# S system

> S system: 401 accepted literature values (crystal structure 396, other property 5) and 0 calculated phase diagram(s) from ORCHID, each value with evidence class, source, page and quote.

HTML: https://data.orchid-project.org/systems/S.html · Markdown: https://data.orchid-project.org/systems/S.md

401 accepted literature values from 4 paper(s) (experimental 32, DFT 369); 0 calculated phase diagram(s).

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Table: Accepted values by evidence class

| Evidence class | Values |
|---|---:|
| experimental | 32 |
| DFT | 369 |

Table: Accepted values by property group

| Property group | Values |
|---|---:|
| crystal structure | 396 |
| other property | 5 |

## Other properties

### Crystal structure (396)

Table: Crystal structure, S system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| Lattice a | 11.068 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 61; `ORC-4CHG6FWC7A.042924` |  |
| Lattice a | 10.981 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 73; `ORC-4FPM7ABB7B.433502` |  |
| Lattice a | 10.434 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 85; `ORC-6XAXTO4WMV.6c36e0` |  |
| Lattice a | 10.45 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 91; `ORC-6YNVYTHWHA.0fd3e5` |  |
| Lattice a | 10.909 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 103; `ORC-7BNKZCIDTJ.771642` |  |
| Lattice a | 10.232 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 19; `ORC-7FLHF4HZL2.055fcb` |  |
| Lattice a | 10.823 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 67; `ORC-AOPHJM6TGH.fb3e62` |  |
| Lattice a | 10.971 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 37; `ORC-CCSCKGI7J6.8135a8` |  |
| Lattice a | 11.063 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 79; `ORC-ELBDJHF7K3.7d4dbe` |  |
| Lattice a | 10.198 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 7; `ORC-JWJLPGWOPV.5ed3d5` |  |
| Lattice a | 10.087 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 13; `ORC-MQTEBTLL45.b238c0` |  |
| Lattice a | 10.378 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 97; `ORC-NDSCB7ESOM.50a3c0` |  |
| Lattice a | 10.24 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 1; `ORC-S4S2UJGQGT.d246bc` |  |
| Lattice a | 10.147 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 31; `ORC-U6PKVDT2VL.d43be8` |  |
| Lattice a | 11.042 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 55; `ORC-VPZRHEH4U2.e8f4de` |  |
| Lattice a | 10.887 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 43; `ORC-VV5XZ7BF2F.ca10b7` |  |
| Lattice a | 10.21 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 25; `ORC-ZSTAMBS2K6.e7ae7a` |  |
| Lattice a | 10.735 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 49; `ORC-ZV4KXCDTKC.550bb2` |  |
| Lattice a | 9.928 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 50; `ORC-4KUITUT3PN.3f8dad` |  |
| Lattice a | 9.697 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 86; `ORC-4YCNPGJWXE.85f2ae` |  |
| Lattice a | 9.142 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 14; `ORC-762C6UZSIK.953a57` |  |
| Lattice a | 11.786 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 104; `ORC-7C4MGHI47Q.d84e13` |  |
| Lattice a | 9.328 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 2; `ORC-AUY7PCSW3I.08be32` |  |
| Lattice a | 10.047 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 68; `ORC-BJAGUKAQAR.b82eea` |  |
| Lattice a | 10.678 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 56; `ORC-FLIWUWPM6Q.feff05` |  |
| Lattice a | 9.287 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 26; `ORC-GS7YWPH4LZ.5869f1` |  |
| Lattice a | 9.155 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 32; `ORC-HOZKFJH5NT.bc2e07` |  |
| Lattice a | 10.564 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 62; `ORC-IJTZZQA4ZW.975292` |  |
| Lattice a | 10.539 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 44; `ORC-JQV52CFIIU.33a605` |  |
| Lattice a | 9.32 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 20; `ORC-KKW244ZLTL.70c772` |  |
| Lattice a | 10.479 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 38; `ORC-KPWZPYB3XV.6cf498` |  |
| Lattice a | 9.6653 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 92; `ORC-KS7D7EL224.64d870` |  |
| Lattice a | 9.245 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 8; `ORC-L2ROAX7A4E.51a896` |  |
| Lattice a | 10.189 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 80; `ORC-PLWFQGKCY2.5c1d60` |  |
| Lattice a | 9.453 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 98; `ORC-RMMMI6CGVJ.2bd81f` |  |
| Lattice a | 10.324 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 74; `ORC-VIDPR6PC4D.5563b1` |  |
| Lattice a | 9.502 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 63; `ORC-3JCKDAA76T.e23534` |  |
| Lattice a | 7.934 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 9; `ORC-4WP5RFCIKP.ded2f4` |  |
| Lattice a | 7.68 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 15; `ORC-6WWVPGSBR6.fa6fd6` |  |
| Lattice a | 8.799 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 69; `ORC-BKP4MDZSFS.8cf44c` |  |
| Lattice a | 8.455 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 93; `ORC-BUBHJNCIL6.e220b8` |  |
| Lattice a | 9.082 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 75; `ORC-G5IGGMUYOC.797d81` |  |
| Lattice a | 9.288 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 45; `ORC-GQ3BYYOUID.55aa30` |  |
| Lattice a | 10.886 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 105; `ORC-GQ64NH2FKP.5db9c8` |  |
| Lattice a | 8.004 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 21; `ORC-IWPBLUHEGM.62e6c4` |  |
| Lattice a | 8.018 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 3; `ORC-JVYHDT2MNW.b27d85` |  |
| Lattice a | 8.971 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 81; `ORC-M7NE6KACJ7.95ff93` |  |
| Lattice a | 7.962 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 27; `ORC-Q45X3NL2CN.1b4b2d` |  |
| Lattice a | 8.533 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 87; `ORC-RKXU6PZ255.440768` |  |
| Lattice a | 9.586 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 39; `ORC-RVBFHFR3QO.5498be` |  |
| Lattice a | 8.553 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 51; `ORC-TCG7GY26NL.67987a` |  |
| Lattice a | 7.826 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 33; `ORC-WXECUPJI47.065541` |  |
| Lattice a | 9.469 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 57; `ORC-XLJEE55OMK.dfc231` |  |
| Lattice a | 8.161 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 99; `ORC-YVTBZ2X5M2.e268a8` |  |
| Lattice a | 16.227 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 76; `ORC-7CYERIUUPK.3c864f` |  |
| Lattice a | 15.032 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 94; `ORC-BMJKACA7I6.5e2264` |  |
| Lattice a | 16.666 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 40; `ORC-CNSTBXVDTF.13f351` |  |
| Lattice a | 15.02 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 88; `ORC-EJIQJC5XLO.4883f3` |  |
| Lattice a | 14.153 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 34; `ORC-GJVSMDXQQ5.5ea3c6` |  |
| Lattice a | 16.599 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 58; `ORC-GLYNXLA5DV.7681a1` |  |
| Lattice a | 14.627 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 100; `ORC-HWCZALS4V4.2f3f21` |  |
| Lattice a | 15.378 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 52; `ORC-JGOBK2AQMZ.021a9b` |  |
| Lattice a | 15.636 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 70; `ORC-JUKFSGWMLV.7af0ab` |  |
| Lattice a | 14.355 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 28; `ORC-KVL6QYMWOH.01c873` |  |
| Lattice a | 16.49 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 64; `ORC-NUJZIGLPV6.216207` |  |
| Lattice a | 13.954 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 16; `ORC-NWCIBZP2HJ.d6529e` |  |
| Lattice a | 16.297 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 46; `ORC-SYDEPRPF4R.66ae69` |  |
| Lattice a | 17.547 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 106; `ORC-TMB663OH6T.371664` |  |
| Lattice a | 15.788 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 82; `ORC-TMY7H447DA.553f81` |  |
| Lattice a | 14.301 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 10; `ORC-UFNULSZKY6.e2932f` |  |
| Lattice a | 14.436 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 4; `ORC-UTP2M5VBQW.f03e02` |  |
| Lattice a | 14.422 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 22; `ORC-YINITXFFX5.aef6aa` |  |
| Lattice a | 10.255 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 35; `ORC-3YKKJZN5EH.458797` |  |
| Lattice a | 11.282 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 71; `ORC-5TZCNKKN67.148491` |  |
| Lattice a | 10.521 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 23; `ORC-66YG6HVRMD.30b040` |  |
| Lattice a | 11.127 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 89; `ORC-7QL4BQLSNJ.847e4c` |  |
| Lattice a | 11.104 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 53; `ORC-7TDS5XROTA.d22c61` |  |
| Lattice a | 10.6 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 101; `ORC-BNMDK2IU4F.4fb6b3` |  |
| Lattice a | 12.007 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 59; `ORC-CHO5GT723L.5e297b` |  |
| Lattice a | 12.887 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 107; `ORC-G3LYGSB3K5.97bbc6` |  |
| Lattice a | 10.983 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 95; `ORC-HRD7LW6MZ5.fe3af1` |  |
| Lattice a | 12.183 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 41; `ORC-MPPXQEZLNZ.fa4e65` |  |
| Lattice a | 10.143 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 17; `ORC-NI4XRITDZN.309a1b` |  |
| Lattice a | 11.369 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 83; `ORC-O625JQPTHA.f0c83d` |  |
| Lattice a | 10.384 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 11; `ORC-Q33TUVRSK6.2d257d` |  |
| Lattice a | 11.961 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 65; `ORC-RI5Q6JTNF4.513bc0` |  |
| Lattice a | 11.798 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 47; `ORC-TX7Y6O6WE6.7e35a2` |  |
| Lattice a | 10.53 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 5; `ORC-UHHE67QMAO.2d41f1` |  |
| Lattice a | 10.455 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 29; `ORC-WBKT5FUNW4.0d0028` |  |
| Lattice a | 11.598 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 77; `ORC-XFSQGC6VHJ.c52ec0` |  |
| Lattice a | 10.823 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 72; `ORC-3NOQFVQK6S.e79977` |  |
| Lattice a | 9.685 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 36; `ORC-3OCL3C2HPY.870e73` |  |
| Lattice a | 9.936 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 24; `ORC-3TKZG4AEBO.75a19d` |  |
| Lattice a | 11.285 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 78; `ORC-4I7UZFKQGU.31c9b2` |  |
| Lattice a | 9.958 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 6; `ORC-ALCULCR2OB.002bcc` |  |
| Lattice a | 12.202 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 42; `ORC-B4O6ESQ6T3.e74c60` |  |
| Lattice a | 13.558 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 108; `ORC-BEZ4G5U73V.0159a2` |  |
| Lattice a | 10.096 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 102; `ORC-HCTDCV7DYT.bf482e` |  |
| Lattice a | 10.641 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 54; `ORC-JBT27O6J5I.cf9e6f` |  |
| Lattice a | 11.911 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 66; `ORC-KS5YYVMOJR.3676ec` |  |
| Lattice a | 11.669 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 48; `ORC-LLC6CSYBUU.bc0a92` |  |
| Lattice a | 10.526 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 90; `ORC-NRRRCL4U4K.f5af21` |  |
| Lattice a | 11.951 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 60; `ORC-PJVWXD372S.ea37fe` |  |
| Lattice a | 9.818 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 12; `ORC-RHYATUMP6D.e807b8` |  |
| Lattice a | 10.523 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 96; `ORC-X3EYSTGGX4.8dba32` |  |
| Lattice a | 9.886 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 30; `ORC-XB3JZZIKLG.b6af98` |  |
| Lattice a | 11.083 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 84; `ORC-XPFOHYCZHU.77454c` |  |
| Lattice a | 9.489 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 18; `ORC-ZT3LO3GAT3.02669c` |  |
| Lattice a | 1.092 Å | 298.15 | (S); _alloy: S 1_ | experimental | [2] Chen 2022; _cites King 1981_ | Table I, p. 2, row 9; `ORC-ZTVLIRKTRW.cda90a` |  |
| Lattice a | 1.0465 Å | 298.15 | (αS); _alloy: S 1_ | experimental | [3] Shi 2019; _cites King 1981_ [doi](https://doi.org/10.1007/bf02868307) | Table 2, p. 3, row 2; `ORC-BIN43XJXNE.259a17` |  |
| Lattice a | 1.092 Å | 298.15 | (βS); _alloy: S 1_ | experimental | [3] Shi 2019; _cites Reid 2006_ [doi](https://doi.org/10.1016/j.physb.2005.11.118) | Table 2, p. 3, row 3; `ORC-GDS6FHXYWZ.35fe88` |  |
| Lattice a | 10.9 Å | 298.15 | S.hR6 | experimental | [1] Hu 2010; _cites Donnay 1955_ [doi](https://doi.org/10.1107/s0365110x55000807) | Table A.2, p. 6, row 109; `ORC-IZCGY7NU7P.4c5257` |  |
| Lattice a | 9.68 Å | 298.15 | S.mP28 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 110; `ORC-LVLNV6DMKG.4b4e40` |  |
| Lattice a | 8.442 Å | 298.15 | S.mP32 | experimental | [1] Hu 2010; _cites Watanabe 1974_ [doi](https://doi.org/10.1107/s0567740874004961) | Table A.2, p. 6, row 111; `ORC-Y3GCF5BRAX.eba1ae` |  |
| Lattice a | 15.096 Å | 298.15 | S.mP56 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 112; `ORC-XRXXY5D2V5.ca676e` |  |
| Lattice a | 11.02 Å | 298.15 | S.mP64 | experimental | [1] Hu 2010; _cites Sands 1965_ [doi](https://doi.org/10.1021/ja01084a052) | Table A.2, p. 6, row 113; `ORC-EJOJ72THKP.adf7c2` |  |
| Lattice a | 10.465 Å | 298.15 | S.oF128 | experimental | [1] Hu 2010; _cites Rettig 1987_ [doi](https://doi.org/10.1107/s0108270187088152) | Table A.2, p. 6, row 114; `ORC-ZGICHP5CWH.746692` |  |
| Lattice b | 7.849 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 50; `ORC-4KUITUT3PN.10ec14` |  |
| Lattice b | 7.673 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 86; `ORC-4YCNPGJWXE.24bd76` |  |
| Lattice b | 7.344 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 14; `ORC-762C6UZSIK.ca4bea` |  |
| Lattice b | 9.063 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 104; `ORC-7C4MGHI47Q.b0c467` |  |
| Lattice b | 7.454 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 2; `ORC-AUY7PCSW3I.6681bc` |  |
| Lattice b | 7.896 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 68; `ORC-BJAGUKAQAR.6aeef8` |  |
| Lattice b | 8.265 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 56; `ORC-FLIWUWPM6Q.33ce4d` |  |
| Lattice b | 7.424 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 26; `ORC-GS7YWPH4LZ.d6b894` |  |
| Lattice b | 7.35 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 32; `ORC-HOZKFJH5NT.88017f` |  |
| Lattice b | 8.304 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 62; `ORC-IJTZZQA4ZW.6cc005` |  |
| Lattice b | 8.138 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 44; `ORC-JQV52CFIIU.d3b607` |  |
| Lattice b | 7.47 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 20; `ORC-KKW244ZLTL.450bec` |  |
| Lattice b | 8.182 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 38; `ORC-KPWZPYB3XV.1d7482` |  |
| Lattice b | 7.66 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 92; `ORC-KS7D7EL224.99b3b8` |  |
| Lattice b | 7.384 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 8; `ORC-L2ROAX7A4E.1d911a` |  |
| Lattice b | 7.827 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 80; `ORC-PLWFQGKCY2.2a8e5e` |  |
| Lattice b | 7.502 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 98; `ORC-RMMMI6CGVJ.d42794` |  |
| Lattice b | 8.089 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 74; `ORC-VIDPR6PC4D.5cbfd0` |  |
| Lattice b | 13.822 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 63; `ORC-3JCKDAA76T.c80bdc` |  |
| Lattice b | 12.656 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 9; `ORC-4WP5RFCIKP.282303` |  |
| Lattice b | 12.548 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 15; `ORC-6WWVPGSBR6.4afb98` |  |
| Lattice b | 13.313 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 69; `ORC-BKP4MDZSFS.1ba4a5` |  |
| Lattice b | 13.048 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 93; `ORC-BUBHJNCIL6.68f9fe` |  |
| Lattice b | 13.669 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 75; `ORC-G5IGGMUYOC.61c961` |  |
| Lattice b | 13.68 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 45; `ORC-GQ3BYYOUID.6461a4` |  |
| Lattice b | 15.258 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 105; `ORC-GQ64NH2FKP.e8e1b8` |  |
| Lattice b | 12.743 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 21; `ORC-IWPBLUHEGM.ac62af` |  |
| Lattice b | 12.759 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 3; `ORC-JVYHDT2MNW.10c87a` |  |
| Lattice b | 13.498 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 81; `ORC-M7NE6KACJ7.a7423e` |  |
| Lattice b | 12.704 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 27; `ORC-Q45X3NL2CN.d06c37` |  |
| Lattice b | 13.1 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 87; `ORC-RKXU6PZ255.b2db66` |  |
| Lattice b | 13.896 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 39; `ORC-RVBFHFR3QO.3e44c0` |  |
| Lattice b | 13.251 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 51; `ORC-TCG7GY26NL.739d9d` |  |
| Lattice b | 12.57 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 33; `ORC-WXECUPJI47.a6593f` |  |
| Lattice b | 13.913 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 57; `ORC-XLJEE55OMK.1e3e15` |  |
| Lattice b | 12.797 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 99; `ORC-YVTBZ2X5M2.1a607f` |  |
| Lattice b | 6.443 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 76; `ORC-7CYERIUUPK.db44c1` |  |
| Lattice b | 6.034 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 94; `ORC-BMJKACA7I6.bdfacb` |  |
| Lattice b | 6.634 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 40; `ORC-CNSTBXVDTF.3e4f66` |  |
| Lattice b | 6.036 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 88; `ORC-EJIQJC5XLO.0d8d58` |  |
| Lattice b | 5.672 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 34; `ORC-GJVSMDXQQ5.6b68d4` |  |
| Lattice b | 6.603 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 58; `ORC-GLYNXLA5DV.4fc909` |  |
| Lattice b | 5.866 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 100; `ORC-HWCZALS4V4.96b2dc` |  |
| Lattice b | 6.152 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 52; `ORC-JGOBK2AQMZ.736354` |  |
| Lattice b | 6.237 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 70; `ORC-JUKFSGWMLV.d91815` |  |
| Lattice b | 5.773 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 28; `ORC-KVL6QYMWOH.b5e351` |  |
| Lattice b | 6.573 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 64; `ORC-NUJZIGLPV6.3d898d` |  |
| Lattice b | 5.607 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 16; `ORC-NWCIBZP2HJ.ea287e` |  |
| Lattice b | 6.513 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 46; `ORC-SYDEPRPF4R.c51977` |  |
| Lattice b | 6.828 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 106; `ORC-TMB663OH6T.fc1569` |  |
| Lattice b | 6.304 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 82; `ORC-TMY7H447DA.e73a04` |  |
| Lattice b | 5.747 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 10; `ORC-UFNULSZKY6.80c2bb` |  |
| Lattice b | 5.808 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 4; `ORC-UTP2M5VBQW.e2ff4d` |  |
| Lattice b | 5.8 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 22; `ORC-YINITXFFX5.2085f6` |  |
| Lattice b | 10.132 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 35; `ORC-3YKKJZN5EH.ca9cd8` |  |
| Lattice b | 11.072 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 71; `ORC-5TZCNKKN67.096aca` |  |
| Lattice b | 10.259 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 23; `ORC-66YG6HVRMD.34a8c1` |  |
| Lattice b | 10.77 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 89; `ORC-7QL4BQLSNJ.2c6c8a` |  |
| Lattice b | 10.9 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 53; `ORC-7TDS5XROTA.621064` |  |
| Lattice b | 10.467 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 101; `ORC-BNMDK2IU4F.da5f69` |  |
| Lattice b | 11.738 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 59; `ORC-CHO5GT723L.f3e03b` |  |
| Lattice b | 12.371 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 107; `ORC-G3LYGSB3K5.9c63f9` |  |
| Lattice b | 10.742 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 95; `ORC-HRD7LW6MZ5.0cb858` |  |
| Lattice b | 11.882 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 41; `ORC-MPPXQEZLNZ.a7ba94` |  |
| Lattice b | 10.038 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 17; `ORC-NI4XRITDZN.b10809` |  |
| Lattice b | 11.196 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 83; `ORC-O625JQPTHA.737ebb` |  |
| Lattice b | 10.21 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 11; `ORC-Q33TUVRSK6.4355f3` |  |
| Lattice b | 11.766 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 65; `ORC-RI5Q6JTNF4.657afc` |  |
| Lattice b | 11.563 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 47; `ORC-TX7Y6O6WE6.c6822e` |  |
| Lattice b | 10.286 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 5; `ORC-UHHE67QMAO.3ddb5a` |  |
| Lattice b | 10.236 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 29; `ORC-WBKT5FUNW4.81d79c` |  |
| Lattice b | 11.481 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 77; `ORC-XFSQGC6VHJ.aa9fb5` |  |
| Lattice b | 13.081 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 72; `ORC-3NOQFVQK6S.feb333` |  |
| Lattice b | 12.016 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 36; `ORC-3OCL3C2HPY.6824e2` |  |
| Lattice b | 12.247 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 24; `ORC-3TKZG4AEBO.55e82f` |  |
| Lattice b | 13.678 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 78; `ORC-4I7UZFKQGU.f2d744` |  |
| Lattice b | 12.262 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 6; `ORC-ALCULCR2OB.5055a5` |  |
| Lattice b | 14.626 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 42; `ORC-B4O6ESQ6T3.2f0c38` |  |
| Lattice b | 15.798 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 108; `ORC-BEZ4G5U73V.a10316` |  |
| Lattice b | 12.477 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 102; `ORC-HCTDCV7DYT.045c78` |  |
| Lattice b | 13.006 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 54; `ORC-JBT27O6J5I.39da50` |  |
| Lattice b | 14.524 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 66; `ORC-KS5YYVMOJR.1e2b00` |  |
| Lattice b | 14.158 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 48; `ORC-LLC6CSYBUU.0b06a2` |  |
| Lattice b | 12.889 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 90; `ORC-NRRRCL4U4K.f87951` |  |
| Lattice b | 14.267 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 60; `ORC-PJVWXD372S.770729` |  |
| Lattice b | 12.144 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 12; `ORC-RHYATUMP6D.3a2c75` |  |
| Lattice b | 12.885 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 96; `ORC-X3EYSTGGX4.2a2b95` |  |
| Lattice b | 12.209 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 30; `ORC-XB3JZZIKLG.c8edd4` |  |
| Lattice b | 13.519 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 84; `ORC-XPFOHYCZHU.f8777a` |  |
| Lattice b | 11.867 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 18; `ORC-ZT3LO3GAT3.3be6bc` |  |
| Lattice b | 1.098 Å | 298.15 | (S); _alloy: S 1_ | experimental | [2] Chen 2022; _cites King 1981_ | Table I, p. 2, row 9; `ORC-ZTVLIRKTRW.6d9d4e` |  |
| Lattice b | 1.2866 Å | 298.15 | (αS); _alloy: S 1_ | experimental | [3] Shi 2019; _cites King 1981_ [doi](https://doi.org/10.1007/bf02868307) | Table 2, p. 3, row 2; `ORC-BIN43XJXNE.1e1a95` |  |
| Lattice b | 1.098 Å | 298.15 | (βS); _alloy: S 1_ | experimental | [3] Shi 2019; _cites Reid 2006_ [doi](https://doi.org/10.1016/j.physb.2005.11.118) | Table 2, p. 3, row 3; `ORC-GDS6FHXYWZ.0f4e4c` |  |
| Lattice b | 7.641 Å | 298.15 | S.mP28 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 110; `ORC-LVLNV6DMKG.14f1d1` |  |
| Lattice b | 13.025 Å | 298.15 | S.mP32 | experimental | [1] Hu 2010; _cites Watanabe 1974_ [doi](https://doi.org/10.1107/s0567740874004961) | Table A.2, p. 6, row 111; `ORC-Y3GCF5BRAX.d3dffe` |  |
| Lattice b | 5.998 Å | 298.15 | S.mP56 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 112; `ORC-XRXXY5D2V5.91b490` |  |
| Lattice b | 10.96 Å | 298.15 | S.mP64 | experimental | [1] Hu 2010; _cites Sands 1965_ [doi](https://doi.org/10.1021/ja01084a052) | Table A.2, p. 6, row 113; `ORC-EJOJ72THKP.12266b` |  |
| Lattice b | 12.866 Å | 298.15 | S.oF128 | experimental | [1] Hu 2010; _cites Rettig 1987_ [doi](https://doi.org/10.1107/s0108270187088152) | Table A.2, p. 6, row 114; `ORC-ZGICHP5CWH.f72864` |  |
| Lattice c | 5.358 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 61; `ORC-4CHG6FWC7A.bc3523` |  |
| Lattice c | 4.901 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 73; `ORC-4FPM7ABB7B.3b3875` |  |
| Lattice c | 4.334 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 85; `ORC-6XAXTO4WMV.4fafd4` |  |
| Lattice c | 4.292 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 91; `ORC-6YNVYTHWHA.3ac1c4` |  |
| Lattice c | 6.24 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 103; `ORC-7BNKZCIDTJ.a36894` |  |
| Lattice c | 4.009 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 19; `ORC-7FLHF4HZL2.e3770e` |  |
| Lattice c | 4.603 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 67; `ORC-AOPHJM6TGH.73af44` |  |
| Lattice c | 5.526 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 37; `ORC-CCSCKGI7J6.ddc97a` |  |
| Lattice c | 4.638 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 79; `ORC-ELBDJHF7K3.a113d6` |  |
| Lattice c | 3.961 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 7; `ORC-JWJLPGWOPV.676b6e` |  |
| Lattice c | 3.762 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 13; `ORC-MQTEBTLL45.253407` |  |
| Lattice c | 4.045 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 97; `ORC-NDSCB7ESOM.63838d` |  |
| Lattice c | 4.021 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 1; `ORC-S4S2UJGQGT.c9c2c2` |  |
| Lattice c | 3.872 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 31; `ORC-U6PKVDT2VL.7fa6c0` |  |
| Lattice c | 5.432 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 55; `ORC-VPZRHEH4U2.9a4ff8` |  |
| Lattice c | 5.191 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 43; `ORC-VV5XZ7BF2F.9130dd` |  |
| Lattice c | 3.992 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 25; `ORC-ZSTAMBS2K6.be90f1` |  |
| Lattice c | 4.411 Å | 0 | S.hR6 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 49; `ORC-ZV4KXCDTKC.5db9d9` |  |
| Lattice c | 9.506 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 50; `ORC-4KUITUT3PN.8cd9b3` |  |
| Lattice c | 9.345 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 86; `ORC-4YCNPGJWXE.2ef182` |  |
| Lattice c | 8.413 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 14; `ORC-762C6UZSIK.a0a4f0` |  |
| Lattice c | 12.678 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 104; `ORC-7C4MGHI47Q.e80876` |  |
| Lattice c | 8.93 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 2; `ORC-AUY7PCSW3I.2b0821` |  |
| Lattice c | 9.673 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 68; `ORC-BJAGUKAQAR.7b9c31` |  |
| Lattice c | 10.578 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 56; `ORC-FLIWUWPM6Q.f68266` |  |
| Lattice c | 8.863 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 26; `ORC-GS7YWPH4LZ.81f0cc` |  |
| Lattice c | 8.71 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 32; `ORC-HOZKFJH5NT.caf12b` |  |
| Lattice c | 10.483 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 62; `ORC-IJTZZQA4ZW.491a74` |  |
| Lattice c | 10.231 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 44; `ORC-JQV52CFIIU.c71529` |  |
| Lattice c | 8.881 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 20; `ORC-KKW244ZLTL.4b6c92` |  |
| Lattice c | 10.481 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 38; `ORC-KPWZPYB3XV.ca7b3e` |  |
| Lattice c | 9.363 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 92; `ORC-KS7D7EL224.213a6b` |  |
| Lattice c | 8.842 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 8; `ORC-L2ROAX7A4E.fde804` |  |
| Lattice c | 9.891 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 80; `ORC-PLWFQGKCY2.af7881` |  |
| Lattice c | 9.089 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 98; `ORC-RMMMI6CGVJ.9984a2` |  |
| Lattice c | 10.174 Å | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 74; `ORC-VIDPR6PC4D.603527` |  |
| Lattice c | 10.684 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 63; `ORC-3JCKDAA76T.2377f0` |  |
| Lattice c | 8.527 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 9; `ORC-4WP5RFCIKP.df6ef1` |  |
| Lattice c | 8.184 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 15; `ORC-6WWVPGSBR6.b204ca` |  |
| Lattice c | 9.553 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 69; `ORC-BKP4MDZSFS.67f918` |  |
| Lattice c | 9.302 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 93; `ORC-BUBHJNCIL6.370afa` |  |
| Lattice c | 10.134 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 75; `ORC-G5IGGMUYOC.da795e` |  |
| Lattice c | 10.502 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 45; `ORC-GQ3BYYOUID.e8270a` |  |
| Lattice c | 13.321 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 105; `ORC-GQ64NH2FKP.799fad` |  |
| Lattice c | 8.637 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 21; `ORC-IWPBLUHEGM.6eef2e` |  |
| Lattice c | 8.654 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 3; `ORC-JVYHDT2MNW.74d73f` |  |
| Lattice c | 9.752 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 81; `ORC-M7NE6KACJ7.42948d` |  |
| Lattice c | 8.584 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 27; `ORC-Q45X3NL2CN.779609` |  |
| Lattice c | 9.384 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 87; `ORC-RKXU6PZ255.206f82` |  |
| Lattice c | 10.894 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 39; `ORC-RVBFHFR3QO.54f835` |  |
| Lattice c | 9.374 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 51; `ORC-TCG7GY26NL.679dea` |  |
| Lattice c | 8.375 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 33; `ORC-WXECUPJI47.460816` |  |
| Lattice c | 10.835 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 57; `ORC-XLJEE55OMK.246527` |  |
| Lattice c | 8.816 Å | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 99; `ORC-YVTBZ2X5M2.0a5c2a` |  |
| Lattice c | 22.412 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 76; `ORC-7CYERIUUPK.08d648` |  |
| Lattice c | 20.973 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 94; `ORC-BMJKACA7I6.7d2fee` |  |
| Lattice c | 22.955 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 40; `ORC-CNSTBXVDTF.94a0ba` |  |
| Lattice c | 21.006 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 88; `ORC-EJIQJC5XLO.d9bd91` |  |
| Lattice c | 19.842 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 34; `ORC-GJVSMDXQQ5.565a94` |  |
| Lattice c | 22.83 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 58; `ORC-GLYNXLA5DV.391cdd` |  |
| Lattice c | 20.46 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 100; `ORC-HWCZALS4V4.aebb9a` |  |
| Lattice c | 21.356 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 52; `ORC-JGOBK2AQMZ.94d7de` |  |
| Lattice c | 21.69 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 70; `ORC-JUKFSGWMLV.7671ab` |  |
| Lattice c | 20.147 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 28; `ORC-KVL6QYMWOH.1fa522` |  |
| Lattice c | 22.701 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 64; `ORC-NUJZIGLPV6.882aa6` |  |
| Lattice c | 19.63 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 16; `ORC-NWCIBZP2HJ.ffa93b` |  |
| Lattice c | 22.484 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 46; `ORC-SYDEPRPF4R.9b8371` |  |
| Lattice c | 24.066 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 106; `ORC-TMB663OH6T.bd228b` |  |
| Lattice c | 21.768 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 82; `ORC-TMY7H447DA.0d6146` |  |
| Lattice c | 20.033 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 10; `ORC-UFNULSZKY6.b4743e` |  |
| Lattice c | 20.243 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 4; `ORC-UTP2M5VBQW.215e49` |  |
| Lattice c | 20.229 Å | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 22; `ORC-YINITXFFX5.adaff2` |  |
| Lattice c | 10.008 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 35; `ORC-3YKKJZN5EH.c85d78` |  |
| Lattice c | 11.122 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 71; `ORC-5TZCNKKN67.d0a63a` |  |
| Lattice c | 10.259 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 23; `ORC-66YG6HVRMD.36b936` |  |
| Lattice c | 10.775 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 89; `ORC-7QL4BQLSNJ.9325b0` |  |
| Lattice c | 10.935 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 53; `ORC-7TDS5XROTA.0c72cf` |  |
| Lattice c | 10.424 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 101; `ORC-BNMDK2IU4F.f8603e` |  |
| Lattice c | 11.98 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 59; `ORC-CHO5GT723L.9b4a5a` |  |
| Lattice c | 12.961 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 107; `ORC-G3LYGSB3K5.15683b` |  |
| Lattice c | 10.796 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 95; `ORC-HRD7LW6MZ5.082802` |  |
| Lattice c | 12.118 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 41; `ORC-MPPXQEZLNZ.dfb8ff` |  |
| Lattice c | 9.813 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 17; `ORC-NI4XRITDZN.850fb9` |  |
| Lattice c | 11.224 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 83; `ORC-O625JQPTHA.3739ca` |  |
| Lattice c | 10.146 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 11; `ORC-Q33TUVRSK6.9ef91e` |  |
| Lattice c | 11.984 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 65; `ORC-RI5Q6JTNF4.951985` |  |
| Lattice c | 11.753 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 47; `ORC-TX7Y6O6WE6.ac07ff` |  |
| Lattice c | 10.268 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 5; `ORC-UHHE67QMAO.b02670` |  |
| Lattice c | 10.201 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 29; `ORC-WBKT5FUNW4.f9580e` |  |
| Lattice c | 11.627 Å | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 77; `ORC-XFSQGC6VHJ.ab7cd8` |  |
| Lattice c | 25.184 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 72; `ORC-3NOQFVQK6S.9a0ffa` |  |
| Lattice c | 23.229 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 36; `ORC-3OCL3C2HPY.7e344a` |  |
| Lattice c | 23.523 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 24; `ORC-3TKZG4AEBO.4030ae` |  |
| Lattice c | 25.443 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 78; `ORC-4I7UZFKQGU.590c2a` |  |
| Lattice c | 23.55 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 6; `ORC-ALCULCR2OB.2c0bb8` |  |
| Lattice c | 26.1 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 42; `ORC-B4O6ESQ6T3.adb28c` |  |
| Lattice c | 27.702 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 108; `ORC-BEZ4G5U73V.56bf50` |  |
| Lattice c | 23.696 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 102; `ORC-HCTDCV7DYT.c75e59` |  |
| Lattice c | 24.809 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 54; `ORC-JBT27O6J5I.35b187` |  |
| Lattice c | 25.846 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 66; `ORC-KS5YYVMOJR.7e4976` |  |
| Lattice c | 25.688 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 48; `ORC-LLC6CSYBUU.ef927c` |  |
| Lattice c | 24.332 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 90; `ORC-NRRRCL4U4K.f781e5` |  |
| Lattice c | 26.115 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 60; `ORC-PJVWXD372S.d1d710` |  |
| Lattice c | 23.386 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 12; `ORC-RHYATUMP6D.ff49d8` |  |
| Lattice c | 24.27 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 96; `ORC-X3EYSTGGX4.4325a3` |  |
| Lattice c | 23.433 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 30; `ORC-XB3JZZIKLG.8d5d80` |  |
| Lattice c | 25.079 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 84; `ORC-XPFOHYCZHU.1ba716` |  |
| Lattice c | 23.141 Å | 0 | S.oF128 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 18; `ORC-ZT3LO3GAT3.c9b40e` |  |
| Lattice c | 1.104 Å | 298.15 | (S); _alloy: S 1_ | experimental | [2] Chen 2022; _cites King 1981_ | Table I, p. 2, row 9; `ORC-ZTVLIRKTRW.29643f` |  |
| Lattice c | 2.4486 Å | 298.15 | (αS); _alloy: S 1_ | experimental | [3] Shi 2019; _cites King 1981_ [doi](https://doi.org/10.1007/bf02868307) | Table 2, p. 3, row 2; `ORC-BIN43XJXNE.2abb9c` |  |
| Lattice c | 1.1104 Å | 298.15 | (βS); _alloy: S 1_ | experimental | [3] Shi 2019; _cites Reid 2006_ [doi](https://doi.org/10.1016/j.physb.2005.11.118) | Table 2, p. 3, row 3; `ORC-GDS6FHXYWZ.ddb794` |  |
| Lattice c | 4.27 Å | 298.15 | S.hR6 | experimental | [1] Hu 2010; _cites Donnay 1955_ [doi](https://doi.org/10.1107/s0365110x55000807) | Table A.2, p. 6, row 109; `ORC-IZCGY7NU7P.e89e13` |  |
| Lattice c | 9.409 Å | 298.15 | S.mP28 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 110; `ORC-LVLNV6DMKG.858e01` |  |
| Lattice c | 9.356 Å | 298.15 | S.mP32 | experimental | [1] Hu 2010; _cites Watanabe 1974_ [doi](https://doi.org/10.1107/s0567740874004961) | Table A.2, p. 6, row 111; `ORC-Y3GCF5BRAX.2fbaec` |  |
| Lattice c | 20.951 Å | 298.15 | S.mP56 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 112; `ORC-XRXXY5D2V5.eccb6a` |  |
| Lattice c | 10.9 Å | 298.15 | S.mP64 | experimental | [1] Hu 2010; _cites Sands 1965_ [doi](https://doi.org/10.1021/ja01084a052) | Table A.2, p. 6, row 113; `ORC-EJOJ72THKP.b2d5b0` |  |
| Lattice c | 24.486 Å | 298.15 | S.oF128 | experimental | [1] Hu 2010; _cites Rettig 1987_ [doi](https://doi.org/10.1107/s0108270187088152) | Table A.2, p. 6, row 114; `ORC-ZGICHP5CWH.63acfa` |  |
| lattice beta | 101.8 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 50; `ORC-4KUITUT3PN.79dcd4` |  |
| lattice beta | 101.3 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 86; `ORC-4YCNPGJWXE.fc2a49` |  |
| lattice beta | 104.1 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 14; `ORC-762C6UZSIK.89decd` |  |
| lattice beta | 90 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 104; `ORC-7C4MGHI47Q.45baf9` |  |
| lattice beta | 102.7 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 2; `ORC-AUY7PCSW3I.a59f3a` |  |
| lattice beta | 101.4 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 68; `ORC-BJAGUKAQAR.21aa7d` |  |
| lattice beta | 97.7 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 56; `ORC-FLIWUWPM6Q.6f9515` |  |
| lattice beta | 102.8 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 26; `ORC-GS7YWPH4LZ.dd661a` |  |
| lattice beta | 103.3 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 32; `ORC-HOZKFJH5NT.1ce383` |  |
| lattice beta | 98.3 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 62; `ORC-IJTZZQA4ZW.edee95` |  |
| lattice beta | 98.5 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 38; `ORC-KPWZPYB3XV.af6037` |  |
| lattice beta | 102.9 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 8; `ORC-L2ROAX7A4E.c27b1d` |  |
| lattice beta | 99.7 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 80; `ORC-PLWFQGKCY2.552744` |  |
| lattice beta | 102.1 ° | 0 | S.mP28 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 98; `ORC-RMMMI6CGVJ.c9db0f` |  |
| lattice beta | 126.6 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 63; `ORC-3JCKDAA76T.6e382f` |  |
| lattice beta | 123.7 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 9; `ORC-4WP5RFCIKP.c61c85` |  |
| lattice beta | 123.1 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 15; `ORC-6WWVPGSBR6.b14e50` |  |
| lattice beta | 124.8 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 69; `ORC-BKP4MDZSFS.b9a35c` |  |
| lattice beta | 124.6 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 93; `ORC-BUBHJNCIL6.90d3e3` |  |
| lattice beta | 126.2 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 75; `ORC-G5IGGMUYOC.df2c09` |  |
| lattice beta | 126.4 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 45; `ORC-GQ3BYYOUID.e9c776` |  |
| lattice beta | 129.7 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 105; `ORC-GQ64NH2FKP.3685d0` |  |
| lattice beta | 123.9 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 21; `ORC-IWPBLUHEGM.40ba3a` |  |
| lattice beta | 126.1 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 81; `ORC-M7NE6KACJ7.c7e21b` |  |
| lattice beta | 124.9 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 87; `ORC-RKXU6PZ255.31d2fe` |  |
| lattice beta | 126.8 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 39; `ORC-RVBFHFR3QO.f78b72` |  |
| lattice beta | 123.6 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 33; `ORC-WXECUPJI47.969b4f` |  |
| lattice beta | 127.1 ° | 0 | S.mP32 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 57; `ORC-XLJEE55OMK.022c2f` |  |
| lattice beta | 134 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 76; `ORC-7CYERIUUPK.fc07eb` |  |
| lattice beta | 134.4 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 94; `ORC-BMJKACA7I6.5b2e7e` |  |
| lattice beta | 133.5 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 40; `ORC-CNSTBXVDTF.6a0699` |  |
| lattice beta | 134.7 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 34; `ORC-GJVSMDXQQ5.8d4ae7` |  |
| lattice beta | 133.4 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 58; `ORC-GLYNXLA5DV.edc89c` |  |
| lattice beta | 134.5 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 100; `ORC-HWCZALS4V4.6dfb3e` |  |
| lattice beta | 134.1 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 52; `ORC-JGOBK2AQMZ.8aca09` |  |
| lattice beta | 134.8 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 16; `ORC-NWCIBZP2HJ.a06501` |  |
| lattice beta | 133.6 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 46; `ORC-SYDEPRPF4R.80829c` |  |
| lattice beta | 133.2 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 82; `ORC-TMY7H447DA.1a9466` |  |
| lattice beta | 134.6 ° | 0 | S.mP56 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 10; `ORC-UFNULSZKY6.d1a84a` |  |
| lattice beta | 94 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 35; `ORC-3YKKJZN5EH.d07546` |  |
| lattice beta | 96 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 71; `ORC-5TZCNKKN67.48e2d6` |  |
| lattice beta | 94.9 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 23; `ORC-66YG6HVRMD.e357f5` |  |
| lattice beta | 95.7 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 89; `ORC-7QL4BQLSNJ.2b48b5` |  |
| lattice beta | 95.8 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 53; `ORC-7TDS5XROTA.44be08` |  |
| lattice beta | 94.6 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 101; `ORC-BNMDK2IU4F.09401f` |  |
| lattice beta | 98.3 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 59; `ORC-CHO5GT723L.999f2b` |  |
| lattice beta | 100.7 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 107; `ORC-G3LYGSB3K5.3ea7c9` |  |
| lattice beta | 98.7 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 41; `ORC-MPPXQEZLNZ.f720e5` |  |
| lattice beta | 93.3 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 17; `ORC-NI4XRITDZN.3854a0` |  |
| lattice beta | 96.5 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 83; `ORC-O625JQPTHA.7b8511` |  |
| lattice beta | 94.3 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 11; `ORC-Q33TUVRSK6.367caf` |  |
| lattice beta | 98.1 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 65; `ORC-RI5Q6JTNF4.1382ae` |  |
| lattice beta | 97.9 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 47; `ORC-TX7Y6O6WE6.5bfec5` |  |
| lattice beta | 94.8 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 5; `ORC-UHHE67QMAO.6dae98` |  |
| lattice beta | 97.3 ° | 0 | S.mP64 | DFT | [1] Hu 2010 | Table A.2, p. 6, row 77; `ORC-XFSQGC6VHJ.7321c5` |  |
| lattice beta | 102.1 ° | 298.15 | S.mP28 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 110; `ORC-LVLNV6DMKG.0f33ce` |  |
| lattice beta | 125 ° | 298.15 | S.mP32 | experimental | [1] Hu 2010; _cites Watanabe 1974_ [doi](https://doi.org/10.1107/s0567740874004961) | Table A.2, p. 6, row 111; `ORC-Y3GCF5BRAX.a4cb98` |  |
| lattice beta | 133.9 ° | 298.15 | S.mP56 | experimental | [1] Hu 2010; _cites Steudel 1980_ [doi](https://doi.org/10.1515/znb-1980-1111) | Table A.2, p. 6, row 112; `ORC-XRXXY5D2V5.4ab519` |  |
| lattice beta | 96.7 ° | 298.15 | S.mP64 | experimental | [1] Hu 2010; _cites Sands 1965_ [doi](https://doi.org/10.1021/ja01084a052) | Table A.2, p. 6, row 113; `ORC-EJOJ72THKP.ae0c71` |  |
| volume; _printed: Volume_ | 25.76 Å3/atom |  | α-S | experimental | [4] Guan 2017; _cites Rettig 1987_ [doi](https://doi.org/10.1107/s0108270187088152) | Table 1, p. 5, row 1; `ORC-3B6MHFIE2Q.7f24b5` |  |
| volume; _printed: Volume_ | 23.51 Å3/atom | 0 | α-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 3; `ORC-NAKCCBREZE.5b0b54` |  |
| volume; _printed: Volume_ | 27.29 Å3/atom | 0 | α-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 2; `ORC-OYFHJKS6LN.c42d77` |  |
| volume; _printed: Volume_ | 26.86 Å3/atom | 0 | δ-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 8; `ORC-DTDFZ2HPTU.e41dcd` |  |
| volume; _printed: Volume_ | 22.2 Å3/atom | 0 | δ-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 9; `ORC-SU723RRSI2.d816b3` |  |

### Other property (5)

Table: Other property, S system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| bulk modulus; _printed: B0_ | 11.096 GPa (range 7.692 to 14.5) |  | α-S | experimental | [4] Guan 2017; _cites Rettig 1987_ [doi](https://doi.org/10.1107/s0108270187088152) | Table 1, p. 5, row 1; `ORC-3B6MHFIE2Q.c81365` |  |
| bulk modulus; _printed: B0_ | 12.242 GPa | 0 | α-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 3; `ORC-NAKCCBREZE.187cd0` |  |
| bulk modulus; _printed: B0_ | 5.804 GPa | 0 | α-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 2; `ORC-OYFHJKS6LN.517ed7` |  |
| bulk modulus; _printed: B0_ | 7.252 GPa | 0 | δ-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 8; `ORC-DTDFZ2HPTU.1944e1` |  |
| bulk modulus; _printed: B0_ | 9.349 GPa | 0 | δ-S | DFT | [4] Guan 2017 | Table 1, p. 5, row 9; `ORC-SU723RRSI2.ca9956` |  |

## Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

1. 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). [doi:10.1016/j.calphad.2010.07.002](https://doi.org/10.1016/j.calphad.2010.07.002)
2. 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). [doi:10.1007/s11664-022-09474-1](https://doi.org/10.1007/s11664-022-09474-1)
3. 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). [doi:10.1007/s11669-019-00733-z](https://doi.org/10.1007/s11669-019-00733-z)
4. 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). [doi:10.1016/j.jallcom.2016.10.037](https://doi.org/10.1016/j.jallcom.2016.10.037)

## Please cite

- 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
- 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

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); B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file; A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0).

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.

```bibtex
@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}
```

---

Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).