# ORCHID ESPEI bundle: validation

Generated by `tools/build_espei_bundle.py` (deterministic; `--check` verifies the files). Literature release used as the inclusion gate: `orchid-literature 2026-10-23 (record store db-v2.1: invariant/general v2.1.19r, text+context fixup-20261022)`.

## ESPEI

Every file was checked with `espei.datasets.check_dataset` and `clean_dataset` (ESPEI 0.9.1), and each folder was loaded with `espei.datasets.load_datasets`. The build fails on any invalid file other than the exclusion classes below. Extra keys (`orchid`, `orchid_uncertainty`, `bibtex`, ...) are accepted by ESPEI.

| folder | files | loaded by load_datasets | result |
|---|---:|---:|---|
| experimental | 1118 | 1118 | ok |
| model | 504 | 504 | ok |
| invariants | 1546 | 1546 | ok |
| dft/literature | 783 | 783 | ok |
| dft/mp | 1251 | 1251 | ok |
| dft/oqmd | 1251 | 1251 | ok |
| assessed | 643 | 643 | ok |
| derived/invariant-brackets | 1072 | 1072 | ok |
| derived/liquid-stability | 421 | 421 | ok |

Invalid files in the final bundle: **0**.

### Excluded because ESPEI 0.9.1 rejects them (printed values are never altered)

- `mole_fractions_sum_above_one`: printed tie-line mole fractions sum to more than one (rounding, e.g. 0.677 + 0.333); check_dataset rejects it; printed values are not altered.
- `null_in_composition`: a composition with a null (not printed) entry next to printed ones (ternary vertex or condition); ESPEI 0.9.1 clean_dataset cannot convert it; values are not invented.

| reason | path (not written) | source |
|---|---|---|
| null_in_composition | experimental/AL-MO-NI/mc_ni_v2.034.pycalphad.zpf-00.json | db-v2.1/general/espei/mc_ni_v2.034.pycalphad/zpf-00.json |
| null_in_composition | invariants/AG-AU-SN/binary-subsystems-Ag-Au-Sn.zpf-ternary-00.json | db-v2.1/invariants/espei/binary-subsystems-Ag-Au-Sn/zpf-ternary-00.json |
| null_in_composition | invariants/AG-AU-SN/binary-subsystems-Ag-Au-Sn.zpf-ternary-01.json | db-v2.1/invariants/espei/binary-subsystems-Ag-Au-Sn/zpf-ternary-01.json |
| null_in_composition | invariants/AL-CO-MN/binary-subsystems-Al-Co-Mn.zpf-ternary-02.json | db-v2.1/invariants/espei/binary-subsystems-Al-Co-Mn/zpf-ternary-02.json |
| null_in_composition | invariants/AL-FE-P/binary-subsystems-Al-Fe-P.zpf-ternary-06.json | db-v2.1/invariants/espei/binary-subsystems-Al-Fe-P/zpf-ternary-06.json |
| null_in_composition | invariants/AL-GA-ZN/binary-subsystems-Al-Ga-Zn.zpf-ternary-07.json | db-v2.1/invariants/espei/binary-subsystems-Al-Ga-Zn/zpf-ternary-07.json |
| null_in_composition | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-09.json | db-v2.1/invariants/espei/mc_al_v2.032.pycalphad/zpf-ternary-09.json |
| null_in_composition | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-10.json | db-v2.1/invariants/espei/mc_al_v2.032.pycalphad/zpf-ternary-10.json |
| null_in_composition | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-11.json | db-v2.1/invariants/espei/mc_al_v2.032.pycalphad/zpf-ternary-11.json |
| null_in_composition | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-15.json | db-v2.1/invariants/espei/mc_al_v2.032.pycalphad/zpf-ternary-15.json |
| null_in_composition | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-17.json | db-v2.1/invariants/espei/mc_al_v2.032.pycalphad/zpf-ternary-17.json |
| null_in_composition | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-18.json | db-v2.1/invariants/espei/mc_al_v2.032.pycalphad/zpf-ternary-18.json |
| null_in_composition | invariants/B-CR-NI/mc_ni_v2.034.pycalphad.zpf-ternary-20.json | db-v2.1/invariants/espei/mc_ni_v2.034.pycalphad/zpf-ternary-20.json |
| null_in_composition | invariants/CR-FE-ZR/binary-subsystems-Cr-Fe-Zr.zpf-ternary-36.json | db-v2.1/invariants/espei/binary-subsystems-Cr-Fe-Zr/zpf-ternary-36.json |
| null_in_composition | invariants/CU-P-SN/binary-subsystems-Cu-P-Sn.zpf-ternary-37.json | db-v2.1/invariants/espei/binary-subsystems-Cu-P-Sn/zpf-ternary-37.json |
| null_in_composition | invariants/CU-P-SN/binary-subsystems-Cu-P-Sn.zpf-ternary-38.json | db-v2.1/invariants/espei/binary-subsystems-Cu-P-Sn/zpf-ternary-38.json |
| null_in_composition | invariants/FE-MN-NB/mc_fe_v2.059.pycalphad.zpf-ternary-39.json | db-v2.1/invariants/espei/mc_fe_v2.059.pycalphad/zpf-ternary-39.json |
| null_in_composition | invariants/FE-MN-NB/mc_fe_v2.059.pycalphad.zpf-ternary-40.json | db-v2.1/invariants/espei/mc_fe_v2.059.pycalphad/zpf-ternary-40.json |
| null_in_composition | invariants/FE-MN-NB/mc_fe_v2.059.pycalphad.zpf-ternary-41.json | db-v2.1/invariants/espei/mc_fe_v2.059.pycalphad/zpf-ternary-41.json |
| null_in_composition | invariants/FE-NB-ZR/binary-subsystems-Fe-Nb-Zr.zpf-ternary-44.json | db-v2.1/invariants/espei/binary-subsystems-Fe-Nb-Zr/zpf-ternary-44.json |
| null_in_composition | invariants/FE-NB-ZR/binary-subsystems-Fe-Nb-Zr.zpf-ternary-45.json | db-v2.1/invariants/espei/binary-subsystems-Fe-Nb-Zr/zpf-ternary-45.json |
| null_in_composition | invariants/FE-NB-ZR/binary-subsystems-Fe-Nb-Zr.zpf-ternary-46.json | db-v2.1/invariants/espei/binary-subsystems-Fe-Nb-Zr/zpf-ternary-46.json |
| null_in_composition | invariants/GA-GD-NB/binary-subsystems-Ga-Gd-Nb.zpf-ternary-47.json | db-v2.1/invariants/espei/binary-subsystems-Ga-Gd-Nb/zpf-ternary-47.json |
| null_in_composition | invariants/MG-SN-ZN/binary-subsystems-Mg-Sn-Zn.zpf-ternary-49.json | db-v2.1/invariants/espei/binary-subsystems-Mg-Sn-Zn/zpf-ternary-49.json |

### Likelihood evaluation against each target TDB (ESPEI 0.9.1)

Every dataset is evaluated against its target TDB with the ESPEI 0.9.1 likelihood functions and the TDB's own parameters (tools/espei_evaluate.py: ZPF driving forces, equilibrium-property residuals, activity residuals and likelihood, non-equilibrium likelihood). A ZPF region with a non-finite driving force is cut (`espei_evaluation_nonfinite_region`); a dataset that raises an error (e.g. a KeyError for an SER phase such as GRAPHITE or 1/2_MOLE_O2(G) that the TDB does not define), gives a non-finite value, times out, or whose TDB pycalphad cannot load is not written (`espei_evaluation_<status>`).

Datasets evaluated in the final bundle: **8589**; all finite: **yes**.

| folder | quantity | datasets | values | median of dataset median abs | p90 of dataset median abs |
|---|---|---:|---:|---:|---:|
| assessed | zpf_driving_force_J | 643 | 14185 | 0.0038 | 1.3915 |
| derived/invariant-brackets | zpf_driving_force_J | 1072 | 6872 | 2.7815 | 108.7677 |
| derived/liquid-stability | zpf_driving_force_J | 421 | 3789 | 0.0 | 0.0 |
| dft/literature | nonequilibrium_log_likelihood | 783 | 783 | 19.9733 | 40.4258 |
| dft/mp | nonequilibrium_log_likelihood | 1251 | 1251 | 10.1461 | 11.7814 |
| dft/oqmd | nonequilibrium_log_likelihood | 1251 | 1251 | 10.0424 | 11.8289 |
| experimental | activity_residual | 180 | 180 | 702.974 | 10643.2517 |
| experimental | nonequilibrium_log_likelihood | 464 | 464 | 9.4528 | 15.6294 |
| experimental | residual | 282 | 697 | 304.0 | 11251.128 |
| experimental | zpf_driving_force_J | 192 | 1330 | 0.3729 | 462.2874 |
| invariants | zpf_driving_force_J | 1546 | 14147 | 13.4763 | 456.9472 |
| model | activity_residual | 53 | 53 | 9.3681 | 47.6979 |
| model | nonequilibrium_log_likelihood | 295 | 295 | 9.1877 | 18.383 |
| model | residual | 144 | 205 | 27.6945 | 35656.7976 |
| model | zpf_driving_force_J | 12 | 189 | 0.9473 | 11.8035 |

(Residuals: J/mol-atom, J/K/mol-atom or activity; driving forces J/mol; non-equilibrium: log likelihood. Against the TDB's own parameters, i.e. how far the published values lie from the assessment the folder is named after.)

Not written after the evaluation: 387 datasets (derived_from_excluded_dataset 3, espei_evaluation_error 271, espei_evaluation_nonfinite 87, espei_evaluation_tdb_error 23, espei_evaluation_tdb_not_found 3); ZPF regions cut: 52 in 33 datasets.

| reason | path (not written) | error |
|---|---|---|
| espei_evaluation_nonfinite | assessed/AL-CR/AlCr-15Wit.AL-CR-p73.json |  |
| espei_evaluation_tdb_error | assessed/AL-TI/AlTi-92Kat.AL-TI-p90.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_nonfinite | assessed/AU-TI/AuTi-01Luo-LB.AU-TI-p133.json |  |
| espei_evaluation_nonfinite | assessed/GE-TE/GeTe-99Sch-LB.GE-TE-p484.json |  |
| espei_evaluation_error | assessed/MG-PR/MgPr-08Guo.MG-PR-p621.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_nonfinite | derived/invariant-brackets/AG-ER/AgEr-10Wan.zpf-00.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/AG-TB/AgTb-09Wan.zpf-01.json |  |
| espei_evaluation_error | derived/invariant-brackets/AL-CR/AlCr-15Wit.zpf-06.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_nonfinite | derived/invariant-brackets/AL-TA/AlTa-10Wit.zpf-00.json |  |
| espei_evaluation_tdb_error | derived/invariant-brackets/AL-TI/AlTi-92Kat.zpf-02.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_tdb_error | derived/invariant-brackets/AL-TI/AlTi-92Kat.zpf-05.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_tdb_error | derived/invariant-brackets/AL-TI/AlTi-92Kat.zpf-06.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_nonfinite | derived/invariant-brackets/AU-HF/AuHf-03Du-LB.zpf-00.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/AU-ND/AuNd-16Mou.zpf-00.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/AU-ND/AuNd-16Mou.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/CD-GD/CdGd-24Azz.zpf-00.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/CD-GD/CdGd-24Azz.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/CD-TL/CdTl-09Liu.zpf-00.json |  |
| espei_evaluation_tdb_error | derived/invariant-brackets/CR-RE/CrRe-10Pal.zpf-00.json | ValueError: STATUS does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | derived/invariant-brackets/CR-RE/CrRe-10Pal.zpf-01.json | ValueError: STATUS does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_nonfinite | derived/invariant-brackets/GE-TI/GeTi-23Zob.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/HO-TE/HoTe-13Gha.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/LI-O/LiO-11Cha.zpf-02.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/LI-PB/LiPb-16Zho.zpf-00.json |  |
| espei_evaluation_error | derived/invariant-brackets/MG-TB/MgTb-06Guo.zpf-00.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_nonfinite | derived/invariant-brackets/MN-ZN/MnZn-21Li.zpf-02.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/NB-SI/NbSi-03Yan.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/NI-SI/NiSi-03Tok.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/NI-SI/NiSi-03Tok.zpf-02.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/NI-ZR/NiZr-20Jan.zpf-04.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/NI-ZR/NiZr-20Jan.zpf-06.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/O-PU/PuO-08Gue.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/O-PU/PuO-08Gue.zpf-03.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/O-PU/PuO-08Gue.zpf-05.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/O-PU/PuO-08Gue.zpf-06.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/PD-SI/PdSi-06Du.zpf-00.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/PD-SN/PdSn-20Cui.zpf-00.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/PD-SN/PdSn-20Cui.zpf-01.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/PU-ZN/PuZn-14Liu.zpf-03.json |  |
| espei_evaluation_nonfinite | derived/invariant-brackets/SI-SR/SiSr-11Li-ass.zpf-02.json |  |
| espei_evaluation_tdb_error | derived/liquid-stability/AL-TI/AlTi-92Kat.liquid-stability.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_error | dft/literature/AL-C/AlC-04Oht.AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/AL-C/AlC-19Def.AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/AL-C/AlC-21He-3g.AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/AL-C/AlC-91Har.AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/AL-C/AlC-94Qiu.AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/AL-C/AlC-95Gro-LB.AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_tdb_error | dft/literature/AL-LI/AlLi-07Hal.AL2LI3.json | ValueError: COMP_SETS does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | dft/literature/AL-LI/AlLi-07Hal.AL4LI9.json | ValueError: COMP_SETS does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | dft/literature/AL-TI/AlTi-92Kat.AL2TI.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_error | dft/literature/C-MN/MnC-10Dju.CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-10Dju.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-10Dju.M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-10Dju.M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-18Tan.CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-18Tan.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-18Tan.M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-18Tan.M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-19Mie.CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-19Mie.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-19Mie.M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-19Mie.M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-89Lee.CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-89Lee.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-89Lee.M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-89Lee.M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-90Hua-LB.CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-90Hua-LB.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-90Hua-LB.M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/C-MN/MnC-90Hua-LB.M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/literature/CS-O/CsO-15Gue.CS3O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/literature/CS-O/CsO-15Gue.CS4O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/literature/CS-O/CsO-15Gue.CS7O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/literature/CS-O/CsO-15Gue.CS7O2.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/literature/F-K/KF-06Zha.KF_B1.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | dft/literature/F-NA/NaF-06Zha.NAF_B1.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-20Liu.GA2TE3_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-20Liu.GA2TE5.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-20Liu.GATE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-22Yu.GA2TE3_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-22Yu.GA2TE5.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-22Yu.GATE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-92Oh-LB.GA2TE3_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-92Oh-LB.GA2TE5.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-92Oh-LB.GATE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-92Oh-orig.GA2TE3_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-92Oh-orig.GA2TE5.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/GA-TE/GaTe-92Oh-orig.GATE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/literature/H-ZR/ZrH-07Uki.ZRH2_L2B.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/literature/H-ZR/ZrH-12Zho.ZRH2_L2B.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/literature/H-ZR/ZrH-97Ans-LB.ZRH2_L2B.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/literature/H-ZR/ZrH-99Dup.ZRH2_L2B.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/literature/N-ZR/ZrN-04Ma.FCC_A1.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/literature/N-ZR/ZrN-17Sri.FCC_A1.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/AL-NI/AlNi-88Ans.AL3NI_D011.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | dft/mp/AS-GA/GaAs-90Cha-LB.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/B-O/BO-23Pha.B2O3.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/mp/BE-C/BeC-21Liu.BE2C_C1.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-04Ten.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-04Ten.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-12Khv.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-12Khv.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-87And-LB.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-87And-LB.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-92Lee.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-CR/CrC-92Lee.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-MN/MnC-10Dju.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-MN/MnC-18Tan.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-MN/MnC-19Mie.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-MN/MnC-89Lee.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-MN/MnC-90Hua-LB.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-PU/PuC-08Fis.PU2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-PU/PuC-11Gue.PU2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-U/UC-01Che.U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/C-U/UC-11Gue.U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/mp/CE-GA/CeGa-13Idb.CEGA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/CE-GA/CeGa-19Liu.CEGA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/CS-O/CsO-15Gue.CS3O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/mp/EU-GA/EuGa-20Li.EUGA4_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/F-NA/NaF-06Zha.NAF_B1.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | dft/mp/F-NB/NbF-18Cap.NBF5.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | dft/mp/GA-LA/GaLa-11Idb.GA6LA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-LA/GaLa-11Idb.GALA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-LA/GaLa-22Bou.GA6LA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-LA/GaLa-22Bou.GALA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-05Fra-LB.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-05Fra-LB.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-05Fra-LB.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-09Fen.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-09Fen.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-09Fen.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-10Men.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-10Men.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-10Men.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-91Not.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-91Not.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-MG/GaMg-91Not.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-N/GaN-03Unl.GAN_B4.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-N/GaN-98Dav.GAN_B4.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-NA/GaNa-07Wan.GA4NA_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-P/GaP-94Ans-LB.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-PR/GaPr-22Bou.GA2PR_C32.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-PR/GaPr-22Bou.GA3PR_D019.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-PR/GaPr-22Bou.GA6PR.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-PR/GaPr-22Bou.GAPR_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-SB/GaSb-94Ans-LB.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-SB/GaSb-97Xie.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-V/GaV-15Lin.GA41V8.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/GA-V/GaV-15Lin.GA5V2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/mp/H-LI/LiH-12Wan.LIH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/H-LI/LiH-17Lia.LIH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/H-LI/LiH-93Pel.LIH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/H-MG/MgH-07Pal.MGH2_C4.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/H-MG/MgH-99Zen.MGH2_C4.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/H-NA/NaH-06Qiu.NAH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/H-NA/NaH-93Pel.NAH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/mp/LI-N/LiN-05Fra-LB.LI3N.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/MG-N/MgN-15Hal.MG3N2_D53.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/N-TI/TiN-08And-A.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/N-TI/TiN-08And-B.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/N-TI/TiN-90Oht.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/N-TI/TiN-91Vah.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/N-TI/TiN-96Jon-LB.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/N-TI/TiN-96Zen.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/mp/NB-O/NbO-07Jer.NBO.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/mp/NB-O/NbO-97Dup-LB.NBO.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/mp/PD-S/PdS-10Hu.PD16S7.json | KeyError: 'ORTHORHOMBIC_S' |
| espei_evaluation_error | dft/mp/PD-S/PdS-10Hu.PD4S.json | KeyError: 'ORTHORHOMBIC_S' |
| espei_evaluation_error | dft/mp/S-SN/SnS-16Lin.SNS2_C6.json | KeyError: 'ORTHORHOMBIC_S' |
| espei_evaluation_error | dft/oqmd/AL-NI/AlNi-88Ans.AL3NI_D011.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | dft/oqmd/AS-GA/GaAs-90Cha-LB.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/B-O/BO-23Pha.B2O3.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/oqmd/BE-C/BeC-21Liu.BE2C_C1.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-04Ten.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-04Ten.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-12Khv.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-12Khv.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-87And-LB.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-87And-LB.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-92Lee.CR3C2_D510.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-CR/CrC-92Lee.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-MN/MnC-10Dju.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-MN/MnC-18Tan.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-MN/MnC-19Mie.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-MN/MnC-89Lee.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-MN/MnC-90Hua-LB.M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-PU/PuC-08Fis.PU2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-PU/PuC-11Gue.PU2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-U/UC-01Che.U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/C-U/UC-11Gue.U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | dft/oqmd/CE-GA/CeGa-13Idb.CEGA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/CE-GA/CeGa-19Liu.CEGA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/CS-O/CsO-15Gue.CS3O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/oqmd/EU-GA/EuGa-20Li.EUGA4_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/F-NA/NaF-06Zha.NAF_B1.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | dft/oqmd/F-NB/NbF-18Cap.NBF5.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | dft/oqmd/GA-LA/GaLa-11Idb.GA6LA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-LA/GaLa-11Idb.GALA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-LA/GaLa-22Bou.GA6LA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-LA/GaLa-22Bou.GALA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-05Fra-LB.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-05Fra-LB.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-05Fra-LB.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-09Fen.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-09Fen.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-09Fen.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-10Men.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-10Men.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-10Men.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-91Not.GA2MG5_D8G.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-91Not.GA5MG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-MG/GaMg-91Not.GAMG2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-N/GaN-03Unl.GAN_B4.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-N/GaN-98Dav.GAN_B4.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-NA/GaNa-07Wan.GA4NA_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-P/GaP-94Ans-LB.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-PR/GaPr-22Bou.GA2PR_C32.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-PR/GaPr-22Bou.GA3PR_D019.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-PR/GaPr-22Bou.GA6PR.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-PR/GaPr-22Bou.GAPR_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-SB/GaSb-94Ans-LB.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-SB/GaSb-97Xie.ZINCBLENDE_B3.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-V/GaV-15Lin.GA41V8.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/GA-V/GaV-15Lin.GA5V2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | dft/oqmd/H-LI/LiH-12Wan.LIH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/H-LI/LiH-17Lia.LIH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/H-LI/LiH-93Pel.LIH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/H-MG/MgH-07Pal.MGH2_C4.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/H-MG/MgH-99Zen.MGH2_C4.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/H-NA/NaH-06Qiu.NAH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/H-NA/NaH-93Pel.NAH_B1.json | KeyError: '1/2_MOLE_H2(G)' |
| espei_evaluation_error | dft/oqmd/LI-N/LiN-05Fra-LB.LI3N.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/MG-N/MgN-15Hal.MG3N2_D53.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/N-TI/TiN-08And-A.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/N-TI/TiN-08And-B.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/N-TI/TiN-90Oht.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/N-TI/TiN-91Vah.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/N-TI/TiN-96Jon-LB.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/N-TI/TiN-96Zen.TI2N_C4.json | KeyError: '1/2_MOLE_N2(G)' |
| espei_evaluation_error | dft/oqmd/NB-O/NbO-07Jer.NBO.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/oqmd/NB-O/NbO-97Dup-LB.NBO.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | dft/oqmd/PD-S/PdS-10Hu.PD16S7.json | KeyError: 'ORTHORHOMBIC_S' |
| espei_evaluation_error | dft/oqmd/PD-S/PdS-10Hu.PD4S.json | KeyError: 'ORTHORHOMBIC_S' |
| espei_evaluation_error | dft/oqmd/S-SN/SnS-16Lin.SNS2_C6.json | KeyError: 'ORTHORHOMBIC_S' |
| espei_evaluation_nonfinite | experimental/AG-O/AgO-97Ass-LB.cpm-00.json |  |
| espei_evaluation_nonfinite | experimental/AG-O/AgO-97Ass-LB.cpm-02.json |  |
| espei_evaluation_nonfinite | experimental/AG-O/AgO-97Ass-LB.sm-01.json |  |
| espei_evaluation_error | experimental/AL-C/AlC-19Def.hmr-00-AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_tdb_error | experimental/AL-CR/AlCr-00Sub.hmr-00-AL7CR.json | ValueError: C_S does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | experimental/AL-CR/AlCr-00Sub.hmr-02-AL11CR2.json | ValueError: C_S does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | experimental/AL-CR/AlCr-00Sub.hmr-04-AL4CR.json | ValueError: C_S does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | experimental/AL-CR/AlCr-00Sub.hmr-08-ALCR2_C11B.json | ValueError: C_S does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | experimental/AL-MG-ZN/AlMgZn.zpf-00.json | ParseException: Invalid TDB syntax.
      PARAMETER G(LIQUID,AL;0)  2.98130E+02  +GALLIQ#;         3.00000E+03  N REF: 0 |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-02-M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-03-M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-05-M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-06-M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-08-CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-10-M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-MN/MnC-10Dju.hmr-11-M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-U/UC-01Che.hmr-42-U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/C-U/UC-01Che.hmr-43-U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | experimental/CE-GA/CeGa-13Idb.hmr-00-CEGA6_HT.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/CE-GA/CeGa-13Idb.hmr-05-CEGA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_nonfinite | experimental/CE-O/CeO-06Zin.zpf-05.json |  |
| espei_evaluation_nonfinite | experimental/CE-O/CeO-06Zin.zpf-06.json |  |
| espei_evaluation_nonfinite | experimental/CE-O/CeO-06Zin.zpf-07.json |  |
| espei_evaluation_nonfinite | experimental/CE-O/CeO-06Zin.zpf-08.json |  |
| espei_evaluation_nonfinite | experimental/CE-O/CeO-06Zin.zpf-10.json |  |
| espei_evaluation_nonfinite | experimental/CO-O/CoO-03Che-LB.sm-00-SPINEL_H11.json |  |
| espei_evaluation_nonfinite | experimental/CO-O/CoO-03Che-LB.sm-01.json |  |
| espei_evaluation_tdb_not_found | experimental/CR-NB/no-model-.zpf-00.json |  |
| espei_evaluation_nonfinite | experimental/ER-GE/ErGe-17Ach.gmr-02.json |  |
| espei_evaluation_nonfinite | experimental/ER-GE/ErGe-17Ach.hmr-00.json |  |
| espei_evaluation_nonfinite | experimental/ER-GE/ErGe-17Ach.smr-01.json |  |
| espei_evaluation_error | experimental/FE-NI-W/mc_ni_v2.034.pycalphad.zpf-02.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_error | experimental/GA-N/GaN-03Unl.hmr-00-GAN_B4.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-NA/GaNa-07Wan.hmr-00-GA4NA_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-NA/GaNa-07Wan.hmr-01-GA4NA_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-NA/GaNa-07Wan.hmr-02-GA39NA22.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-NA/GaNa-07Wan.hmr-03-GA39NA22.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-08-GA2SE3_BETA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-08-GASE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-09-GASE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-10-GA2SE3_BETA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-10-GASE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-11-GASE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-12-GA2SE3_BETA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-13-GA2SE3_BETA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | experimental/GA-SE/GaSe-08Zhe.hmr-14-GA2SE3_BETA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_nonfinite | experimental/NI-ZR/NiZr-20Jan.hmr-02.json |  |
| espei_evaluation_nonfinite | experimental/O-PB/PbO-98Ris-LB.sm-09.json |  |
| espei_evaluation_nonfinite | experimental/PD-SN/PdSn-06Viz.hmr-00-PDSN2.json |  |
| espei_evaluation_nonfinite | experimental/PD-SN/PdSn-06Viz.hmr-01.json |  |
| espei_evaluation_nonfinite | experimental/SI-SR/SiSr-11Li-ass.hmr-03.json |  |
| espei_evaluation_nonfinite | experimental/SI-V/SiV-08Zha.hmr-00-SIV3_A15.json |  |
| espei_evaluation_nonfinite | experimental/SI-V/SiV-08Zha.hmr-01-SIV3_A15.json |  |
| espei_evaluation_nonfinite | experimental/SI-V/SiV-08Zha.hmr-02-SIV3_A15.json |  |
| espei_evaluation_nonfinite | experimental/SI-V/SiV-08Zha.hmr-03-SIV3_A15.json |  |
| espei_evaluation_nonfinite | experimental/SI-V/SiV-08Zha.hmr-05.json |  |
| derived_from_excluded_dataset | derived/invariant-brackets/AL-CR/AlCr-13Hu.zpf-01.json |  |
| espei_evaluation_nonfinite | invariants/AL-CR/AlCr-13Hu.zpf-01.json |  |
| espei_evaluation_error | invariants/AL-CR/AlCr-15Wit.zpf-01.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_error | invariants/AL-CR/AlCr-15Wit.zpf-04.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_error | invariants/AL-CR/AlCr-15Wit.zpf-06.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_error | invariants/AL-CR/AlCr-15Wit.zpf-08.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_error | invariants/AL-FE-MN/mc_al_v2.032.pycalphad.zpf-ternary-03.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | invariants/AL-FE-MN/mc_al_v2.032.pycalphad.zpf-ternary-04.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | invariants/AL-FE-MN/mc_al_v2.032.pycalphad.zpf-ternary-05.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-08.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-13.json | KeyError: 'FCC_A1' |
| espei_evaluation_error | invariants/AL-MG-SI/mc_al_v2.032.pycalphad.zpf-ternary-16.json | KeyError: 'FCC_A1' |
| espei_evaluation_tdb_error | invariants/AL-MO-TI/COST507.pycalphad.zpf-ternary-19.json | ParseException: Invalid TDB syntax.
 PARAMETER L(LAVES_C14,AL,CU:CU;0)  298.15 -24000+2.44*T; 6000.0  N  REF: 0 
        |
| espei_evaluation_tdb_error | invariants/AL-TI/AlTi-92Kat.zpf-01.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_tdb_error | invariants/AL-TI/AlTi-92Kat.zpf-02.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_tdb_error | invariants/AL-TI/AlTi-92Kat.zpf-05.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_tdb_error | invariants/AL-TI/AlTi-92Kat.zpf-06.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_tdb_error | invariants/AL-TI/AlTi-92Kat.zpf-07.json | ValueError: The B2_BCC phase is not in the database, but is defined by: `TYPE_DEFINTION O GES AMEND_PHASE_DESCRIPTION B2 |
| espei_evaluation_nonfinite | invariants/AU-ND/AuNd-16Mou.zpf-01.json |  |
| espei_evaluation_nonfinite | invariants/C-CO-W/mc_fe_v2.059.pycalphad.zpf-ternary-24.json |  |
| espei_evaluation_nonfinite | invariants/C-CO-W/mc_fe_v2.059.pycalphad.zpf-ternary-25.json |  |
| espei_evaluation_nonfinite | invariants/C-CO-W/mc_fe_v2.059.pycalphad.zpf-ternary-26.json |  |
| espei_evaluation_nonfinite | invariants/CD-GD/CdGd-24Azz.zpf-00.json |  |
| espei_evaluation_nonfinite | invariants/CD-GD/CdGd-24Azz.zpf-01.json |  |
| espei_evaluation_tdb_error | invariants/CR-RE/CrRe-10Pal.zpf-00.json | ValueError: STATUS does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_error | invariants/CR-RE/CrRe-10Pal.zpf-01.json | ValueError: STATUS does not match ['DISORDERED_PART', 'MAGNETIC', 'NEVER_DISORDER'] |
| espei_evaluation_tdb_not_found | invariants/FE-MN-P/binary-subsystems-Fe-Mn-P.zpf-ternary-42.json |  |
| espei_evaluation_tdb_not_found | invariants/FE-MO-P/binary-subsystems-Fe-Mo-P.zpf-ternary-43.json |  |
| espei_evaluation_nonfinite | invariants/LI-O/LiO-11Cha.zpf-02.json |  |
| derived_from_excluded_dataset | derived/invariant-brackets/MG-PR/MgPr-08Guo.zpf-00.json |  |
| espei_evaluation_error | invariants/MG-PR/MgPr-08Guo.zpf-00.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_error | invariants/MG-TB/MgTb-06Guo.zpf-00.json | AttributeError: 'NoneType' object has no attribute 'constituents' |
| espei_evaluation_nonfinite | invariants/NB-SI/NbSi-03Yan.zpf-00.json |  |
| espei_evaluation_nonfinite | invariants/NI-SI/NiSi-05Mie.zpf-03.json |  |
| espei_evaluation_nonfinite | invariants/O-PU/PuO-08Gue.zpf-03.json |  |
| espei_evaluation_nonfinite | invariants/O-PU/PuO-08Gue.zpf-05.json |  |
| derived_from_excluded_dataset | derived/invariant-brackets/PD-TE/PdTe-11Gos.zpf-02.json |  |
| espei_evaluation_nonfinite | invariants/PD-TE/PdTe-11Gos.zpf-02.json |  |
| espei_evaluation_nonfinite | invariants/SI-SR/SiSr-11Li-ass.zpf-00.json |  |
| espei_evaluation_nonfinite | invariants/SI-SR/SiSr-11Li-ass.zpf-01.json |  |
| espei_evaluation_nonfinite | model/AG-O/AgO-97Ass-LB.cpm-model-00.json |  |
| espei_evaluation_nonfinite | model/AG-O/AgO-97Ass-LB.sm-model-01.json |  |
| espei_evaluation_error | model/AL-C/AlC-19Def.hmr-model-00-AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/AL-C/AlC-21He-3g.hmr-model-00-AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/AL-C/AlC-95Gro-LB.hmr-model-00-AL4C3_D71.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/AL-FE/AlFe-18Zie.gmr-model-02.json | DofError: AL5FE2: Sublattice frozenset({Species('FE', 'FE1')}) of (frozenset({Species('AL', 'AL1')}), frozenset({Species |
| espei_evaluation_error | model/AL-FE/AlFe-18Zie.gmr-model-05.json | DofError: AL2FE: Sublattice frozenset({Species('FE', 'FE1')}) of (frozenset({Species('AL', 'AL1')}), frozenset({Species( |
| espei_evaluation_error | model/AL-FE/AlFe-18Zie.gmr-model-08.json | DofError: AL13FE4: Sublattice frozenset({Species('FE', 'FE1')}) of (frozenset({Species('AL', 'AL1')}), frozenset({Specie |
| espei_evaluation_error | model/AL-FE/AlFe-23Ila.gmr-model-02.json | DofError: AL5FE2: Sublattice frozenset({Species('FE', 'FE1')}) of (frozenset({Species('AL', 'AL1')}), frozenset({Species |
| espei_evaluation_error | model/AL-FE/AlFe-23Ila.gmr-model-08.json | DofError: AL13FE4: Sublattice frozenset({Species('FE', 'FE1')}) of (frozenset({Species('AL', 'AL1')}), frozenset({Specie |
| espei_evaluation_nonfinite | model/BA-O/BaO-95Zim.sm-model-01.json |  |
| espei_evaluation_error | model/C-MN/MnC-10Dju.hmr-model-02-M7C3_D101.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/C-MN/MnC-10Dju.hmr-model-03-M5C2.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/C-MN/MnC-10Dju.hmr-model-04-CEMENTITE_D011.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/C-MN/MnC-10Dju.hmr-model-05-M23C6_D84.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/C-U/UC-01Che.hmr-model-01-U2C3_D5C.json | KeyError: 'GRAPHITE' |
| espei_evaluation_error | model/CE-GA/CeGa-13Idb.hmr-model-00-CEGA6_HT.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/CE-GA/CeGa-13Idb.hmr-model-01-CEGA6_LT.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/CE-GA/CeGa-13Idb.hmr-model-03-CEGA_B33.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/CE-GA/CeGa-13Idb.hmr-model-04-CE3GA2.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/CE-GA/CeGa-13Idb.hmr-model-05-CE3GA_L12.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_nonfinite | model/CO-O/CoO-03Che-LB.sm-model-00-SPINEL_H11.json |  |
| espei_evaluation_error | model/CS-O/CsO-15Gue.hmr-model-00-CS3O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | model/CS-O/CsO-15Gue.hmr-model-00-CS4O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | model/CS-O/CsO-15Gue.hmr-model-00-CS7O.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_error | model/CS-O/CsO-15Gue.hmr-model-00-CS7O2.json | KeyError: '1/2_MOLE_O2(G)' |
| espei_evaluation_nonfinite | model/ER-GE/ErGe-17Ach.gmr-model-02.json |  |
| espei_evaluation_nonfinite | model/ER-GE/ErGe-17Ach.hmr-model-00.json |  |
| espei_evaluation_nonfinite | model/ER-GE/ErGe-17Ach.smr-model-01.json |  |
| espei_evaluation_error | model/F-NB/NbF-18Cap.hmr-model-03-NBF3_D09.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | model/F-NB/NbF-18Cap.hmr-model-06-NBF4.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_error | model/F-NB/NbF-18Cap.hmr-model-09-NBF5.json | KeyError: '1/2_MOLE_F2(G)' |
| espei_evaluation_nonfinite | model/FE-MO/FeMo-14Raj.hmr-model-01.json |  |
| espei_evaluation_error | model/GA-NA/GaNa-07Wan.hmr-model-00-GA4NA_D13.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/GA-NA/GaNa-07Wan.hmr-model-01-GA39NA22.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/GA-SE/GaSe-08Zhe.hmr-model-02-GA2SE3_BETA.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_error | model/GA-SE/GaSe-08Zhe.hmr-model-02-GASE.json | KeyError: 'ORTHORHOMBIC_GA' |
| espei_evaluation_nonfinite | model/HO-NI/HoNi-15Kar.cpm-model-14.json |  |
| espei_evaluation_nonfinite | model/HO-NI/HoNi-15Kar.hmr-model-12.json |  |
| espei_evaluation_nonfinite | model/HO-NI/HoNi-15Kar.smr-model-13.json |  |
| espei_evaluation_nonfinite | model/MN-O/MnO-03Gru-LB.sm-model-07.json |  |
| espei_evaluation_nonfinite | model/NP-O/NpO-16Smi.sm-model-01.json |  |
| espei_evaluation_nonfinite | model/O-PB/PbO-98Ris-LB.sm-model-05.json |  |
| espei_evaluation_nonfinite | model/O-PB/PbO-98Ris-LB.sm-model-07.json |  |
| espei_evaluation_nonfinite | model/O-PB/PbO-98Ris-LB.sm-model-10.json |  |
| espei_evaluation_nonfinite | model/O-PU/PuO-08Gue.cpm-model-07.json |  |
| espei_evaluation_nonfinite | model/O-PU/PuO-08Gue.sm-model-06.json |  |

## Encoding fixes (E1-E6)

| fix | what | count |
|---|---|---:|
| E1 | VA added to `components` (target TDB has a vacancy sublattice; else system TDBs; else metallic system) | 6572 |
| E2 | line-compound ZPF vertices written with composition null (datasets) | 5973 vertices (1181 datasets; 177 hyperplanes added) |
| E3 | identical ZPF regions written once (regions removed; datasets left empty and dropped) | 680 (122) |
| E4 | values read twice from the same printed row, counted once | 1113 |
| E5 | activity datasets audited / reference state changed to the stated one / literature records listed for correction | 114 / 64 / 84 |
| E6 | thermochemical datasets whose weight follows sigma_effective (method floors, 2026-10-24): weight lower / higher / unchanged vs 2026-10-23 | 1336: 1244 / 1 / 91 |

Records to correct in the literature release: UPSTREAM_CORRECTIONS.md.

## Phase constraints (optional)

| folder | datasets | ZPF points | systems |
|---|---:|---:|---:|
| assessed | 643 | 8007 | 471 |
| derived/invariant-brackets | 1072 | 4742 | 390 |
| derived/liquid-stability | 421 | 3789 | 305 |

Invariant brackets written: above 2529, below 2464; skipped: another_invariant_within_offset (above) 747, another_invariant_within_offset (below) 812, composition_not_between_the_two_phases 141, invariant_composition_unknown 393, phase_unmapped_or_repeated 40, reaction_label_not_matched 626, reaction_not_parsed 133, reaction_phases_differ_from_dataset 11, reaction_type_magnetic 3, reaction_type_order-disorder 4, unary_reaction 49.
Assessed points left out (phase not in the TDB, or ambiguous): phase_ambiguous_in_tdb 133, phase_not_in_tdb 1089, region_inert_no_composition 91.
Liquid-stability systems: above_a_boiling_point 82, element_not_a_condensed_liquid_at_1_atm 24, liquid_miscibility_gap_in_sources 59, no_assessed_diagram 24, no_single_phase_liquid_field 9, written 305.

## Inclusion gate (same rules as the published literature values)

| reason | values removed |
|---|---:|
| absolute_entropy_negative: negative absolute entropy (a formation entropy or a model parameter printed as S) | 12 |
| below_espei_temperature_floor: non-equilibrium (solver) value below 298.15 K: ESPEI's filter_temperatures would drop it silently, so it is left out here and listed | 2 |
| blocked_by_flag:magnitude_suspect: the published value is flagged magnitude_suspect | 14 |
| blocked_by_flag:system_mismatch: the published value is flagged system_mismatch | 18 |
| composition_differs_from_release: a ZPF vertex composition is not among the published phase compositions | 93 |
| composition_not_at_compound: compound formation value whose printed composition differs from the compound's formula composition in the target TDB by more than 0.01 | 15 |
| duplicate_identical_zpf: E3: identical ZPF region (same phases, temperature and compositions) already written from another dataset (another assessment folder or another paper quoting the same invariant); kept once with every source in `also_reported_as` | 680 |
| duplicate_of_other_dataset: the same published observation (ORCHID id) already supplies this value in another dataset of the folder | 1 |
| duplicate_read_same_row: E4: the same printed table row read twice (same ORCHID row id `pid`, conditions and value); counted once, the other id kept as `also_read_as` | 1113 |
| duplicate_value_same_dataset: identical conditions and value under another id in the same dataset (another row or paper quoting the same value): counted once, the other id in `also_read_as` | 22 |
| espei_evaluation_nonfinite_region: ZPF region with a non-finite driving force against the target TDB (ESPEI 0.9.1 likelihood evaluation); region not written | 52 |
| evidence_class_mismatch: published evidence class differs from the folder's class (classes are never mixed) | 36 |
| formation_magnitude_implausible: formation enthalpy / Gibbs energy outside [-450, +100] kJ/mol-atom (per-formula value or unit error) | 2 |
| gas_without_printed_pressure: ZPF region with a gas phase and no printed pressure | 23 |
| model_phase_rejected_by_label_check: the record's model phase was rejected by the printed-label check (tools/phase_label_check.py; audit round 2, A2 class 1) | 417 |
| not_accepted: published with extraction_accepted = false | 46 |
| not_espei_ready:literature_gate: a literature-level gate (tools/literature_gates.py) marks the published value not_espei_ready or not accepted (e.g. G6 reaction phase / liquid count, a temperature range stored as a point); every such value is excluded | 1246 |
| phase_not_in_target_tdb: the value's phase has no model in the target TDB (the assessment folder) | 104 |
| phase_rule:compound_property_not_fittable: physical phase rule: a property of a stoichiometric compound that ESPEI 0.9.1 cannot fit (only HM_FORM / SM_FORM of endmembers) | 701 |
| phase_rule:liquid_impossible_at_T: physical phase rule: liquid printed at a temperature below the lowest possible liquid temperature of the system | 3 |
| phase_rule:not_espei_ready: the published value is not espei_ready | 294 |
| phase_rule:phase_label_ambiguous: physical phase rule: the printed label maps to several registry phases | 147 |
| phase_rule:phase_label_not_mapped: physical phase rule: the printed phase label is not mapped to a model phase by the phase registry | 617 |
| phase_rule:phase_not_printed: physical phase rule: no phase printed for the value and the caption does not name the liquid (no default phase is assigned) | 7 |
| phase_rule:temperature_implausible: physical phase rule: the temperature is zero, a composition, or (phase equilibria) below 0.25 x the lowest element melting point | 22 |
| phase_several_models_in_target_tdb: the value's registry phase has several models in the target TDB | 1 |
| reference_phase_not_in_target_tdb: a reference-state phase is not a phase of the target TDB (e.g. the SER name 1/2_MOLE_O2(G), truncated to '1' by the record builder); ESPEI 0.9.1 stops with a KeyError | 44 |
| reference_state_not_ser: compound formation value relative to a reference phase other than the TDB's SER phase (ESPEI _FORM is relative to SER) | 74 |
| system_alias_phase_not_in_target_tdb: the record's phase was re-mapped by the per-system alias table (tools/phase_aliases.json) and the target TDB does not model that phase | 6 |
| system_alias_vertex_ambiguous: a ZPF vertex name of the corpus dataset is the old mapping of an aliased phase and also the model phase of another printed phase of the row | 18 |
| temperature_differs_from_release: dataset temperature differs from the published temperature | 5 |
| three_phase_region_off_invariant: binary three-phase ZPF region more than 50 K from every calculated invariant of the system (a binary three-phase equilibrium is invariant) | 9 |
| value_differs_from_release: dataset value differs from the published value (e.g. a quality fix applied in the release: per-formula -> per-atom basis); the dataset value is not used | 111 |
| zpf_region_inert: ZPF region without any composition and without a hyperplane after E2: ESPEI 0.9.1 gives it zero driving force, so it constrains nothing (not written, not counted) | 1339 |

Datasets dropped (listed in `validation.json`, `dropped_datasets`):

- `absolute_entropy_negative`: 2
- `absolute_entropy_negative;phase_rule:phase_label_ambiguous`: 1
- `below_espei_temperature_floor`: 2
- `blocked_by_flag:magnitude_suspect`: 6
- `blocked_by_flag:magnitude_suspect;not_espei_ready:literature_gate;phase_rule:phase_label_not_mapped`: 1
- `blocked_by_flag:system_mismatch;evidence_class_mismatch;not_espei_ready:literature_gate`: 1
- `composition_differs_from_release`: 19
- `composition_differs_from_release;model_phase_rejected_by_label_check`: 5
- `composition_not_at_compound`: 2
- `composition_not_at_compound;not_espei_ready:literature_gate`: 1
- `dft_superseded`: 124 (the corpus's DFT datasets are replaced by the endmember HM_FORM datasets in `dft/literature/`, written only where a TDB endmember is unambiguous)
- `duplicate_identical_property_dataset`: 57
- `duplicate_identical_zpf`: 122
- `duplicate_of_other_dataset`: 1
- `espei_evaluation_error`: 68
- `espei_evaluation_nonfinite`: 56
- `espei_evaluation_tdb_error`: 13
- `espei_evaluation_tdb_not_found`: 3
- `evidence_class_mismatch`: 11
- `formation_magnitude_implausible;phase_rule:phase_label_not_mapped`: 1
- `gas_without_printed_pressure`: 12
- `gas_without_printed_pressure;model_phase_rejected_by_label_check`: 1
- `gas_without_printed_pressure;zpf_region_inert`: 1
- `model_phase_rejected_by_label_check`: 66
- `model_phase_rejected_by_label_check;not_espei_ready:literature_gate;zpf_region_inert`: 2
- `model_phase_rejected_by_label_check;zpf_region_inert`: 41
- `not_accepted`: 9
- `not_accepted;phase_rule:phase_label_ambiguous;phase_rule:phase_label_not_mapped`: 1
- `not_accepted;temperature_differs_from_release`: 1
- `not_accepted;value_differs_from_release`: 2
- `not_espei_ready:literature_gate`: 192
- `not_espei_ready:literature_gate;phase_not_in_target_tdb`: 4
- `not_espei_ready:literature_gate;phase_not_in_target_tdb;phase_rule:phase_label_ambiguous;phase_rule:phase_label_not_mapped`: 1
- `not_espei_ready:literature_gate;phase_not_in_target_tdb;phase_rule:phase_label_not_mapped`: 1
- `not_espei_ready:literature_gate;phase_rule:compound_property_not_fittable`: 2
- `not_espei_ready:literature_gate;phase_rule:compound_property_not_fittable;phase_rule:phase_label_not_mapped`: 1
- `not_espei_ready:literature_gate;phase_rule:not_espei_ready`: 172
- `not_espei_ready:literature_gate;phase_rule:phase_label_not_mapped`: 1
- `not_espei_ready:literature_gate;value_differs_from_release`: 6
- `not_espei_ready:literature_gate;zpf_region_inert`: 11
- `phase_not_in_target_tdb`: 35
- `phase_not_in_target_tdb;phase_rule:phase_label_not_mapped`: 4
- `phase_rule:compound_property_not_fittable`: 275
- `phase_rule:compound_property_not_fittable;phase_rule:phase_label_ambiguous`: 1
- `phase_rule:compound_property_not_fittable;phase_rule:phase_label_not_mapped`: 4
- `phase_rule:liquid_impossible_at_T`: 1
- `phase_rule:not_espei_ready`: 13
- `phase_rule:not_espei_ready;zpf_region_inert`: 2
- `phase_rule:phase_label_ambiguous`: 64
- `phase_rule:phase_label_ambiguous;phase_rule:phase_label_not_mapped`: 7
- `phase_rule:phase_label_ambiguous;reference_state_not_ser`: 4
- `phase_rule:phase_label_not_mapped`: 247
- `phase_rule:phase_label_not_mapped;phase_several_models_in_target_tdb`: 1
- `phase_rule:phase_label_not_mapped;reference_phase_not_in_target_tdb`: 5
- `phase_rule:phase_not_printed`: 1
- `phase_rule:temperature_implausible`: 6
- `pycalphad_evaluation_unstable`: 3
- `reference_phase_not_in_target_tdb`: 32
- `reference_state_not_ser`: 57
- `system_alias_vertex_ambiguous`: 8
- `value_differs_from_release`: 53
- `zpf_region_inert`: 237

Datasets kept with some values removed: **1232** (`orchid.values_dropped`, index `n_values_dropped`). Observation match: id 13145 (`id`: same ORCHID id as in the release; `row`: the only published value of the same table row, value check passed).

## DFT endmember datasets

Candidates (on-hull binary compounds of the published hull layers; accepted literature DFT HM_FORM values in kJ/mol-atom): literature 601, mp 677, oqmd 677. Values written (one per TDB model that has exactly one endmember at the compound's composition): literature 1781, mp 1251, oqmd 1251. Exclusions (compound or compound x TDB model) by reason:

| source | reason | count |
|---|---|---:|
| literature | boride_primary_source_state_review_pending | 2 |
| literature | boride_source_identity_unresolved | 2 |
| literature | composition_not_parsed | 257 |
| literature | label_not_mapped_to_registry_phase | 416 |
| literature | no_endmember_at_composition | 75 |
| literature | several_endmembers_at_composition | 74 |
| mp | not_in_phase_registry | 4496 |
| oqmd | not_in_phase_registry | 6805 |

Every exclusion is listed in `validation.json` (`dft_excluded`).

## Self-check against the corpus ESPEI evaluation

0 invariant ZPF datasets carry the corpus driving-force evaluation against their assessment (`orchid.espei_evaluation`; only datasets kept unchanged).

## Uncertainty budget and method floors (2026-10-24)

Weights follow sigma_effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter) of the published uncertainty budgets (README.md, 'Uncertainties'); calibration `orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec` (experimental/CALIBRATION_EXPERIMENT.json, a byte copy of the literature release's UNCERTAINTY_CALIBRATION.json). Calibrated floors (>= 20 pairs from >= 10 states):

| value type | method class | pairs | states | basis | robust sigma | 95 % CI | floor | unit |
|---|---|---:|---:|---|---:|---|---:|---|
| GM_FORM | unknown | 37 | 17 | calibrated | 1.122 | 0.6605-2.097 | 1.2 | kJ/mol-atom |
| GM_FORM | model_calculated (vs experiment) | 211 | 153 | calibrated | 0.682 | 0.593-0.8896 | 0.7 | kJ/mol-atom |
| HEAT_CONTENT | unknown | 161 | 76 | calibrated | 0.07967 | 0.04822-0.1326 | 0.5 | kJ/mol |
| HM_FORM | kems_vapour | 20 | 15 | calibrated | 4.193 | 1.153-7.653 | 4.2 | kJ/mol-atom |
| HM_FORM | solution_reaction_calorimetry | 80 | 47 | calibrated | 3.145 | 2.202-4.602 | 3.2 | kJ/mol-atom |
| HM_FORM | unknown | 290 | 98 | calibrated | 3.46 | 2.411-4.298 | 3.5 | kJ/mol-atom |
| HM_FORM | model_calculated (vs experiment) | 2045 | 361 | calibrated | 3.81 | 3.113-4.547 | 3.9 | kJ/mol-atom |
| LATTICE_LENGTH | unknown | 586 | 192 | calibrated | 0.002196 | 0.001793-0.002549 | 0.0022 | relative (fraction of the value) |
| LATTICE_LENGTH | xrd | 30 | 25 | calibrated | 0.001223 | 0.000866-0.003941 | 0.0013 | relative (fraction of the value) |
| LATTICE_LENGTH | model_calculated (vs experiment) | 175 | 90 | calibrated | 0.007665 | 0.005826-0.01271 | 0.0077 | relative (fraction of the value) |
| SM_FORM | model_calculated (vs experiment) | 118 | 42 | calibrated | 3.232 | 1.938-4.144 | 3.3 | J/K/mol-atom |
| S_ABS | unknown | 77 | 20 | calibrated | 0.6571 | 0.2851-1.174 | 0.7 | J/K/mol |
| T_INVARIANT | unknown | 4912 | 1680 | calibrated | 10.48 | 9.435-10.48 | 11 | K |
| T_INVARIANT | model_calculated (vs experiment) | 14146 | 5377 | calibrated | 3.707 | 3.113-4.3 | 4 | K |
| T_TRANSITION | unknown | 274 | 53 | calibrated | 15.73 | 10.48-26.21 | 16 | K |
| X_PHASE | unknown | 3014 | 1426 | calibrated | 0.01048 | 0.01048-0.01153 | 0.011 | mole fraction |
| X_PHASE | model_calculated (vs experiment) | 16730 | 8821 | calibrated | 0.004448 | 0.004448-0.004448 | 0.005 | mole fraction |

Values per folder and output (sigma_effective in ESPEI units):

| folder | output | values | printed sigma | not printed (method floor) | model (budget) | dft calibrated | ZPF | floor calibrated | floor prior | sigma_eff > printed | sigma raised vs 2026-10-23 | sigma unit | min | q25 | median | q75 | max |
|---|---|---:|---:|---:|---:|---:|---:|---:|---:|---:|---:|---|---:|---:|---:|---:|---:|
| dft/literature | HM_FORM | 1781 | 0 | 0 | 0 | 1781 | 0 | 0 | 0 | 0 | 0 | J/mol-atom | 3703.0 | 4314.0 | 7962.0 | 8549.0 | 12084.0 |
| dft/mp | HM_FORM | 1251 | 0 | 0 | 0 | 1251 | 0 | 0 | 0 | 0 | 0 | J/mol-atom | 4664.0 | 6183.0 | 9231.0 | 9231.0 | 11815.0 |
| dft/oqmd | HM_FORM | 1251 | 0 | 0 | 0 | 1251 | 0 | 0 | 0 | 0 | 0 | J/mol-atom | 4666.0 | 7082.0 | 7464.0 | 8062.0 | 9524.0 |
| experimental | ACR_CD | 7 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 1 (activity) | 2899.2272 | 2899.4808 | 2899.9191 | 2900.48 | 2900.6931 |
| experimental | ACR_CO | 10 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 1 (activity) | 2899.0572 | 2899.3424 | 2899.7339 | 2900.1703 | 2900.8997 |
| experimental | ACR_CR | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 (activity) | 2900.0197 | 2900.0232 | 2900.0268 | 2900.0303 | 2900.0339 |
| experimental | ACR_CU | 40 | 0 | 40 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 1 (activity) | 2898.9489 | 2899.5199 | 2899.8817 | 2900.0733 | 2901.1674 |
| experimental | ACR_GE | 9 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 1 (activity) | 2899.5458 | 2899.9551 | 2900.0441 | 2900.5362 | 2900.9784 |
| experimental | ACR_MO | 11 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 1 (activity) | 2899.8742 | 2899.9325 | 2899.9794 | 2900.0796 | 2901.2376 |
| experimental | ACR_PB | 36 | 0 | 36 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 1 (activity) | 2899.1479 | 2899.6688 | 2899.9744 | 2900.3949 | 2900.6493 |
| experimental | ACR_SI | 10 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 1 (activity) | 2898.7804 | 2899.8961 | 2900.0219 | 2900.4478 | 2900.9784 |
| experimental | ACR_TL | 21 | 0 | 21 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | 1 (activity) | 2898.9618 | 2899.4317 | 2900.0484 | 2900.3829 | 2900.8749 |
| experimental | ACR_YB | 13 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 1 (activity) | 2899.6401 | 2899.7278 | 2900.058 | 2900.2218 | 2900.7497 |
| experimental | ACR_ZR | 21 | 0 | 21 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | 1 (activity) | 2899.1879 | 2899.9849 | 2900.1625 | 2900.3215 | 2900.9534 |
| experimental | CPM | 180 | 0 | 180 | 0 | 0 | 0 | 0 | 0 | 0 | 180 | J/mol-atom/K | 0.6 | 0.6 | 0.6 | 0.6 | 0.6 |
| experimental | GMR | 40 | 8 | 32 | 0 | 0 | 0 | 14 | 9 | 8 | 8 | J/mol-atom | 1000.0 | 1200.0 | 1200.0 | 1400.0 | 2000.0 |
| experimental | HMR | 451 | 208 | 243 | 0 | 0 | 0 | 93 | 333 | 161 | 330 | J/mol-atom | 500.0 | 500.0 | 1000.0 | 3200.0 | 10000.0 |
| experimental | HM_FORM | 433 | 238 | 195 | 0 | 0 | 0 | 322 | 13 | 180 | 375 | J/mol-atom | 1000.0 | 3200.0 | 3500.0 | 4200.0 | 13200.0 |
| experimental | SM | 11 | 0 | 11 | 0 | 0 | 0 | 9 | 0 | 0 | 11 | J/mol-atom/K | 0.7 | 0.7 | 0.7 | 0.7 | 1.0 |
| experimental | SMR | 15 | 1 | 14 | 0 | 0 | 0 | 0 | 15 | 0 | 14 | J/mol-atom/K | 1.0 | 1.0 | 1.0 | 1.0 | 2.0 |
| experimental | SM_FORM | 42 | 19 | 23 | 0 | 0 | 0 | 0 | 42 | 7 | 30 | J/mol-atom/K | 0.5 | 1.0 | 1.0 | 1.55 | 5.4 |
| experimental | ZPF | 1054 | 0 | 0 | 0 | 0 | 1054 | 0 | 0 | 0 | 0 |  |  |  |  |  |  |
| invariants | ZPF | 5549 | 0 | 0 | 0 | 0 | 5549 | 0 | 0 | 0 | 0 |  |  |  |  |  |  |
| model | ACR_CU | 21 | 0 | 0 | 21 | 0 | 0 | 0 | 21 | 0 | 21 | 1 (activity) | 999.9072 | 999.9634 | 1000.0181 | 1000.0375 | 1000.2979 |
| model | ACR_MO | 11 | 0 | 0 | 11 | 0 | 0 | 0 | 11 | 0 | 11 | 1 (activity) | 999.8504 | 999.9157 | 1000.019 | 1000.082 | 1000.1402 |
| model | ACR_ZR | 21 | 0 | 0 | 21 | 0 | 0 | 0 | 21 | 0 | 21 | 1 (activity) | 999.724 | 999.9108 | 999.9586 | 1000.0229 | 1000.2174 |
| model | CPM | 6 | 0 | 0 | 6 | 0 | 0 | 0 | 6 | 0 | 6 | J/mol-atom/K | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 |
| model | GMR | 17 | 0 | 0 | 17 | 0 | 0 | 11 | 6 | 0 | 0 | J/mol-atom | 700.0 | 700.0 | 700.0 | 1000.0 | 1000.0 |
| model | HMR | 149 | 0 | 0 | 149 | 0 | 0 | 111 | 38 | 1 | 149 | J/mol-atom | 1000.0 | 1000.0 | 3900.0 | 3900.0 | 3900.0 |
| model | HM_FORM | 301 | 0 | 0 | 301 | 0 | 0 | 301 | 0 | 0 | 301 | J/mol-atom | 3900.0 | 3900.0 | 3900.0 | 3900.0 | 3900.0 |
| model | SM | 19 | 0 | 0 | 19 | 0 | 0 | 0 | 19 | 0 | 19 | J/mol-atom/K | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 |
| model | SMR | 14 | 0 | 0 | 14 | 0 | 0 | 10 | 4 | 0 | 14 | J/mol-atom/K | 1.0 | 1.575 | 3.3 | 3.3 | 3.3 |
| model | SM_FORM | 62 | 0 | 0 | 62 | 0 | 0 | 62 | 0 | 0 | 62 | J/mol-atom/K | 3.3 | 3.3 | 3.3 | 3.3 | 3.3 |
| model | ZPF | 161 | 0 | 0 | 0 | 0 | 161 | 0 | 0 | 0 | 0 |  |  |  |  |  |  |