{"artifacts":{"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1":{"artifact":"table","caption":"Calculated 0 K equilibrium properties of phases of the pure elements (S, Se) from DFT using PBE þ D3 and PBEsol þ D3, including energy, volume, bulk modulus (B 0 ) and its 0 pressure derivative (B 0 ). Note that (i) the percent errors of the calculated volumes with respect to experimental data are also shown; (ii) all the calculated properties do not consider the zero point vibrational energy.","label":"1","page":5},"sha256:160fe195efb9b406/p3/tab-2":{"artifact":"table","caption":"Crystal structure data for solid phases in Al–X (X = S, Se, Te) systems","label":"2","page":3},"sha256:193b1abe9db6a119/p2/tab-i":{"artifact":"table","caption":"Crystal structures of solid phases in the Ge-X (X = As, Se, S, P) systems","label":"I","page":2},"sha256:d82014859b8cdb79/p6/tab-a.2":{"artifact":"table","caption":"Calculated lattice parameters (Å and degrees) of elemental sulfur compared with experimental data.","label":"A.2","page":6}},"cite_as":{"also_cite":["the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work)"],"bibtex":"@misc{orchid_literature_2026,\n  author    = {Arr{\\'o}yave, Raymundo and Saal, James and Shin, Dongwon},\n  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},\n  version   = {2026.10},\n  publisher = {Zenodo},\n  year      = {2026},\n  doi       = {10.5281/zenodo.23735569},\n  url       = {https://doi.org/10.5281/zenodo.23735569},\n  note      = {Version 1, machine-extracted}\n}","dataset":"literature","doi":"10.5281/zenodo.23735569","license":"CC-BY-4.0","part_of":{"bibtex":"@misc{orchid_data_2026,\n  author    = {Arr{\\'o}yave, Raymundo and Saal, James and Shin, Dongwon},\n  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},\n  version   = {2026.10},\n  publisher = {Zenodo},\n  year      = {2026},\n  doi       = {10.5281/zenodo.23736065},\n  url       = {https://doi.org/10.5281/zenodo.23736065},\n  note      = {Version 1, machine-extracted}\n}","doi":"10.5281/zenodo.23736065","text":"R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065","title":"ORCHID data: umbrella record of the ORCHID datasets","url":"https://doi.org/10.5281/zenodo.23736065"},"release_tag":"v2026.10","status":"Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.","text":"R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569","title":"ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature","url":"https://doi.org/10.5281/zenodo.23735569","version":"2026.10"},"contexts":{},"elements":["S"],"licence":"CC BY 4.0 (ORCHID data; quotes are short excerpts kept for verification, the publishers' copyright, not relicensed)","models":{},"note":"records[].locator.ref -> artifacts; records[].model -> models (full records: orchid-literature.jsonl.gz)","papers":{"doi:10.1007/bf02868307":{"authors":["H. W. King"],"citation":"H. W. King, Crystal structures of the elements at 25°C, Bulletin of Alloy Phase Diagrams 2, 401-402 (1981).","container":"Bulletin of Alloy Phase Diagrams","doi":"10.1007/bf02868307","doi_url":"https://doi.org/10.1007/bf02868307","id":"doi:10.1007/bf02868307","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"Crystal structures of the elements at 25°C","year":1981},"doi:10.1007/s11664-022-09474-1":{"authors":["Shanxiong Chen","Jiong Wang","Shangzhao Yu","Biao Hu","Qing Wu","Yong Du"],"citation":"Shanxiong Chen, Jiong Wang, Shangzhao Yu, Biao Hu, Qing Wu, Yong Du, Thermodynamic Modeling of the Ge-X (X = As, Se, S, P) Systems, J. Electron. Mater. 51, 2114-2130 (2022).","container":"J. Electron. Mater.","doi":"10.1007/s11664-022-09474-1","doi_url":"https://doi.org/10.1007/s11664-022-09474-1","id":"doi:10.1007/s11664-022-09474-1","kind":"corpus_paper","metadata_source":"crossref","pdf_sha256_prefix":"193b1abe9db6a119","roles":["reporting_paper"],"source_kinds":["journal_article"],"title":"Thermodynamic Modeling of the Ge-X (X = As, Se, S, P) Systems","year":2022},"doi:10.1007/s11669-019-00733-z":{"authors":["Chenying Shi","Biaobiao Yang","Biao Hu","Yong Du","Sheng Yao"],"citation":"Chenying Shi, Biaobiao Yang, Biao Hu, Yong Du, Sheng Yao, Thermodynamic Description of the Al–X (X = S, Se, Te) Systems, J. Phase Equilib. Diffus. 40, 392-402 (2019).","container":"J. Phase Equilib. Diffus.","doi":"10.1007/s11669-019-00733-z","doi_url":"https://doi.org/10.1007/s11669-019-00733-z","id":"doi:10.1007/s11669-019-00733-z","kind":"corpus_paper","metadata_source":"crossref","pdf_sha256_prefix":"160fe195efb9b406","roles":["reporting_paper"],"source_kinds":["journal_article"],"title":"Thermodynamic Description of the Al–X (X = S, Se, Te) Systems","year":2019},"doi:10.1016/j.calphad.2010.07.002":{"authors":["Rongxiang Hu","Michael C. Gao","Ömer N. Doğan","Paul King","Michael Widom"],"citation":"Rongxiang Hu, Michael C. Gao, Ömer N. Doğan, Paul King, Michael Widom, Thermodynamic modeling of the Pd–S system supported by first-principles calculations, Calphad 34, 324-331 (2010).","container":"Calphad","doi":"10.1016/j.calphad.2010.07.002","doi_url":"https://doi.org/10.1016/j.calphad.2010.07.002","id":"doi:10.1016/j.calphad.2010.07.002","kind":"corpus_paper","metadata_source":"crossref","pdf_sha256_prefix":"d82014859b8cdb79","roles":["reporting_paper"],"source_kinds":["journal_article"],"title":"Thermodynamic modeling of the Pd–S system supported by first-principles calculations","year":2010},"doi:10.1016/j.jallcom.2016.10.037":{"authors":["Pin-Wen Guan","Shun-Li Shang","Greta Lindwall","Tim Anderson","Zi-Kui Liu"],"citation":"Pin-Wen Guan, Shun-Li Shang, Greta Lindwall, Tim Anderson, Zi-Kui Liu, First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys, Journal of Alloys and Compounds 694, 510-521 (2017).","container":"Journal of Alloys and Compounds","doi":"10.1016/j.jallcom.2016.10.037","doi_url":"https://doi.org/10.1016/j.jallcom.2016.10.037","id":"doi:10.1016/j.jallcom.2016.10.037","kind":"corpus_paper","metadata_source":"crossref","pdf_sha256_prefix":"16f97e79239cd3df","roles":["reporting_paper"],"source_kinds":["journal_article"],"title":"First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys","year":2017},"doi:10.1016/j.physb.2005.11.118":{"authors":["I.D. Reid","S.F.J. Cox","U.A. Jayasooriya","U. Zimmermann"],"citation":"I.D. Reid, S.F.J. Cox, U.A. Jayasooriya, U. Zimmermann, Muon-spin relaxation in sulfur, Physica B: Condensed Matter 374-375, 408-411 (2006).","container":"Physica B: Condensed Matter","doi":"10.1016/j.physb.2005.11.118","doi_url":"https://doi.org/10.1016/j.physb.2005.11.118","id":"doi:10.1016/j.physb.2005.11.118","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"Muon-spin relaxation in sulfur","year":2006},"doi:10.1016/s0022-3697(72)80432-3":{"authors":["S.N. Vaidya","G.C. Kennedy"],"citation":"S.N. Vaidya, G.C. Kennedy, Compressibility of 22 elemental solids to 45 KB, Journal of Physics and Chemistry of Solids 33, 1377-1389 (1972).","container":"Journal of Physics and Chemistry of Solids","doi":"10.1016/s0022-3697(72)80432-3","doi_url":"https://doi.org/10.1016/s0022-3697(72)80432-3","id":"doi:10.1016/s0022-3697(72)80432-3","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"Compressibility of 22 elemental solids to 45 KB","year":1972},"doi:10.1021/ja01084a052":{"authors":["Donald E. Sands"],"citation":"Donald E. Sands, The Crystal Structure of Monoclinic (β) Sulfur, J. Am. Chem. Soc. 87, 1395-1396 (1965).","container":"J. Am. Chem. Soc.","doi":"10.1021/ja01084a052","doi_url":"https://doi.org/10.1021/ja01084a052","id":"doi:10.1021/ja01084a052","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"The Crystal Structure of Monoclinic (β) Sulfur","year":1965},"doi:10.1103/physrevb.48.569":{"authors":["Huan Luo","Arthur L. Ruoff"],"citation":"Huan Luo, Arthur L. Ruoff, X-ray-diffraction study of sulfur to 32 GPa: Amorphization at 25 GPa, Phys. Rev. B 48, 569-572 (1993).","container":"Phys. Rev. B","doi":"10.1103/physrevb.48.569","doi_url":"https://doi.org/10.1103/physrevb.48.569","id":"doi:10.1103/physrevb.48.569","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"X-ray-diffraction study of sulfur to 32 GPa: Amorphization at 25 GPa","year":1993},"doi:10.1107/s0108270187088152":{"authors":["S. J. Rettig","J. Trotter"],"citation":"S. J. Rettig, J. Trotter, Refinement of the structure of orthorhombic sulfur, α-S8, Acta Crystallogr C Cryst Struct Commun 43, 2260-2262 (1987).","container":"Acta Crystallogr C Cryst Struct Commun","doi":"10.1107/s0108270187088152","doi_url":"https://doi.org/10.1107/s0108270187088152","id":"doi:10.1107/s0108270187088152","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"Refinement of the structure of orthorhombic sulfur, α-S8","year":1987},"doi:10.1107/s0365110x55000807":{"authors":["J. D. H. Donnay"],"citation":"J. D. H. Donnay, The lattice of rhombohedral sulfur, Acta Cryst 8, 245-245 (1955).","container":"Acta Cryst","doi":"10.1107/s0365110x55000807","doi_url":"https://doi.org/10.1107/s0365110x55000807","id":"doi:10.1107/s0365110x55000807","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"The lattice of rhombohedral sulfur","year":1955},"doi:10.1107/s0567740874004961":{"authors":["Y. Watanabe"],"citation":"Y. Watanabe, The crystal structure of monoclinic γ-sulphur, Acta Crystallogr B Struct Crystallogr Cryst Chem 30, 1396-1401 (1974).","container":"Acta Crystallogr B Struct Crystallogr Cryst Chem","doi":"10.1107/s0567740874004961","doi_url":"https://doi.org/10.1107/s0567740874004961","id":"doi:10.1107/s0567740874004961","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"The crystal structure of monoclinic γ-sulphur","year":1974},"doi:10.1515/znb-1980-1111":{"authors":["Ralf Steudel","Jürgen Steidel","Joachim Pickardt","Fritz Schuster","Richard Reinhardt"],"citation":"Ralf Steudel, Jürgen Steidel, Joachim Pickardt, Fritz Schuster, Richard Reinhardt, X-ray Structural Analyses of Two Allotropes of Cycloheptasulfur ( γ and δ-S<sub>7</sub> ) [1], Zeitschrift für Naturforschung B 35, 1378-1383 (1980).","container":"Zeitschrift für Naturforschung B","doi":"10.1515/znb-1980-1111","doi_url":"https://doi.org/10.1515/znb-1980-1111","id":"doi:10.1515/znb-1980-1111","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"X-ray Structural Analyses of Two Allotropes of Cycloheptasulfur ( γ and δ-S<sub>7</sub> ) [1]","year":1980},"doi:10.2307/20023541":{"authors":["P. W. Bridgman"],"citation":"P. W. Bridgman, Linear Compressions to 30,000 Kg/Cm⁲, including Relatively Incompressible Substances, Proceedings of the American Academy of Arts and Sciences 77, 189 (1949).","container":"Proceedings of the American Academy of Arts and Sciences","doi":"10.2307/20023541","doi_url":"https://doi.org/10.2307/20023541","id":"doi:10.2307/20023541","kind":"cited_work","metadata_source":"crossref","roles":["cited_source"],"source_kinds":["cited_work"],"title":"Linear Compressions to 30,000 Kg/Cm⁲, including Relatively Incompressible Substances","year":1949}},"part":1,"parts":1,"records":[{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0108270187088152","first_author":"Rettig","kind":"unknown","label":"77","paper":"doi:10.1107/s0108270187088152","reference":"S.J. Rettig, J. Trotter, Refinement of the structure of orthorhombic sulfur, alpha-S8, Acta Crystallogr. C 43 (1987) 2260e2262.","status":"resolved","year":"1987"},{"doi":"10.2307/20023541","first_author":"Bridgman","kind":"unknown","label":"54","paper":"doi:10.2307/20023541","reference":"P.W. Bridgman, Linear compressions to 30,000 kg/cm2, including relatively incompressible substances, Proc. Am. Acad. Arts Sci. 77 (1949) 189e234.","status":"resolved","year":"1949"},{"doi":"10.1016/s0022-3697(72)80432-3","first_author":"Vaidya","kind":"unknown","label":"55","paper":"doi:10.1016/s0022-3697(72)80432-3","reference":"S.N. Vaidya, G.C. Kennedy, Compressibility of 22 elemental solids to 45 kB, J. Phys. Chem. Solids 33 (1972) 1377.","status":"resolved","year":"1972"},{"first_author":"Saunders","kind":"unknown","label":"56","reference":"G.A. Saunders, Y.K. Yogurtcu, J.E. Macdonald, G.S. Pawley, The elastic behavior of orthorhombic sulfur under pressure, P Roy. Soc. Lond A Mat. 407 (1986) 325e342.","status":"resolved","year":"1986"},{"doi":"10.1103/physrevb.48.569","first_author":"Luo","kind":"unknown","label":"57","paper":"doi:10.1103/physrevb.48.569","reference":"H. Luo, A.L. Ruoff, X-ray diffraction study of sulfur to 32 GPa - amorphization at 25 GPa, Phys. Rev. B 48 (1993) 569e572.","status":"resolved","year":"1993"}],"component":"S","conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":null,"before":0.0,"evidence":{"caption":"Calculated 0 K equilibrium properties of phases of the pure elements (S, Se) from DFT using PBE þ D3 and PBEsol þ D3, including energy, volume, bulk modulus (B ","why":"0 K is the temperature of the first-principles columns of the table, not of this cited experimental value; formation quantities are standard (298.15 K), others unstated"},"field":"temperature_K","gate":"R2","rule":"experimental_value_from_0K_caption","visual_check":{"checked":"2026-10-24","image_sha256":"797bae5146d08da7016bcf863d95822304e3e45ac67e031a49aad7fa228cf482","page":3,"pdf_sha256_prefix":"664f945fea949860","seen":"Cited experimental values in tables captioned 0 K / first-principles took 0 K; formation quantities are standard (298.15 K), ambient when the caption says so, unstated otherwise.","verdict":"rule_confirmed"}},{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["α-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-3B6MHFIE2Q.7f24b5","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":1},"method":"Expt.","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"α-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r01#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"VOLUME","property_group":"crystal structure","property_printed":"Volume","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":null,"temperature_K_stored":0.0,"temperature_basis":"not_printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":1.288},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07728,"sigma_method":{"basis":"prior","ci95":null,"class":"experimental_unspecified","entry":"value_types/VOLUME/classes/experimental_unspecified","floor":0.003,"floor_unit":"relative (fraction of the value)","n_pairs":0,"prior_source":"orchid_assumed","value":0.07728},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å3/atom","value_type":"VOLUME"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å3/atom","unit_basis":"column_header","unit_printed":"Å3/atom","value":25.76,"value_printed":25.76},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0108270187088152","first_author":"Rettig","kind":"unknown","label":"77","paper":"doi:10.1107/s0108270187088152","reference":"S.J. Rettig, J. Trotter, Refinement of the structure of orthorhombic sulfur, alpha-S8, Acta Crystallogr. C 43 (1987) 2260e2262.","status":"resolved","year":"1987"},{"doi":"10.2307/20023541","first_author":"Bridgman","kind":"unknown","label":"54","paper":"doi:10.2307/20023541","reference":"P.W. Bridgman, Linear compressions to 30,000 kg/cm2, including relatively incompressible substances, Proc. Am. Acad. Arts Sci. 77 (1949) 189e234.","status":"resolved","year":"1949"},{"doi":"10.1016/s0022-3697(72)80432-3","first_author":"Vaidya","kind":"unknown","label":"55","paper":"doi:10.1016/s0022-3697(72)80432-3","reference":"S.N. Vaidya, G.C. Kennedy, Compressibility of 22 elemental solids to 45 kB, J. Phys. Chem. Solids 33 (1972) 1377.","status":"resolved","year":"1972"},{"first_author":"Saunders","kind":"unknown","label":"56","reference":"G.A. Saunders, Y.K. Yogurtcu, J.E. Macdonald, G.S. Pawley, The elastic behavior of orthorhombic sulfur under pressure, P Roy. Soc. Lond A Mat. 407 (1986) 325e342.","status":"resolved","year":"1986"},{"doi":"10.1103/physrevb.48.569","first_author":"Luo","kind":"unknown","label":"57","paper":"doi:10.1103/physrevb.48.569","reference":"H. Luo, A.L. Ruoff, X-ray diffraction study of sulfur to 32 GPa - amorphization at 25 GPa, Phys. Rev. B 48 (1993) 569e572.","status":"resolved","year":"1993"}],"component":"S","conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":null,"before":0.0,"evidence":{"caption":"Calculated 0 K equilibrium properties of phases of the pure elements (S, Se) from DFT using PBE þ D3 and PBEsol þ D3, including energy, volume, bulk modulus (B ","why":"0 K is the temperature of the first-principles columns of the table, not of this cited experimental value; formation quantities are standard (298.15 K), others unstated"},"field":"temperature_K","gate":"R2","rule":"experimental_value_from_0K_caption","visual_check":{"checked":"2026-10-24","image_sha256":"797bae5146d08da7016bcf863d95822304e3e45ac67e031a49aad7fa228cf482","page":3,"pdf_sha256_prefix":"664f945fea949860","seen":"Cited experimental values in tables captioned 0 K / first-principles took 0 K; formation quantities are standard (298.15 K), ambient when the caption says so, unstated otherwise.","verdict":"rule_confirmed"}},{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["α-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-3B6MHFIE2Q.c81365","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":1},"method":"Expt.","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"α-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r01#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"BULK_MODULUS","property_group":"other property","property_printed":"B0","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":null,"temperature_K_stored":0.0,"temperature_basis":"not_printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"printed_range","value":3.404},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":3.404,"sigma_method":{"reason":"no method floor defined for property BULK_MODULUS","value":null},"sigma_printed":{"kind":"range_half_width","taken_as":"half-width","value":3.404},"sigma_reading":{"basis":"last_printed_digit","value":0.0007213},"sigma_scatter":null,"unit":"GPa","value_type":null}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"GPa","unit_basis":"column_header","unit_printed":"GPa","value":11.096,"value_printed":7.692,"value_range":{"max":14.5,"min":7.692}},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["α-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-OYFHJKS6LN.517ed7","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":2},"method":"PBE + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"α-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r02#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"BULK_MODULUS","property_group":"other property","property_printed":"B0","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.2902},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":null,"sigma_effective_reason":"no method floor defined for property BULK_MODULUS","sigma_method":{"reason":"no method floor defined for property BULK_MODULUS","value":null},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"GPa","value_type":null}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"GPa","unit_basis":"column_header","unit_printed":"GPa","value":5.804,"value_printed":5.804},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["α-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-OYFHJKS6LN.c42d77","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":2},"method":"PBE + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"α-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r02#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"VOLUME","property_group":"crystal structure","property_printed":"Volume","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":1.3645},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.8187,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/VOLUME","floor":0.03,"floor_unit":"relative (fraction of the value)","value":0.8187},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å3/atom","value_type":"VOLUME"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å3/atom","unit_basis":"column_header","unit_printed":"Å3/atom","value":27.29,"value_printed":27.29},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["α-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-NAKCCBREZE.187cd0","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":3},"method":"PBEsol + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"α-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r03#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"BULK_MODULUS","property_group":"other property","property_printed":"B0","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.6121},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":null,"sigma_effective_reason":"no method floor defined for property BULK_MODULUS","sigma_method":{"reason":"no method floor defined for property BULK_MODULUS","value":null},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"GPa","value_type":null}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"GPa","unit_basis":"column_header","unit_printed":"GPa","value":12.242,"value_printed":12.242},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["α-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-NAKCCBREZE.5b0b54","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":3},"method":"PBEsol + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"α-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r03#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"VOLUME","property_group":"crystal structure","property_printed":"Volume","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":1.1755},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.7053,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/VOLUME","floor":0.03,"floor_unit":"relative (fraction of the value)","value":0.7053},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å3/atom","value_type":"VOLUME"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å3/atom","unit_basis":"column_header","unit_printed":"Å3/atom","value":23.51,"value_printed":23.51},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["δ-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-DTDFZ2HPTU.1944e1","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":8},"method":"PBE + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"δ-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r08#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"BULK_MODULUS","property_group":"other property","property_printed":"B0","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.3626},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":null,"sigma_effective_reason":"no method floor defined for property BULK_MODULUS","sigma_method":{"reason":"no method floor defined for property BULK_MODULUS","value":null},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"GPa","value_type":null}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"GPa","unit_basis":"column_header","unit_printed":"GPa","value":7.252,"value_printed":7.252},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["δ-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-DTDFZ2HPTU.e41dcd","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":8},"method":"PBE + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"δ-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r08#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"VOLUME","property_group":"crystal structure","property_printed":"Volume","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":1.343},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.8058,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/VOLUME","floor":0.03,"floor_unit":"relative (fraction of the value)","value":0.8058},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å3/atom","value_type":"VOLUME"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å3/atom","unit_basis":"column_header","unit_printed":"Å3/atom","value":26.86,"value_printed":26.86},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["δ-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-SU723RRSI2.ca9956","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":9},"method":"PBEsol + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"δ-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r09#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"BULK_MODULUS","property_group":"other property","property_printed":"B0","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.46745},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":null,"sigma_effective_reason":"no method floor defined for property BULK_MODULUS","sigma_method":{"reason":"no method floor defined for property BULK_MODULUS","value":null},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"GPa","value_type":null}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"GPa","unit_basis":"column_header","unit_printed":"GPa","value":9.349,"value_printed":9.349},{"chemical_system":"S","component":"S","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":"S","before":"S-SE","evidence":{"basis":"phase_formula","overall_composition":{"SE":0.0},"phases":["δ-S"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:computation_context"],"state_fully_specified":false,"system_is_state_subsystem":true},"fold_lpo":3,"fold_lso":3,"id":"ORC-SU723RRSI2.d816b3","locator":{"ref":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1","row":9},"method":"PBEsol + D3","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.jallcom.2016.10.037","own_work_of_paper":true},"overall_composition":{},"overall_composition_basis":"from_formula","overall_composition_stored":{"SE":0.0},"paper":"doi:10.1016/j.jallcom.2016.10.037","paper_id":"doi:10.1016/j.jallcom.2016.10.037","phases":[{"label":"δ-S"}],"pid":"doi:10.1016/j.jallcom.2016.10.037/p5/tab-1/r09#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"VOLUME","property_group":"crystal structure","property_printed":"Volume","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"}},"reference_state_stored":{"S":{"fixed_state_variables":{"T":298.15},"phase":"ORTHORHOMBIC_A16"},"SE":{"fixed_state_variables":{"T":298.15},"phase":"HEXAGONAL_A8"}},"source_system":"S-SE","system":"S","temperature_K":0.0,"temperature_basis":"printed","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":1.11},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.666,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/VOLUME","floor":0.03,"floor_unit":"relative (fraction of the value)","value":0.666},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å3/atom","value_type":"VOLUME"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å3/atom","unit_basis":"column_header","unit_printed":"Å3/atom","value":22.2,"value_printed":22.2},{"chemical_system":"S","cited_sources":[{"doi":"10.1007/bf02868307","first_author":"King","kind":"unknown","label":"18","paper":"doi:10.1007/bf02868307","reference":"H.W. King, Crystal Structures of the Elements at 25 \u0003C, Bull. Alloys Phase Diagr., 1981, 2(2), p 401-402","status":"resolved","year":"1981"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AL-S-SE-TE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"S":1.0,"SE":0.0,"TE":0.0},"phases":["(αS)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":0,"fold_lso":3,"id":"ORC-BIN43XJXNE.1e1a95","locator":{"ref":"sha256:160fe195efb9b406/p3/tab-2","row":2},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","measured_in":"doi:10.1007/bf02868307","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"S":1.0,"SE":0.0,"TE":0.0},"paper":"doi:10.1007/s11669-019-00733-z","paper_id":"doi:10.1007/s11669-019-00733-z","phases":[{"label":"(αS)"}],"pid":"sha256:160fe195efb9b406/p3/tab-2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AL-S-SE-TE","structure":{"pearson_symbol":"oF128","prototype":"αS"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":5e-05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002831,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002831},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":5e-05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.2866,"value_stored":1.2866},{"chemical_system":"S","cited_sources":[{"doi":"10.1007/bf02868307","first_author":"King","kind":"unknown","label":"18","paper":"doi:10.1007/bf02868307","reference":"H.W. King, Crystal Structures of the Elements at 25 \u0003C, Bull. Alloys Phase Diagr., 1981, 2(2), p 401-402","status":"resolved","year":"1981"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AL-S-SE-TE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"S":1.0,"SE":0.0,"TE":0.0},"phases":["(αS)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":0,"fold_lso":3,"id":"ORC-BIN43XJXNE.259a17","locator":{"ref":"sha256:160fe195efb9b406/p3/tab-2","row":2},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","measured_in":"doi:10.1007/bf02868307","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"S":1.0,"SE":0.0,"TE":0.0},"paper":"doi:10.1007/s11669-019-00733-z","paper_id":"doi:10.1007/s11669-019-00733-z","phases":[{"label":"(αS)"}],"pid":"sha256:160fe195efb9b406/p3/tab-2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AL-S-SE-TE","structure":{"pearson_symbol":"oF128","prototype":"αS"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":5e-05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002302,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002302},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":5e-05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.0465,"value_stored":1.0465},{"chemical_system":"S","cited_sources":[{"doi":"10.1007/bf02868307","first_author":"King","kind":"unknown","label":"18","paper":"doi:10.1007/bf02868307","reference":"H.W. King, Crystal Structures of the Elements at 25 \u0003C, Bull. Alloys Phase Diagr., 1981, 2(2), p 401-402","status":"resolved","year":"1981"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AL-S-SE-TE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"S":1.0,"SE":0.0,"TE":0.0},"phases":["(αS)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":0,"fold_lso":3,"id":"ORC-BIN43XJXNE.2abb9c","locator":{"ref":"sha256:160fe195efb9b406/p3/tab-2","row":2},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","measured_in":"doi:10.1007/bf02868307","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"S":1.0,"SE":0.0,"TE":0.0},"paper":"doi:10.1007/s11669-019-00733-z","paper_id":"doi:10.1007/s11669-019-00733-z","phases":[{"label":"(αS)"}],"pid":"sha256:160fe195efb9b406/p3/tab-2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AL-S-SE-TE","structure":{"pearson_symbol":"oF128","prototype":"αS"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":5e-05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.005387,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.005387},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":5e-05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":2.4486,"value_stored":2.4486},{"chemical_system":"S","cited_sources":[{"doi":"10.1016/j.physb.2005.11.118","first_author":"Reid","kind":"unknown","label":"19","paper":"doi:10.1016/j.physb.2005.11.118","reference":"I.D. Reid, S.F.J. Cox, U.A. Jayasooriya, and U. Zimmermann, Muon-Spin Relaxation in Sulfur, Phys. B, 2006, 374, p 408-411","status":"resolved","year":"2006"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AL-S-SE-TE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"S":1.0,"SE":0.0,"TE":0.0},"phases":["(βS)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":0,"fold_lso":3,"id":"ORC-GDS6FHXYWZ.0f4e4c","locator":{"ref":"sha256:160fe195efb9b406/p3/tab-2","row":3},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"S":1.0,"SE":0.0,"TE":0.0},"paper":"doi:10.1007/s11669-019-00733-z","paper_id":"doi:10.1007/s11669-019-00733-z","phases":[{"label":"(βS)"}],"pid":"sha256:160fe195efb9b406/p3/tab-2/r03#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AL-S-SE-TE","structure":{"pearson_symbol":"mP48"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002416,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002416},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.098,"value_stored":1.098},{"chemical_system":"S","cited_sources":[{"doi":"10.1016/j.physb.2005.11.118","first_author":"Reid","kind":"unknown","label":"19","paper":"doi:10.1016/j.physb.2005.11.118","reference":"I.D. Reid, S.F.J. Cox, U.A. Jayasooriya, and U. Zimmermann, Muon-Spin Relaxation in Sulfur, Phys. B, 2006, 374, p 408-411","status":"resolved","year":"2006"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AL-S-SE-TE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"S":1.0,"SE":0.0,"TE":0.0},"phases":["(βS)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":0,"fold_lso":3,"id":"ORC-GDS6FHXYWZ.35fe88","locator":{"ref":"sha256:160fe195efb9b406/p3/tab-2","row":3},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"S":1.0,"SE":0.0,"TE":0.0},"paper":"doi:10.1007/s11669-019-00733-z","paper_id":"doi:10.1007/s11669-019-00733-z","phases":[{"label":"(βS)"}],"pid":"sha256:160fe195efb9b406/p3/tab-2/r03#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AL-S-SE-TE","structure":{"pearson_symbol":"mP48"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002402,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002402},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.092,"value_stored":1.092},{"chemical_system":"S","cited_sources":[{"doi":"10.1016/j.physb.2005.11.118","first_author":"Reid","kind":"unknown","label":"19","paper":"doi:10.1016/j.physb.2005.11.118","reference":"I.D. Reid, S.F.J. Cox, U.A. Jayasooriya, and U. Zimmermann, Muon-Spin Relaxation in Sulfur, Phys. B, 2006, 374, p 408-411","status":"resolved","year":"2006"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AL-S-SE-TE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"S":1.0,"SE":0.0,"TE":0.0},"phases":["(βS)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":0,"fold_lso":3,"id":"ORC-GDS6FHXYWZ.ddb794","locator":{"ref":"sha256:160fe195efb9b406/p3/tab-2","row":3},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"S":1.0,"SE":0.0,"TE":0.0},"paper":"doi:10.1007/s11669-019-00733-z","paper_id":"doi:10.1007/s11669-019-00733-z","phases":[{"label":"(βS)"}],"pid":"sha256:160fe195efb9b406/p3/tab-2/r03#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AL-S-SE-TE","structure":{"pearson_symbol":"mP48"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":5e-05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002443,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002443},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":5e-05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.1104,"value_stored":1.1104},{"chemical_system":"S","cited_sources":[{"first_author":"King","kind":"unknown","label":"19","reference":"H. King, Crystal Structures of the Elements at 25 °C. J. Phase Equilib. Diffus. 2, 401 (1981).","status":"resolved","year":"1981"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AS-GE-P-S-SE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"GE":0.0,"P":0.0,"S":1.0,"SE":0.0},"phases":["(S)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZTVLIRKTRW.29643f","locator":{"ref":"sha256:193b1abe9db6a119/p2/tab-i","row":9},"observation_type":"structural_property","origin":{"basis":"cited_work_title_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"GE":0.0,"P":0.0,"S":1.0,"SE":0.0},"paper":"doi:10.1007/s11664-022-09474-1","paper_id":"doi:10.1007/s11664-022-09474-1","phases":[{"label":"(S)"}],"pid":"sha256:193b1abe9db6a119/p2/tab-i/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AS-GE-P-S-SE","structure":{"pearson_symbol":"mP48"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002429,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002429},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.104,"value_stored":1.104},{"chemical_system":"S","cited_sources":[{"first_author":"King","kind":"unknown","label":"19","reference":"H. King, Crystal Structures of the Elements at 25 °C. J. Phase Equilib. Diffus. 2, 401 (1981).","status":"resolved","year":"1981"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AS-GE-P-S-SE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"GE":0.0,"P":0.0,"S":1.0,"SE":0.0},"phases":["(S)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZTVLIRKTRW.6d9d4e","locator":{"ref":"sha256:193b1abe9db6a119/p2/tab-i","row":9},"observation_type":"structural_property","origin":{"basis":"cited_work_title_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"GE":0.0,"P":0.0,"S":1.0,"SE":0.0},"paper":"doi:10.1007/s11664-022-09474-1","paper_id":"doi:10.1007/s11664-022-09474-1","phases":[{"label":"(S)"}],"pid":"sha256:193b1abe9db6a119/p2/tab-i/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AS-GE-P-S-SE","structure":{"pearson_symbol":"mP48"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002416,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002416},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.098,"value_stored":1.098},{"chemical_system":"S","cited_sources":[{"first_author":"King","kind":"unknown","label":"19","reference":"H. King, Crystal Structures of the Elements at 25 °C. J. Phase Equilib. Diffus. 2, 401 (1981).","status":"resolved","year":"1981"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"corrections":[{"after":"S","before":"AS-GE-P-S-SE","evidence":{"basis":"overall_composition_all_elements","overall_composition":{"GE":0.0,"P":0.0,"S":1.0,"SE":0.0},"phases":["(S)"]},"field":"system","gate":"A1","rule":"system_of_the_state"}],"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","system_is_state_subsystem":true},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZTVLIRKTRW.cda90a","locator":{"ref":"sha256:193b1abe9db6a119/p2/tab-i","row":9},"observation_type":"structural_property","origin":{"basis":"cited_work_title_experimental","class":"experimental","own_work_of_paper":false},"overall_composition":{"S":1.0},"overall_composition_basis":"from_formula","overall_composition_stored":{"GE":0.0,"P":0.0,"S":1.0,"SE":0.0},"paper":"doi:10.1007/s11664-022-09474-1","paper_id":"doi:10.1007/s11664-022-09474-1","phases":[{"label":"(S)"}],"pid":"sha256:193b1abe9db6a119/p2/tab-i/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","source_system":"AS-GE-P-S-SE","structure":{"pearson_symbol":"mP48"},"system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.002402,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.002402},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":1.092,"value_stored":1.092},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-S4S2UJGQGT.c9c2c2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":1},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r01#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04021,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04021},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.021,"value_stored":4.021},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-S4S2UJGQGT.d246bc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":1},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r01#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1024,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1024},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.24,"value_stored":10.24},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-AUY7PCSW3I.08be32","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":2},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09328,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09328},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.328,"value_stored":9.328},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-AUY7PCSW3I.2b0821","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":2},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0893,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0893},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.93,"value_stored":8.93},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-AUY7PCSW3I.6681bc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":2},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07454,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07454},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.454,"value_stored":7.454},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-AUY7PCSW3I.a59f3a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":2},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r02#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":102.7},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JVYHDT2MNW.10c87a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":3},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r03#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1276,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1276},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.759,"value_stored":12.759},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JVYHDT2MNW.74d73f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":3},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r03#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08654,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08654},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.654,"value_stored":8.654},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JVYHDT2MNW.b27d85","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":3},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r03#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08018,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08018},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.018,"value_stored":8.018},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UTP2M5VBQW.215e49","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":4},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r04#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2024,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2024},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.243,"value_stored":20.243},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UTP2M5VBQW.e2ff4d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":4},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r04#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05808,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05808},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.808,"value_stored":5.808},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UTP2M5VBQW.f03e02","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":4},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r04#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1444,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1444},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.436,"value_stored":14.436},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UHHE67QMAO.2d41f1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":5},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r05#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1053,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1053},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.53,"value_stored":10.53},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UHHE67QMAO.3ddb5a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":5},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r05#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1029,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1029},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.286,"value_stored":10.286},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UHHE67QMAO.6dae98","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":5},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r05#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":94.8},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UHHE67QMAO.b02670","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":5},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r05#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1027,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1027},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.268,"value_stored":10.268},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ALCULCR2OB.002bcc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":6},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r06#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09958,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09958},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.958,"value_stored":9.958},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ALCULCR2OB.2c0bb8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":6},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r06#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2355,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2355},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.55,"value_stored":23.55},{"calculation_settings":{"cutoff":"500 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ALCULCR2OB.5055a5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":6},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r06#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1226,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1226},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.262,"value_stored":12.262},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JWJLPGWOPV.5ed3d5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":7},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r07#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.102,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.102},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.198,"value_stored":10.198},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JWJLPGWOPV.676b6e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":7},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r07#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.03961,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.03961},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":3.961,"value_stored":3.961},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-L2ROAX7A4E.1d911a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":8},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r08#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07384,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07384},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.384,"value_stored":7.384},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-L2ROAX7A4E.51a896","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":8},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r08#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09245,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09245},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.245,"value_stored":9.245},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-L2ROAX7A4E.c27b1d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":8},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r08#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":102.9},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-L2ROAX7A4E.fde804","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":8},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r08#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08842,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08842},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.842,"value_stored":8.842},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4WP5RFCIKP.282303","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":9},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1266,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1266},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.656,"value_stored":12.656},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4WP5RFCIKP.c61c85","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":9},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":123.7},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4WP5RFCIKP.ded2f4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":9},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07934,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07934},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.934,"value_stored":7.934},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4WP5RFCIKP.df6ef1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":9},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r09#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08527,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08527},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.527,"value_stored":8.527},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UFNULSZKY6.80c2bb","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":10},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r10#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05747,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05747},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.747,"value_stored":5.747},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UFNULSZKY6.b4743e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":10},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r10#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2003,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2003},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.033,"value_stored":20.033},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UFNULSZKY6.d1a84a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":10},"merged_ids":["ORC-UTP2M5VBQW.5a5132"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r04#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r10#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.6},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-UFNULSZKY6.e2932f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":10},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r10#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.143,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.143},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.301,"value_stored":14.301},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HWCZALS4V4.2f3f21","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":100},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r100#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1463,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1463},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.627,"value_stored":14.627},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HWCZALS4V4.6dfb3e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":100},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r100#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.5},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HWCZALS4V4.96b2dc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":100},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r100#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05866,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05866},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.866,"value_stored":5.866},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HWCZALS4V4.aebb9a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":100},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r100#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2046,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2046},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.46,"value_stored":20.46},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BNMDK2IU4F.09401f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":101},"merged_ids":["ORC-WBKT5FUNW4.17c61a"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r29#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r101#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":94.6},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BNMDK2IU4F.4fb6b3","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":101},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r101#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.106,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.106},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.6,"value_stored":10.6},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BNMDK2IU4F.da5f69","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":101},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r101#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1047,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1047},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.467,"value_stored":10.467},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BNMDK2IU4F.f8603e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":101},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r101#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1042,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1042},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.424,"value_stored":10.424},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HCTDCV7DYT.045c78","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":102},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r102#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1248,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1248},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.477,"value_stored":12.477},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HCTDCV7DYT.bf482e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":102},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r102#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.101,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.101},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.096,"value_stored":10.096},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HCTDCV7DYT.c75e59","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":102},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r102#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.237,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.237},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.696,"value_stored":23.696},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7BNKZCIDTJ.771642","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":103},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r103#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1091,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1091},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.909,"value_stored":10.909},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7BNKZCIDTJ.a36894","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":103},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r103#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0624,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0624},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.24,"value_stored":6.24},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7C4MGHI47Q.45baf9","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":104},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r104#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":90.0},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7C4MGHI47Q.b0c467","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":104},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r104#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09063,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09063},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.063,"value_stored":9.063},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7C4MGHI47Q.d84e13","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":104},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r104#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1179,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1179},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.786,"value_stored":11.786},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7C4MGHI47Q.e80876","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":104},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r104#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1268,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1268},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.678,"value_stored":12.678},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ64NH2FKP.3685d0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":105},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r105#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":129.7},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ64NH2FKP.5db9c8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":105},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r105#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1089,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1089},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.886,"value_stored":10.886},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ64NH2FKP.799fad","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":105},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r105#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1332,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1332},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.321,"value_stored":13.321},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ64NH2FKP.e8e1b8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":105},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r105#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1526,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1526},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.258,"value_stored":15.258},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMB663OH6T.371664","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":106},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r106#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1755,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1755},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":17.547,"value_stored":17.547},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMB663OH6T.bd228b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":106},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r106#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2407,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2407},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":24.066,"value_stored":24.066},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMB663OH6T.fc1569","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":106},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r106#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06828,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06828},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.828,"value_stored":6.828},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G3LYGSB3K5.15683b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":107},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r107#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1296,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1296},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.961,"value_stored":12.961},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G3LYGSB3K5.3ea7c9","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":107},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r107#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":100.7},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G3LYGSB3K5.97bbc6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":107},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r107#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1289,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1289},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.887,"value_stored":12.887},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G3LYGSB3K5.9c63f9","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":107},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r107#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1237,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1237},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.371,"value_stored":12.371},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BEZ4G5U73V.0159a2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":108},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r108#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1356,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1356},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.558,"value_stored":13.558},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BEZ4G5U73V.56bf50","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":108},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r108#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.277,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.277},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":27.702,"value_stored":27.702},{"calculation_settings":{"cutoff":"500 eV","functional":"AM05","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BEZ4G5U73V.a10316","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":108},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r108#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.158,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.158},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.798,"value_stored":15.798},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0365110x55000807","first_author":"Donnay","kind":"unknown","label":"50","paper":"doi:10.1107/s0365110x55000807","reference":"J.D.H. Donnay, Acta Crystallogr. 8 (1955) 245–246.","status":"resolved","year":"1955"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IZCGY7NU7P.4c5257","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":109},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r109#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02398},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.9,"value_stored":10.9},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0365110x55000807","first_author":"Donnay","kind":"unknown","label":"50","paper":"doi:10.1107/s0365110x55000807","reference":"J.D.H. Donnay, Acta Crystallogr. 8 (1955) 245–246.","status":"resolved","year":"1955"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IZCGY7NU7P.e89e13","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":109},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r109#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.009394,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.009394},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.27,"value_stored":4.27},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q33TUVRSK6.2d257d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":11},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r11#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1038,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1038},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.384,"value_stored":10.384},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q33TUVRSK6.367caf","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":11},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r11#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":94.3},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q33TUVRSK6.4355f3","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":11},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r11#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1021,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1021},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.21,"value_stored":10.21},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q33TUVRSK6.9ef91e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":11},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r11#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1015,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1015},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.146,"value_stored":10.146},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LVLNV6DMKG.0f33ce","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":110},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r110#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05,"sigma_method":{"basis":"prior","ci95":null,"class":"unknown","entry":"value_types/LATTICE_ANGLE/classes/unknown","floor":0.05,"floor_unit":"degree","n_pairs":2,"prior_source":"orchid_assumed","value":0.05},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":102.1},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LVLNV6DMKG.14f1d1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":110},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r110#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.01681,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.01681},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.641,"value_stored":7.641},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LVLNV6DMKG.4b4e40","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":110},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r110#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0213,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.0213},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.68,"value_stored":9.68},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LVLNV6DMKG.858e01","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":110},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r110#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0207,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.0207},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.409,"value_stored":9.409},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0567740874004961","first_author":"Watanabe","kind":"assessment","label":"52","paper":"doi:10.1107/s0567740874004961","reference":"Y. Watanabe, Acta Crystallogr. B 30 (1974) 1396–1401.","status":"resolved","year":"1974"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Y3GCF5BRAX.2fbaec","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":111},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r111#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.02058,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02058},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.356,"value_stored":9.356},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0567740874004961","first_author":"Watanabe","kind":"assessment","label":"52","paper":"doi:10.1107/s0567740874004961","reference":"Y. Watanabe, Acta Crystallogr. B 30 (1974) 1396–1401.","status":"resolved","year":"1974"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Y3GCF5BRAX.a4cb98","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":111},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r111#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05,"sigma_method":{"basis":"prior","ci95":null,"class":"unknown","entry":"value_types/LATTICE_ANGLE/classes/unknown","floor":0.05,"floor_unit":"degree","n_pairs":2,"prior_source":"orchid_assumed","value":0.05},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":125.0},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0567740874004961","first_author":"Watanabe","kind":"assessment","label":"52","paper":"doi:10.1107/s0567740874004961","reference":"Y. Watanabe, Acta Crystallogr. B 30 (1974) 1396–1401.","status":"resolved","year":"1974"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Y3GCF5BRAX.d3dffe","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":111},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r111#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.02866,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02866},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.025,"value_stored":13.025},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0567740874004961","first_author":"Watanabe","kind":"assessment","label":"52","paper":"doi:10.1107/s0567740874004961","reference":"Y. Watanabe, Acta Crystallogr. B 30 (1974) 1396–1401.","status":"resolved","year":"1974"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Y3GCF5BRAX.eba1ae","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":111},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r111#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.01857,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.01857},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.442,"value_stored":8.442},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XRXXY5D2V5.4ab519","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":112},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r112#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05,"sigma_method":{"basis":"prior","ci95":null,"class":"unknown","entry":"value_types/LATTICE_ANGLE/classes/unknown","floor":0.05,"floor_unit":"degree","n_pairs":2,"prior_source":"orchid_assumed","value":0.05},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":133.9},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XRXXY5D2V5.91b490","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":112},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r112#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0132,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.0132},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.998,"value_stored":5.998},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XRXXY5D2V5.ca676e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":112},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r112#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.03321,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.03321},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.096,"value_stored":15.096},{"chemical_system":"S","cited_sources":[{"doi":"10.1515/znb-1980-1111","first_author":"Steudel","kind":"unknown","label":"51","paper":"doi:10.1515/znb-1980-1111","reference":"R. Steudel, J. Steidel, J. Pickardt, F. Schuster, R. Reinhardt, Z. Naturforsch. B: Anorg. Chem., Org. Chem. 35 (1980) 1378–1383.","status":"resolved","year":"1980"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XRXXY5D2V5.eccb6a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":112},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r112#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04609,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.04609},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.951,"value_stored":20.951},{"chemical_system":"S","cited_sources":[{"doi":"10.1021/ja01084a052","first_author":"Sands","kind":"unknown","label":"53","paper":"doi:10.1021/ja01084a052","reference":"D.E. Sands, J. Am. Chem. Soc. 87 (1965) 1395–1396.","status":"resolved","year":"1965"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJOJ72THKP.12266b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":113},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r113#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.02411,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02411},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.96,"value_stored":10.96},{"chemical_system":"S","cited_sources":[{"doi":"10.1021/ja01084a052","first_author":"Sands","kind":"unknown","label":"53","paper":"doi:10.1021/ja01084a052","reference":"D.E. Sands, J. Am. Chem. Soc. 87 (1965) 1395–1396.","status":"resolved","year":"1965"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJOJ72THKP.adf7c2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":113},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r113#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.02424,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02424},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.02,"value_stored":11.02},{"chemical_system":"S","cited_sources":[{"doi":"10.1021/ja01084a052","first_author":"Sands","kind":"unknown","label":"53","paper":"doi:10.1021/ja01084a052","reference":"D.E. Sands, J. Am. Chem. Soc. 87 (1965) 1395–1396.","status":"resolved","year":"1965"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJOJ72THKP.ae0c71","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":113},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r113#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05,"sigma_method":{"basis":"prior","ci95":null,"class":"unknown","entry":"value_types/LATTICE_ANGLE/classes/unknown","floor":0.05,"floor_unit":"degree","n_pairs":2,"prior_source":"orchid_assumed","value":0.05},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":96.7},{"chemical_system":"S","cited_sources":[{"doi":"10.1021/ja01084a052","first_author":"Sands","kind":"unknown","label":"53","paper":"doi:10.1021/ja01084a052","reference":"D.E. Sands, J. Am. Chem. Soc. 87 (1965) 1395–1396.","status":"resolved","year":"1965"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJOJ72THKP.b2d5b0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":113},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r113#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02398},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.9,"value_stored":10.9},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0108270187088152","first_author":"Rettig","kind":"unknown","label":"54","paper":"doi:10.1107/s0108270187088152","reference":"S.J. Rettig, J. Trotter, Acta Crystallogr. C 43 (1987) 2260–2262.","status":"resolved","year":"1987"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZGICHP5CWH.63acfa","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":114},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r114#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05387,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.05387},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":24.486,"value_stored":24.486},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0108270187088152","first_author":"Rettig","kind":"unknown","label":"54","paper":"doi:10.1107/s0108270187088152","reference":"S.J. Rettig, J. Trotter, Acta Crystallogr. C 43 (1987) 2260–2262.","status":"resolved","year":"1987"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZGICHP5CWH.746692","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":114},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r114#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.02302,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02302},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.465,"value_stored":10.465},{"chemical_system":"S","cited_sources":[{"doi":"10.1107/s0108270187088152","first_author":"Rettig","kind":"unknown","label":"54","paper":"doi:10.1107/s0108270187088152","reference":"S.J. Rettig, J. Trotter, Acta Crystallogr. C 43 (1987) 2260–2262.","status":"resolved","year":"1987"}],"conditions":{"kind":"cited_source","note":"conditions in the cited source"},"evidence_class":"experimental","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZGICHP5CWH.f72864","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":114},"observation_type":"structural_property","origin":{"basis":"printed_source_experimental","class":"experimental","own_work_of_paper":false},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r114#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":298.15,"temperature_basis":"assumed_room_temperature","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.02831,"sigma_method":{"basis":"calibrated","ci95":[0.001793,0.002549],"class":"unknown","entry":"value_types/LATTICE_LENGTH/classes/unknown","floor":0.0022,"floor_unit":"relative (fraction of the value)","n_pairs":586,"value":0.02831},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.866,"value_stored":12.866},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RHYATUMP6D.3a2c75","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":12},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r12#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1214,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1214},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.144,"value_stored":12.144},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RHYATUMP6D.e807b8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":12},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r12#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09818,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09818},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.818,"value_stored":9.818},{"calculation_settings":{"cutoff":"247.2 eV","functional":"US_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RHYATUMP6D.ff49d8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":12},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r12#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2339,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2339},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.386,"value_stored":23.386},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-MQTEBTLL45.253407","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":13},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r13#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.03762,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.03762},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":3.762,"value_stored":3.762},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-MQTEBTLL45.b238c0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":13},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r13#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1009,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1009},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.087,"value_stored":10.087},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-762C6UZSIK.89decd","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":14},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r14#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":104.1},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-762C6UZSIK.953a57","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":14},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r14#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09142,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09142},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.142,"value_stored":9.142},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-762C6UZSIK.a0a4f0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":14},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r14#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08413,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08413},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.413,"value_stored":8.413},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-762C6UZSIK.ca4bea","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":14},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r14#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07344,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07344},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.344,"value_stored":7.344},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6WWVPGSBR6.4afb98","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":15},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r15#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1255,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1255},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.548,"value_stored":12.548},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6WWVPGSBR6.b14e50","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":15},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r15#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":123.1},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6WWVPGSBR6.b204ca","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":15},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r15#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08184,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08184},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.184,"value_stored":8.184},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6WWVPGSBR6.fa6fd6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":15},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r15#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0768,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0768},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.68,"value_stored":7.68},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NWCIBZP2HJ.a06501","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":16},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r16#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.8},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NWCIBZP2HJ.d6529e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":16},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r16#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1395,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1395},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.954,"value_stored":13.954},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NWCIBZP2HJ.ea287e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":16},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r16#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05607,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05607},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.607,"value_stored":5.607},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NWCIBZP2HJ.ffa93b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":16},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r16#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1963,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1963},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":19.63,"value_stored":19.63},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NI4XRITDZN.309a1b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":17},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r17#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1014,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1014},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.143,"value_stored":10.143},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NI4XRITDZN.3854a0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":17},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r17#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":93.3},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NI4XRITDZN.850fb9","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":17},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r17#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09813,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09813},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.813,"value_stored":9.813},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NI4XRITDZN.b10809","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":17},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r17#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1004,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1004},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.038,"value_stored":10.038},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZT3LO3GAT3.02669c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":18},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r18#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09489,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09489},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.489,"value_stored":9.489},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZT3LO3GAT3.3be6bc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":18},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r18#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1187,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1187},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.867,"value_stored":11.867},{"calculation_settings":{"cutoff":"197.8 eV","functional":"US_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZT3LO3GAT3.c9b40e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":18},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r18#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2314,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2314},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.141,"value_stored":23.141},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7FLHF4HZL2.055fcb","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":19},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r19#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1023,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1023},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.232,"value_stored":10.232},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7FLHF4HZL2.e3770e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":19},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r19#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04009,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04009},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.009,"value_stored":4.009},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KKW244ZLTL.450bec","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":20},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r20#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0747,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0747},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.47,"value_stored":7.47},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KKW244ZLTL.4b6c92","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":20},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r20#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08881,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08881},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.881,"value_stored":8.881},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KKW244ZLTL.70c772","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":20},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r20#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0932,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0932},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.32,"value_stored":9.32},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IWPBLUHEGM.40ba3a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":21},"merged_ids":["ORC-JVYHDT2MNW.9bcee5","ORC-Q45X3NL2CN.6cf6c0","ORC-YVTBZ2X5M2.322bab"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r03#structural_property","sha256:d82014859b8cdb79/p6/tab-a.2/r27#structural_property","sha256:d82014859b8cdb79/p6/tab-a.2/r99#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r21#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":123.9},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IWPBLUHEGM.62e6c4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":21},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r21#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08004,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08004},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.004,"value_stored":8.004},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IWPBLUHEGM.6eef2e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":21},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r21#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08637,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08637},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.637,"value_stored":8.637},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IWPBLUHEGM.ac62af","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":21},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r21#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1274,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1274},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.743,"value_stored":12.743},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-YINITXFFX5.2085f6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":22},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r22#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.058,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.058},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.8,"value_stored":5.8},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-YINITXFFX5.adaff2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":22},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r22#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2023,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2023},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.229,"value_stored":20.229},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-YINITXFFX5.aef6aa","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":22},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r22#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1442,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1442},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.422,"value_stored":14.422},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-66YG6HVRMD.30b040","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":23},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r23#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1052,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1052},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.521,"value_stored":10.521},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-66YG6HVRMD.34a8c1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":23},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r23#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1026,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1026},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.259,"value_stored":10.259},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-66YG6HVRMD.36b936","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":23},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r23#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1026,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1026},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.259,"value_stored":10.259},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-66YG6HVRMD.e357f5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":23},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r23#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":94.9},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3TKZG4AEBO.4030ae","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":24},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r24#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2352,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2352},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.523,"value_stored":23.523},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3TKZG4AEBO.55e82f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":24},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r24#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1225,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1225},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.247,"value_stored":12.247},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3TKZG4AEBO.75a19d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":24},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r24#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09936,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09936},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.936,"value_stored":9.936},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZSTAMBS2K6.be90f1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":25},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r25#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.03992,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.03992},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":3.992,"value_stored":3.992},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZSTAMBS2K6.e7ae7a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":25},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r25#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1021,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1021},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.21,"value_stored":10.21},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GS7YWPH4LZ.5869f1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":26},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r26#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09287,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09287},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.287,"value_stored":9.287},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GS7YWPH4LZ.81f0cc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":26},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r26#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08863,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08863},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.863,"value_stored":8.863},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GS7YWPH4LZ.d6b894","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":26},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r26#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07424,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07424},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.424,"value_stored":7.424},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GS7YWPH4LZ.dd661a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":26},"merged_ids":["ORC-KKW244ZLTL.9e4368"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r20#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r26#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":102.8},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q45X3NL2CN.1b4b2d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":27},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r27#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07962,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07962},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.962,"value_stored":7.962},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q45X3NL2CN.779609","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":27},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r27#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08584,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08584},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.584,"value_stored":8.584},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-Q45X3NL2CN.d06c37","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":27},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r27#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.127,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.127},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.704,"value_stored":12.704},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KVL6QYMWOH.01c873","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":28},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r28#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1436,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1436},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.355,"value_stored":14.355},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KVL6QYMWOH.1fa522","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":28},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r28#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2015,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2015},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.147,"value_stored":20.147},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KVL6QYMWOH.b5e351","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":28},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r28#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05773,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05773},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.773,"value_stored":5.773},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WBKT5FUNW4.0d0028","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":29},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r29#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1046,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1046},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.455,"value_stored":10.455},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WBKT5FUNW4.81d79c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":29},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r29#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1024,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1024},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.236,"value_stored":10.236},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WBKT5FUNW4.f9580e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":29},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r29#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.102,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.102},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.201,"value_stored":10.201},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XB3JZZIKLG.8d5d80","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":30},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r30#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2343,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2343},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.433,"value_stored":23.433},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XB3JZZIKLG.b6af98","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":30},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r30#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09886,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09886},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.886,"value_stored":9.886},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XB3JZZIKLG.c8edd4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":30},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r30#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1221,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1221},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.209,"value_stored":12.209},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-U6PKVDT2VL.7fa6c0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":31},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r31#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.03872,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.03872},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":3.872,"value_stored":3.872},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-U6PKVDT2VL.d43be8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":31},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r31#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1015,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1015},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.147,"value_stored":10.147},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HOZKFJH5NT.1ce383","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":32},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r32#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":103.3},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HOZKFJH5NT.88017f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":32},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r32#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0735,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0735},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.35,"value_stored":7.35},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HOZKFJH5NT.bc2e07","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":32},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r32#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09155,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09155},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.155,"value_stored":9.155},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HOZKFJH5NT.caf12b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":32},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r32#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0871,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0871},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.71,"value_stored":8.71},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WXECUPJI47.065541","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":33},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r33#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07826,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07826},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.826,"value_stored":7.826},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WXECUPJI47.460816","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":33},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r33#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08375,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08375},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.375,"value_stored":8.375},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WXECUPJI47.969b4f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":33},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r33#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":123.6},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-WXECUPJI47.a6593f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":33},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r33#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1257,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1257},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.57,"value_stored":12.57},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GJVSMDXQQ5.565a94","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":34},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r34#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1984,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1984},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":19.842,"value_stored":19.842},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GJVSMDXQQ5.5ea3c6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":34},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r34#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1415,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1415},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.153,"value_stored":14.153},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GJVSMDXQQ5.6b68d4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":34},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r34#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05672,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05672},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.672,"value_stored":5.672},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GJVSMDXQQ5.8d4ae7","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":34},"merged_ids":["ORC-KVL6QYMWOH.f1c7ae","ORC-YINITXFFX5.f08f75"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r22#structural_property","sha256:d82014859b8cdb79/p6/tab-a.2/r28#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r34#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.7},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3YKKJZN5EH.458797","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":35},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r35#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1026,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1026},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.255,"value_stored":10.255},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3YKKJZN5EH.c85d78","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":35},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r35#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1001,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1001},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.008,"value_stored":10.008},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3YKKJZN5EH.ca9cd8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":35},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r35#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1013,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1013},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.132,"value_stored":10.132},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3YKKJZN5EH.d07546","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":35},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r35#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":94.0},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3OCL3C2HPY.6824e2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":36},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r36#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1202,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1202},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.016,"value_stored":12.016},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3OCL3C2HPY.7e344a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":36},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r36#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2323,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2323},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":23.229,"value_stored":23.229},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_LDA","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3OCL3C2HPY.870e73","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":36},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r36#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09685,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09685},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.685,"value_stored":9.685},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CCSCKGI7J6.8135a8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":37},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r37#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1097,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1097},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.971,"value_stored":10.971},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CCSCKGI7J6.ddc97a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":37},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r37#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05526,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05526},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.526,"value_stored":5.526},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KPWZPYB3XV.1d7482","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":38},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r38#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08182,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08182},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.182,"value_stored":8.182},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KPWZPYB3XV.6cf498","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":38},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r38#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1048,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1048},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.479,"value_stored":10.479},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KPWZPYB3XV.af6037","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":38},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r38#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":98.5},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KPWZPYB3XV.ca7b3e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":38},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r38#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1048,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1048},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.481,"value_stored":10.481},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RVBFHFR3QO.3e44c0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":39},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r39#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.139,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.139},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.896,"value_stored":13.896},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RVBFHFR3QO.5498be","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":39},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r39#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09586,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09586},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.586,"value_stored":9.586},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RVBFHFR3QO.54f835","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":39},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r39#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1089,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1089},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.894,"value_stored":10.894},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RVBFHFR3QO.f78b72","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":39},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r39#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":126.8},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CNSTBXVDTF.13f351","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":40},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r40#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1667,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1667},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":16.666,"value_stored":16.666},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CNSTBXVDTF.3e4f66","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":40},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r40#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06634,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06634},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.634,"value_stored":6.634},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CNSTBXVDTF.6a0699","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":40},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r40#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":133.5},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CNSTBXVDTF.94a0ba","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":40},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r40#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2295,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2295},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":22.955,"value_stored":22.955},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-MPPXQEZLNZ.a7ba94","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":41},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r41#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1188,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1188},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.882,"value_stored":11.882},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-MPPXQEZLNZ.dfb8ff","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":41},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r41#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1212,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1212},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.118,"value_stored":12.118},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-MPPXQEZLNZ.f720e5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":41},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r41#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":98.7},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-MPPXQEZLNZ.fa4e65","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":41},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r41#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1218,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1218},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.183,"value_stored":12.183},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-B4O6ESQ6T3.2f0c38","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":42},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r42#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1463,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1463},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.626,"value_stored":14.626},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-B4O6ESQ6T3.adb28c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":42},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r42#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.261,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.261},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":26.1,"value_stored":26.1},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-B4O6ESQ6T3.e74c60","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":42},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r42#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.122,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.122},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.202,"value_stored":12.202},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VV5XZ7BF2F.9130dd","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":43},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r43#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05191,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05191},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.191,"value_stored":5.191},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VV5XZ7BF2F.ca10b7","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":43},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r43#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1089,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1089},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.887,"value_stored":10.887},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JQV52CFIIU.33a605","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":44},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r44#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1054,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1054},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.539,"value_stored":10.539},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JQV52CFIIU.c71529","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":44},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r44#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1023,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1023},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.231,"value_stored":10.231},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JQV52CFIIU.d3b607","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":44},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r44#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08138,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08138},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.138,"value_stored":8.138},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ3BYYOUID.55aa30","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":45},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r45#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09288,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09288},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.288,"value_stored":9.288},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ3BYYOUID.6461a4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":45},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r45#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1368,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1368},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.68,"value_stored":13.68},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ3BYYOUID.e8270a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":45},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r45#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.105,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.105},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.502,"value_stored":10.502},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GQ3BYYOUID.e9c776","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":45},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r45#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":126.4},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-SYDEPRPF4R.66ae69","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":46},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r46#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.163,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.163},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":16.297,"value_stored":16.297},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-SYDEPRPF4R.80829c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":46},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r46#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":133.6},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-SYDEPRPF4R.9b8371","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":46},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r46#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2248,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2248},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":22.484,"value_stored":22.484},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-SYDEPRPF4R.c51977","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":46},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r46#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06513,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06513},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.513,"value_stored":6.513},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TX7Y6O6WE6.5bfec5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":47},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r47#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":97.9},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TX7Y6O6WE6.7e35a2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":47},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r47#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.118,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.118},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.798,"value_stored":11.798},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TX7Y6O6WE6.ac07ff","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":47},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r47#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1175,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1175},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.753,"value_stored":11.753},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TX7Y6O6WE6.c6822e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":47},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r47#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1156,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1156},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.563,"value_stored":11.563},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LLC6CSYBUU.0b06a2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":48},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r48#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1416,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1416},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.158,"value_stored":14.158},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LLC6CSYBUU.bc0a92","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":48},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r48#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1167,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1167},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.669,"value_stored":11.669},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-LLC6CSYBUU.ef927c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":48},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r48#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2569,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2569},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":25.688,"value_stored":25.688},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZV4KXCDTKC.550bb2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":49},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r49#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1074,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1074},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.735,"value_stored":10.735},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ZV4KXCDTKC.5db9d9","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":49},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r49#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04411,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04411},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.411,"value_stored":4.411},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4KUITUT3PN.10ec14","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":50},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r50#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07849,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07849},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.849,"value_stored":7.849},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4KUITUT3PN.3f8dad","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":50},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r50#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09928,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09928},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.928,"value_stored":9.928},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4KUITUT3PN.79dcd4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":50},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r50#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":101.8},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4KUITUT3PN.8cd9b3","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":50},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r50#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09506,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09506},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.506,"value_stored":9.506},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TCG7GY26NL.67987a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":51},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r51#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08553,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08553},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.553,"value_stored":8.553},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TCG7GY26NL.679dea","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":51},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r51#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09374,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09374},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.374,"value_stored":9.374},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TCG7GY26NL.739d9d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":51},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r51#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1325,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1325},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.251,"value_stored":13.251},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JGOBK2AQMZ.021a9b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":52},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r52#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1538,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1538},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.378,"value_stored":15.378},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JGOBK2AQMZ.736354","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":52},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r52#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06152,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06152},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.152,"value_stored":6.152},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JGOBK2AQMZ.8aca09","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":52},"merged_ids":["ORC-JUKFSGWMLV.158b4a"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r70#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r52#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.1},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JGOBK2AQMZ.94d7de","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":52},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r52#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2136,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2136},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":21.356,"value_stored":21.356},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7TDS5XROTA.0c72cf","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":53},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r53#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1094,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1094},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.935,"value_stored":10.935},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7TDS5XROTA.44be08","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":53},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r53#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":95.8},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7TDS5XROTA.621064","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":53},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r53#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.109,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.109},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.9,"value_stored":10.9},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7TDS5XROTA.d22c61","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":53},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r53#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.111,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.111},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.104,"value_stored":11.104},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JBT27O6J5I.35b187","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":54},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r54#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2481,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2481},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":24.809,"value_stored":24.809},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JBT27O6J5I.39da50","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":54},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r54#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1301,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1301},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.006,"value_stored":13.006},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PW91","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JBT27O6J5I.cf9e6f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":54},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r54#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1064,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1064},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.641,"value_stored":10.641},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VPZRHEH4U2.9a4ff8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":55},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r55#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05432,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05432},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.432,"value_stored":5.432},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VPZRHEH4U2.e8f4de","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":55},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r55#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1104,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1104},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.042,"value_stored":11.042},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-FLIWUWPM6Q.33ce4d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":56},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r56#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08265,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08265},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.265,"value_stored":8.265},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-FLIWUWPM6Q.6f9515","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":56},"merged_ids":["ORC-JQV52CFIIU.96358a"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r44#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r56#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":97.7},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-FLIWUWPM6Q.f68266","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":56},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r56#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1058,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1058},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.578,"value_stored":10.578},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-FLIWUWPM6Q.feff05","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":56},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r56#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1068,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1068},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.678,"value_stored":10.678},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XLJEE55OMK.022c2f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":57},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r57#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":127.1},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XLJEE55OMK.1e3e15","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":57},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r57#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1391,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1391},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.913,"value_stored":13.913},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XLJEE55OMK.246527","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":57},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r57#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1084,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1084},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.835,"value_stored":10.835},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XLJEE55OMK.dfc231","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":57},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r57#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09469,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09469},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.469,"value_stored":9.469},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GLYNXLA5DV.391cdd","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":58},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r58#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2283,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2283},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":22.83,"value_stored":22.83},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GLYNXLA5DV.4fc909","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":58},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r58#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06603,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06603},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.603,"value_stored":6.603},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GLYNXLA5DV.7681a1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":58},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r58#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.166,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.166},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":16.599,"value_stored":16.599},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-GLYNXLA5DV.edc89c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":58},"merged_ids":["ORC-NUJZIGLPV6.eb65ca","ORC-TMB663OH6T.dec1e5"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r106#structural_property","sha256:d82014859b8cdb79/p6/tab-a.2/r64#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r58#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":133.4},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CHO5GT723L.5e297b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":59},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r59#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1201,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1201},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.007,"value_stored":12.007},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CHO5GT723L.999f2b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":59},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r59#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":98.3},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CHO5GT723L.9b4a5a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":59},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r59#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1198,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1198},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.98,"value_stored":11.98},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-CHO5GT723L.f3e03b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":59},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r59#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1174,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1174},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.738,"value_stored":11.738},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PJVWXD372S.770729","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":60},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r60#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1427,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1427},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.267,"value_stored":14.267},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PJVWXD372S.d1d710","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":60},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r60#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2611,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2611},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":26.115,"value_stored":26.115},{"calculation_settings":{"cutoff":"500 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PJVWXD372S.ea37fe","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":60},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r60#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1195,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1195},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.951,"value_stored":11.951},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4CHG6FWC7A.042924","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":61},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r61#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1107,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1107},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.068,"value_stored":11.068},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4CHG6FWC7A.bc3523","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":61},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r61#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.05358,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.05358},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":5.358,"value_stored":5.358},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IJTZZQA4ZW.491a74","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":62},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r62#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1048,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1048},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.483,"value_stored":10.483},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IJTZZQA4ZW.6cc005","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":62},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r62#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08304,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08304},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.304,"value_stored":8.304},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IJTZZQA4ZW.975292","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":62},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r62#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1056,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1056},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.564,"value_stored":10.564},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-IJTZZQA4ZW.edee95","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":62},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r62#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":98.3},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3JCKDAA76T.2377f0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":63},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r63#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1068,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1068},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.684,"value_stored":10.684},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3JCKDAA76T.6e382f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":63},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r63#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":126.6},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3JCKDAA76T.c80bdc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":63},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r63#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1382,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1382},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.822,"value_stored":13.822},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3JCKDAA76T.e23534","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":63},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r63#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09502,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09502},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.502,"value_stored":9.502},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NUJZIGLPV6.216207","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":64},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r64#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1649,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1649},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":16.49,"value_stored":16.49},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NUJZIGLPV6.3d898d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":64},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r64#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06573,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06573},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.573,"value_stored":6.573},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NUJZIGLPV6.882aa6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":64},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r64#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.227,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.227},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":22.701,"value_stored":22.701},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RI5Q6JTNF4.1382ae","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":65},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r65#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":98.1},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RI5Q6JTNF4.513bc0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":65},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r65#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1196,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1196},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.961,"value_stored":11.961},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RI5Q6JTNF4.657afc","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":65},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r65#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1177,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1177},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.766,"value_stored":11.766},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RI5Q6JTNF4.951985","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":65},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r65#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1198,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1198},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.984,"value_stored":11.984},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KS5YYVMOJR.1e2b00","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":66},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r66#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1452,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1452},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":14.524,"value_stored":14.524},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KS5YYVMOJR.3676ec","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":66},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r66#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1191,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1191},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.911,"value_stored":11.911},{"calculation_settings":{"cutoff":"350 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KS5YYVMOJR.7e4976","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":66},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r66#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2585,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2585},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":25.846,"value_stored":25.846},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-AOPHJM6TGH.73af44","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":67},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r67#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04603,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04603},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.603,"value_stored":4.603},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-AOPHJM6TGH.fb3e62","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":67},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r67#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1082,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1082},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.823,"value_stored":10.823},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BJAGUKAQAR.21aa7d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":68},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r68#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":101.4},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BJAGUKAQAR.6aeef8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":68},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r68#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07896,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07896},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.896,"value_stored":7.896},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BJAGUKAQAR.7b9c31","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":68},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r68#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09673,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09673},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.673,"value_stored":9.673},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BJAGUKAQAR.b82eea","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":68},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r68#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1005,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1005},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.047,"value_stored":10.047},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BKP4MDZSFS.1ba4a5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":69},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r69#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1331,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1331},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.313,"value_stored":13.313},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BKP4MDZSFS.67f918","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":69},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r69#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09553,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09553},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.553,"value_stored":9.553},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BKP4MDZSFS.8cf44c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":69},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r69#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08799,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08799},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.799,"value_stored":8.799},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BKP4MDZSFS.b9a35c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":69},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r69#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":124.8},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JUKFSGWMLV.7671ab","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":70},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r70#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2169,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2169},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":21.69,"value_stored":21.69},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JUKFSGWMLV.7af0ab","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":70},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r70#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1564,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1564},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.636,"value_stored":15.636},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-JUKFSGWMLV.d91815","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":70},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r70#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06237,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06237},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.237,"value_stored":6.237},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-5TZCNKKN67.096aca","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":71},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r71#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1107,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1107},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.072,"value_stored":11.072},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-5TZCNKKN67.148491","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":71},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r71#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1128,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1128},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.282,"value_stored":11.282},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-5TZCNKKN67.48e2d6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":71},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r71#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":96.0},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-5TZCNKKN67.d0a63a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":71},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r71#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1112,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1112},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.122,"value_stored":11.122},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3NOQFVQK6S.9a0ffa","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":72},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r72#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2518,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2518},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":25.184,"value_stored":25.184},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3NOQFVQK6S.e79977","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":72},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r72#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1082,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1082},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.823,"value_stored":10.823},{"calculation_settings":{"cutoff":"280 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-3NOQFVQK6S.feb333","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":72},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r72#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1308,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1308},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.081,"value_stored":13.081},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4FPM7ABB7B.3b3875","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":73},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r73#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04901,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04901},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.901,"value_stored":4.901},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4FPM7ABB7B.433502","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":73},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r73#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1098,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1098},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.981,"value_stored":10.981},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VIDPR6PC4D.5563b1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":74},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r74#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1032,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1032},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.324,"value_stored":10.324},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VIDPR6PC4D.5cbfd0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":74},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r74#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08089,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08089},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.089,"value_stored":8.089},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-VIDPR6PC4D.603527","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":74},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r74#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1017,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1017},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.174,"value_stored":10.174},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G5IGGMUYOC.61c961","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":75},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r75#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1367,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1367},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.669,"value_stored":13.669},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G5IGGMUYOC.797d81","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":75},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r75#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09082,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09082},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.082,"value_stored":9.082},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G5IGGMUYOC.da795e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":75},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r75#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1013,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1013},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.134,"value_stored":10.134},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-G5IGGMUYOC.df2c09","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":75},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r75#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":126.2},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7CYERIUUPK.08d648","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":76},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r76#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2241,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2241},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":22.412,"value_stored":22.412},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7CYERIUUPK.3c864f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":76},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r76#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1623,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1623},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":16.227,"value_stored":16.227},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7CYERIUUPK.db44c1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":76},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r76#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06443,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06443},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.443,"value_stored":6.443},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7CYERIUUPK.fc07eb","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":76},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r76#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.0},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XFSQGC6VHJ.7321c5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":77},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r77#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":97.3},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XFSQGC6VHJ.aa9fb5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":77},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r77#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1148,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1148},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.481,"value_stored":11.481},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XFSQGC6VHJ.ab7cd8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":77},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r77#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1163,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1163},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.627,"value_stored":11.627},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XFSQGC6VHJ.c52ec0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":77},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r77#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.116,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.116},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.598,"value_stored":11.598},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4I7UZFKQGU.31c9b2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":78},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r78#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1129,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1129},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.285,"value_stored":11.285},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4I7UZFKQGU.590c2a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":78},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r78#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2544,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2544},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":25.443,"value_stored":25.443},{"calculation_settings":{"cutoff":"503 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"H"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4I7UZFKQGU.f2d744","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":78},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r78#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1368,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1368},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.678,"value_stored":13.678},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ELBDJHF7K3.7d4dbe","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":79},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r79#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1106,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1106},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.063,"value_stored":11.063},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-ELBDJHF7K3.a113d6","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":79},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r79#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04638,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04638},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.638,"value_stored":4.638},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PLWFQGKCY2.2a8e5e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":80},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r80#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07827,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07827},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.827,"value_stored":7.827},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PLWFQGKCY2.552744","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":80},"merged_ids":["ORC-VIDPR6PC4D.36676a"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r74#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r80#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":99.7},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PLWFQGKCY2.5c1d60","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":80},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r80#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1019,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1019},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.189,"value_stored":10.189},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-PLWFQGKCY2.af7881","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":80},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r80#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09891,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09891},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.891,"value_stored":9.891},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-M7NE6KACJ7.42948d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":81},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r81#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09752,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09752},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.752,"value_stored":9.752},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-M7NE6KACJ7.95ff93","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":81},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r81#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08971,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08971},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.971,"value_stored":8.971},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-M7NE6KACJ7.a7423e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":81},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r81#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.135,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.135},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.498,"value_stored":13.498},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-M7NE6KACJ7.c7e21b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":81},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r81#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":126.1},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMY7H447DA.0d6146","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":82},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r82#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2177,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2177},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":21.768,"value_stored":21.768},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMY7H447DA.1a9466","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":82},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r82#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":133.2},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMY7H447DA.553f81","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":82},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r82#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1579,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1579},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.788,"value_stored":15.788},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-TMY7H447DA.e73a04","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":82},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r82#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06304,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06304},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.304,"value_stored":6.304},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-O625JQPTHA.3739ca","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":83},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r83#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1122,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1122},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.224,"value_stored":11.224},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-O625JQPTHA.737ebb","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":83},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r83#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.112,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.112},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.196,"value_stored":11.196},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-O625JQPTHA.7b8511","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":83},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r83#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":96.5},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-O625JQPTHA.f0c83d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":83},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r83#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1137,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1137},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.369,"value_stored":11.369},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XPFOHYCZHU.1ba716","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":84},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r84#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2508,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2508},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":25.079,"value_stored":25.079},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XPFOHYCZHU.77454c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":84},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r84#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1108,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1108},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.083,"value_stored":11.083},{"calculation_settings":{"cutoff":"402.4 eV","functional":"PAW_PBE","other":[{"name":"Prec","value":"M"},{"name":"pseudopotential","value":"hard sulfur (S_h)"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-XPFOHYCZHU.f8777a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":84},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r84#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1352,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1352},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.519,"value_stored":13.519},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6XAXTO4WMV.4fafd4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":85},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r85#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04334,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04334},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.334,"value_stored":4.334},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6XAXTO4WMV.6c36e0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":85},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r85#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1043,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1043},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.434,"value_stored":10.434},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4YCNPGJWXE.24bd76","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":86},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r86#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07673,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07673},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.673,"value_stored":7.673},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4YCNPGJWXE.2ef182","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":86},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r86#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09345,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09345},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.345,"value_stored":9.345},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4YCNPGJWXE.85f2ae","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":86},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r86#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09697,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09697},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.697,"value_stored":9.697},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-4YCNPGJWXE.fc2a49","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":86},"merged_ids":["ORC-KS7D7EL224.a3171e"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r92#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r86#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":101.3},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RKXU6PZ255.206f82","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":87},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r87#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09384,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09384},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.384,"value_stored":9.384},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RKXU6PZ255.31d2fe","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":87},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r87#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":124.9},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RKXU6PZ255.440768","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":87},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r87#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08533,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08533},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.533,"value_stored":8.533},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RKXU6PZ255.b2db66","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":87},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r87#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.131,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.131},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.1,"value_stored":13.1},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJIQJC5XLO.0d8d58","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":88},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r88#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06036,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06036},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.036,"value_stored":6.036},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJIQJC5XLO.4883f3","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":88},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r88#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1502,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1502},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.02,"value_stored":15.02},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-EJIQJC5XLO.d9bd91","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":88},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r88#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2101,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2101},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":21.006,"value_stored":21.006},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7QL4BQLSNJ.2b48b5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":89},"merged_ids":["ORC-HRD7LW6MZ5.ad37ee"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r95#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r89#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":95.7},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7QL4BQLSNJ.2c6c8a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":89},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r89#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1077,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1077},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.77,"value_stored":10.77},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7QL4BQLSNJ.847e4c","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":89},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r89#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1113,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1113},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":11.127,"value_stored":11.127},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-7QL4BQLSNJ.9325b0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":89},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r89#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1078,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1078},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.775,"value_stored":10.775},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NRRRCL4U4K.f5af21","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":90},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r90#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1053,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1053},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.526,"value_stored":10.526},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NRRRCL4U4K.f781e5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":90},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r90#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2433,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2433},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":24.332,"value_stored":24.332},{"calculation_settings":{"cutoff":"500 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NRRRCL4U4K.f87951","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":90},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r90#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1289,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1289},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.889,"value_stored":12.889},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6YNVYTHWHA.0fd3e5","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":91},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r91#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1045,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1045},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.45,"value_stored":10.45},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-6YNVYTHWHA.3ac1c4","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":91},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r91#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04292,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04292},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.292,"value_stored":4.292},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KS7D7EL224.213a6b","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":92},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r92#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09363,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09363},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.363,"value_stored":9.363},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KS7D7EL224.64d870","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":92},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r92#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":5e-05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09665,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09665},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":5e-05},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.6653,"value_stored":9.6653},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-KS7D7EL224.99b3b8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":92},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r92#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.0766,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.0766},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.66,"value_stored":7.66},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BUBHJNCIL6.370afa","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":93},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r93#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09302,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09302},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.302,"value_stored":9.302},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BUBHJNCIL6.68f9fe","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":93},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r93#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1305,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1305},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":13.048,"value_stored":13.048},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BUBHJNCIL6.90d3e3","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":93},"merged_ids":["ORC-TCG7GY26NL.982f0c"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r51#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r93#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":124.6},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BUBHJNCIL6.e220b8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":93},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r93#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08455,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08455},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.455,"value_stored":8.455},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BMJKACA7I6.5b2e7e","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":94},"merged_ids":["ORC-EJIQJC5XLO.f3a0d4"],"merged_pids":["sha256:d82014859b8cdb79/p6/tab-a.2/r88#structural_property"],"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r94#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":134.4},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BMJKACA7I6.5e2264","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":94},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r94#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1503,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1503},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":15.032,"value_stored":15.032},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BMJKACA7I6.7d2fee","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":94},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r94#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2097,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2097},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":20.973,"value_stored":20.973},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-BMJKACA7I6.bdfacb","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":94},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP56"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r94#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.06034,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.06034},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":6.034,"value_stored":6.034},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HRD7LW6MZ5.082802","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":95},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r95#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.108,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.108},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.796,"value_stored":10.796},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HRD7LW6MZ5.0cb858","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":95},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r95#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1074,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1074},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.742,"value_stored":10.742},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-HRD7LW6MZ5.fe3af1","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":95},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP64"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r95#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1098,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1098},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.983,"value_stored":10.983},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-X3EYSTGGX4.2a2b95","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":96},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r96#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1288,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1288},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.885,"value_stored":12.885},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-X3EYSTGGX4.4325a3","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":96},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r96#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.2427,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.2427},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":24.27,"value_stored":24.27},{"calculation_settings":{"cutoff":"350 eV","functional":"PBEsol","other":[{"name":"Prec","value":"H"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-X3EYSTGGX4.8dba32","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":96},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.oF128"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r96#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1052,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1052},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.523,"value_stored":10.523},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NDSCB7ESOM.50a3c0","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":97},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r97#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1038,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.1038},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":10.378,"value_stored":10.378},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-NDSCB7ESOM.63838d","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":97},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.hR6"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r97#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.04045,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.04045},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":4.045,"value_stored":4.045},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RMMMI6CGVJ.2bd81f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":98},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r98#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09453,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09453},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.453,"value_stored":9.453},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RMMMI6CGVJ.9984a2","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":98},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r98#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.09089,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.09089},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":9.089,"value_stored":9.089},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RMMMI6CGVJ.c9db0f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":98},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r98#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_BETA","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.05},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.1,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_ANGLE","floor":0.1,"floor_unit":"degree","value":0.1},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"°","value_type":"LATTICE_ANGLE"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"°","value":102.1},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-RMMMI6CGVJ.d42794","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":98},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP28"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r98#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.07502,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.07502},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":7.502,"value_stored":7.502},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-YVTBZ2X5M2.0a5c2a","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":99},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r99#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_C","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08816,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08816},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.816,"value_stored":8.816},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-YVTBZ2X5M2.1a607f","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":99},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r99#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_B","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.128,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.128},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":12.797,"value_stored":12.797},{"calculation_settings":{"cutoff":"280 eV","functional":"PBEsol","other":[{"name":"Prec","value":"M"}]},"chemical_system":"S","conditions":{"kind":"not_applicable_own_calculation"},"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["state:composition"],"state_fully_specified":false},"fold_lpo":4,"fold_lso":3,"id":"ORC-YVTBZ2X5M2.e268a8","locator":{"ref":"sha256:d82014859b8cdb79/p6/tab-a.2","row":99},"method":"DFT (VASP)","method_basis":"printed in the table row/column","observation_type":"structural_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2010.07.002","own_work_of_paper":true},"paper":"doi:10.1016/j.calphad.2010.07.002","paper_id":"doi:10.1016/j.calphad.2010.07.002","phases":[{"label":"S.mP32"}],"pid":"sha256:d82014859b8cdb79/p6/tab-a.2/r99#structural_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"LATTICE_A","property_group":"crystal structure","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"confirmed_pro","readers":["claude-opus-5.5","gemini-3.1-pro-preview"],"record_kind":"general_table","source_system":"S","system":"S","temperature_K":0.0,"temperature_basis":"printed","temperature_printed":"0 K","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"reading_resolution","value":0.0005},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":0.08161,"sigma_method":{"basis":"prior","class":"dft","entry":"dft/priors/LATTICE_LENGTH","floor":0.01,"floor_unit":"relative (fraction of the value)","value":0.08161},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.0005},"sigma_scatter":null,"unit":"Å","value_type":"LATTICE_LENGTH"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"Å","unit_stored":"Å","value":8.161,"value_stored":8.161}],"release":"orchid-literature 2026-10-23 (record store db-v2.1: invariant/general v2.1.19r, text+context fixup-20261022)","system":"S"}