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=is_stable&page=10400",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10398",
"results": [
{
"id": "mp-780353",
"created_at": "2022-09-04T14:45:24.520508Z",
"structure_string": "Na12 B8 Sb4 S2 O32\n1.0\n0.000000 7.169244 7.169244\n7.169244 0.000000 7.169244\n7.169244 7.169244 0.000000\nNa B Sb S O\n12 8 4 2 32\ndirect\n0.538093 0.961907 0.961907 Na\n0.538093 0.538093 0.961907 Na\n0.538093 0.961907 0.538093 Na\n0.961907 0.538093 0.961907 Na\n0.288093 0.288093 0.711907 Na\n0.288093 0.711907 0.711907 Na\n0.961907 0.961907 0.538093 Na\n0.961907 0.538093 0.538093 Na\n0.711907 0.288093 0.711907 Na\n0.288093 0.711907 0.288093 Na\n0.711907 0.288093 0.288093 Na\n0.711907 0.711907 0.288093 Na\n0.343252 0.343252 0.970245 B\n0.343252 0.343252 0.343252 B\n0.343252 0.970245 0.343252 B\n0.970245 0.343252 0.343252 B\n0.279755 0.906748 0.906748 B\n0.906748 0.279755 0.906748 B\n0.906748 0.906748 0.906748 B\n0.906748 0.906748 0.279755 B\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.560284 0.560284 0.319148 O\n0.560284 0.319148 0.560284 O\n0.560284 0.560284 0.560284 O\n0.319148 0.560284 0.560284 O\n0.491359 0.219804 0.966884 O\n0.321952 0.491359 0.966884 O\n0.491359 0.321952 0.219804 O\n0.219804 0.321952 0.966884 O\n0.491359 0.966884 0.321952 O\n0.321952 0.966884 0.219804 O\n0.219804 0.491359 0.321952 O\n0.321952 0.219804 0.491359 O\n0.966884 0.491359 0.219804 O\n0.219804 0.966884 0.491359 O\n0.966884 0.219804 0.321952 O\n0.283116 0.928048 0.758641 O\n0.966884 0.321952 0.491359 O\n0.283116 0.030196 0.928048 O\n0.030196 0.283116 0.758641 O\n0.283116 0.758641 0.030196 O\n0.928048 0.030196 0.758641 O\n0.030196 0.758641 0.928048 O\n0.928048 0.283116 0.030196 O\n0.758641 0.283116 0.928048 O\n0.030196 0.928048 0.283116 O\n0.758641 0.928048 0.030196 O\n0.928048 0.758641 0.283116 O\n0.758641 0.030196 0.283116 O\n0.930852 0.689716 0.689716 O\n0.689716 0.930852 0.689716 O\n0.689716 0.689716 0.689716 O\n0.689716 0.689716 0.930852 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"B",
"Sb",
"S",
"O"
],
"chemical_system": "B-Na-O-S-Sb",
"density": 3.211967357183059,
"density_atomic": 0.0787005764307894,
"volume": 736.9704598162145,
"volume_molar": 7.651965249957186,
"formula_full": "Na12 B8 Sb4 S2 O32",
"formula_reduced": "Na6B4Sb2SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -386.27205699,
"energy_per_atom": -6.659863051551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.28805699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0498305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.807000Z",
"spacegroup": 203
},
{
"id": "mp-1210547",
"created_at": "2022-09-04T14:45:24.494961Z",
"structure_string": "Na2 S4 O12\n1.0\n4.965793 0.000000 0.000000\n0.000000 5.664595 0.000000\n0.000000 5.574040 10.013702\nNa S O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.806360 0.655905 0.334530 S\n0.193640 0.344095 0.665470 S\n0.306360 0.344095 0.165470 S\n0.693640 0.655905 0.834530 S\n0.772505 0.385813 0.349446 O\n0.227495 0.614187 0.650554 O\n0.272505 0.614187 0.150554 O\n0.727495 0.385813 0.849446 O\n0.763695 0.886948 0.201416 O\n0.236305 0.113052 0.798584 O\n0.263695 0.113052 0.298584 O\n0.736305 0.886948 0.701416 O\n0.730555 0.688759 0.449100 O\n0.269445 0.311241 0.550900 O\n0.230555 0.311241 0.050900 O\n0.769445 0.688759 0.949100 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.1590049994647944,
"density_atomic": 0.06390287027924706,
"volume": 281.6774883716864,
"volume_molar": 9.423897132764216,
"formula_full": "Na2 S4 O12",
"formula_reduced": "Na(SO3)2",
"formula_anonymous": "AB2C6",
"energy": -108.19089533,
"energy_per_atom": -6.010605296111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.94689533,
"band_gap": 0.0154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0011148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.192000Z",
"spacegroup": 14
},
{
"id": "mp-1189385",
"created_at": "2022-09-04T14:45:24.507821Z",
"structure_string": "Nb6 B4 Ru10\n1.0\n9.486219 0.000000 0.000000\n0.000000 9.486219 0.000000\n0.000000 0.000000 3.019693\nNb B Ru\n6 4 10\ndirect\n0.823801 0.676199 0.000000 Nb\n0.176199 0.323801 0.000000 Nb\n0.323801 0.823801 0.000000 Nb\n0.676199 0.176199 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.621772 0.878228 0.000000 B\n0.378228 0.121772 0.000000 B\n0.121772 0.621772 0.000000 B\n0.878228 0.378228 0.000000 B\n0.571039 0.718978 0.500000 Ru\n0.428961 0.281022 0.500000 Ru\n0.071039 0.781022 0.500000 Ru\n0.928961 0.218978 0.500000 Ru\n0.281022 0.571039 0.500000 Ru\n0.718978 0.428961 0.500000 Ru\n0.218978 0.071039 0.500000 Ru\n0.781022 0.928961 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"B",
"Ru"
],
"chemical_system": "B-Nb-Ru",
"density": 9.846878869447615,
"density_atomic": 0.07360052466131844,
"volume": 271.7371933424711,
"volume_molar": 8.182198140178478,
"formula_full": "Nb6 B4 Ru10",
"formula_reduced": "Nb3B2Ru5",
"formula_anonymous": "A2B3C5",
"energy": -189.02719111,
"energy_per_atom": -9.4513595555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.02719111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.52e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.011000Z",
"spacegroup": 127
},
{
"id": "mp-765020",
"created_at": "2022-09-04T14:45:24.514323Z",
"structure_string": "Sr24 Fe16 O53\n1.0\n10.224068 6.209442 0.000000\n-10.224068 6.209442 0.000000\n0.000000 4.970640 9.942615\nSr Fe O\n24 16 53\ndirect\n0.000000 0.000000 0.500000 Sr\n0.435164 0.069412 0.624197 Sr\n0.069412 0.435164 0.624197 Sr\n0.259765 0.259765 0.620113 Sr\n0.183077 0.816923 0.500000 Sr\n0.816923 0.183077 0.500000 Sr\n0.680845 0.318993 0.251410 Sr\n0.251330 0.251330 0.124398 Sr\n0.499877 0.499877 0.260067 Sr\n0.318993 0.680845 0.251410 Sr\n0.930588 0.564836 0.375803 Sr\n0.066775 0.433404 0.124645 Sr\n0.433404 0.066775 0.124645 Sr\n0.000000 0.000000 0.000000 Sr\n0.740235 0.740235 0.379887 Sr\n0.564836 0.930588 0.375803 Sr\n0.181389 0.818611 0.000000 Sr\n0.818611 0.181389 0.000000 Sr\n0.748670 0.748670 0.875602 Sr\n0.933225 0.566596 0.875355 Sr\n0.681007 0.319155 0.748590 Sr\n0.500123 0.500123 0.739933 Sr\n0.319155 0.681007 0.748590 Sr\n0.566596 0.933225 0.875355 Sr\n0.401754 0.598246 0.500000 Fe\n0.598246 0.401754 0.500000 Fe\n0.153803 0.344431 0.374916 Fe\n0.846197 0.655569 0.625084 Fe\n0.344431 0.153803 0.374916 Fe\n0.655569 0.846197 0.625084 Fe\n0.894342 0.104896 0.250587 Fe\n0.104896 0.894342 0.250587 Fe\n0.655365 0.845736 0.124218 Fe\n0.605003 0.394997 0.000000 Fe\n0.344635 0.154264 0.875782 Fe\n0.154264 0.344635 0.875782 Fe\n0.394997 0.605003 0.000000 Fe\n0.845736 0.655365 0.124218 Fe\n0.105658 0.895104 0.749413 Fe\n0.895104 0.105658 0.749413 Fe\n0.279239 0.470700 0.686978 O\n0.030238 0.210048 0.569352 O\n0.470700 0.279239 0.686978 O\n0.210048 0.030238 0.569352 O\n0.500000 0.500000 0.500000 O\n0.304427 0.695573 0.500000 O\n0.278781 0.470495 0.438084 O\n0.721219 0.529505 0.561916 O\n0.968612 0.790085 0.689792 O\n0.695573 0.304427 0.500000 O\n0.748684 0.748684 0.624120 O\n0.053567 0.437510 0.373622 O\n0.470495 0.278781 0.438084 O\n0.209915 0.031388 0.310208 O\n0.031388 0.209915 0.310208 O\n0.251316 0.251316 0.375880 O\n0.946433 0.562490 0.626378 O\n0.529505 0.721219 0.561916 O\n0.437510 0.053567 0.373622 O\n0.562490 0.946433 0.626378 O\n0.790085 0.968612 0.689792 O\n0.199891 0.801161 0.250986 O\n0.801161 0.199891 0.250986 O\n0.469092 0.289423 0.180362 O\n0.289423 0.469092 0.180362 O\n0.031310 0.209865 0.069680 O\n0.969762 0.789952 0.430648 O\n0.209865 0.031310 0.069680 O\n0.789952 0.969762 0.430648 O\n0.529300 0.720761 0.313022 O\n0.720761 0.529300 0.313022 O\n0.469163 0.289728 0.940240 O\n0.945462 0.561940 0.119500 O\n0.300679 0.699321 0.000000 O\n0.054538 0.438060 0.880500 O\n0.210034 0.030267 0.810235 O\n0.789966 0.969733 0.189765 O\n0.251345 0.251345 0.872943 O\n0.530837 0.710272 0.059760 O\n0.030267 0.210034 0.810235 O\n0.438060 0.054538 0.880500 O\n0.289728 0.469163 0.940240 O\n0.710272 0.530837 0.059760 O\n0.748655 0.748655 0.127057 O\n0.969733 0.789966 0.189765 O\n0.561940 0.945462 0.119500 O\n0.699321 0.300679 0.000000 O\n0.968690 0.790135 0.930320 O\n0.790135 0.968690 0.930320 O\n0.530908 0.710577 0.819638 O\n0.800109 0.198839 0.749014 O\n0.710577 0.530908 0.819638 O\n0.198839 0.800109 0.749014 O\n",
"nsites": 93,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.056699557620935,
"density_atomic": 0.07366751595390461,
"volume": 1262.428884641531,
"volume_molar": 8.17475746537753,
"formula_full": "Sr24 Fe16 O53",
"formula_reduced": "Sr24Fe16O53",
"formula_anonymous": "A16B24C53",
"energy": -639.1593684100001,
"energy_per_atom": -6.872681380752689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.65236841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.6061641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.736000Z",
"spacegroup": 12
},
{
"id": "mp-1205587",
"created_at": "2022-09-04T14:45:24.533338Z",
"structure_string": "Er2 P2 Ru4 C2\n1.0\n1.879008 -5.542352 0.000000\n1.879008 5.542352 0.000000\n0.000000 0.000000 7.031892\nEr P Ru C\n2 2 4 2\ndirect\n0.544024 0.455976 0.250000 Er\n0.455976 0.544024 0.750000 Er\n0.267413 0.732587 0.250000 P\n0.732587 0.267413 0.750000 P\n0.835246 0.164754 0.052829 Ru\n0.164754 0.835246 0.947171 Ru\n0.164754 0.835246 0.552829 Ru\n0.835246 0.164754 0.447171 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"P",
"Ru",
"C"
],
"chemical_system": "C-Er-P-Ru",
"density": 9.350943046045073,
"density_atomic": 0.06827710186094595,
"volume": 146.46198692449093,
"volume_molar": 8.82014701248564,
"formula_full": "Er2 P2 Ru4 C2",
"formula_reduced": "ErPRu2C",
"formula_anonymous": "ABCD2",
"energy": -82.22814548,
"energy_per_atom": -8.222814547999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.22814548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.053000Z",
"spacegroup": 63
},
{
"id": "mp-554475",
"created_at": "2022-09-04T14:45:24.637101Z",
"structure_string": "La4 Nb8 Cl4 O24\n1.0\n7.408152 0.000000 0.000000\n0.000000 8.437921 0.000000\n0.000000 0.000000 9.957314\nLa Nb Cl O\n4 8 4 24\ndirect\n0.750000 0.310015 0.322356 La\n0.250000 0.689985 0.677644 La\n0.250000 0.810015 0.177644 La\n0.750000 0.189985 0.822356 La\n0.500000 0.000000 0.500000 Nb\n0.750000 0.732201 0.735653 Nb\n0.250000 0.232201 0.764347 Nb\n0.750000 0.767799 0.235653 Nb\n0.250000 0.267799 0.264347 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.750000 0.073275 0.105235 Cl\n0.750000 0.426725 0.605235 Cl\n0.250000 0.926725 0.894765 Cl\n0.250000 0.573275 0.394765 Cl\n0.445105 0.200080 0.395894 O\n0.451744 0.114743 0.673815 O\n0.945105 0.700080 0.104106 O\n0.750000 0.420063 0.003234 O\n0.250000 0.084241 0.170825 O\n0.445105 0.299920 0.895894 O\n0.054895 0.200080 0.395894 O\n0.250000 0.579937 0.996766 O\n0.451744 0.385257 0.173815 O\n0.750000 0.079937 0.503234 O\n0.554895 0.700080 0.104106 O\n0.048256 0.385257 0.173815 O\n0.250000 0.920063 0.496766 O\n0.548256 0.614743 0.826185 O\n0.951744 0.614743 0.826185 O\n0.054895 0.299920 0.895894 O\n0.250000 0.415759 0.670825 O\n0.945105 0.799920 0.604106 O\n0.750000 0.584241 0.329175 O\n0.750000 0.915759 0.829175 O\n0.951744 0.885257 0.326185 O\n0.554895 0.799920 0.604106 O\n0.048256 0.114743 0.673815 O\n0.548256 0.885257 0.326185 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-La-Nb-O",
"density": 4.8679489004837855,
"density_atomic": 0.06426469475997539,
"volume": 622.4257370146626,
"volume_molar": 9.370838502372601,
"formula_full": "La4 Nb8 Cl4 O24",
"formula_reduced": "LaNb2ClO6",
"formula_anonymous": "ABC2D6",
"energy": -354.95257133,
"energy_per_atom": -8.87381428325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.00857133,
"band_gap": 2.5280000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.222000Z",
"spacegroup": 62
},
{
"id": "mp-796340",
"created_at": "2022-09-04T14:45:24.638052Z",
"structure_string": "Mn6 O12\n1.0\n9.577277 0.000000 0.000000\n0.000000 9.577277 0.000000\n0.000000 0.000000 2.933447\nMn O\n6 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.766883 0.989151 0.500000 Mn\n0.233117 0.010849 0.500000 Mn\n0.010849 0.766883 0.000000 Mn\n0.989151 0.233117 0.000000 Mn\n0.909793 0.846976 0.500000 O\n0.090207 0.153024 0.500000 O\n0.153024 0.909793 0.000000 O\n0.846976 0.090207 0.000000 O\n0.407381 0.903354 0.500000 O\n0.592619 0.096646 0.500000 O\n0.096646 0.407381 0.000000 O\n0.903354 0.592619 0.000000 O\n0.894425 0.327871 0.500000 O\n0.105575 0.672129 0.500000 O\n0.672129 0.894425 0.000000 O\n0.327871 0.105575 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.219154939844172,
"density_atomic": 0.06689754217336868,
"volume": 269.06818120988663,
"volume_molar": 9.002035896017357,
"formula_full": "Mn6 O12",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -146.72503517,
"energy_per_atom": -8.15139084277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.47303517,
"band_gap": 0.785,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.718000Z",
"spacegroup": 84
},
{
"id": "mp-1190967",
"created_at": "2022-09-04T14:45:24.687818Z",
"structure_string": "Ba2 Re2 H18\n1.0\n2.814338 -4.237192 0.000000\n2.814338 4.237192 0.000000\n0.000000 0.000000 9.781750\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.386724 0.613276 0.250000 Re\n0.613276 0.386724 0.750000 Re\n0.534501 0.465499 0.130104 H\n0.465499 0.534501 0.869896 H\n0.534501 0.465499 0.369896 H\n0.465499 0.534501 0.630104 H\n0.497765 0.868591 0.375541 H\n0.868591 0.497765 0.624459 H\n0.497765 0.868591 0.124459 H\n0.868591 0.497765 0.875541 H\n0.502235 0.131409 0.624459 H\n0.131409 0.502235 0.375541 H\n0.502235 0.131409 0.875541 H\n0.131409 0.502235 0.124459 H\n0.745161 0.760449 0.250000 H\n0.760449 0.745161 0.750000 H\n0.254839 0.239551 0.750000 H\n0.239551 0.254839 0.250000 H\n0.188436 0.811564 0.250000 H\n0.811564 0.188436 0.750000 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Re",
"H"
],
"chemical_system": "Ba-H-Re",
"density": 4.734864055978035,
"density_atomic": 0.0943021789776388,
"volume": 233.2925944926119,
"volume_molar": 6.386003828636862,
"formula_full": "Ba2 Re2 H18",
"formula_reduced": "BaReH9",
"formula_anonymous": "ABC9",
"energy": -98.57882842,
"energy_per_atom": -4.480855837272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.35682842,
"band_gap": 3.7353,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.772000Z",
"spacegroup": 63
},
{
"id": "mp-1043455",
"created_at": "2022-09-04T14:45:24.528512Z",
"structure_string": "Ca4 Ni4 Sn4 P8 O36\n1.0\n6.608334 0.000000 0.000000\n0.000000 7.771745 0.000000\n0.000000 0.000000 14.321252\nCa Ni Sn P O\n4 4 4 8 36\ndirect\n0.250000 0.917457 0.290709 Ca\n0.250000 0.582543 0.790709 Ca\n0.750000 0.082543 0.709291 Ca\n0.750000 0.417457 0.209291 Ca\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.250000 0.346130 0.382947 Sn\n0.750000 0.653870 0.617053 Sn\n0.750000 0.846130 0.117053 Sn\n0.250000 0.153870 0.882947 Sn\n0.750000 0.349794 0.433434 P\n0.250000 0.650206 0.566566 P\n0.250000 0.849794 0.066566 P\n0.750000 0.150206 0.933434 P\n0.250000 0.381332 0.188903 P\n0.750000 0.618668 0.811097 P\n0.750000 0.881332 0.311097 P\n0.250000 0.118668 0.688903 P\n0.555371 0.605823 0.868812 O\n0.055371 0.394177 0.131188 O\n0.444629 0.105823 0.631188 O\n0.944629 0.894177 0.368812 O\n0.444629 0.394177 0.131188 O\n0.944629 0.605823 0.868812 O\n0.555371 0.894177 0.368812 O\n0.055371 0.105823 0.631188 O\n0.750000 0.326464 0.980823 O\n0.250000 0.673536 0.019177 O\n0.250000 0.826464 0.519177 O\n0.750000 0.173536 0.480823 O\n0.250000 0.115419 0.438086 O\n0.750000 0.884581 0.561914 O\n0.750000 0.615419 0.061914 O\n0.250000 0.384581 0.938086 O\n0.250000 0.210640 0.248066 O\n0.750000 0.789360 0.751934 O\n0.750000 0.710640 0.251934 O\n0.250000 0.289360 0.748066 O\n0.932759 0.130130 0.864949 O\n0.432759 0.869870 0.135051 O\n0.067241 0.630130 0.635051 O\n0.567241 0.369870 0.364949 O\n0.067241 0.869870 0.135051 O\n0.567241 0.130130 0.864949 O\n0.932759 0.369870 0.364949 O\n0.432759 0.630130 0.635051 O\n0.250000 0.977953 0.770360 O\n0.750000 0.022047 0.229640 O\n0.750000 0.477953 0.729640 O\n0.250000 0.522047 0.270360 O\n0.250000 0.996025 0.995171 O\n0.750000 0.003975 0.004829 O\n0.750000 0.496025 0.504829 O\n0.250000 0.503975 0.495171 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ca",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P-Sn",
"density": 3.82377700193899,
"density_atomic": 0.07613713187999258,
"volume": 735.5149664459026,
"volume_molar": 7.909597605399825,
"formula_full": "Ca4 Ni4 Sn4 P8 O36",
"formula_reduced": "CaNiSnP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -412.97028645,
"energy_per_atom": -7.374469400892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.07428645,
"band_gap": 2.823500000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0007743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.180000Z",
"spacegroup": 62
},
{
"id": "mp-20026",
"created_at": "2022-09-04T14:45:24.529447Z",
"structure_string": "Pu6 Co3\n1.0\n3.613965 -6.259572 0.000000\n3.613965 6.259572 0.000000\n0.000000 0.000000 4.036783\nPu Co\n6 3\ndirect\n0.577084 0.000000 0.500000 Pu\n0.422916 0.422916 0.500000 Pu\n0.000000 0.577084 0.500000 Pu\n0.000000 0.255182 0.000000 Pu\n0.744818 0.744818 0.000000 Pu\n0.255182 0.000000 0.000000 Pu\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Pu",
"Co"
],
"chemical_system": "Co-Pu",
"density": 14.91800174447549,
"density_atomic": 0.049277484278972945,
"volume": 182.63919377557113,
"volume_molar": 12.220877035660056,
"formula_full": "Pu6 Co3",
"formula_reduced": "Pu2Co",
"formula_anonymous": "AB2",
"energy": -106.38785033000002,
"energy_per_atom": -11.82087225888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.38785033000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0401819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.060000Z",
"spacegroup": 189
},
{
"id": "mp-17488",
"created_at": "2022-09-04T14:45:24.532008Z",
"structure_string": "Tl4 Fe6 S8\n1.0\n-2.593541 5.298937 6.451449\n2.593541 -5.298937 6.451449\n2.593541 5.298937 -6.451449\nTl Fe S\n4 6 8\ndirect\n0.130073 0.251727 0.381800 Tl\n0.369927 0.751727 0.121654 Tl\n0.630073 0.248273 0.878346 Tl\n0.869927 0.748273 0.618200 Tl\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.505392 0.250000 0.255392 Fe\n0.994608 0.250000 0.744608 Fe\n0.005392 0.750000 0.255392 Fe\n0.494608 0.750000 0.744608 Fe\n0.539971 0.419731 0.630746 S\n0.960029 0.590775 0.879760 S\n0.711015 0.080269 0.120240 S\n0.788985 0.909225 0.369254 S\n0.288985 0.919731 0.879760 S\n0.211015 0.090775 0.630746 S\n0.039971 0.409225 0.120240 S\n0.460029 0.580269 0.369254 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"S"
],
"chemical_system": "Fe-S-Tl",
"density": 6.59779669259474,
"density_atomic": 0.050754361807624666,
"volume": 354.6493219287395,
"volume_molar": 11.865267428296802,
"formula_full": "Tl4 Fe6 S8",
"formula_reduced": "Tl2Fe3S4",
"formula_anonymous": "A2B3C4",
"energy": -104.02977891,
"energy_per_atom": -5.779432161666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.00577891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4854993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.953000Z",
"spacegroup": 72
},
{
"id": "mp-773103",
"created_at": "2022-09-04T14:45:24.540284Z",
"structure_string": "Er2 Ta14 O38\n1.0\n3.128934 -5.419472 0.000000\n3.128934 5.419472 0.000000\n0.000000 0.000000 20.067074\nEr Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.500000 Er\n0.666667 0.333333 0.000000 Er\n0.693775 0.027204 0.655251 Ta\n0.693775 0.027204 0.844749 Ta\n0.972796 0.306225 0.344749 Ta\n0.972796 0.306225 0.155251 Ta\n0.693775 0.666571 0.155251 Ta\n0.693775 0.666571 0.344749 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.972796 0.666571 0.655251 Ta\n0.972796 0.666571 0.844749 Ta\n0.333429 0.306225 0.655251 Ta\n0.333429 0.306225 0.844749 Ta\n0.333429 0.027204 0.344749 Ta\n0.333429 0.027204 0.155251 Ta\n0.333026 0.419187 0.346972 O\n0.333026 0.419187 0.153028 O\n0.376033 0.293129 0.750000 O\n0.580813 0.666974 0.846972 O\n0.580813 0.666974 0.653028 O\n0.376033 0.082904 0.250000 O\n0.333026 0.913839 0.653028 O\n0.333026 0.913839 0.846972 O\n0.706871 0.623967 0.250000 O\n0.666667 0.333333 0.630597 O\n0.666667 0.333333 0.369403 O\n0.666667 0.333333 0.130597 O\n0.666667 0.333333 0.869403 O\n0.917096 0.623967 0.750000 O\n0.580813 0.913839 0.153028 O\n0.580813 0.913839 0.346972 O\n0.706871 0.082904 0.750000 O\n0.760461 0.051233 0.555256 O\n0.760461 0.051233 0.944744 O\n0.086161 0.666974 0.346972 O\n0.086161 0.666974 0.153028 O\n0.917096 0.293129 0.250000 O\n0.948767 0.239539 0.055256 O\n0.948767 0.239539 0.444744 O\n0.086161 0.419187 0.653028 O\n0.086161 0.419187 0.846972 O\n0.760461 0.709228 0.055256 O\n0.760461 0.709228 0.444744 O\n0.000000 0.000000 0.833986 O\n0.000000 0.000000 0.166014 O\n0.000000 0.000000 0.333986 O\n0.000000 0.000000 0.666014 O\n0.948767 0.709228 0.555256 O\n0.948767 0.709228 0.944744 O\n0.290772 0.239539 0.555256 O\n0.290772 0.239539 0.944744 O\n0.290772 0.051233 0.444744 O\n0.290772 0.051233 0.055256 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Er",
"Ta",
"O"
],
"chemical_system": "Er-O-Ta",
"density": 8.48070859998361,
"density_atomic": 0.0793462365484837,
"volume": 680.5615785822918,
"volume_molar": 7.5896993001303,
"formula_full": "Er2 Ta14 O38",
"formula_reduced": "ErTa7O19",
"formula_anonymous": "AB7C19",
"energy": -547.68163149,
"energy_per_atom": -10.142252435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.57563149,
"band_gap": 3.1747000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.737000Z",
"spacegroup": 188
}
]
}