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=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=49",
"results": [
{
"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-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-555782",
"created_at": "2022-09-04T14:40:27.220089Z",
"structure_string": "Zn20 S20\n1.0\n1.926850 -3.337402 0.000000\n1.926850 3.337402 0.000000\n0.000000 0.000000 62.987382\nZn S\n20 20\ndirect\n0.333333 0.666667 0.450014 Zn\n0.333333 0.666667 0.949997 Zn\n0.000000 0.000000 0.849999 Zn\n0.666667 0.333333 0.400000 Zn\n0.666667 0.333333 0.900014 Zn\n0.000000 0.000000 0.300003 Zn\n0.333333 0.666667 0.349998 Zn\n0.666667 0.333333 0.699998 Zn\n0.666667 0.333333 0.100002 Zn\n0.666667 0.333333 0.550003 Zn\n0.000000 0.000000 0.650003 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.200003 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.600003 Zn\n0.000000 0.000000 0.500002 Zn\n0.666667 0.333333 0.250003 Zn\n0.666667 0.333333 0.800009 Zn\n0.333333 0.666667 0.750000 Zn\n0.000000 0.000000 0.337497 S\n0.666667 0.333333 0.837465 S\n0.666667 0.333333 0.137496 S\n0.333333 0.666667 0.637496 S\n0.666667 0.333333 0.587498 S\n0.333333 0.666667 0.987466 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.087496 S\n0.666667 0.333333 0.737467 S\n0.666667 0.333333 0.937495 S\n0.666667 0.333333 0.437528 S\n0.666667 0.333333 0.287497 S\n0.333333 0.666667 0.237497 S\n0.000000 0.000000 0.537496 S\n0.000000 0.000000 0.887528 S\n0.333333 0.666667 0.487495 S\n0.333333 0.666667 0.387467 S\n0.333333 0.666667 0.787528 S\n0.000000 0.000000 0.687497 S\n0.000000 0.000000 0.187496 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9960222607213685,
"density_atomic": 0.04937646663207361,
"volume": 810.1025190412691,
"volume_molar": 12.196378499242758,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.41162108,
"energy_per_atom": -3.760290527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.35162108,
"band_gap": 2.0638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.510000Z",
"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-680087",
"created_at": "2022-09-04T14:40:33.540617Z",
"structure_string": "Zn44 S44\n1.0\n1.926722 -3.337180 0.000000\n1.926722 3.337180 0.000000\n0.000000 0.000000 138.503726\nZn S\n44 44\ndirect\n0.000000 0.000000 0.386360 Zn\n0.666667 0.333333 0.159093 Zn\n0.000000 0.000000 0.250002 Zn\n0.666667 0.333333 0.227272 Zn\n0.333333 0.666667 0.659093 Zn\n0.333333 0.666667 0.272731 Zn\n0.666667 0.333333 0.477270 Zn\n0.000000 0.000000 0.113640 Zn\n0.333333 0.666667 0.068183 Zn\n0.666667 0.333333 0.750002 Zn\n0.666667 0.333333 0.363640 Zn\n0.666667 0.333333 0.681820 Zn\n0.000000 0.000000 0.886364 Zn\n0.333333 0.666667 0.795452 Zn\n0.666667 0.333333 0.409095 Zn\n0.333333 0.666667 0.340910 Zn\n0.333333 0.666667 0.590910 Zn\n0.666667 0.333333 0.090910 Zn\n0.333333 0.666667 0.136362 Zn\n0.000000 0.000000 0.500005 Zn\n0.000000 0.000000 0.045452 Zn\n0.333333 0.666667 0.931820 Zn\n0.000000 0.000000 0.636362 Zn\n0.666667 0.333333 0.977272 Zn\n0.333333 0.666667 0.863638 Zn\n0.666667 0.333333 0.545452 Zn\n0.000000 0.000000 0.318183 Zn\n0.000000 0.000000 0.840910 Zn\n0.000000 0.000000 0.704549 Zn\n0.333333 0.666667 0.727272 Zn\n0.666667 0.333333 0.022733 Zn\n0.666667 0.333333 0.295452 Zn\n0.333333 0.666667 0.204550 Zn\n0.000000 0.000000 0.181820 Zn\n0.333333 0.666667 0.431820 Zn\n0.666667 0.333333 0.818183 Zn\n0.000000 0.000000 0.568183 Zn\n0.000000 0.000000 0.954550 Zn\n0.000000 0.000000 0.772731 Zn\n0.666667 0.333333 0.613640 Zn\n0.000000 0.000000 0.454542 Zn\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.522731 Zn\n0.666667 0.333333 0.909093 Zn\n0.666667 0.333333 0.176137 S\n0.333333 0.666667 0.448861 S\n0.666667 0.333333 0.426136 S\n0.666667 0.333333 0.767047 S\n0.000000 0.000000 0.653408 S\n0.000000 0.000000 0.267047 S\n0.666667 0.333333 0.835227 S\n0.333333 0.666667 0.880687 S\n0.333333 0.666667 0.676136 S\n0.666667 0.333333 0.380672 S\n0.000000 0.000000 0.903407 S\n0.000000 0.000000 0.857943 S\n0.666667 0.333333 0.107951 S\n0.333333 0.666667 0.357951 S\n0.666667 0.333333 0.562498 S\n0.666667 0.333333 0.994309 S\n0.333333 0.666667 0.289770 S\n0.000000 0.000000 0.471580 S\n0.333333 0.666667 0.539770 S\n0.666667 0.333333 0.312498 S\n0.333333 0.666667 0.812498 S\n0.000000 0.000000 0.198861 S\n0.333333 0.666667 0.948862 S\n0.666667 0.333333 0.926137 S\n0.333333 0.666667 0.744318 S\n0.333333 0.666667 0.607951 S\n0.333333 0.666667 0.017054 S\n0.000000 0.000000 0.335227 S\n0.666667 0.333333 0.630680 S\n0.666667 0.333333 0.039769 S\n0.666667 0.333333 0.698861 S\n0.333333 0.666667 0.153407 S\n0.000000 0.000000 0.789771 S\n0.000000 0.000000 0.062498 S\n0.000000 0.000000 0.403416 S\n0.000000 0.000000 0.585227 S\n0.333333 0.666667 0.221590 S\n0.000000 0.000000 0.517046 S\n0.000000 0.000000 0.971589 S\n0.000000 0.000000 0.130680 S\n0.666667 0.333333 0.494325 S\n0.333333 0.666667 0.085228 S\n0.666667 0.333333 0.244318 S\n0.000000 0.000000 0.721589 S\n",
"nsites": 88,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9985305758958507,
"density_atomic": 0.049407460388473066,
"volume": 1781.10753534158,
"volume_molar": 12.188727598322352,
"formula_full": "Zn44 S44",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.93679415,
"energy_per_atom": -3.7606453880681823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.80479415,
"band_gap": 2.0198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.612000Z",
"spacegroup": 156
},
{
"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-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-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-1196782",
"created_at": "2022-09-04T14:39:20.376672Z",
"structure_string": "Zn18 S18\n1.0\n-1.936990 -3.354965 0.000000\n1.936990 -3.354965 0.000000\n0.000000 -2.236643 56.324724\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000018 Zn\n0.944441 0.944441 0.166677 Zn\n0.888885 0.888885 0.333344 Zn\n0.833328 0.833328 0.500016 Zn\n0.777778 0.777778 0.666667 Zn\n0.722217 0.722217 0.833349 Zn\n0.648151 0.648151 0.055547 Zn\n0.592587 0.592587 0.222238 Zn\n0.537036 0.537036 0.388892 Zn\n0.481473 0.481473 0.555581 Zn\n0.407408 0.407408 0.777776 Zn\n0.351849 0.351849 0.944454 Zn\n0.296299 0.296299 0.111102 Zn\n0.240738 0.240738 0.277787 Zn\n0.185187 0.185187 0.444439 Zn\n0.129626 0.129626 0.611122 Zn\n0.092585 0.092585 0.722244 Zn\n0.037035 0.037035 0.888895 Zn\n0.986118 0.986118 0.041645 S\n0.930562 0.930562 0.208314 S\n0.875009 0.875009 0.374972 S\n0.819457 0.819457 0.541629 S\n0.763885 0.763885 0.708344 S\n0.708349 0.708349 0.874954 S\n0.634270 0.634270 0.097191 S\n0.578712 0.578712 0.263865 S\n0.523161 0.523161 0.430517 S\n0.467607 0.467607 0.597178 S\n0.393530 0.393530 0.819409 S\n0.337961 0.337961 0.986117 S\n0.282418 0.282418 0.152745 S\n0.226861 0.226861 0.319418 S\n0.171312 0.171312 0.486064 S\n0.115770 0.115770 0.652689 S\n0.078710 0.078710 0.763869 S\n0.023179 0.023179 0.930463 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.979843096537789,
"density_atomic": 0.049176550338238666,
"volume": 732.0562290845999,
"volume_molar": 12.245960154950739,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.97523655999998,
"energy_per_atom": -3.7493121266666662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.92123656,
"band_gap": 1.9864,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.268000Z",
"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-556732",
"created_at": "2022-09-04T14:45:19.991825Z",
"structure_string": "Zn20 S20\n1.0\n1.926844 -3.337392 0.000000\n1.926844 3.337392 0.000000\n0.000000 0.000000 62.987341\nZn S\n20 20\ndirect\n0.333333 0.666667 0.050003 Zn\n0.666667 0.333333 0.800003 Zn\n0.333333 0.666667 0.700000 Zn\n0.000000 0.000000 0.299999 Zn\n0.666667 0.333333 0.350014 Zn\n0.666667 0.333333 0.499998 Zn\n0.666667 0.333333 0.950000 Zn\n0.666667 0.333333 0.100003 Zn\n0.000000 0.000000 0.649997 Zn\n0.333333 0.666667 0.550000 Zn\n0.666667 0.333333 0.600014 Zn\n0.000000 0.000000 0.000014 Zn\n0.000000 0.000000 0.450003 Zn\n0.333333 0.666667 0.400003 Zn\n0.000000 0.000000 0.899998 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.850003 Zn\n0.333333 0.666667 0.200003 Zn\n0.000000 0.000000 0.750014 Zn\n0.666667 0.333333 0.249998 Zn\n0.000000 0.000000 0.337528 S\n0.666667 0.333333 0.837497 S\n0.000000 0.000000 0.937467 S\n0.333333 0.666667 0.887497 S\n0.666667 0.333333 0.287467 S\n0.333333 0.666667 0.587528 S\n0.333333 0.666667 0.087497 S\n0.000000 0.000000 0.037495 S\n0.000000 0.000000 0.787495 S\n0.666667 0.333333 0.387495 S\n0.333333 0.666667 0.737528 S\n0.333333 0.666667 0.237497 S\n0.000000 0.000000 0.487497 S\n0.666667 0.333333 0.987528 S\n0.666667 0.333333 0.537467 S\n0.666667 0.333333 0.637495 S\n0.666667 0.333333 0.137496 S\n0.000000 0.000000 0.687466 S\n0.333333 0.666667 0.437496 S\n0.000000 0.000000 0.187496 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996049278585672,
"density_atomic": 0.04937680047572817,
"volume": 810.097041821544,
"volume_molar": 12.196296037772361,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.41165305,
"energy_per_atom": -3.7602913262500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.35165305,
"band_gap": 2.0239000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.030000Z",
"spacegroup": 156
},
{
"id": "mp-555214",
"created_at": "2022-09-04T14:48:29.510168Z",
"structure_string": "Zn26 S26\n1.0\n1.924387 -3.333137 0.000000\n1.924387 3.333137 0.000000\n0.000000 0.000000 81.845997\nZn S\n26 26\ndirect\n0.000000 0.000000 0.692292 Zn\n0.333333 0.666667 0.115374 Zn\n0.333333 0.666667 0.307700 Zn\n0.333333 0.666667 0.923046 Zn\n0.000000 0.000000 0.961522 Zn\n0.666667 0.333333 0.884604 Zn\n0.666667 0.333333 0.384601 Zn\n0.666667 0.333333 0.269217 Zn\n0.000000 0.000000 0.461522 Zn\n0.333333 0.666667 0.807756 Zn\n0.333333 0.666667 0.730938 Zn\n0.000000 0.000000 0.076912 Zn\n0.000000 0.000000 0.346147 Zn\n0.000000 0.000000 0.846153 Zn\n0.333333 0.666667 0.653813 Zn\n0.333333 0.666667 0.000015 Zn\n0.666667 0.333333 0.615392 Zn\n0.666667 0.333333 0.153832 Zn\n0.666667 0.333333 0.038455 Zn\n0.000000 0.000000 0.576908 Zn\n0.666667 0.333333 0.538435 Zn\n0.333333 0.666667 0.230739 Zn\n0.333333 0.666667 0.500012 Zn\n0.000000 0.000000 0.192292 Zn\n0.333333 0.666667 0.423046 Zn\n0.000000 0.000000 0.769751 Zn\n0.333333 0.666667 0.028874 S\n0.333333 0.666667 0.759995 S\n0.333333 0.666667 0.451898 S\n0.666667 0.333333 0.644242 S\n0.666667 0.333333 0.796897 S\n0.000000 0.000000 0.221156 S\n0.000000 0.000000 0.721219 S\n0.666667 0.333333 0.067319 S\n0.000000 0.000000 0.105782 S\n0.000000 0.000000 0.375015 S\n0.333333 0.666667 0.682668 S\n0.000000 0.000000 0.990428 S\n0.666667 0.333333 0.298114 S\n0.333333 0.666667 0.144243 S\n0.666667 0.333333 0.182700 S\n0.000000 0.000000 0.875026 S\n0.333333 0.666667 0.336557 S\n0.333333 0.666667 0.836589 S\n0.666667 0.333333 0.413464 S\n0.333333 0.666667 0.528866 S\n0.333333 0.666667 0.951899 S\n0.666667 0.333333 0.567281 S\n0.666667 0.333333 0.913466 S\n0.000000 0.000000 0.490428 S\n0.333333 0.666667 0.259591 S\n0.000000 0.000000 0.605811 S\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.008096930154903,
"density_atomic": 0.04952566612934333,
"volume": 1049.960637867941,
"volume_molar": 12.159636064807936,
"formula_full": "Zn26 S26",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -194.85409909,
"energy_per_atom": -3.747194213269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.77609909,
"band_gap": 1.5972999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0189554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.104000Z",
"spacegroup": 156
}
]
}