HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=12147",
"results": [
{
"id": "mp-608468",
"created_at": "2022-09-04T14:46:12.494463Z",
"structure_string": "Zn12 S12\n1.0\n3.851860 -0.011967 37.587618\n1.910581 3.344644 37.587618\n-0.020692 -0.011967 37.784460\nZn S\n12 12\ndirect\n0.083354 0.083354 0.083354 Zn\n0.527805 0.527805 0.527805 Zn\n0.166686 0.166686 0.166686 Zn\n0.388898 0.388898 0.388898 Zn\n0.583359 0.583359 0.583359 Zn\n0.777807 0.777807 0.777807 Zn\n0.277813 0.277813 0.277813 Zn\n0.000022 0.000022 0.000022 Zn\n0.888890 0.888890 0.888890 Zn\n0.638913 0.638913 0.638913 Zn\n0.472231 0.472231 0.472231 Zn\n0.694477 0.694477 0.694477 Zn\n0.298606 0.298606 0.298606 S\n0.798590 0.798590 0.798590 S\n0.548576 0.548576 0.548576 S\n0.409699 0.409699 0.409699 S\n0.659689 0.659689 0.659689 S\n0.604134 0.604134 0.604134 S\n0.020825 0.020825 0.020825 S\n0.493018 0.493018 0.493018 S\n0.909711 0.909711 0.909711 S\n0.104148 0.104148 0.104148 S\n0.187492 0.187492 0.187492 S\n0.715259 0.715259 0.715259 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.954793151770918,
"density_atomic": 0.048867023093089275,
"volume": 491.1287506562694,
"volume_molar": 12.323526948895822,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.02853934,
"energy_per_atom": -3.7095224725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.99253934,
"band_gap": 1.9701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.808000Z",
"spacegroup": 160
},
{
"id": "mp-554820",
"created_at": "2022-09-04T14:44:14.888713Z",
"structure_string": "Zn28 S28\n1.0\n1.926561 -3.336901 0.000000\n1.926561 3.336901 0.000000\n0.000000 0.000000 88.129658\nZn S\n28 28\ndirect\n0.000000 0.000000 0.071431 Zn\n0.333333 0.666667 0.321431 Zn\n0.333333 0.666667 0.214291 Zn\n0.666667 0.333333 0.142861 Zn\n0.666667 0.333333 0.357143 Zn\n0.000000 0.000000 0.392861 Zn\n0.666667 0.333333 0.464291 Zn\n0.000000 0.000000 0.821428 Zn\n0.333333 0.666667 0.642860 Zn\n0.666667 0.333333 0.571431 Zn\n0.666667 0.333333 0.785715 Zn\n0.333333 0.666667 0.535714 Zn\n0.666667 0.333333 0.857147 Zn\n0.333333 0.666667 0.892860 Zn\n0.000000 0.000000 0.285714 Zn\n0.000000 0.000000 0.607143 Zn\n0.666667 0.333333 0.678573 Zn\n0.000000 0.000000 0.714291 Zn\n0.333333 0.666667 0.107143 Zn\n0.000000 0.000000 0.928573 Zn\n0.666667 0.333333 0.035719 Zn\n0.000000 0.000000 0.178573 Zn\n0.333333 0.666667 0.000000 Zn\n0.000000 0.000000 0.500003 Zn\n0.666667 0.333333 0.964291 Zn\n0.333333 0.666667 0.428573 Zn\n0.666667 0.333333 0.250003 Zn\n0.333333 0.666667 0.750003 Zn\n0.000000 0.000000 0.205357 S\n0.333333 0.666667 0.348210 S\n0.666667 0.333333 0.812483 S\n0.666667 0.333333 0.991055 S\n0.333333 0.666667 0.455357 S\n0.333333 0.666667 0.026800 S\n0.000000 0.000000 0.633927 S\n0.000000 0.000000 0.848223 S\n0.333333 0.666667 0.919640 S\n0.000000 0.000000 0.419640 S\n0.000000 0.000000 0.098208 S\n0.333333 0.666667 0.133927 S\n0.000000 0.000000 0.312497 S\n0.666667 0.333333 0.883925 S\n0.000000 0.000000 0.526787 S\n0.666667 0.333333 0.383927 S\n0.333333 0.666667 0.669639 S\n0.333333 0.666667 0.776785 S\n0.666667 0.333333 0.598208 S\n0.333333 0.666667 0.241070 S\n0.000000 0.000000 0.741069 S\n0.000000 0.000000 0.955357 S\n0.666667 0.333333 0.705356 S\n0.666667 0.333333 0.276787 S\n0.666667 0.333333 0.062496 S\n0.666667 0.333333 0.491070 S\n0.333333 0.666667 0.562497 S\n0.666667 0.333333 0.169640 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9996109636420734,
"density_atomic": 0.04942081009626257,
"volume": 1133.1259016378401,
"volume_molar": 12.185435140116049,
"formula_full": "Zn28 S28",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -210.59651316,
"energy_per_atom": -3.7606520207142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.51251316,
"band_gap": 2.0195,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.23e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.544000Z",
"spacegroup": 156
},
{
"id": "mp-554253",
"created_at": "2022-09-04T14:40:39.826745Z",
"structure_string": "Zn26 S26\n1.0\n1.926505 -3.336805 0.000000\n1.926505 3.336805 0.000000\n0.000000 0.000000 81.866875\nZn S\n26 26\ndirect\n0.333333 0.666667 0.153826 Zn\n0.000000 0.000000 0.115387 Zn\n0.666667 0.333333 0.653836 Zn\n0.000000 0.000000 0.230782 Zn\n0.000000 0.000000 0.307702 Zn\n0.666667 0.333333 0.192319 Zn\n0.333333 0.666667 0.269224 Zn\n0.666667 0.333333 0.346166 Zn\n0.333333 0.666667 0.384621 Zn\n0.666667 0.333333 0.923088 Zn\n0.666667 0.333333 0.807692 Zn\n0.666667 0.333333 0.576918 Zn\n0.333333 0.666667 0.730785 Zn\n0.000000 0.000000 0.999990 Zn\n0.333333 0.666667 0.961520 Zn\n0.333333 0.666667 0.615385 Zn\n0.000000 0.000000 0.884623 Zn\n0.333333 0.666667 0.846171 Zn\n0.333333 0.666667 0.038480 Zn\n0.000000 0.000000 0.769236 Zn\n0.000000 0.000000 0.538479 Zn\n0.666667 0.333333 0.423097 Zn\n0.666667 0.333333 0.076924 Zn\n0.000000 0.000000 0.461519 Zn\n0.000000 0.000000 0.692314 Zn\n0.333333 0.666667 0.499990 Zn\n0.000000 0.000000 0.913471 S\n0.666667 0.333333 0.221170 S\n0.666667 0.333333 0.682680 S\n0.666667 0.333333 0.105771 S\n0.000000 0.000000 0.490348 S\n0.333333 0.666667 0.990348 S\n0.000000 0.000000 0.721145 S\n0.333333 0.666667 0.644241 S\n0.333333 0.666667 0.528861 S\n0.000000 0.000000 0.567303 S\n0.333333 0.666667 0.182682 S\n0.666667 0.333333 0.451913 S\n0.333333 0.666667 0.413493 S\n0.666667 0.333333 0.951913 S\n0.000000 0.000000 0.259592 S\n0.333333 0.666667 0.067306 S\n0.666667 0.333333 0.605748 S\n0.000000 0.000000 0.336534 S\n0.333333 0.666667 0.759639 S\n0.000000 0.000000 0.028861 S\n0.333333 0.666667 0.298092 S\n0.333333 0.666667 0.875009 S\n0.666667 0.333333 0.836534 S\n0.666667 0.333333 0.374987 S\n0.000000 0.000000 0.798069 S\n0.000000 0.000000 0.144216 S\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998269436435524,
"density_atomic": 0.04940423364372343,
"volume": 1052.541374793825,
"volume_molar": 12.18952368217756,
"formula_full": "Zn26 S26",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -195.53343951,
"energy_per_atom": -3.7602584521153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.45543951,
"band_gap": 2.0623,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.497000Z",
"spacegroup": 156
},
{
"id": "mp-556784",
"created_at": "2022-09-04T14:40:40.736903Z",
"structure_string": "Zn22 S22\n1.0\n1.926643 -3.337044 0.000000\n1.926643 3.337044 0.000000\n0.000000 0.000000 69.249302\nZn S\n22 22\ndirect\n0.000000 0.000000 0.363601 Zn\n0.000000 0.000000 0.636396 Zn\n0.333333 0.666667 0.863619 Zn\n0.666667 0.333333 0.318169 Zn\n0.666667 0.333333 0.954516 Zn\n0.666667 0.333333 0.045479 Zn\n0.333333 0.666667 0.545468 Zn\n0.333333 0.666667 0.272719 Zn\n0.333333 0.666667 0.136396 Zn\n0.000000 0.000000 0.909096 Zn\n0.666667 0.333333 0.727292 Zn\n0.666667 0.333333 0.590904 Zn\n0.666667 0.333333 0.181821 Zn\n0.333333 0.666667 0.681821 Zn\n0.000000 0.000000 0.090904 Zn\n0.333333 0.666667 0.409095 Zn\n0.000000 0.000000 0.772717 Zn\n0.666667 0.333333 0.454520 Zn\n0.333333 0.666667 0.999996 Zn\n0.000000 0.000000 0.227296 Zn\n0.666667 0.333333 0.818206 Zn\n0.000000 0.000000 0.499999 Zn\n0.666667 0.333333 0.761351 S\n0.333333 0.666667 0.897706 S\n0.333333 0.666667 0.306799 S\n0.666667 0.333333 0.079536 S\n0.000000 0.000000 0.534093 S\n0.666667 0.333333 0.852277 S\n0.666667 0.333333 0.488606 S\n0.000000 0.000000 0.943177 S\n0.000000 0.000000 0.261378 S\n0.000000 0.000000 0.125001 S\n0.333333 0.666667 0.170475 S\n0.000000 0.000000 0.670473 S\n0.000000 0.000000 0.397699 S\n0.666667 0.333333 0.352238 S\n0.333333 0.666667 0.579536 S\n0.666667 0.333333 0.215907 S\n0.666667 0.333333 0.988581 S\n0.333333 0.666667 0.443178 S\n0.333333 0.666667 0.715907 S\n0.333333 0.666667 0.034117 S\n0.000000 0.000000 0.806831 S\n0.666667 0.333333 0.625001 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9990053838595383,
"density_atomic": 0.049413327307635674,
"volume": 890.4480308736634,
"volume_molar": 12.187280412240968,
"formula_full": "Zn22 S22",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -165.46678020000002,
"energy_per_atom": -3.760608640909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.4007802,
"band_gap": 2.0502,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.531000Z",
"spacegroup": 156
},
{
"id": "mp-581476",
"created_at": "2022-09-04T14:40:43.865228Z",
"structure_string": "Zn12 S12\n1.0\n3.850447 -0.002541 37.632159\n1.918020 3.338735 37.632159\n-0.004394 -0.002541 37.828632\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.861114 0.861114 0.861114 Zn\n0.166669 0.166669 0.166669 Zn\n0.388889 0.388889 0.388889 Zn\n0.916679 0.916679 0.916679 Zn\n0.777783 0.777783 0.777783 Zn\n0.277787 0.277787 0.277787 Zn\n0.000004 0.000004 0.000004 Zn\n0.694459 0.694459 0.694459 Zn\n0.555552 0.555552 0.555552 Zn\n0.638890 0.638890 0.638890 Zn\n0.472221 0.472221 0.472221 Zn\n0.298609 0.298609 0.298609 S\n0.409716 0.409716 0.409716 S\n0.937498 0.937498 0.937498 S\n0.798606 0.798606 0.798606 S\n0.659700 0.659700 0.659700 S\n0.020848 0.020848 0.020848 S\n0.493047 0.493047 0.493047 S\n0.104164 0.104164 0.104164 S\n0.187496 0.187496 0.187496 S\n0.715275 0.715275 0.715275 S\n0.576396 0.576396 0.576396 S\n0.881922 0.881922 0.881922 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.986420486936295,
"density_atomic": 0.04925782323321981,
"volume": 487.2322491062544,
"volume_molar": 12.225754945538537,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.9974669,
"energy_per_atom": -3.749894454166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.9614669,
"band_gap": 2.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.523000Z",
"spacegroup": 160
},
{
"id": "mp-1245238",
"created_at": "2022-09-04T14:40:34.817934Z",
"structure_string": "Zn50 S50\n1.0\n14.123273 0.226211 0.286014\n0.240312 13.447042 0.232048\n0.257141 0.236890 12.754449\nZn S\n50 50\ndirect\n0.574024 0.010807 0.591294 Zn\n0.091946 0.522364 0.782509 Zn\n0.808831 0.247758 0.858386 Zn\n0.626645 0.423627 0.773711 Zn\n0.030240 0.118984 0.475263 Zn\n0.444072 0.085970 0.416198 Zn\n0.728888 0.596216 0.459353 Zn\n0.494178 0.787393 0.230549 Zn\n0.457818 0.297394 0.568598 Zn\n0.797590 0.069688 0.118469 Zn\n0.921131 0.389029 0.493375 Zn\n0.605758 0.931538 0.053943 Zn\n0.889275 0.518629 0.215266 Zn\n0.960219 0.079433 0.707603 Zn\n0.501884 0.689634 0.519771 Zn\n0.599872 0.609907 0.951855 Zn\n0.183223 0.942115 0.611706 Zn\n0.107427 0.846168 0.161799 Zn\n0.094945 0.111095 0.989470 Zn\n0.288320 0.617676 0.261442 Zn\n0.103764 0.371018 0.980076 Zn\n0.499015 0.160096 0.816696 Zn\n0.661342 0.363299 0.402502 Zn\n0.712641 0.997144 0.787575 Zn\n0.446121 0.885932 0.885537 Zn\n0.139160 0.696647 0.002127 Zn\n0.591039 0.782483 0.636778 Zn\n0.511017 0.530059 0.291236 Zn\n0.820357 0.139956 0.435674 Zn\n0.376033 0.378698 0.937637 Zn\n0.066859 0.006588 0.207744 Zn\n0.972610 0.871391 0.590743 Zn\n0.164488 0.314955 0.368497 Zn\n0.267425 0.304904 0.219362 Zn\n0.842583 0.369864 0.986203 Zn\n0.339881 0.857198 0.034078 Zn\n0.639844 0.937001 0.314966 Zn\n0.800091 0.458033 0.795609 Zn\n0.346356 0.903095 0.620097 Zn\n0.016844 0.254470 0.181934 Zn\n0.705358 0.573302 0.649054 Zn\n0.705321 0.749497 0.150435 Zn\n0.226298 0.225710 0.762650 Zn\n0.016293 0.652304 0.342197 Zn\n0.040869 0.346832 0.617205 Zn\n0.459072 0.623063 0.772024 Zn\n0.836835 0.864330 0.253735 Zn\n0.921559 0.659568 0.944032 Zn\n0.174571 0.564228 0.535238 Zn\n0.018163 0.750996 0.730697 Zn\n0.512745 0.956204 0.208132 S\n0.355874 0.221283 0.879320 S\n0.475991 0.202879 0.298846 S\n0.744400 0.237265 0.091191 S\n0.102947 0.348459 0.800224 S\n0.085994 0.961868 0.766072 S\n0.813664 0.620692 0.083144 S\n0.729208 0.513569 0.020211 S\n0.841362 0.081920 0.837458 S\n0.160390 0.646921 0.680998 S\n0.022763 0.784497 0.923497 S\n0.631532 0.673888 0.777754 S\n0.163815 0.239419 0.080227 S\n0.564112 0.742272 0.064452 S\n0.893851 0.544741 0.388911 S\n0.779052 0.030520 0.305407 S\n0.566599 0.000218 0.889623 S\n0.160765 0.535765 0.953802 S\n0.425016 0.547141 0.614665 S\n0.631097 0.256592 0.861913 S\n0.667976 0.512983 0.313391 S\n0.538474 0.442097 0.606375 S\n0.078136 0.176613 0.631367 S\n0.961108 0.406576 0.099118 S\n0.395755 0.368362 0.122708 S\n0.106113 0.871525 0.463575 S\n0.425527 0.679642 0.348222 S\n0.776621 0.290971 0.496471 S\n0.614871 0.268640 0.026702 S\n0.924794 0.572811 0.795731 S\n0.304531 0.533487 0.906984 S\n0.176708 0.054841 0.846629 S\n0.498944 0.328225 0.386498 S\n0.963110 0.109723 0.107483 S\n0.899177 0.026665 0.547168 S\n0.207128 0.378153 0.530899 S\n0.470469 0.937459 0.485638 S\n0.707181 0.774532 0.330261 S\n0.506915 0.488629 0.888003 S\n0.127889 0.009228 0.382670 S\n0.402571 0.516105 0.164326 S\n0.239530 0.741291 0.129066 S\n0.156419 0.564644 0.359545 S\n0.399293 0.790871 0.755080 S\n0.697118 0.912418 0.637187 S\n0.966928 0.759687 0.214539 S\n0.298190 0.264299 0.589600 S\n0.006358 0.261550 0.361693 S\n0.550631 0.168715 0.639988 S\n0.770795 0.907362 0.066541 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.344412000549962,
"density_atomic": 0.04132490681351991,
"volume": 2419.8481668997706,
"volume_molar": 14.572666278898392,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.11284097,
"energy_per_atom": -3.3011284097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.96284097,
"band_gap": 1.2894,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.121000Z",
"spacegroup": 1
},
{
"id": "mp-555280",
"created_at": "2022-09-04T14:41:07.551000Z",
"structure_string": "Zn6 S6\n1.0\n18.914083 -1.928628 0.000000\n18.914083 1.928628 0.000000\n18.717425 0.000000 3.334688\nZn S\n6 6\ndirect\n0.555567 0.555567 0.555567 Zn\n0.166681 0.166681 0.166681 Zn\n0.388938 0.388938 0.388938 Zn\n0.277802 0.277802 0.277802 Zn\n0.000016 0.000016 0.000016 Zn\n0.777807 0.777807 0.777807 Zn\n0.597231 0.597231 0.597231 S\n0.041684 0.041684 0.041684 S\n0.430560 0.430560 0.430560 S\n0.208285 0.208285 0.208285 S\n0.319395 0.319395 0.319395 S\n0.819431 0.819431 0.819431 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9918128859102064,
"density_atomic": 0.04932445389507054,
"volume": 243.2870321388246,
"volume_molar": 12.209239605188715,
"formula_full": "Zn6 S6",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -44.99129689,
"energy_per_atom": -3.7492747408333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.97329689,
"band_gap": 2.0347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.856000Z",
"spacegroup": 160
},
{
"id": "mp-556716",
"created_at": "2022-09-04T14:41:16.656036Z",
"structure_string": "Zn14 S14\n1.0\n1.926007 -3.335942 0.000000\n1.926007 3.335942 0.000000\n0.000000 0.000000 44.103156\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142864 Zn\n0.666667 0.333333 0.785735 Zn\n0.666667 0.333333 0.071433 Zn\n0.000000 0.000000 0.571438 Zn\n0.333333 0.666667 0.214286 Zn\n0.000000 0.000000 0.714304 Zn\n0.666667 0.333333 0.642867 Zn\n0.333333 0.666667 0.357162 Zn\n0.333333 0.666667 0.000020 Zn\n0.000000 0.000000 0.428566 Zn\n0.000000 0.000000 0.928568 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.499991 Zn\n0.333333 0.666667 0.857138 Zn\n0.000000 0.000000 0.982181 S\n0.000000 0.000000 0.196428 S\n0.666667 0.333333 0.339326 S\n0.666667 0.333333 0.696422 S\n0.000000 0.000000 0.767897 S\n0.333333 0.666667 0.910663 S\n0.333333 0.666667 0.267810 S\n0.666667 0.333333 0.553564 S\n0.333333 0.666667 0.410704 S\n0.333333 0.666667 0.053563 S\n0.000000 0.000000 0.482091 S\n0.000000 0.000000 0.624992 S\n0.666667 0.333333 0.839278 S\n0.666667 0.333333 0.124995 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998433753366495,
"density_atomic": 0.0494062640101553,
"volume": 566.7297570657172,
"volume_molar": 12.189022749751262,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.31438828,
"energy_per_atom": -3.761228152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.27238828,
"band_gap": 1.2132999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0225899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.725000Z",
"spacegroup": 156
},
{
"id": "mp-554608",
"created_at": "2022-09-04T14:42:15.521324Z",
"structure_string": "Zn26 S26\n1.0\n1.925488 -3.335042 0.000000\n1.925488 3.335042 0.000000\n0.000000 0.000000 81.828681\nZn S\n26 26\ndirect\n0.333333 0.666667 0.807697 Zn\n0.000000 0.000000 0.576929 Zn\n0.666667 0.333333 0.923097 Zn\n0.000000 0.000000 0.230777 Zn\n0.333333 0.666667 0.384623 Zn\n0.333333 0.666667 0.961534 Zn\n0.666667 0.333333 0.653851 Zn\n0.666667 0.333333 0.423084 Zn\n0.000000 0.000000 0.730777 Zn\n0.666667 0.333333 0.076929 Zn\n0.666667 0.333333 0.846167 Zn\n0.000000 0.000000 0.115390 Zn\n0.333333 0.666667 0.269240 Zn\n0.000000 0.000000 0.000005 Zn\n0.333333 0.666667 0.615382 Zn\n0.333333 0.666667 0.153853 Zn\n0.666667 0.333333 0.538470 Zn\n0.000000 0.000000 0.461542 Zn\n0.333333 0.666667 0.038483 Zn\n0.000000 0.000000 0.884620 Zn\n0.666667 0.333333 0.307700 Zn\n0.333333 0.666667 0.692328 Zn\n0.666667 0.333333 0.192315 Zn\n0.000000 0.000000 0.346162 Zn\n0.333333 0.666667 0.500007 Zn\n0.666667 0.333333 0.769232 Zn\n0.000000 0.000000 0.490375 S\n0.000000 0.000000 0.028868 S\n0.333333 0.666667 0.067298 S\n0.666667 0.333333 0.567299 S\n0.000000 0.000000 0.913481 S\n0.333333 0.666667 0.644193 S\n0.333333 0.666667 0.528843 S\n0.666667 0.333333 0.221147 S\n0.333333 0.666667 0.836557 S\n0.000000 0.000000 0.605761 S\n0.666667 0.333333 0.951913 S\n0.666667 0.333333 0.798043 S\n0.666667 0.333333 0.105761 S\n0.666667 0.333333 0.874970 S\n0.666667 0.333333 0.451915 S\n0.333333 0.666667 0.298068 S\n0.333333 0.666667 0.990347 S\n0.333333 0.666667 0.182687 S\n0.000000 0.000000 0.759608 S\n0.333333 0.666667 0.721146 S\n0.333333 0.666667 0.413455 S\n0.000000 0.000000 0.259610 S\n0.000000 0.000000 0.144221 S\n0.666667 0.333333 0.336532 S\n0.000000 0.000000 0.374995 S\n0.666667 0.333333 0.682712 S\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.004364138826697,
"density_atomic": 0.0494795422505368,
"volume": 1050.9393910052968,
"volume_molar": 12.17097104396649,
"formula_full": "Zn26 S26",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -195.5433445,
"energy_per_atom": -3.7604489326923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.4653445,
"band_gap": 2.015,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.735000Z",
"spacegroup": 156
},
{
"id": "mp-1245317",
"created_at": "2022-09-04T14:41:24.483422Z",
"structure_string": "Zn50 S50\n1.0\n13.025911 -0.795588 -0.023757\n-0.793356 13.466617 0.123118\n-0.049086 0.116378 13.773969\nZn S\n50 50\ndirect\n0.556755 0.949967 0.330781 Zn\n0.321818 0.617173 0.747905 Zn\n0.396560 0.826661 0.575321 Zn\n0.080659 0.273140 0.366948 Zn\n0.383369 0.219394 0.713834 Zn\n0.071910 0.047301 0.716481 Zn\n0.506359 0.313879 0.106709 Zn\n0.818482 0.740308 0.309815 Zn\n0.944936 0.418990 0.578677 Zn\n0.384670 0.190020 0.984613 Zn\n0.013038 0.000075 0.331448 Zn\n0.101500 0.123936 0.104297 Zn\n0.517246 0.888859 0.731616 Zn\n0.878042 0.180383 0.189953 Zn\n0.089980 0.189285 0.824844 Zn\n0.173825 0.703609 0.431244 Zn\n0.358164 0.970484 0.720529 Zn\n0.681183 0.532771 0.907895 Zn\n0.868826 0.192882 0.015154 Zn\n0.647118 0.108857 0.819956 Zn\n0.717936 0.908396 0.523213 Zn\n0.646190 0.663129 0.244313 Zn\n0.414523 0.610076 0.984852 Zn\n0.434073 0.942711 0.896519 Zn\n0.892562 0.925175 0.919205 Zn\n0.901199 0.149257 0.518588 Zn\n0.764918 0.456165 0.143886 Zn\n0.050315 0.862711 0.144479 Zn\n0.637404 0.660892 0.651560 Zn\n0.866378 0.042382 0.789182 Zn\n0.330354 0.015145 0.223107 Zn\n0.730265 0.821188 0.162848 Zn\n0.911633 0.628481 0.739028 Zn\n0.054195 0.602343 0.242923 Zn\n0.235557 0.462553 0.455839 Zn\n0.847835 0.380434 0.834212 Zn\n0.452984 0.533194 0.173175 Zn\n0.147317 0.805192 0.651264 Zn\n0.725516 0.805828 0.873831 Zn\n0.743570 0.169734 0.679138 Zn\n0.386332 0.399647 0.523147 Zn\n0.191342 0.991709 0.934435 Zn\n0.902083 0.647252 0.061897 Zn\n0.960413 0.739329 0.533553 Zn\n0.245431 0.736450 0.020676 Zn\n0.448873 0.825888 0.173400 Zn\n0.584313 0.397210 0.668971 Zn\n0.577403 0.285592 0.944924 Zn\n0.773035 0.583214 0.503433 Zn\n0.606020 0.095876 0.124373 Zn\n0.267740 0.619848 0.901486 S\n0.817491 0.280221 0.563304 S\n0.192702 0.937261 0.767962 S\n0.963574 0.478336 0.741565 S\n0.736238 0.661957 0.788832 S\n0.163851 0.260240 0.217713 S\n0.450536 0.122986 0.838957 S\n0.703138 0.004383 0.391731 S\n0.812907 0.783186 0.017289 S\n0.664875 0.382550 0.818637 S\n0.237696 0.295670 0.739455 S\n0.056727 0.060421 0.544734 S\n0.426560 0.490743 0.737115 S\n0.608281 0.919557 0.870310 S\n0.574154 0.582838 0.022842 S\n0.081737 0.703806 0.098526 S\n0.874151 0.589505 0.229639 S\n0.351553 0.405069 0.091295 S\n0.205168 0.168037 0.966020 S\n0.614511 0.526837 0.556108 S\n0.201271 0.395493 0.149640 S\n0.835879 0.492363 0.992556 S\n0.572390 0.805448 0.601347 S\n0.201074 0.143909 0.515399 S\n0.349377 0.382432 0.827176 S\n0.919246 0.228245 0.857876 S\n0.315771 0.905665 0.015262 S\n0.647574 0.341726 0.224142 S\n0.110772 0.838105 0.477161 S\n0.435462 0.136056 0.140123 S\n0.794567 0.760221 0.474219 S\n0.910074 0.880717 0.243296 S\n0.396975 0.999178 0.556894 S\n0.699769 0.198788 0.243159 S\n0.197944 0.582817 0.333680 S\n0.294501 0.057754 0.450572 S\n0.362934 0.676491 0.139122 S\n0.271778 0.698055 0.610673 S\n0.937607 0.565508 0.484182 S\n0.482999 0.276202 0.586409 S\n0.601223 0.921791 0.139816 S\n0.977153 0.782051 0.699068 S\n0.686939 0.159027 0.982436 S\n0.153257 0.003991 0.222634 S\n0.092272 0.357234 0.504836 S\n0.554770 0.528649 0.301721 S\n0.033201 0.970056 0.012554 S\n0.829225 0.016093 0.622588 S\n0.389918 0.890626 0.316695 S\n0.944065 0.148822 0.347296 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3618855632962736,
"density_atomic": 0.04154081721931703,
"volume": 2407.2708890642302,
"volume_molar": 14.49692414139514,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.24382169,
"energy_per_atom": -3.3424382169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.09382169,
"band_gap": 1.1525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.772000Z",
"spacegroup": 1
},
{
"id": "mp-557058",
"created_at": "2022-09-04T14:41:20.335020Z",
"structure_string": "Zn12 S12\n1.0\n1.915997 -3.318604 0.000000\n1.915997 3.318604 0.000000\n0.000000 0.000000 38.848173\nZn S\n12 12\ndirect\n0.333333 0.666667 0.821568 Zn\n0.333333 0.666667 0.332902 Zn\n0.000000 0.000000 0.250434 Zn\n0.666667 0.333333 0.868251 Zn\n0.000000 0.000000 0.737150 Zn\n0.666667 0.333333 0.167861 Zn\n0.666667 0.333333 0.656872 Zn\n0.333333 0.666667 0.576519 Zn\n0.666667 0.333333 0.414786 Zn\n0.000000 0.000000 0.495941 Zn\n0.333333 0.666667 0.085410 Zn\n0.000000 0.000000 0.003059 Zn\n0.666667 0.333333 0.475711 S\n0.666667 0.333333 0.229373 S\n0.333333 0.666667 0.637044 S\n0.333333 0.666667 0.982983 S\n0.666667 0.333333 0.717357 S\n0.666667 0.333333 0.924744 S\n0.333333 0.666667 0.146903 S\n0.000000 0.000000 0.556603 S\n0.333333 0.666667 0.394153 S\n0.000000 0.000000 0.797595 S\n0.000000 0.000000 0.311928 S\n0.000000 0.000000 0.064856 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9315905280839827,
"density_atomic": 0.048580322094069386,
"volume": 494.0271897235915,
"volume_molar": 12.396255315761222,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -85.28300063,
"energy_per_atom": -3.5534583595833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24700063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0121809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.079000Z",
"spacegroup": 156
},
{
"id": "mp-556005",
"created_at": "2022-09-04T14:41:50.196962Z",
"structure_string": "Zn8 S8\n1.0\n1.926100 -3.336104 0.000000\n1.926100 3.336104 0.000000\n0.000000 0.000000 25.217226\nZn S\n8 8\ndirect\n0.333333 0.666667 0.125037 Zn\n0.000000 0.000000 0.000051 Zn\n0.666667 0.333333 0.625029 Zn\n0.666667 0.333333 0.875044 Zn\n0.000000 0.000000 0.750044 Zn\n0.333333 0.666667 0.375052 Zn\n0.000000 0.000000 0.500036 Zn\n0.666667 0.333333 0.250029 Zn\n0.666667 0.333333 0.343802 S\n0.666667 0.333333 0.968797 S\n0.333333 0.666667 0.218728 S\n0.000000 0.000000 0.593721 S\n0.000000 0.000000 0.093755 S\n0.000000 0.000000 0.843752 S\n0.333333 0.666667 0.468758 S\n0.666667 0.333333 0.718764 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9956013792460325,
"density_atomic": 0.04937126605040337,
"volume": 324.0751408656509,
"volume_molar": 12.197663219436112,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -60.15045017,
"energy_per_atom": -3.759403135625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.12645017,
"band_gap": 2.0389,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.172000Z",
"spacegroup": 156
}
]
}