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=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=52",
"results": [
{
"id": "mp-581425",
"created_at": "2022-09-04T14:39:13.150124Z",
"structure_string": "Zn36 S36\n1.0\n1.926727 -3.337190 0.000000\n1.926727 3.337190 0.000000\n0.000000 0.000000 113.266719\nZn S\n36 36\ndirect\n0.000000 0.000000 0.166667 Zn\n0.333333 0.666667 0.111110 Zn\n0.333333 0.666667 0.916676 Zn\n0.666667 0.333333 0.555557 Zn\n0.000000 0.000000 0.416667 Zn\n0.333333 0.666667 0.361111 Zn\n0.666667 0.333333 0.138888 Zn\n0.666667 0.333333 0.972221 Zn\n0.666667 0.333333 0.722231 Zn\n0.000000 0.000000 0.944439 Zn\n0.000000 0.000000 0.833334 Zn\n0.666667 0.333333 0.305557 Zn\n0.333333 0.666667 0.277779 Zn\n0.666667 0.333333 0.805557 Zn\n0.333333 0.666667 0.027778 Zn\n0.333333 0.666667 0.611109 Zn\n0.666667 0.333333 0.888886 Zn\n0.000000 0.000000 0.583329 Zn\n0.333333 0.666667 0.194444 Zn\n0.333333 0.666667 0.694442 Zn\n0.666667 0.333333 0.222222 Zn\n0.666667 0.333333 0.055557 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.444444 Zn\n0.333333 0.666667 0.861106 Zn\n0.000000 0.000000 0.083333 Zn\n0.666667 0.333333 0.388888 Zn\n0.666667 0.333333 0.472222 Zn\n0.333333 0.666667 0.527779 Zn\n0.000000 0.000000 0.333333 Zn\n0.333333 0.666667 0.777779 Zn\n0.000000 0.000000 0.000008 Zn\n0.666667 0.333333 0.666662 Zn\n0.000000 0.000000 0.638896 Zn\n0.000000 0.000000 0.750000 Zn\n0.000000 0.000000 0.250000 Zn\n0.333333 0.666667 0.881925 S\n0.333333 0.666667 0.631962 S\n0.000000 0.000000 0.270833 S\n0.333333 0.666667 0.798612 S\n0.666667 0.333333 0.076389 S\n0.000000 0.000000 0.104166 S\n0.333333 0.666667 0.465277 S\n0.000000 0.000000 0.965259 S\n0.333333 0.666667 0.215277 S\n0.333333 0.666667 0.131943 S\n0.666667 0.333333 0.993074 S\n0.000000 0.000000 0.520833 S\n0.000000 0.000000 0.770833 S\n0.000000 0.000000 0.604148 S\n0.666667 0.333333 0.243056 S\n0.666667 0.333333 0.743056 S\n0.666667 0.333333 0.687481 S\n0.666667 0.333333 0.326389 S\n0.333333 0.666667 0.048611 S\n0.000000 0.000000 0.854165 S\n0.666667 0.333333 0.909740 S\n0.000000 0.000000 0.437500 S\n0.333333 0.666667 0.548612 S\n0.666667 0.333333 0.493056 S\n0.666667 0.333333 0.826390 S\n0.666667 0.333333 0.159721 S\n0.333333 0.666667 0.715296 S\n0.000000 0.000000 0.659721 S\n0.333333 0.666667 0.381943 S\n0.666667 0.333333 0.409721 S\n0.000000 0.000000 0.187500 S\n0.666667 0.333333 0.576389 S\n0.000000 0.000000 0.354166 S\n0.000000 0.000000 0.020833 S\n0.333333 0.666667 0.937499 S\n0.333333 0.666667 0.298612 S\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.000432561751981,
"density_atomic": 0.049430962094677997,
"volume": 1456.5769499305761,
"volume_molar": 12.182932528129722,
"formula_full": "Zn36 S36",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -270.76024481,
"energy_per_atom": -3.7605589556944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.65224481,
"band_gap": 2.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0084977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.990000Z",
"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-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.377444643154488,
"density_atomic": 0.04173307150052973,
"volume": 2396.181167703668,
"volume_molar": 14.430140278372658,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.01503896,
"energy_per_atom": -3.3201503896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.86503896,
"band_gap": 1.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.620000Z",
"spacegroup": 1
},
{
"id": "mp-556775",
"created_at": "2022-09-04T14:39:10.801513Z",
"structure_string": "Zn16 S16\n1.0\n1.925864 -3.335694 0.000000\n1.925864 3.335694 0.000000\n0.000000 0.000000 50.410769\nZn S\n16 16\ndirect\n0.333333 0.666667 0.562518 Zn\n0.666667 0.333333 0.125010 Zn\n0.000000 0.000000 0.375009 Zn\n0.333333 0.666667 0.062523 Zn\n0.666667 0.333333 0.500009 Zn\n0.333333 0.666667 0.312503 Zn\n0.666667 0.333333 0.250026 Zn\n0.000000 0.000000 0.812505 Zn\n0.666667 0.333333 0.750007 Zn\n0.000000 0.000000 0.187513 Zn\n0.333333 0.666667 0.437526 Zn\n0.333333 0.666667 0.937513 Zn\n0.000000 0.000000 0.625010 Zn\n0.666667 0.333333 0.875027 Zn\n0.333333 0.666667 0.687531 Zn\n0.000000 0.000000 0.000009 Zn\n0.000000 0.000000 0.234387 S\n0.333333 0.666667 0.359319 S\n0.666667 0.333333 0.296849 S\n0.666667 0.333333 0.546895 S\n0.333333 0.666667 0.109355 S\n0.666667 0.333333 0.796815 S\n0.333333 0.666667 0.984321 S\n0.666667 0.333333 0.921854 S\n0.000000 0.000000 0.859396 S\n0.333333 0.666667 0.609319 S\n0.000000 0.000000 0.421893 S\n0.333333 0.666667 0.734348 S\n0.000000 0.000000 0.671894 S\n0.000000 0.000000 0.046896 S\n0.666667 0.333333 0.171823 S\n0.333333 0.666667 0.484319 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9984597771338435,
"density_atomic": 0.04940658557034598,
"volume": 647.6869354681032,
"volume_molar": 12.188943418131108,
"formula_full": "Zn16 S16",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -120.31549985,
"energy_per_atom": -3.7598593703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.26749985,
"band_gap": 2.0399000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.195000Z",
"spacegroup": 156
},
{
"id": "mp-554681",
"created_at": "2022-09-04T14:48:20.698496Z",
"structure_string": "Zn28 S28\n1.0\n1.926569 -3.336915 0.000000\n1.926569 3.336915 0.000000\n0.000000 0.000000 88.144620\nZn S\n28 28\ndirect\n0.000000 0.000000 0.071430 Zn\n0.333333 0.666667 0.321430 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 0.392860 Zn\n0.666667 0.333333 0.464291 Zn\n0.333333 0.666667 0.642860 Zn\n0.000000 0.000000 0.785719 Zn\n0.666667 0.333333 0.571431 Zn\n0.333333 0.666667 0.535714 Zn\n0.666667 0.333333 0.892865 Zn\n0.666667 0.333333 0.821430 Zn\n0.666667 0.333333 0.964295 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 0.928570 Zn\n0.666667 0.333333 0.035718 Zn\n0.000000 0.000000 0.178573 Zn\n0.333333 0.666667 0.000000 Zn\n0.000000 0.000000 0.500003 Zn\n0.333333 0.666667 0.857140 Zn\n0.333333 0.666667 0.428573 Zn\n0.666667 0.333333 0.250003 Zn\n0.333333 0.666667 0.750000 Zn\n0.000000 0.000000 0.205357 S\n0.666667 0.333333 0.848194 S\n0.333333 0.666667 0.776800 S\n0.666667 0.333333 0.991054 S\n0.666667 0.333333 0.705357 S\n0.333333 0.666667 0.455357 S\n0.000000 0.000000 0.633927 S\n0.333333 0.666667 0.026800 S\n0.333333 0.666667 0.348210 S\n0.333333 0.666667 0.883941 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\n0.000000 0.000000 0.526787 S\n0.666667 0.333333 0.169640 S\n0.333333 0.666667 0.669640 S\n0.666667 0.333333 0.598208 S\n0.333333 0.666667 0.241070 S\n0.000000 0.000000 0.741056 S\n0.000000 0.000000 0.812496 S\n0.666667 0.333333 0.919625 S\n0.000000 0.000000 0.955371 S\n0.666667 0.333333 0.383927 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\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9988986717818142,
"density_atomic": 0.04941200873005997,
"volume": 1133.3277362984882,
"volume_molar": 12.187605634288673,
"formula_full": "Zn28 S28",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -210.58586554,
"energy_per_atom": -3.760461884642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.50186554,
"band_gap": 2.0164,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.107000Z",
"spacegroup": 156
},
{
"id": "mp-1244974",
"created_at": "2022-09-04T14:42:09.218282Z",
"structure_string": "Zn50 S50\n1.0\n12.380626 -0.324132 -0.639312\n-0.319221 13.561417 0.187907\n-0.624157 0.188796 13.613187\nZn S\n50 50\ndirect\n0.340638 0.540976 0.978111 Zn\n0.487625 0.246638 0.785755 Zn\n0.684841 0.213748 0.959326 Zn\n0.513695 0.082038 0.580842 Zn\n0.094113 0.807331 0.241923 Zn\n0.997643 0.625415 0.512760 Zn\n0.018385 0.119581 0.972128 Zn\n0.600271 0.636140 0.098123 Zn\n0.987888 0.345720 0.925567 Zn\n0.281222 0.159275 0.908617 Zn\n0.593140 0.472816 0.496797 Zn\n0.768886 0.574250 0.880774 Zn\n0.629904 0.932489 0.007631 Zn\n0.900286 0.271510 0.177936 Zn\n0.143632 0.597382 0.398887 Zn\n0.545748 0.368181 0.114532 Zn\n0.245533 0.198562 0.575296 Zn\n0.897529 0.989604 0.232644 Zn\n0.454940 0.167477 0.169101 Zn\n0.125037 0.775647 0.460375 Zn\n0.204121 0.020710 0.168223 Zn\n0.550012 0.740141 0.334907 Zn\n0.934059 0.119915 0.435408 Zn\n0.691539 0.097395 0.527380 Zn\n0.188160 0.289771 0.150029 Zn\n0.247530 0.979419 0.949823 Zn\n0.846504 0.815619 0.067118 Zn\n0.560519 0.550456 0.683045 Zn\n0.718183 0.359024 0.710281 Zn\n0.783976 0.770255 0.765028 Zn\n0.291765 0.743855 0.370934 Zn\n0.327233 0.725945 0.743380 Zn\n0.502770 0.790619 0.585949 Zn\n0.866199 0.568376 0.126172 Zn\n0.471791 0.028602 0.391256 Zn\n0.059800 0.795911 0.623552 Zn\n0.670878 0.250443 0.341649 Zn\n0.025529 0.389103 0.600102 Zn\n0.994576 0.167222 0.699878 Zn\n0.415895 0.545436 0.210960 Zn\n0.412841 0.560784 0.539582 Zn\n0.779303 0.387863 0.551258 Zn\n0.356477 0.445794 0.683652 Zn\n0.822564 0.843561 0.416717 Zn\n0.439547 0.914977 0.949358 Zn\n0.737624 0.596776 0.476347 Zn\n0.145314 0.534088 0.113424 Zn\n0.035094 0.661649 0.970627 Zn\n0.315924 0.820941 0.069566 Zn\n0.190434 0.943961 0.564534 Zn\n0.783983 0.883215 0.891272 S\n0.973201 0.137584 0.271929 S\n0.508015 0.867275 0.436192 S\n0.802070 0.020736 0.826207 S\n0.141564 0.255806 0.977954 S\n0.285844 0.160554 0.224218 S\n0.753606 0.499538 0.240017 S\n0.986206 0.718532 0.126720 S\n0.513415 0.223808 0.017599 S\n0.222050 0.481697 0.541327 S\n0.396068 0.889482 0.771831 S\n0.653301 0.203781 0.787353 S\n0.531041 0.336274 0.401345 S\n0.145667 0.744749 0.775459 S\n0.294336 0.553646 0.804333 S\n0.815527 0.993498 0.484478 S\n0.086536 0.974404 0.040155 S\n0.068062 0.506564 0.260252 S\n0.241202 0.942842 0.751215 S\n0.924294 0.466480 0.474645 S\n0.868469 0.224912 0.010011 S\n0.864368 0.800623 0.611527 S\n0.968728 0.041952 0.816893 S\n0.976778 0.487978 0.017441 S\n0.521201 0.504744 0.012759 S\n0.077194 0.106365 0.572518 S\n0.448486 0.375097 0.264445 S\n0.160802 0.338293 0.503338 S\n0.644187 0.463059 0.814818 S\n0.858491 0.645407 0.609431 S\n0.728832 0.349903 0.200678 S\n0.743459 0.671534 0.014392 S\n0.733023 0.709151 0.348304 S\n0.333266 0.706383 0.578210 S\n0.270855 0.865950 0.228713 S\n0.061162 0.350609 0.257596 S\n0.475027 0.715336 0.169455 S\n0.320828 0.277716 0.730307 S\n0.799513 0.232797 0.474944 S\n0.751407 0.918134 0.149257 S\n0.414222 0.610831 0.373264 S\n0.127030 0.584991 0.782455 S\n0.335817 0.064927 0.511583 S\n0.581338 0.100809 0.281448 S\n0.915338 0.659520 0.831117 S\n0.600607 0.718695 0.715059 S\n0.964294 0.323865 0.743221 S\n0.994017 0.882890 0.348579 S\n0.289185 0.436121 0.109171 S\n0.223906 0.667532 0.022047 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5519539829331173,
"density_atomic": 0.0438893794563841,
"volume": 2278.4555452504605,
"volume_molar": 13.721180008900822,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -329.55884196,
"energy_per_atom": -3.2955884196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.40884196,
"band_gap": 0.916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.587000Z",
"spacegroup": 1
},
{
"id": "mp-1245054",
"created_at": "2022-09-04T14:42:49.928635Z",
"structure_string": "Zn50 S50\n1.0\n13.394291 -0.174098 -0.018778\n-0.168664 13.930813 0.394010\n-0.007877 0.387700 13.083622\nZn S\n50 50\ndirect\n0.294066 0.309822 0.154770 Zn\n0.521074 0.292258 0.658835 Zn\n0.727119 0.173318 0.655520 Zn\n0.819862 0.979538 0.006111 Zn\n0.310803 0.312357 0.432360 Zn\n0.709609 0.735282 0.235104 Zn\n0.802186 0.983649 0.221322 Zn\n0.992994 0.243169 0.439386 Zn\n0.805864 0.810736 0.749154 Zn\n0.112091 0.001300 0.131102 Zn\n0.557787 0.078824 0.054975 Zn\n0.799479 0.480136 0.863484 Zn\n0.151002 0.467053 0.660598 Zn\n0.865870 0.797927 0.068368 Zn\n0.544282 0.802784 0.655868 Zn\n0.629723 0.296024 0.106944 Zn\n0.533460 0.805821 0.103195 Zn\n0.029247 0.887277 0.790243 Zn\n0.028047 0.341475 0.131688 Zn\n0.025179 0.672505 0.656578 Zn\n0.192896 0.781365 0.204542 Zn\n0.229971 0.790165 0.917554 Zn\n0.814282 0.323558 0.720001 Zn\n0.115561 0.135483 0.504963 Zn\n0.797274 0.609848 0.426630 Zn\n0.981866 0.627365 0.223902 Zn\n0.765824 0.187067 0.851145 Zn\n0.118909 0.408028 0.417106 Zn\n0.709951 0.345550 0.441677 Zn\n0.484670 0.228515 0.855016 Zn\n0.683060 0.058140 0.350348 Zn\n0.342745 0.290900 0.739127 Zn\n0.797468 0.161222 0.228047 Zn\n0.114303 0.115211 0.989225 Zn\n0.580377 0.683017 0.837122 Zn\n0.474732 0.935423 0.896835 Zn\n0.849716 0.866235 0.493324 Zn\n0.100262 0.610265 0.445839 Zn\n0.159977 0.422049 0.930644 Zn\n0.416386 0.100187 0.387475 Zn\n0.070968 0.578510 0.904308 Zn\n0.527681 0.841779 0.367030 Zn\n0.081054 0.294553 0.661355 Zn\n0.198203 0.937843 0.398374 Zn\n0.348696 0.916283 0.696140 Zn\n0.845601 0.405873 0.252700 Zn\n0.979705 0.428987 0.577726 Zn\n0.181613 0.548350 0.072796 Zn\n0.365504 0.119926 0.558733 Zn\n0.368113 0.483363 0.285368 Zn\n0.452455 0.948467 0.064124 S\n0.661711 0.250023 0.275105 S\n0.729633 0.484759 0.340557 S\n0.269146 0.945098 0.851327 S\n0.381753 0.458259 0.448362 S\n0.731129 0.117391 0.014643 S\n0.239184 0.936287 0.234716 S\n0.075321 0.726485 0.321238 S\n0.545906 0.071108 0.806808 S\n0.858186 0.309423 0.539928 S\n0.955194 0.339841 0.837035 S\n0.942895 0.545905 0.791204 S\n0.101539 0.733578 0.824343 S\n0.259710 0.421596 0.789257 S\n0.937469 0.580854 0.519855 S\n0.884165 0.431302 0.079149 S\n0.947163 0.932862 0.143013 S\n0.488661 0.231573 0.034430 S\n0.445754 0.803033 0.804687 S\n0.996330 0.150706 0.717597 S\n0.745961 0.764659 0.412069 S\n0.962951 0.187521 0.864196 S\n0.300559 0.211905 0.300472 S\n0.127615 0.978263 0.538167 S\n0.157599 0.283076 0.038958 S\n0.249817 0.239893 0.593750 S\n0.535523 0.719720 0.260214 S\n0.680361 0.714668 0.698549 S\n0.338993 0.468269 0.122761 S\n0.181564 0.620277 0.596373 S\n0.834172 0.652241 0.146676 S\n0.877650 0.871116 0.893162 S\n0.448877 0.778407 0.515990 S\n0.137443 0.020337 0.809810 S\n0.761773 0.016575 0.631351 S\n0.808521 0.030434 0.477124 S\n0.943274 0.823101 0.638155 S\n0.708854 0.879339 0.119514 S\n0.072511 0.488850 0.209477 S\n0.702789 0.455900 0.721630 S\n0.615258 0.690972 0.012157 S\n0.320682 0.861953 0.535163 S\n0.608099 0.233265 0.533811 S\n0.249676 0.706832 0.070227 S\n0.528610 0.572984 0.956204 S\n0.529182 0.002587 0.312489 S\n0.480762 0.038120 0.662754 S\n0.754577 0.379987 0.004442 S\n0.565830 0.395755 0.775257 S\n0.934995 0.259884 0.267745 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.318305032905364,
"density_atomic": 0.041002318566342476,
"volume": 2438.8864702418773,
"volume_molar": 14.687317621456137,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.50380861,
"energy_per_atom": -3.2850380861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.35380861,
"band_gap": 0.91,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.506000Z",
"spacegroup": 1
},
{
"id": "mp-557418",
"created_at": "2022-09-04T14:44:20.841463Z",
"structure_string": "Zn20 S20\n1.0\n1.926782 -3.337284 0.000000\n1.926782 3.337284 0.000000\n0.000000 0.000000 63.004247\nZn S\n20 20\ndirect\n0.000000 0.000000 0.550009 Zn\n0.333333 0.666667 0.699998 Zn\n0.333333 0.666667 0.199998 Zn\n0.666667 0.333333 0.400000 Zn\n0.666667 0.333333 0.900003 Zn\n0.000000 0.000000 0.850002 Zn\n0.333333 0.666667 0.949998 Zn\n0.666667 0.333333 0.750000 Zn\n0.666667 0.333333 0.100002 Zn\n0.000000 0.000000 0.650014 Zn\n0.333333 0.666667 0.800014 Zn\n0.666667 0.333333 0.599999 Zn\n0.000000 0.000000 0.999999 Zn\n0.000000 0.000000 0.450009 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.300014 Zn\n0.000000 0.000000 0.349997 Zn\n0.666667 0.333333 0.249999 Zn\n0.333333 0.666667 0.499999 Zn\n0.333333 0.666667 0.337494 S\n0.000000 0.000000 0.587465 S\n0.333333 0.666667 0.837495 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.737467 S\n0.333333 0.666667 0.087495 S\n0.666667 0.333333 0.287528 S\n0.666667 0.333333 0.437527 S\n0.000000 0.000000 0.887497 S\n0.333333 0.666667 0.987467 S\n0.666667 0.333333 0.637528 S\n0.000000 0.000000 0.487466 S\n0.666667 0.333333 0.937497 S\n0.333333 0.666667 0.237467 S\n0.000000 0.000000 0.387466 S\n0.666667 0.333333 0.787528 S\n0.000000 0.000000 0.187497 S\n0.333333 0.666667 0.537527 S\n0.666667 0.333333 0.137497 S\n0.000000 0.000000 0.687494 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9952348527940162,
"density_atomic": 0.04936673710137682,
"volume": 810.2621795290663,
"volume_molar": 12.19878224407107,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40109748,
"energy_per_atom": -3.760027437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34109748,
"band_gap": 2.0182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.155000Z",
"spacegroup": 156
},
{
"id": "mp-13456",
"created_at": "2022-09-04T14:48:26.619098Z",
"structure_string": "Zn5 S5\n1.0\n15.793380 -1.926423 0.000000\n15.793380 1.926423 0.000000\n15.558401 0.000000 3.328378\nZn S\n5 5\ndirect\n0.733321 0.733321 0.733321 Zn\n0.133316 0.133316 0.133316 Zn\n0.533327 0.533327 0.533327 Zn\n0.266680 0.266680 0.266680 Zn\n0.999957 0.999957 0.999957 Zn\n0.683288 0.683288 0.683288 S\n0.083393 0.083393 0.083393 S\n0.483299 0.483299 0.483299 S\n0.216735 0.216735 0.216735 S\n0.950011 0.950011 0.950011 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995935892166152,
"density_atomic": 0.049375399427286824,
"volume": 202.53000716939212,
"volume_molar": 12.196642112978886,
"formula_full": "Zn5 S5",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -37.48806338,
"energy_per_atom": -3.748806338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.97306338,
"band_gap": 2.0416,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.335000Z",
"spacegroup": 160
},
{
"id": "mp-581405",
"created_at": "2022-09-04T14:45:37.199353Z",
"structure_string": "Zn40 S40\n1.0\n1.926635 -3.337029 0.000000\n1.926635 3.337029 0.000000\n0.000000 0.000000 125.910185\nZn S\n40 40\ndirect\n0.000000 0.000000 0.275004 Zn\n0.000000 0.000000 0.825004 Zn\n0.666667 0.333333 0.450000 Zn\n0.333333 0.666667 0.324999 Zn\n0.333333 0.666667 0.174999 Zn\n0.333333 0.666667 0.100000 Zn\n0.000000 0.000000 0.425000 Zn\n0.000000 0.000000 0.950002 Zn\n0.666667 0.333333 0.200001 Zn\n0.666667 0.333333 0.524997 Zn\n0.333333 0.666667 0.924999 Zn\n0.333333 0.666667 0.475001 Zn\n0.000000 0.000000 0.149999 Zn\n0.666667 0.333333 0.974996 Zn\n0.333333 0.666667 0.574997 Zn\n0.000000 0.000000 0.550004 Zn\n0.000000 0.000000 0.699997 Zn\n0.666667 0.333333 0.725005 Zn\n0.666667 0.333333 0.375000 Zn\n0.666667 0.333333 0.049999 Zn\n0.666667 0.333333 0.799997 Zn\n0.000000 0.000000 0.224997 Zn\n0.333333 0.666667 0.399999 Zn\n0.666667 0.333333 0.299998 Zn\n0.000000 0.000000 0.000004 Zn\n0.000000 0.000000 0.774997 Zn\n0.666667 0.333333 0.875001 Zn\n0.333333 0.666667 0.024998 Zn\n0.000000 0.000000 0.899998 Zn\n0.000000 0.000000 0.074999 Zn\n0.666667 0.333333 0.599999 Zn\n0.333333 0.666667 0.849998 Zn\n0.333333 0.666667 0.750000 Zn\n0.000000 0.000000 0.499997 Zn\n0.000000 0.000000 0.350000 Zn\n0.666667 0.333333 0.124999 Zn\n0.333333 0.666667 0.650001 Zn\n0.666667 0.333333 0.674997 Zn\n0.333333 0.666667 0.249997 Zn\n0.000000 0.000000 0.624999 Zn\n0.333333 0.666667 0.768752 S\n0.000000 0.000000 0.968733 S\n0.333333 0.666667 0.593750 S\n0.333333 0.666667 0.493753 S\n0.666667 0.333333 0.743749 S\n0.333333 0.666667 0.043750 S\n0.000000 0.000000 0.918736 S\n0.666667 0.333333 0.218753 S\n0.000000 0.000000 0.518735 S\n0.666667 0.333333 0.818766 S\n0.000000 0.000000 0.843749 S\n0.333333 0.666667 0.118751 S\n0.333333 0.666667 0.668753 S\n0.666667 0.333333 0.468752 S\n0.000000 0.000000 0.568747 S\n0.666667 0.333333 0.618750 S\n0.333333 0.666667 0.193751 S\n0.000000 0.000000 0.293749 S\n0.666667 0.333333 0.143751 S\n0.000000 0.000000 0.168751 S\n0.000000 0.000000 0.443751 S\n0.000000 0.000000 0.368751 S\n0.666667 0.333333 0.318750 S\n0.000000 0.000000 0.018749 S\n0.666667 0.333333 0.393751 S\n0.333333 0.666667 0.418751 S\n0.666667 0.333333 0.893753 S\n0.000000 0.000000 0.093751 S\n0.666667 0.333333 0.693735 S\n0.000000 0.000000 0.793735 S\n0.666667 0.333333 0.543766 S\n0.000000 0.000000 0.243735 S\n0.333333 0.666667 0.343751 S\n0.666667 0.333333 0.993765 S\n0.000000 0.000000 0.643751 S\n0.333333 0.666667 0.868751 S\n0.333333 0.666667 0.268766 S\n0.333333 0.666667 0.943767 S\n0.000000 0.000000 0.718766 S\n0.666667 0.333333 0.068751 S\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998964907527228,
"density_atomic": 0.04941282716570919,
"volume": 1619.0128067700862,
"volume_molar": 12.187403768265177,
"formula_full": "Zn40 S40",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -300.83707073,
"energy_per_atom": -3.760463384125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.71707073,
"band_gap": 1.8885,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.561000Z",
"spacegroup": 156
},
{
"id": "mp-1244989",
"created_at": "2022-09-04T14:40:24.252654Z",
"structure_string": "Zn50 S50\n1.0\n13.056834 0.260834 0.294711\n0.245561 13.220483 0.165819\n0.270282 0.175417 13.327318\nZn S\n50 50\ndirect\n0.014195 0.412731 0.053779 Zn\n0.374575 0.222470 0.134591 Zn\n0.472960 0.128463 0.938702 Zn\n0.059940 0.936111 0.042615 Zn\n0.489176 0.084247 0.564519 Zn\n0.586968 0.598235 0.953086 Zn\n0.559323 0.979463 0.137663 Zn\n0.710783 0.251719 0.363693 Zn\n0.777157 0.840068 0.677066 Zn\n0.294208 0.820678 0.023545 Zn\n0.404709 0.012755 0.335130 Zn\n0.873849 0.232509 0.918920 Zn\n0.211180 0.476567 0.680164 Zn\n0.894121 0.603758 0.259156 Zn\n0.695464 0.387009 0.766814 Zn\n0.484441 0.367120 0.955082 Zn\n0.417884 0.573510 0.070123 Zn\n0.823339 0.199317 0.624712 Zn\n0.957186 0.218756 0.160748 Zn\n0.452732 0.896917 0.968835 Zn\n0.209696 0.968529 0.372559 Zn\n0.184141 0.917501 0.620718 Zn\n0.733815 0.430813 0.157272 Zn\n0.950059 0.093542 0.411351 Zn\n0.614398 0.501255 0.400902 Zn\n0.964018 0.857112 0.452618 Zn\n0.698773 0.037598 0.847068 Zn\n0.980692 0.367357 0.407099 Zn\n0.796021 0.638930 0.497240 Zn\n0.233252 0.238564 0.829617 Zn\n0.110485 0.189828 0.596656 Zn\n0.404589 0.220506 0.650439 Zn\n0.766736 0.959106 0.278065 Zn\n0.281579 0.144861 0.994275 Zn\n0.696417 0.666120 0.746364 Zn\n0.372644 0.966698 0.146836 Zn\n0.632180 0.714786 0.260041 Zn\n0.190291 0.741220 0.199917 Zn\n0.439703 0.586488 0.613016 Zn\n0.223136 0.246202 0.342421 Zn\n0.163962 0.643972 0.898659 Zn\n0.353058 0.834939 0.390518 Zn\n0.019670 0.468811 0.838301 Zn\n0.946511 0.008355 0.703671 Zn\n0.589332 0.818910 0.657721 Zn\n0.850672 0.672522 0.005656 Zn\n0.925669 0.461368 0.636151 Zn\n0.410440 0.592360 0.878738 Zn\n0.100319 0.198116 0.973918 Zn\n0.241259 0.510889 0.425733 Zn\n0.428384 0.995703 0.823521 S\n0.566115 0.999082 0.416452 S\n0.406559 0.393876 0.104815 S\n0.506422 0.661482 0.743820 S\n0.384476 0.188655 0.303872 S\n0.933411 0.953278 0.311534 S\n0.361194 0.946797 0.594195 S\n0.111149 0.052646 0.709272 S\n0.963675 0.093774 0.031903 S\n0.622247 0.382104 0.283214 S\n0.268238 0.505799 0.842946 S\n0.005050 0.569158 0.976629 S\n0.152442 0.797585 0.806589 S\n0.642514 0.430143 0.926622 S\n0.141818 0.837934 0.475571 S\n0.851246 0.336356 0.064265 S\n0.195684 0.924162 0.174938 S\n0.420644 0.264381 0.837952 S\n0.626094 0.085454 0.004322 S\n0.960578 0.301987 0.574996 S\n0.276662 0.594880 0.560412 S\n0.023394 0.297355 0.841643 S\n0.129143 0.122556 0.425690 S\n0.235466 0.296946 0.659283 S\n0.119745 0.292718 0.124841 S\n0.047315 0.556630 0.693141 S\n0.454291 0.679511 0.205681 S\n0.893130 0.753711 0.571845 S\n0.249182 0.656493 0.053633 S\n0.498446 0.435636 0.530465 S\n0.324633 0.679012 0.309336 S\n0.009061 0.724784 0.210112 S\n0.683707 0.857683 0.175211 S\n0.945031 0.804165 0.087562 S\n0.917730 0.535338 0.410886 S\n0.857794 0.041594 0.557839 S\n0.837228 0.927505 0.812283 S\n0.759943 0.603201 0.155712 S\n0.150689 0.405725 0.343034 S\n0.635605 0.666081 0.428613 S\n0.709432 0.715918 0.911679 S\n0.446458 0.819523 0.540086 S\n0.663861 0.226813 0.541020 S\n0.186169 0.907454 0.910639 S\n0.757177 0.519771 0.661215 S\n0.645730 0.094157 0.310411 S\n0.565112 0.989698 0.735799 S\n0.759058 0.214434 0.791450 S\n0.575131 0.331619 0.625569 S\n0.890842 0.241350 0.326048 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5213336439795935,
"density_atomic": 0.04351102216857247,
"volume": 2298.2682321866687,
"volume_molar": 13.84049479846448,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.77965147,
"energy_per_atom": -3.3577965147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.62965147,
"band_gap": 0.9623000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.087000Z",
"spacegroup": 1
},
{
"id": "mp-554999",
"created_at": "2022-09-04T14:45:00.155645Z",
"structure_string": "Zn24 S24\n1.0\n1.926679 -3.337106 0.000000\n1.926679 3.337106 0.000000\n0.000000 0.000000 75.587511\nZn S\n24 24\ndirect\n0.000000 0.000000 0.916668 Zn\n0.666667 0.333333 0.833342 Zn\n0.666667 0.333333 0.333333 Zn\n0.000000 0.000000 0.291671 Zn\n0.000000 0.000000 0.541668 Zn\n0.666667 0.333333 0.083333 Zn\n0.333333 0.666667 0.458342 Zn\n0.000000 0.000000 0.791668 Zn\n0.666667 0.333333 0.583342 Zn\n0.333333 0.666667 0.250011 Zn\n0.666667 0.333333 0.208330 Zn\n0.666667 0.333333 0.749998 Zn\n0.000000 0.000000 0.666668 Zn\n0.333333 0.666667 0.041672 Zn\n0.000000 0.000000 0.125001 Zn\n0.333333 0.666667 0.166668 Zn\n0.666667 0.333333 0.958330 Zn\n0.333333 0.666667 0.374998 Zn\n0.000000 0.000000 0.416668 Zn\n0.333333 0.666667 0.624998 Zn\n0.333333 0.666667 0.708342 Zn\n0.000000 0.000000 0.000010 Zn\n0.666667 0.333333 0.499998 Zn\n0.333333 0.666667 0.875001 Zn\n0.333333 0.666667 0.656225 S\n0.333333 0.666667 0.197893 S\n0.666667 0.333333 0.531225 S\n0.666667 0.333333 0.781225 S\n0.333333 0.666667 0.906248 S\n0.333333 0.666667 0.406226 S\n0.000000 0.000000 0.697939 S\n0.666667 0.333333 0.864578 S\n0.666667 0.333333 0.239602 S\n0.333333 0.666667 0.739578 S\n0.666667 0.333333 0.114579 S\n0.333333 0.666667 0.281247 S\n0.666667 0.333333 0.614578 S\n0.666667 0.333333 0.989602 S\n0.666667 0.333333 0.364579 S\n0.000000 0.000000 0.322915 S\n0.333333 0.666667 0.072916 S\n0.333333 0.666667 0.489578 S\n0.000000 0.000000 0.156248 S\n0.000000 0.000000 0.822938 S\n0.000000 0.000000 0.572939 S\n0.000000 0.000000 0.447939 S\n0.000000 0.000000 0.947893 S\n0.000000 0.000000 0.031247 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9965911420937625,
"density_atomic": 0.04938349596030776,
"volume": 971.9846492556997,
"volume_molar": 12.194642446618861,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.48835638,
"energy_per_atom": -3.76017409125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.41635638,
"band_gap": 2.0197000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.859000Z",
"spacegroup": 156
}
]
}