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-560588",
"created_at": "2022-09-04T14:39:14.886141Z",
"structure_string": "Zn2 S2\n1.0\n1.924139 -3.332706 0.000000\n1.924139 3.332706 0.000000\n0.000000 0.000000 6.317452\nZn S\n2 2\ndirect\n0.333333 0.666667 0.500051 Zn\n0.666667 0.333333 0.000051 Zn\n0.333333 0.666667 0.125949 S\n0.666667 0.333333 0.625949 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995420460900116,
"density_atomic": 0.04936903055017653,
"volume": 81.02245386274244,
"volume_molar": 12.198215547051015,
"formula_full": "Zn2 S2",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -15.0317524,
"energy_per_atom": -3.7579381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.0257524,
"band_gap": 2.0791000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.866000Z",
"spacegroup": 186
},
{
"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-557308",
"created_at": "2022-09-04T14:41:58.798790Z",
"structure_string": "Zn10 S10\n1.0\n1.926544 -3.336873 0.000000\n1.926544 3.336873 0.000000\n0.000000 0.000000 31.512556\nZn S\n10 10\ndirect\n0.000000 0.000000 0.600027 Zn\n0.666667 0.333333 0.200027 Zn\n0.666667 0.333333 0.800020 Zn\n0.333333 0.666667 0.700027 Zn\n0.000000 0.000000 0.300027 Zn\n0.000000 0.000000 0.000019 Zn\n0.333333 0.666667 0.900039 Zn\n0.666667 0.333333 0.500027 Zn\n0.333333 0.666667 0.100039 Zn\n0.333333 0.666667 0.400027 Zn\n0.000000 0.000000 0.075005 S\n0.000000 0.000000 0.674974 S\n0.333333 0.666667 0.974936 S\n0.333333 0.666667 0.474973 S\n0.666667 0.333333 0.574972 S\n0.333333 0.666667 0.774941 S\n0.666667 0.333333 0.274973 S\n0.333333 0.666667 0.174968 S\n0.000000 0.000000 0.374973 S\n0.666667 0.333333 0.875006 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9948975810813177,
"density_atomic": 0.049362569635736875,
"volume": 405.16529320873644,
"volume_molar": 12.199812133848415,
"formula_full": "Zn10 S10",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -75.20938858,
"energy_per_atom": -3.7604694289999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.17938858,
"band_gap": 2.0245,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.352000Z",
"spacegroup": 156
},
{
"id": "mp-556161",
"created_at": "2022-09-04T14:39:35.086967Z",
"structure_string": "Zn14 S14\n1.0\n1.926090 -3.336086 0.000000\n1.926090 3.336086 0.000000\n0.000000 0.000000 44.085130\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142863 Zn\n0.333333 0.666667 0.642856 Zn\n0.333333 0.666667 0.214286 Zn\n0.666667 0.333333 0.071449 Zn\n0.000000 0.000000 0.857145 Zn\n0.000000 0.000000 0.571449 Zn\n0.333333 0.666667 0.785734 Zn\n0.333333 0.666667 0.357161 Zn\n0.333333 0.666667 0.999998 Zn\n0.000000 0.000000 0.428567 Zn\n0.666667 0.333333 0.928567 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.499999 Zn\n0.666667 0.333333 0.714288 Zn\n0.000000 0.000000 0.196424 S\n0.666667 0.333333 0.339326 S\n0.000000 0.000000 0.910705 S\n0.333333 0.666667 0.839278 S\n0.333333 0.666667 0.410704 S\n0.666667 0.333333 0.553611 S\n0.333333 0.666667 0.267811 S\n0.666667 0.333333 0.767899 S\n0.666667 0.333333 0.982094 S\n0.333333 0.666667 0.696383 S\n0.333333 0.666667 0.053611 S\n0.000000 0.000000 0.482093 S\n0.000000 0.000000 0.624993 S\n0.666667 0.333333 0.124994 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999723649939485,
"density_atomic": 0.04942220249371209,
"volume": 566.5469887458455,
"volume_molar": 12.185091833505776,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.3076518,
"energy_per_atom": -3.7609875642857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2656518,
"band_gap": 1.4712,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0744321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.371000Z",
"spacegroup": 156
},
{
"id": "mp-1245068",
"created_at": "2022-09-04T14:47:03.021237Z",
"structure_string": "Zn50 S50\n1.0\n11.878015 -0.109953 -0.364779\n-0.058969 13.770372 -0.206565\n-0.450170 -0.231841 14.125235\nZn S\n50 50\ndirect\n0.311621 0.799797 0.153476 Zn\n0.058498 0.942924 0.941998 Zn\n0.544207 0.009336 0.811536 Zn\n0.173174 0.260974 0.276160 Zn\n0.016553 0.717987 0.253397 Zn\n0.385931 0.415517 0.425381 Zn\n0.137628 0.214325 0.702771 Zn\n0.882847 0.829178 0.937063 Zn\n0.907900 0.562091 0.784096 Zn\n0.110946 0.294874 0.531564 Zn\n0.584371 0.128997 0.584738 Zn\n0.977026 0.969662 0.575866 Zn\n0.258661 0.326490 0.810998 Zn\n0.199173 0.540731 0.559626 Zn\n0.896656 0.504850 0.480062 Zn\n0.599478 0.221886 0.410993 Zn\n0.230573 0.167519 0.092001 Zn\n0.867124 0.083902 0.681134 Zn\n0.344555 0.906391 0.892388 Zn\n0.184221 0.373380 0.119268 Zn\n0.126366 0.712887 0.863123 Zn\n0.615568 0.906984 0.405902 Zn\n0.851338 0.332652 0.641728 Zn\n0.769279 0.029943 0.364329 Zn\n0.163278 0.122392 0.548671 Zn\n0.742487 0.016420 0.540977 Zn\n0.750782 0.849992 0.209583 Zn\n0.618967 0.720026 0.828767 Zn\n0.309149 0.964559 0.636690 Zn\n0.511974 0.089806 0.183284 Zn\n0.658733 0.476505 0.955420 Zn\n0.730109 0.577384 0.646071 Zn\n0.386802 0.219185 0.982324 Zn\n0.863682 0.010534 0.962208 Zn\n0.387377 0.060560 0.417535 Zn\n0.175278 0.203820 0.916787 Zn\n0.904923 0.432721 0.185139 Zn\n0.355196 0.602802 0.948365 Zn\n0.110369 0.511280 0.710395 Zn\n0.753065 0.731979 0.427469 Zn\n0.011335 0.394250 0.818503 Zn\n0.615819 0.451707 0.390389 Zn\n0.376072 0.311973 0.195912 Zn\n0.822445 0.663806 0.053260 Zn\n0.984560 0.129395 0.207304 Zn\n0.602373 0.395670 0.173451 Zn\n0.516615 0.789187 0.614860 Zn\n0.517113 0.860545 0.042062 Zn\n0.279430 0.668022 0.368224 Zn\n0.932677 0.661842 0.641860 Zn\n0.368593 0.109606 0.569469 S\n0.354551 0.837818 0.520450 S\n0.711276 0.017803 0.190580 S\n0.948212 0.748279 0.407292 S\n0.255487 0.602156 0.810079 S\n0.201526 0.361852 0.406006 S\n0.823130 0.089428 0.106422 S\n0.429063 0.706099 0.063436 S\n0.685256 0.781425 0.966054 S\n0.944936 0.233786 0.746831 S\n0.775800 0.441327 0.837285 S\n0.755899 0.377853 0.289743 S\n0.481010 0.010591 0.961524 S\n0.194608 0.530221 0.184657 S\n0.096227 0.763509 0.704468 S\n0.741180 0.228270 0.303415 S\n0.550830 0.351716 0.505850 S\n0.010945 0.298790 0.165325 S\n0.683511 0.845276 0.555999 S\n0.062265 0.016840 0.434952 S\n0.942085 0.115666 0.372937 S\n0.690612 0.187533 0.827516 S\n0.199542 0.781612 0.279018 S\n0.042557 0.103556 0.971248 S\n0.696642 0.411750 0.699570 S\n0.412762 0.898146 0.396450 S\n0.441556 0.170790 0.315314 S\n0.922760 0.347389 0.500371 S\n0.561229 0.645434 0.696938 S\n0.465167 0.462121 0.268940 S\n0.531236 0.242559 0.102756 S\n0.940705 0.831731 0.670524 S\n0.755120 0.045260 0.819887 S\n0.636624 0.771309 0.300265 S\n0.359430 0.580263 0.482682 S\n0.446016 0.342762 0.869777 S\n0.746139 0.515254 0.099945 S\n0.143034 0.373904 0.945898 S\n0.176125 0.096213 0.225816 S\n0.903792 0.798534 0.138039 S\n0.020610 0.635404 0.492901 S\n0.200536 0.839485 0.966049 S\n0.430626 0.882051 0.748445 S\n0.448031 0.928575 0.180163 S\n0.719944 0.574389 0.476464 S\n0.136163 0.026942 0.690909 S\n0.024505 0.566726 0.173421 S\n0.945904 0.667441 0.917735 S\n0.468981 0.458890 0.971125 S\n0.539993 0.165110 0.745206 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.507317491120556,
"density_atomic": 0.0433378329171619,
"volume": 2307.4527097638916,
"volume_molar": 13.895805015241582,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.70284611,
"energy_per_atom": -3.2870284611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.55284611,
"band_gap": 0.8362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.493000Z",
"spacegroup": 1
},
{
"id": "mp-554986",
"created_at": "2022-09-04T14:48:20.836312Z",
"structure_string": "Zn34 S34\n1.0\n1.926602 -3.336973 0.000000\n1.926602 3.336973 0.000000\n0.000000 0.000000 107.072302\nZn S\n34 34\ndirect\n0.000000 0.000000 0.382347 Zn\n0.333333 0.666667 0.323546 Zn\n0.000000 0.000000 0.941604 Zn\n0.666667 0.333333 0.470592 Zn\n0.666667 0.333333 0.205915 Zn\n0.666667 0.333333 0.294116 Zn\n0.666667 0.333333 0.352975 Zn\n0.666667 0.333333 0.647048 Zn\n0.666667 0.333333 0.970943 Zn\n0.666667 0.333333 0.764722 Zn\n0.333333 0.666667 0.411771 Zn\n0.000000 0.000000 0.088221 Zn\n0.000000 0.000000 0.882507 Zn\n0.000000 0.000000 0.735324 Zn\n0.000000 0.000000 0.264713 Zn\n0.000000 0.000000 0.441197 Zn\n0.666667 0.333333 0.058828 Zn\n0.333333 0.666667 0.705886 Zn\n0.333333 0.666667 0.029472 Zn\n0.000000 0.000000 0.529383 Zn\n0.000000 0.000000 0.000201 Zn\n0.000000 0.000000 0.176474 Zn\n0.333333 0.666667 0.617644 Zn\n0.666667 0.333333 0.852997 Zn\n0.000000 0.000000 0.823533 Zn\n0.000000 0.000000 0.676451 Zn\n0.333333 0.666667 0.912075 Zn\n0.333333 0.666667 0.794131 Zn\n0.666667 0.333333 0.147031 Zn\n0.333333 0.666667 0.117630 Zn\n0.000000 0.000000 0.588247 Zn\n0.666667 0.333333 0.558813 Zn\n0.333333 0.666667 0.235308 Zn\n0.333333 0.666667 0.499991 Zn\n0.000000 0.000000 0.286763 S\n0.666667 0.333333 0.316161 S\n0.000000 0.000000 0.022185 S\n0.333333 0.666667 0.051493 S\n0.666667 0.333333 0.080872 S\n0.000000 0.000000 0.610290 S\n0.333333 0.666667 0.522036 S\n0.000000 0.000000 0.845586 S\n0.000000 0.000000 0.198560 S\n0.000000 0.000000 0.963622 S\n0.333333 0.666667 0.139684 S\n0.333333 0.666667 0.727969 S\n0.333333 0.666667 0.639697 S\n0.333333 0.666667 0.816181 S\n0.333333 0.666667 0.934210 S\n0.666667 0.333333 0.786774 S\n0.333333 0.666667 0.257357 S\n0.333333 0.666667 0.433843 S\n0.000000 0.000000 0.110273 S\n0.000000 0.000000 0.757365 S\n0.000000 0.000000 0.404384 S\n0.000000 0.000000 0.551424 S\n0.666667 0.333333 0.492638 S\n0.666667 0.333333 0.992953 S\n0.666667 0.333333 0.875100 S\n0.666667 0.333333 0.580895 S\n0.666667 0.333333 0.169078 S\n0.666667 0.333333 0.669099 S\n0.000000 0.000000 0.698496 S\n0.000000 0.000000 0.463234 S\n0.333333 0.666667 0.345623 S\n0.666667 0.333333 0.375005 S\n0.000000 0.000000 0.904600 S\n0.666667 0.333333 0.227956 S\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997283655978585,
"density_atomic": 0.04939205294184971,
"volume": 1376.7396969722602,
"volume_molar": 12.192529772127495,
"formula_full": "Zn34 S34",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -255.69569403,
"energy_per_atom": -3.7602307945588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.59369403,
"band_gap": 2.0291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0110307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.875000Z",
"spacegroup": 156
},
{
"id": "mp-1244979",
"created_at": "2022-09-04T14:39:07.724361Z",
"structure_string": "Zn50 S50\n1.0\n12.934545 -0.668571 0.360232\n-0.634592 13.567367 0.190640\n0.352831 0.206638 13.523871\nZn S\n50 50\ndirect\n0.042096 0.156667 0.685894 Zn\n0.340588 0.571414 0.547719 Zn\n0.733340 0.082604 0.945421 Zn\n0.709237 0.452170 0.446832 Zn\n0.077658 0.831071 0.650901 Zn\n0.435015 0.030874 0.462479 Zn\n0.935991 0.553116 0.290010 Zn\n0.360046 0.960446 0.198502 Zn\n0.573310 0.524196 0.986524 Zn\n0.649474 0.888138 0.137141 Zn\n0.914220 0.314008 0.547543 Zn\n0.480583 0.956806 0.935282 Zn\n0.101862 0.923472 0.230215 Zn\n0.931041 0.295339 0.739933 Zn\n0.527500 0.885887 0.524531 Zn\n0.433623 0.720121 0.053368 Zn\n0.001264 0.806682 0.817499 Zn\n0.045062 0.062946 0.478030 Zn\n0.296321 0.177419 0.082877 Zn\n0.400061 0.571495 0.219512 Zn\n0.112389 0.264811 0.819953 Zn\n0.174545 0.032029 0.946054 Zn\n0.594981 0.216516 0.551615 Zn\n0.463858 0.821820 0.699534 Zn\n0.549303 0.569803 0.640435 Zn\n0.949184 0.567085 0.891690 Zn\n0.475478 0.111927 0.757695 Zn\n0.634948 0.515966 0.214258 Zn\n0.743896 0.184406 0.408202 Zn\n0.434533 0.268011 0.976700 Zn\n0.000203 0.800334 0.438497 Zn\n0.634323 0.932313 0.674628 Zn\n0.983344 0.139466 0.107264 Zn\n0.482601 0.204230 0.157144 Zn\n0.655977 0.292188 0.867015 Zn\n0.306336 0.700294 0.874209 Zn\n0.811169 0.931484 0.303426 Zn\n0.228229 0.332559 0.554206 Zn\n0.254693 0.562889 0.765569 Zn\n0.845936 0.344258 0.245632 Zn\n0.749062 0.621535 0.825817 Zn\n0.583861 0.980193 0.347770 Zn\n0.475435 0.426500 0.423436 Zn\n0.130895 0.710546 0.508404 Zn\n0.225921 0.501848 0.287217 Zn\n0.048401 0.433812 0.115134 Zn\n0.943229 0.974248 0.049456 Zn\n0.830991 0.401809 0.023597 Zn\n0.041862 0.441061 0.626875 Zn\n0.811996 0.994500 0.630386 Zn\n0.477391 0.889947 0.088479 S\n0.488705 0.272372 0.815760 S\n0.251498 0.948694 0.441032 S\n0.637827 0.200244 0.043934 S\n0.327008 0.313529 0.410807 S\n0.220542 0.017654 0.119166 S\n0.005197 0.814793 0.132858 S\n0.714382 0.454823 0.911942 S\n0.796907 0.209301 0.828985 S\n0.957139 0.563602 0.708366 S\n0.027244 0.955502 0.894415 S\n0.504937 0.740652 0.850858 S\n0.168913 0.204097 0.964129 S\n0.575798 0.643001 0.106446 S\n0.879285 0.702904 0.346721 S\n0.786202 0.245103 0.100734 S\n0.604115 0.021279 0.823175 S\n0.003422 0.427468 0.950753 S\n0.432785 0.440666 0.595945 S\n0.428875 0.422112 0.052100 S\n0.598337 0.555172 0.374900 S\n0.820474 0.603315 0.652692 S\n0.254558 0.857481 0.566077 S\n0.866065 0.783785 0.213405 S\n0.453711 0.080344 0.284258 S\n-0.005127 0.995856 0.634209 S\n0.175712 0.551307 0.493841 S\n0.772559 0.183827 0.572658 S\n0.808230 0.497471 0.171233 S\n0.872437 0.705862 0.913678 S\n0.567176 0.609539 0.819128 S\n0.188756 0.400117 0.711955 S\n0.332424 -0.004200 0.853329 S\n0.001999 0.283812 0.197307 S\n0.072272 0.226518 0.515706 S\n0.224527 0.330660 0.300717 S\n0.467812 0.701760 0.571340 S\n0.646176 0.834166 0.298504 S\n0.704296 0.487119 0.625080 S\n0.301993 0.858107 0.783987 S\n0.497118 0.380665 0.183300 S\n0.245814 0.858244 0.317132 S\n0.093317 0.567130 0.205936 S\n0.268746 0.671370 0.035572 S\n0.738888 0.079058 0.288594 S\n-0.015107 0.957238 0.361458 S\n0.614723 0.299777 0.401418 S\n0.877400 0.415089 0.405817 S\n0.436101 0.139786 0.593940 S\n0.767072 0.933885 0.012453 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4216714506873545,
"density_atomic": 0.04227955581515802,
"volume": 2365.20933278462,
"volume_molar": 14.243623528894666,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -327.92931588,
"energy_per_atom": -3.2792931588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.77931588,
"band_gap": 0.8919999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.833000Z",
"spacegroup": 1
},
{
"id": "mp-556815",
"created_at": "2022-09-04T14:40:36.133386Z",
"structure_string": "Zn14 S14\n1.0\n1.925976 -3.335888 0.000000\n1.925976 3.335888 0.000000\n0.000000 0.000000 44.102875\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142864 Zn\n0.333333 0.666667 0.214286 Zn\n0.666667 0.333333 0.071434 Zn\n0.000000 0.000000 0.785723 Zn\n0.333333 0.666667 0.714297 Zn\n0.000000 0.000000 0.642851 Zn\n0.333333 0.666667 0.357162 Zn\n0.333333 0.666667 0.000019 Zn\n0.000000 0.000000 0.428573 Zn\n0.000000 0.000000 0.928585 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.500004 Zn\n0.333333 0.666667 0.571427 Zn\n0.333333 0.666667 0.857149 Zn\n0.333333 0.666667 0.767850 S\n0.000000 0.000000 0.982179 S\n0.000000 0.000000 0.196428 S\n0.666667 0.333333 0.339325 S\n0.000000 0.000000 0.696427 S\n0.333333 0.666667 0.410704 S\n0.333333 0.666667 0.910704 S\n0.333333 0.666667 0.267810 S\n0.666667 0.333333 0.553564 S\n0.000000 0.000000 0.839277 S\n0.333333 0.666667 0.053563 S\n0.000000 0.000000 0.482135 S\n0.333333 0.666667 0.624951 S\n0.666667 0.333333 0.124995 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9985883138713922,
"density_atomic": 0.049408173822242114,
"volume": 566.7078508251851,
"volume_molar": 12.188551598094097,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.2693847,
"energy_per_atom": -3.7596208821428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2273847,
"band_gap": 2.0421000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.555000Z",
"spacegroup": 156
},
{
"id": "mp-1245194",
"created_at": "2022-09-04T14:44:21.224689Z",
"structure_string": "Zn50 S50\n1.0\n13.020097 0.521879 0.184124\n0.540779 13.474172 0.827948\n0.194326 0.787727 14.477898\nZn S\n50 50\ndirect\n0.558033 0.950972 0.376042 Zn\n0.147438 0.609715 0.625182 Zn\n0.385402 0.667296 0.470216 Zn\n0.923926 0.321682 0.278158 Zn\n0.355363 0.558668 0.933087 Zn\n0.244490 0.002641 0.687648 Zn\n0.739380 0.095714 0.237642 Zn\n0.653730 0.532521 0.448436 Zn\n0.081655 0.413246 0.802080 Zn\n0.392276 0.225967 0.528452 Zn\n0.027492 0.889591 0.235179 Zn\n0.136491 0.004252 0.276991 Zn\n0.323955 0.841516 0.013258 Zn\n0.865940 -0.000458 0.019101 Zn\n0.032901 0.262407 0.041631 Zn\n0.188971 0.719009 0.010638 Zn\n0.074483 0.158439 0.752696 Zn\n0.621174 0.358498 0.193451 Zn\n0.877804 0.298734 0.805644 Zn\n0.512711 0.002445 0.602055 Zn\n0.642284 0.772113 0.487364 Zn\n0.397187 0.450875 0.345817 Zn\n0.611088 0.606229 0.926252 Zn\n0.373660 0.987275 0.891108 Zn\n0.648195 0.049457 0.775164 Zn\n0.651865 0.301031 0.409986 Zn\n0.788720 0.589266 0.168072 Zn\n0.976033 0.050563 0.871642 Zn\n0.862171 0.627778 0.570817 Zn\n0.887123 0.109313 0.718217 Zn\n0.232187 0.034719 0.438343 Zn\n0.571418 0.758732 0.055652 Zn\n0.999285 0.829230 0.720533 Zn\n0.197692 0.236981 0.285128 Zn\n0.443498 0.741869 0.252852 Zn\n0.209334 0.538343 0.110831 Zn\n0.495708 0.426439 0.083639 Zn\n0.107270 0.794913 0.470353 Zn\n0.837633 0.912220 0.882848 Zn\n0.665706 0.258961 0.623961 Zn\n0.159259 0.401885 0.530606 Zn\n0.194479 0.118218 0.937265 Zn\n0.192127 0.894210 0.900035 Zn\n0.942300 0.592815 0.362668 Zn\n0.175362 0.641538 0.237538 Zn\n0.703749 0.879212 0.197318 Zn\n0.848431 0.418909 0.952037 Zn\n0.338211 0.253003 0.921130 Zn\n0.913672 0.358378 0.521444 Zn\n0.810889 0.696669 0.922721 Zn\n0.184723 0.569551 0.943182 S\n0.568987 0.188867 0.522021 S\n0.241901 0.139282 0.769844 S\n-0.002150 0.720074 0.606318 S\n0.728526 0.604718 0.682559 S\n0.286531 0.078404 0.289295 S\n0.483304 0.031338 0.757069 S\n0.644320 0.939720 0.512126 S\n0.955735 0.772610 0.881333 S\n0.727793 0.195637 0.764741 S\n0.316076 0.389265 0.111952 S\n0.973075 0.240077 0.426130 S\n0.171161 0.864197 0.750254 S\n0.593449 0.669090 0.625074 S\n0.579319 0.451278 0.331274 S\n0.084413 -0.000079 0.994049 S\n0.919666 0.498913 0.241565 S\n0.602640 0.492930 0.821680 S\n0.151633 0.301454 0.927100 S\n0.738178 0.378783 0.524695 S\n0.129576 0.259491 0.441299 S\n0.770639 0.550131 0.016593 S\n0.519092 0.562348 0.557036 S\n0.963338 0.261616 0.665726 S\n0.192181 0.450154 0.682963 S\n0.909937 0.467190 0.805996 S\n0.357473 0.104183 0.004293 S\n0.592762 0.015124 0.229476 S\n0.049389 0.725852 0.326884 S\n0.852451 0.967197 0.177857 S\n0.769752 0.658880 0.429408 S\n0.670164 0.718620 0.191064 S\n0.339744 0.058970 0.555744 S\n0.477975 0.429739 0.895529 S\n0.339056 0.620823 0.320698 S\n0.079117 0.966916 0.450346 S\n0.472623 0.604597 0.033748 S\n0.251273 0.725555 0.554675 S\n-0.003276 0.502856 0.503263 S\n0.337264 0.386738 0.493576 S\n0.646433 0.777696 0.909229 S\n0.753321 0.911568 0.741086 S\n0.753121 0.251825 0.275905 S\n0.439779 0.853508 0.122257 S\n0.432739 0.332172 0.808601 S\n0.340553 0.334550 0.251129 S\n0.875090 0.246279 0.972012 S\n0.874912 0.962338 0.652817 S\n0.490421 0.796079 0.391645 S\n0.048732 0.233287 0.195686 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2025577079918195,
"density_atomic": 0.039572097823449594,
"volume": 2527.033073812481,
"volume_molar": 15.218148875674228,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -336.14580275,
"energy_per_atom": -3.3614580275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.99580275,
"band_gap": 1.2368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.910000Z",
"spacegroup": 1
},
{
"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-553880",
"created_at": "2022-09-04T14:45:35.867184Z",
"structure_string": "Zn26 S26\n1.0\n1.925984 -3.335902 0.000000\n1.925984 3.335902 0.000000\n0.000000 0.000000 81.883906\nZn S\n26 26\ndirect\n0.000000 0.000000 0.692326 Zn\n0.333333 0.666667 0.115392 Zn\n0.000000 0.000000 0.461554 Zn\n0.666667 0.333333 0.769239 Zn\n0.666667 0.333333 0.653853 Zn\n0.333333 0.666667 0.230777 Zn\n0.000000 0.000000 0.961542 Zn\n0.666667 0.333333 0.884627 Zn\n0.666667 0.333333 0.038472 Zn\n0.000000 0.000000 0.192313 Zn\n0.333333 0.666667 0.807710 Zn\n0.333333 0.666667 0.730775 Zn\n0.000000 0.000000 0.076931 Zn\n0.666667 0.333333 0.423084 Zn\n0.000000 0.000000 0.846163 Zn\n0.333333 0.666667 0.576940 Zn\n0.666667 0.333333 0.538470 Zn\n0.333333 0.666667 0.000018 Zn\n0.666667 0.333333 0.307701 Zn\n0.666667 0.333333 0.153856 Zn\n0.000000 0.000000 0.269251 Zn\n0.333333 0.666667 0.923084 Zn\n0.000000 0.000000 0.615388 Zn\n0.333333 0.666667 0.500005 Zn\n0.000000 0.000000 0.384623 Zn\n0.333333 0.666667 0.346164 Zn\n0.333333 0.666667 0.028839 S\n0.333333 0.666667 0.759585 S\n0.666667 0.333333 0.682704 S\n0.666667 0.333333 0.336530 S\n0.000000 0.000000 0.221123 S\n0.666667 0.333333 0.798087 S\n0.000000 0.000000 0.721143 S\n0.333333 0.666667 0.605759 S\n0.666667 0.333333 0.067295 S\n0.666667 0.333333 0.913453 S\n0.666667 0.333333 0.451933 S\n0.000000 0.000000 0.105759 S\n0.000000 0.000000 0.874992 S\n0.000000 0.000000 0.298065 S\n0.333333 0.666667 0.951891 S\n0.000000 0.000000 0.490370 S\n0.000000 0.000000 0.990394 S\n0.666667 0.333333 0.182683 S\n0.333333 0.666667 0.836528 S\n0.333333 0.666667 0.259630 S\n0.000000 0.000000 0.413431 S\n0.333333 0.666667 0.144223 S\n0.333333 0.666667 0.528817 S\n0.666667 0.333333 0.567320 S\n0.333333 0.666667 0.374991 S\n0.000000 0.000000 0.644197 S\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999601553996665,
"density_atomic": 0.04942069382687962,
"volume": 1052.1908126615072,
"volume_molar": 12.185463808127668,
"formula_full": "Zn26 S26",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -195.53337605,
"energy_per_atom": -3.760257231730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.45537605,
"band_gap": 2.7016,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.652000Z",
"spacegroup": 156
},
{
"id": "mp-1244986",
"created_at": "2022-09-04T14:46:26.312679Z",
"structure_string": "Zn50 S50\n1.0\n12.878218 0.223662 0.683473\n0.117256 13.580750 -0.869554\n0.786697 -0.906490 14.310592\nZn S\n50 50\ndirect\n0.302774 0.786708 0.919813 Zn\n0.350988 0.285445 0.070498 Zn\n0.530714 0.220002 0.010407 Zn\n0.509563 0.289486 0.673803 Zn\n0.152863 0.075207 0.212392 Zn\n0.004206 0.538672 0.513217 Zn\n0.211181 0.019143 0.772985 Zn\n0.612761 0.042272 0.195127 Zn\n0.093204 0.157544 0.878280 Zn\n0.469662 0.965497 0.736016 Zn\n0.798303 0.465639 0.187552 Zn\n0.650207 0.754225 0.071702 Zn\n0.829246 0.830985 0.148260 Zn\n0.933048 0.986414 0.047987 Zn\n0.091234 0.636135 0.095226 Zn\n0.649437 0.504224 0.049235 Zn\n0.245233 0.174913 0.568338 Zn\n0.117535 0.812156 0.286133 Zn\n0.722993 0.053830 0.423029 Zn\n0.016876 0.051971 0.670864 Zn\n0.031361 0.194981 0.102006 Zn\n0.514395 0.902033 0.400663 Zn\n0.840460 0.207709 0.269620 Zn\n0.707765 0.258405 0.557817 Zn\n0.236320 0.067926 0.941105 Zn\n0.300414 0.716896 0.676846 Zn\n0.972433 0.812526 0.996991 Zn\n0.403228 0.654708 0.001820 Zn\n0.769927 0.230601 0.010055 Zn\n0.706802 0.886199 0.443912 Zn\n0.294010 0.786244 0.099216 Zn\n0.215962 0.492772 0.588581 Zn\n0.565956 0.770493 0.498334 Zn\n0.224154 0.329522 0.355766 Zn\n0.517707 0.163243 0.439025 Zn\n0.930384 0.794673 0.476995 Zn\n0.519492 0.322901 0.179657 Zn\n0.785218 0.455054 0.678407 Zn\n0.028795 0.350462 0.772578 Zn\n0.549778 0.607031 0.315961 Zn\n0.307277 0.546704 0.270444 Zn\n0.482315 0.513518 0.493282 Zn\n0.249041 0.342323 0.829709 Zn\n0.863094 0.630194 0.262690 Zn\n0.607612 0.058540 0.795361 Zn\n0.784416 0.649641 0.538801 Zn\n0.044104 0.451286 0.056933 Zn\n0.898743 0.578477 0.086310 Zn\n0.214934 0.584660 0.854124 Zn\n0.176864 0.836022 0.545189 Zn\n0.775257 0.824839 0.569903 S\n0.962467 0.082211 0.208528 S\n0.422138 0.831929 0.617739 S\n0.930976 0.137257 0.980299 S\n0.347435 0.094002 0.678397 S\n0.219871 0.163172 0.082244 S\n0.898722 0.367950 0.273051 S\n0.974934 0.756094 0.203762 S\n0.660899 0.199340 0.156458 S\n0.880499 0.582211 0.645267 S\n0.577608 0.142292 0.582138 S\n0.630128 0.408430 0.633110 S\n0.363992 0.281896 0.475776 S\n0.128400 0.719646 0.955273 S\n0.387749 0.602031 0.399182 S\n0.710936 0.218178 0.393710 S\n0.367128 0.659539 0.797282 S\n0.219881 0.664808 0.207035 S\n0.102598 0.914034 0.697834 S\n0.627819 0.604392 0.469803 S\n0.799948 0.404847 0.017816 S\n0.844886 0.085964 0.659621 S\n0.658168 0.192993 0.890080 S\n0.242688 0.157263 0.326993 S\n0.578010 0.626446 0.980996 S\n0.106116 0.199525 0.693072 S\n0.609429 0.470459 0.207242 S\n0.117345 0.405082 0.483970 S\n0.366745 0.391659 0.945400 S\n0.925290 0.627192 0.410596 S\n0.041997 0.351456 0.188265 S\n0.830748 0.697166 0.009556 S\n0.586420 0.753436 0.248076 S\n0.179571 0.665641 0.585162 S\n0.196154 0.911077 0.182609 S\n0.167206 0.460095 0.745018 S\n0.698195 0.922278 0.088183 S\n0.380849 0.218861 0.773285 S\n0.391193 0.401595 0.575479 S\n0.735269 0.775148 0.288759 S\n0.335756 0.377240 0.227360 S\n0.088101 0.332242 0.921577 S\n0.347727 0.905325 0.521388 S\n0.490153 0.038110 0.320926 S\n0.853117 0.328820 0.753852 S\n0.344859 0.938316 0.873214 S\n0.866621 0.226131 0.627573 S\n0.069401 0.879561 0.438682 S\n0.191161 0.083878 0.440768 S\n0.282281 0.524529 0.991318 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2569784110089994,
"density_atomic": 0.04024454203204033,
"volume": 2484.8089939844735,
"volume_molar": 14.963869523488494,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.52327799,
"energy_per_atom": -3.3352327799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.37327799,
"band_gap": 1.4153000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.454000Z",
"spacegroup": 1
}
]
}