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=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=12139",
"results": [
{
"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-1245201",
"created_at": "2022-09-04T14:45:39.722637Z",
"structure_string": "Zn50 S50\n1.0\n13.572065 -0.630150 -0.213415\n-0.630625 13.177225 1.113786\n-0.222383 1.059222 13.306851\nZn S\n50 50\ndirect\n0.916152 0.103212 0.651241 Zn\n0.221914 0.455207 0.653055 Zn\n0.850852 0.129362 0.038678 Zn\n0.645054 0.481708 0.572138 Zn\n0.119232 0.883578 0.771450 Zn\n0.449101 0.087542 0.288874 Zn\n0.838680 0.557219 0.336523 Zn\n0.442423 0.929461 0.222343 Zn\n0.551621 0.557293 0.823657 Zn\n0.689579 0.954526 0.121367 Zn\n0.867184 0.378360 0.534293 Zn\n0.431810 0.999399 0.857071 Zn\n0.107314 0.698192 0.209297 Zn\n0.958329 0.238100 0.830402 Zn\n0.558849 0.720992 0.476280 Zn\n0.502224 0.698014 0.045286 Zn\n0.168191 0.693733 0.881033 Zn\n0.147187 0.873851 0.359756 Zn\n0.256457 0.250575 0.148306 Zn\n0.306662 0.539673 0.209791 Zn\n0.086058 0.293130 0.975708 Zn\n0.245874 0.113521 0.936085 Zn\n0.621272 0.283738 0.466945 Zn\n0.597714 0.863971 0.764188 Zn\n0.418336 0.652688 0.616649 Zn\n0.959862 0.700087 0.958571 Zn\n0.483022 0.024509 0.553583 Zn\n0.557647 0.491227 0.274564 Zn\n0.823368 0.269980 0.295015 Zn\n0.353079 0.255560 0.862057 Zn\n0.018909 0.779539 0.502769 Zn\n0.718718 0.903418 0.625607 Zn\n0.058288 0.130522 0.229249 Zn\n0.539332 0.307053 0.090953 Zn\n0.756256 0.364848 0.915175 Zn\n0.263145 0.815183 0.049597 Zn\n0.670322 0.917536 0.370750 Zn\n0.140687 0.223538 0.637596 Zn\n0.153670 0.734470 0.687650 Zn\n0.932860 0.409712 0.109433 Zn\n0.721317 0.739039 0.756218 Zn\n0.653815 0.721740 0.220590 Zn\n0.396389 0.386533 0.465680 Zn\n0.261038 0.711933 0.400076 Zn\n0.097198 0.383455 0.287382 Zn\n0.234009 0.534055 0.939037 Zn\n0.879851 0.928563 0.218177 Zn\n0.974325 0.421900 0.863921 Zn\n0.089086 0.612763 0.462030 Zn\n0.957135 0.830883 0.656916 Zn\n0.549282 0.847993 0.126101 S\n0.520073 0.275849 0.836206 S\n0.229293 0.995662 0.455042 S\n0.686858 0.333823 0.174626 S\n0.234157 0.349562 0.539234 S\n0.133835 0.135290 0.058302 S\n0.966298 0.749276 0.124552 S\n0.830336 0.478844 0.773117 S\n0.792309 0.205474 0.886613 S\n0.116992 0.575816 0.640952 S\n0.110939 0.825753 0.955082 S\n0.561991 0.714361 0.878587 S\n0.191718 0.402546 0.069671 S\n0.612059 0.592709 0.130888 S\n0.924058 0.554821 0.486882 S\n0.742702 0.035900 0.256487 S\n0.535668 0.020785 0.733229 S\n0.004152 0.531884 0.980757 S\n0.414798 0.501226 0.729837 S\n0.577920 0.388453 0.919108 S\n0.680526 0.481455 0.395034 S\n0.614747 0.626434 0.648676 S\n0.132882 0.070529 0.765642 S\n0.853300 0.726462 0.233235 S\n0.410434 0.194207 0.130617 S\n0.871558 0.970553 0.569060 S\n0.406691 0.631559 0.447966 S\n0.782328 0.237396 0.465344 S\n0.767833 0.436738 0.064941 S\n0.883975 0.729737 0.798102 S\n0.294948 0.431449 0.820212 S\n0.988141 0.060254 0.821512 S\n0.346823 0.973967 0.994621 S\n0.921683 0.222021 0.158114 S\n0.981457 0.271092 0.643816 S\n0.173101 0.236630 0.305448 S\n0.309209 0.786875 0.615087 S\n0.697000 0.746089 0.381926 S\n0.762295 0.384258 0.673426 S\n0.312621 0.948313 0.583177 S\n0.400621 0.416613 0.290304 S\n0.243696 0.821675 0.232079 S\n0.166560 0.553562 0.305069 S\n0.332888 0.655615 0.061398 S\n0.577032 0.896725 0.512692 S\n0.010695 0.968264 0.319568 S\n0.521332 0.347451 0.576885 S\n0.934058 0.424625 0.279302 S\n0.485746 0.162943 0.428162 S\n0.836491 0.954673 0.044575 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4318424060660697,
"density_atomic": 0.04240523225190109,
"volume": 2358.199559100796,
"volume_molar": 14.20140968507493,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.33188817,
"energy_per_atom": -3.3133188817000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.18188817,
"band_gap": 0.8690999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.459000Z",
"spacegroup": 1
},
{
"id": "mp-561286",
"created_at": "2022-09-04T14:44:24.862402Z",
"structure_string": "Zn20 S20\n1.0\n1.926934 -3.337548 0.000000\n1.926934 3.337548 0.000000\n0.000000 0.000000 62.971045\nZn S\n20 20\ndirect\n0.000000 0.000000 0.400003 Zn\n0.333333 0.666667 0.449998 Zn\n0.666667 0.333333 0.200003 Zn\n0.666667 0.333333 0.650003 Zn\n0.333333 0.666667 0.700003 Zn\n0.000000 0.000000 0.600003 Zn\n0.666667 0.333333 0.949998 Zn\n0.000000 0.000000 0.100003 Zn\n0.666667 0.333333 0.350003 Zn\n0.666667 0.333333 0.050014 Zn\n0.000000 0.000000 0.900003 Zn\n0.333333 0.666667 0.550014 Zn\n0.000000 0.000000 0.250003 Zn\n0.333333 0.666667 0.850003 Zn\n0.000000 0.000000 0.750003 Zn\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.150003 Zn\n0.666667 0.333333 0.800003 Zn\n0.333333 0.666667 0.300003 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.237497 S\n0.666667 0.333333 0.837497 S\n0.333333 0.666667 0.887497 S\n0.333333 0.666667 0.337497 S\n0.000000 0.000000 0.787496 S\n0.666667 0.333333 0.087495 S\n0.333333 0.666667 0.487467 S\n0.000000 0.000000 0.287496 S\n0.000000 0.000000 0.137496 S\n0.666667 0.333333 0.687497 S\n0.333333 0.666667 0.037529 S\n0.666667 0.333333 0.987467 S\n0.666667 0.333333 0.537529 S\n0.666667 0.333333 0.387497 S\n0.333333 0.666667 0.737497 S\n0.333333 0.666667 0.187497 S\n0.000000 0.000000 0.637496 S\n0.333333 0.666667 0.587495 S\n0.000000 0.000000 0.937496 S\n0.000000 0.000000 0.437496 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996709891000088,
"density_atomic": 0.049384963269804114,
"volume": 809.9631416443223,
"volume_molar": 12.194280123484816,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.4222001,
"energy_per_atom": -3.7605550025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.3622001,
"band_gap": 2.0626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.772000Z",
"spacegroup": 186
},
{
"id": "mp-1198139",
"created_at": "2022-09-04T14:44:18.837324Z",
"structure_string": "Zn18 S18\n1.0\n-1.937764 -3.356306 0.000000\n1.937764 -3.356306 0.000000\n0.000000 -2.237537 56.504226\nZn S\n18 18\ndirect\n0.999993 0.999993 0.000022 Zn\n0.944436 0.944436 0.166692 Zn\n0.888880 0.888880 0.333361 Zn\n0.851843 0.851843 0.444470 Zn\n0.796290 0.796290 0.611130 Zn\n0.759248 0.759248 0.722255 Zn\n0.722211 0.722211 0.833367 Zn\n0.648147 0.648147 0.055560 Zn\n0.592582 0.592582 0.222255 Zn\n0.537033 0.537033 0.388902 Zn\n0.481473 0.481473 0.555582 Zn\n0.407405 0.407405 0.777786 Zn\n0.351847 0.351847 0.944459 Zn\n0.296296 0.296296 0.111112 Zn\n0.240731 0.240731 0.277808 Zn\n0.166664 0.166664 0.500007 Zn\n0.111102 0.111102 0.666694 Zn\n0.037033 0.037033 0.888900 Zn\n0.986123 0.986123 0.041630 S\n0.930567 0.930567 0.208299 S\n0.875025 0.875025 0.374926 S\n0.837975 0.837975 0.486074 S\n0.782440 0.782440 0.652679 S\n0.745398 0.745398 0.763806 S\n0.708348 0.708348 0.874957 S\n0.634274 0.634274 0.097178 S\n0.578718 0.578718 0.263846 S\n0.523154 0.523154 0.430539 S\n0.467610 0.467610 0.597170 S\n0.393526 0.393526 0.819422 S\n0.337966 0.337966 0.986102 S\n0.282423 0.282423 0.152730 S\n0.226869 0.226869 0.319394 S\n0.152795 0.152795 0.541615 S\n0.097230 0.097230 0.708310 S\n0.023176 0.023176 0.930472 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9640309111707306,
"density_atomic": 0.04898116858302897,
"volume": 734.9763397125912,
"volume_molar": 12.294808258385563,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96404936,
"energy_per_atom": -3.749001371111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.91004936000002,
"band_gap": 1.9919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.273000Z",
"spacegroup": 160
},
{
"id": "mp-557151",
"created_at": "2022-09-04T14:44:57.861823Z",
"structure_string": "Zn8 S8\n1.0\n25.179718 -1.927487 0.000000\n25.179718 1.927487 0.000000\n25.032170 0.000000 3.335243\nZn S\n8 8\ndirect\n0.708324 0.708324 0.708324 Zn\n0.416642 0.416642 0.416642 Zn\n0.999990 0.999990 0.999990 Zn\n0.124992 0.124992 0.124992 Zn\n0.249988 0.249988 0.249988 Zn\n0.499989 0.499989 0.499989 Zn\n0.874987 0.874987 0.874987 Zn\n0.624974 0.624974 0.624974 Zn\n0.843763 0.843763 0.843763 S\n0.385431 0.385431 0.385431 S\n0.093744 0.093744 0.093744 S\n0.218765 0.218765 0.218765 S\n0.468784 0.468784 0.468784 S\n0.677117 0.677117 0.677117 S\n0.593763 0.593763 0.593763 S\n0.968741 0.968741 0.968741 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999706062511964,
"density_atomic": 0.049421985176347105,
"volume": 323.74255997424905,
"volume_molar": 12.185145413547938,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -59.99420575,
"energy_per_atom": -3.749637859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.97020575,
"band_gap": 2.0574,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.335000Z",
"spacegroup": 160
},
{
"id": "mp-561118",
"created_at": "2022-09-04T14:45:10.016412Z",
"structure_string": "Zn8 S8\n1.0\n1.926703 -3.337148 0.000000\n1.926703 3.337148 0.000000\n0.000000 0.000000 25.189619\nZn S\n8 8\ndirect\n0.333333 0.666667 0.750007 Zn\n0.333333 0.666667 0.125006 Zn\n0.000000 0.000000 0.000016 Zn\n0.666667 0.333333 0.875046 Zn\n0.666667 0.333333 0.250007 Zn\n0.333333 0.666667 0.375046 Zn\n0.000000 0.000000 0.500016 Zn\n0.666667 0.333333 0.625006 Zn\n0.000000 0.000000 0.593784 S\n0.666667 0.333333 0.968779 S\n0.333333 0.666667 0.218714 S\n0.666667 0.333333 0.343848 S\n0.333333 0.666667 0.843848 S\n0.333333 0.666667 0.468779 S\n0.666667 0.333333 0.718714 S\n0.000000 0.000000 0.093784 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9974775843503942,
"density_atomic": 0.049394449199216386,
"volume": 323.9230370900427,
"volume_molar": 12.191938279768364,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -60.16133882,
"energy_per_atom": -3.76008367625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.13733882,
"band_gap": 2.0338,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.944000Z",
"spacegroup": 186
},
{
"id": "mp-1244890",
"created_at": "2022-09-04T14:44:59.687000Z",
"structure_string": "Zn50 S50\n1.0\n12.311392 0.849521 0.332694\n0.828394 15.298600 0.796408\n0.285984 0.781466 13.385105\nZn S\n50 50\ndirect\n0.446879 0.902803 0.836750 Zn\n0.448883 0.252349 0.101036 Zn\n0.669199 0.046606 0.937017 Zn\n0.668535 0.325693 0.935201 Zn\n0.059395 0.329773 0.300818 Zn\n0.759559 0.261263 0.569030 Zn\n0.631699 0.840544 0.601994 Zn\n0.902928 0.968620 0.101374 Zn\n0.315676 0.100303 0.598469 Zn\n0.594245 0.783132 0.883048 Zn\n0.616493 0.458160 0.549231 Zn\n0.655246 0.072163 0.190800 Zn\n0.608356 0.577344 0.022063 Zn\n0.976235 0.027931 0.904226 Zn\n0.235063 0.627238 0.934338 Zn\n0.599123 0.405567 0.289506 Zn\n0.118505 0.975702 0.419459 Zn\n0.102161 0.694875 0.211010 Zn\n0.936259 0.058581 0.378882 Zn\n0.190756 0.007736 0.706929 Zn\n0.895006 0.405089 0.898062 Zn\n0.749771 0.232065 0.756931 Zn\n0.798846 0.366402 0.321335 Zn\n0.628655 0.059694 0.474348 Zn\n0.285868 0.111800 0.937773 Zn\n0.241421 0.762950 0.640637 Zn\n0.916534 0.769334 0.725904 Zn\n0.534197 0.746104 0.146722 Zn\n0.842237 0.979269 0.617666 Zn\n0.495808 0.255034 0.802686 Zn\n0.303391 0.821243 0.306402 Zn\n0.974759 0.437092 0.520744 Zn\n0.083760 0.641071 0.506816 Zn\n0.314951 0.261332 0.334053 Zn\n0.194234 0.228104 0.161339 Zn\n0.446813 0.904712 0.430099 Zn\n0.668045 0.249649 0.324017 Zn\n0.538024 0.531029 0.797123 Zn\n0.178587 0.191731 0.699821 Zn\n0.356545 0.508541 0.560234 Zn\n0.485840 0.585409 0.281264 Zn\n0.413194 0.741182 0.819522 Zn\n0.238900 0.389580 0.562735 Zn\n0.978572 0.554167 0.334386 Zn\n0.932351 0.226065 0.668927 Zn\n0.165533 0.860488 0.947610 Zn\n0.995872 0.632022 0.028241 Zn\n0.783932 0.627872 0.828481 Zn\n0.168187 0.306255 0.907496 Zn\n0.994758 0.842657 0.578370 Zn\n0.625414 0.129651 0.795576 S\n0.079179 0.970713 0.039275 S\n0.407720 0.272426 0.475551 S\n0.837521 0.267641 0.906375 S\n0.065069 0.326846 0.648243 S\n0.133280 0.189799 0.018646 S\n0.306249 0.337351 0.174525 S\n0.668156 0.715000 0.029481 S\n0.826514 0.028642 0.234567 S\n0.714967 0.500466 0.886481 S\n0.514194 0.567047 0.634267 S\n0.450338 0.764115 0.640943 S\n0.543798 0.184356 0.247459 S\n0.439233 0.605358 0.917860 S\n0.220751 0.623667 0.608993 S\n0.761945 0.155902 0.448907 S\n0.404732 0.909468 0.624439 S\n0.315822 0.643064 0.207315 S\n0.221782 0.760280 0.818564 S\n0.716586 0.762842 0.739309 S\n0.131839 0.504052 0.989565 S\n0.604478 0.330249 0.671073 S\n0.032011 0.098736 0.756556 S\n0.156225 0.191180 0.330702 S\n0.345457 0.771632 0.147788 S\n0.279180 0.978410 0.864777 S\n0.491045 0.476048 0.416850 S\n0.922339 0.593440 0.496517 S\n0.492034 0.336120 0.945888 S\n0.798052 0.399941 0.488150 S\n0.073593 0.445216 0.869625 S\n0.947312 0.660320 0.860369 S\n0.581473 0.706859 0.311018 S\n0.921222 0.367218 0.196694 S\n0.138340 0.747167 0.360943 S\n0.109660 0.437744 0.388481 S\n0.550826 0.016826 0.072848 S\n0.825161 0.954650 0.949525 S\n0.305336 0.233579 0.806472 S\n0.448654 0.748035 0.405883 S\n0.539724 0.493033 0.152106 S\n0.530014 0.967542 0.683411 S\n0.295452 0.965530 0.340120 S\n0.405383 0.105458 0.070679 S\n0.632977 0.915275 0.442290 S\n0.133380 0.726222 0.040894 S\n0.159000 0.909437 0.593721 S\n0.016759 0.851505 0.396279 S\n0.473327 0.146818 0.538771 S\n0.933873 0.644471 0.195899 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2334153750489234,
"density_atomic": 0.039953387633260035,
"volume": 2502.9166717455746,
"volume_molar": 15.072916507802566,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.23095126,
"energy_per_atom": -3.3123095125999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.08095126,
"band_gap": 0.8751000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.116000Z",
"spacegroup": 1
},
{
"id": "mp-556152",
"created_at": "2022-09-04T14:47:25.020832Z",
"structure_string": "Zn18 S18\n1.0\n1.926980 -3.337627 0.000000\n1.926980 3.337627 0.000000\n0.000000 0.000000 56.689445\nZn S\n18 18\ndirect\n0.000000 0.000000 0.166668 Zn\n0.666667 0.333333 0.277774 Zn\n0.000000 0.000000 0.388891 Zn\n0.333333 0.666667 0.333344 Zn\n0.333333 0.666667 0.055561 Zn\n0.333333 0.666667 0.611125 Zn\n0.666667 0.333333 0.111113 Zn\n0.000000 0.000000 0.000013 Zn\n0.666667 0.333333 0.444443 Zn\n0.333333 0.666667 0.222217 Zn\n0.000000 0.000000 0.555558 Zn\n0.000000 0.000000 0.722219 Zn\n0.666667 0.333333 0.777792 Zn\n0.666667 0.333333 0.944439 Zn\n0.333333 0.666667 0.833333 Zn\n0.666667 0.333333 0.666662 Zn\n0.333333 0.666667 0.499996 Zn\n0.000000 0.000000 0.888886 Zn\n0.666667 0.333333 0.708298 S\n0.333333 0.666667 0.874999 S\n0.333333 0.666667 0.541634 S\n0.000000 0.000000 0.041668 S\n0.666667 0.333333 0.486107 S\n0.000000 0.000000 0.930522 S\n0.000000 0.000000 0.597260 S\n0.666667 0.333333 0.152779 S\n0.333333 0.666667 0.097228 S\n0.666667 0.333333 0.986143 S\n0.666667 0.333333 0.819445 S\n0.000000 0.000000 0.430557 S\n0.333333 0.666667 0.263854 S\n0.333333 0.666667 0.652775 S\n0.333333 0.666667 0.374996 S\n0.000000 0.000000 0.763923 S\n0.666667 0.333333 0.319476 S\n0.000000 0.000000 0.208330 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9954268416945675,
"density_atomic": 0.04936910939385251,
"volume": 729.2009202111059,
"volume_molar": 12.198196066202247,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -135.36836560999998,
"energy_per_atom": -3.760232378055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.31436561,
"band_gap": 2.0263,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.509000Z",
"spacegroup": 156
},
{
"id": "mp-1245121",
"created_at": "2022-09-04T14:47:55.198011Z",
"structure_string": "Zn50 S50\n1.0\n12.734203 0.602753 0.866100\n0.589183 13.682042 0.123827\n0.892227 0.119205 13.869363\nZn S\n50 50\ndirect\n0.402224 0.634407 0.782713 Zn\n0.418453 0.276843 0.771649 Zn\n0.549235 0.385106 0.836289 Zn\n0.334509 0.072863 0.599334 Zn\n0.902206 0.810241 0.232522 Zn\n0.837525 0.578507 0.363807 Zn\n0.917730 0.244993 0.887081 Zn\n0.644650 0.696006 0.813668 Zn\n0.068698 0.374558 0.004570 Zn\n0.236734 0.214954 0.788320 Zn\n0.521561 0.280307 0.384588 Zn\n0.914603 0.708343 0.833502 Zn\n0.370294 0.853731 0.766203 Zn\n0.213431 0.078407 0.329195 Zn\n0.079370 0.721336 0.443289 Zn\n0.609721 0.315951 0.078522 Zn\n0.374270 0.360324 0.550634 Zn\n0.745686 0.038389 0.332655 Zn\n0.535209 0.073574 0.049101 Zn\n0.079980 0.995954 0.751871 Zn\n0.351011 0.839525 0.399957 Zn\n0.484424 0.014708 0.349143 Zn\n0.974352 0.201885 0.720958 Zn\n0.606527 0.996229 0.589260 Zn\n0.331525 0.300739 0.367556 Zn\n0.387366 0.935035 0.970945 Zn\n0.073006 0.643502 0.923908 Zn\n0.597812 0.507754 0.605392 Zn\n0.756667 0.261518 0.642104 Zn\n0.706928 0.974365 0.888192 Zn\n0.500637 0.618173 0.240647 Zn\n0.066899 0.457303 0.703375 Zn\n0.563728 0.192954 0.848836 Zn\n0.982329 0.163503 0.131898 Zn\n0.362734 0.946361 0.156145 Zn\n0.840028 0.891189 0.681438 Zn\n0.770313 0.365641 0.238049 Zn\n0.854914 0.501304 0.721508 Zn\n0.125135 0.507481 0.469661 Zn\n0.689248 0.533581 0.005324 Zn\n0.329769 0.630336 0.388438 Zn\n0.953800 0.386826 0.591509 Zn\n0.262805 0.374068 0.876904 Zn\n0.754190 0.795235 0.435842 Zn\n0.258605 0.218737 0.124449 Zn\n0.530273 0.623800 0.407693 Zn\n0.026792 0.320860 0.358628 Zn\n0.219789 0.659180 0.209940 Zn\n0.405158 0.780204 0.056129 Zn\n0.094762 0.788778 0.808391 Zn\n0.561276 0.652342 0.686025 S\n0.898657 0.120888 0.283430 S\n0.473146 0.875876 0.264053 S\n0.000898 0.800051 0.089786 S\n0.232625 0.367288 0.049888 S\n0.186004 0.246060 0.302192 S\n0.633805 0.276785 0.229943 S\n0.388008 0.632709 0.121044 S\n0.409438 0.123640 0.168539 S\n0.067381 0.639571 0.594238 S\n0.446839 0.938091 0.631684 S\n0.670061 0.126137 0.696275 S\n0.522247 0.436302 0.484756 S\n0.270695 0.987168 0.863064 S\n0.261763 0.733544 0.739136 S\n0.769342 0.920956 0.539548 S\n0.170498 0.985513 0.206108 S\n0.868793 0.262911 0.338671 S\n0.523755 0.029532 0.892087 S\n0.929664 0.718924 0.369748 S\n0.919945 0.296450 0.047718 S\n0.760520 0.820184 0.827875 S\n0.802327 0.057846 0.754131 S\n0.821717 0.518802 0.205185 S\n0.552723 0.442878 0.991498 S\n0.154901 0.128994 0.682615 S\n0.593429 0.106548 0.422108 S\n0.959414 0.461030 0.435156 S\n0.699194 0.408480 0.709230 S\n0.690091 0.638287 0.461691 S\n0.698110 0.200930 0.961550 S\n0.789311 0.581121 0.868990 S\n0.739168 0.884431 0.282840 S\n0.386942 0.713378 0.506512 S\n0.199622 0.785456 0.330692 S\n0.149834 0.091679 0.095489 S\n0.697648 0.606558 0.151444 S\n0.190102 0.387915 0.573875 S\n0.923989 0.226062 0.569622 S\n0.088495 0.662635 0.091472 S\n0.236402 0.519402 0.326889 S\n0.118283 0.941528 0.903361 S\n0.309972 0.015341 0.442900 S\n0.722945 0.064253 0.033260 S\n0.906028 0.659528 0.650627 S\n0.426783 0.210947 0.619900 S\n0.098275 0.476386 0.864610 S\n0.023089 0.873524 0.675888 S\n0.392753 0.460855 0.784176 S\n0.469827 0.761002 0.889376 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3708081090215973,
"density_atomic": 0.0416510678016549,
"volume": 2400.898831122566,
"volume_molar": 14.458550711539562,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.16917706,
"energy_per_atom": -3.3516917706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.01917706,
"band_gap": 1.0037999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.063000Z",
"spacegroup": 1
},
{
"id": "mp-1245070",
"created_at": "2022-09-04T14:47:55.710721Z",
"structure_string": "Zn50 S50\n1.0\n13.631315 0.049689 -0.001021\n0.037454 14.017005 -0.022250\n-0.001144 -0.012102 12.744048\nZn S\n50 50\ndirect\n0.450048 0.859077 0.944818 Zn\n0.359847 0.277823 0.174785 Zn\n0.714909 0.192215 0.004560 Zn\n0.553039 0.393694 0.756067 Zn\n0.115616 0.136913 0.178636 Zn\n0.850575 0.375816 0.712753 Zn\n0.524979 0.943684 0.609395 Zn\n0.546488 0.086762 0.220057 Zn\n0.322426 0.120467 0.751964 Zn\n0.669198 0.846754 0.822707 Zn\n0.761621 0.420748 0.498323 Zn\n0.651210 0.912035 0.007217 Zn\n0.739390 0.680065 0.027381 Zn\n0.967287 0.919485 0.018728 Zn\n0.203510 0.568540 0.096320 Zn\n0.695714 0.440246 0.019817 Zn\n0.132222 0.098183 0.511207 Zn\n0.133091 0.724058 0.274964 Zn\n0.932413 0.950629 0.305812 Zn\n0.064191 0.036544 0.761028 Zn\n0.988232 0.224539 0.942726 Zn\n0.680833 0.198835 0.632018 Zn\n0.899021 0.333033 0.195997 Zn\n0.438133 0.217421 0.458915 Zn\n0.340747 0.071382 0.969919 Zn\n0.209165 0.721066 0.720772 Zn\n0.936214 0.814305 0.875049 Zn\n0.524009 0.796575 0.104249 Zn\n0.600138 0.037101 0.865744 Zn\n0.724908 0.949058 0.488529 Zn\n0.291928 0.932303 0.139858 Zn\n0.042502 0.390725 0.450896 Zn\n0.401680 0.757569 0.328009 Zn\n0.258639 0.268556 0.425364 Zn\n0.337167 0.007057 0.360347 Zn\n0.668971 0.803808 0.285816 Zn\n0.606847 0.362429 0.246209 Zn\n0.448878 0.736411 0.648044 Zn\n0.093460 0.274782 0.722173 Zn\n0.496453 0.462120 0.473272 Zn\n0.251401 0.509268 0.342658 Zn\n0.346680 0.529471 0.557795 Zn\n0.364485 0.335446 0.575159 Zn\n0.999993 0.562518 0.319824 Zn\n0.822217 0.025009 0.802493 Zn\n0.062744 0.678606 0.872925 Zn\n0.942148 0.619244 0.993792 Zn\n0.735470 0.565262 0.767172 Zn\n0.314956 0.459286 0.021985 Zn\n0.967652 0.879494 0.601433 Zn\n0.664135 0.031860 0.625068 S\n0.025869 0.990663 0.168459 S\n0.416950 0.052913 0.517653 S\n0.028962 0.269360 0.111509 S\n0.116117 0.272291 0.544199 S\n0.268971 0.157826 0.096422 S\n0.244628 0.361167 0.275493 S\n0.748889 0.819611 0.121017 S\n0.741239 0.304435 0.132392 S\n0.699849 0.409901 0.838813 S\n0.540046 0.298799 0.607987 S\n0.425183 0.497065 0.774539 S\n0.499079 0.232651 0.287268 S\n0.220644 0.641045 0.872412 S\n0.307950 0.688771 0.578735 S\n0.802415 0.046959 0.364969 S\n0.494918 0.850837 0.761727 S\n0.284705 0.644777 0.252308 S\n0.077136 0.830911 0.734741 S\n0.827371 0.870355 0.739907 S\n0.814734 0.544846 0.082760 S\n0.814348 0.276152 0.570336 S\n0.957793 0.063819 0.903671 S\n0.205586 0.117083 0.350991 S\n0.539608 0.701551 0.246105 S\n0.171909 0.156499 0.818915 S\n0.639435 0.467674 0.382262 S\n0.024668 0.705024 0.423368 S\n0.448214 0.352026 0.031611 S\n0.829292 0.527301 0.627698 S\n0.983298 0.350991 0.824891 S\n0.665372 0.681407 0.866955 S\n0.537548 0.801485 0.499257 S\n0.907171 0.424486 0.348973 S\n0.182594 0.884024 0.273870 S\n0.129252 0.530360 0.463635 S\n0.619996 0.070513 0.060559 S\n0.720127 0.156783 0.826617 S\n0.302478 0.431441 0.706644 S\n0.691653 0.786035 0.472905 S\n0.536244 0.456592 0.105304 S\n0.453950 0.130332 0.854728 S\n0.278708 0.852963 0.402210 S\n0.439555 0.957050 0.228143 S\n0.666300 -0.011158 0.311483 S\n0.290414 0.914043 0.963650 S\n0.996790 0.043810 0.595189 S\n0.925451 0.826141 0.427771 S\n0.286859 0.040350 0.603740 S\n0.049468 0.620838 0.152201 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3236279073619173,
"density_atomic": 0.041068090155148215,
"volume": 2434.9805316540683,
"volume_molar": 14.663795509480433,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.63398116,
"energy_per_atom": -3.3563398116000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.48398116,
"band_gap": 1.3785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.493000Z",
"spacegroup": 1
},
{
"id": "mp-557058",
"created_at": "2022-09-04T14:41:20.335020Z",
"structure_string": "Zn12 S12\n1.0\n1.915997 -3.318604 0.000000\n1.915997 3.318604 0.000000\n0.000000 0.000000 38.848173\nZn S\n12 12\ndirect\n0.333333 0.666667 0.821568 Zn\n0.333333 0.666667 0.332902 Zn\n0.000000 0.000000 0.250434 Zn\n0.666667 0.333333 0.868251 Zn\n0.000000 0.000000 0.737150 Zn\n0.666667 0.333333 0.167861 Zn\n0.666667 0.333333 0.656872 Zn\n0.333333 0.666667 0.576519 Zn\n0.666667 0.333333 0.414786 Zn\n0.000000 0.000000 0.495941 Zn\n0.333333 0.666667 0.085410 Zn\n0.000000 0.000000 0.003059 Zn\n0.666667 0.333333 0.475711 S\n0.666667 0.333333 0.229373 S\n0.333333 0.666667 0.637044 S\n0.333333 0.666667 0.982983 S\n0.666667 0.333333 0.717357 S\n0.666667 0.333333 0.924744 S\n0.333333 0.666667 0.146903 S\n0.000000 0.000000 0.556603 S\n0.333333 0.666667 0.394153 S\n0.000000 0.000000 0.797595 S\n0.000000 0.000000 0.311928 S\n0.000000 0.000000 0.064856 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9315905280839827,
"density_atomic": 0.048580322094069386,
"volume": 494.0271897235915,
"volume_molar": 12.396255315761222,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -85.28300063,
"energy_per_atom": -3.5534583595833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24700063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0121809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.079000Z",
"spacegroup": 156
},
{
"id": "mp-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
}
]
}