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=-created_at&page=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11567",
"results": [
{
"id": "mp-2143",
"created_at": "2022-09-04T14:39:27.183754Z",
"structure_string": "U1 Se1\n1.0\n0.000000 2.866212 2.866212\n2.866212 0.000000 2.866212\n2.866212 2.866212 0.000000\nU Se\n1 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"U",
"Se"
],
"chemical_system": "Se-U",
"density": 11.177334304142475,
"density_atomic": 0.04246929681191941,
"volume": 47.092844716908075,
"volume_molar": 14.179986983702142,
"formula_full": "U1 Se1",
"formula_reduced": "USe",
"formula_anonymous": "AB",
"energy": -17.23480996,
"energy_per_atom": -8.61740498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.76280996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.489186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.465000Z",
"spacegroup": 225
},
{
"id": "mp-28127",
"created_at": "2022-09-04T14:39:27.181988Z",
"structure_string": "Na8 S20\n1.0\n5.917043 0.000000 0.000000\n0.000000 7.806364 0.000000\n0.000000 0.000000 14.756818\nNa S\n8 20\ndirect\n0.198542 0.946541 0.750000 Na\n0.698542 0.553459 0.250000 Na\n0.301458 0.446541 0.750000 Na\n0.801458 0.053459 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.107652 0.455087 0.135185 S\n0.607652 0.044913 0.864815 S\n0.392348 0.955087 0.364815 S\n0.892348 0.544913 0.635185 S\n0.892348 0.544913 0.864815 S\n0.392348 0.955087 0.135185 S\n0.607652 0.044913 0.635185 S\n0.107652 0.455087 0.364815 S\n0.266256 0.356789 0.250000 S\n0.766256 0.143211 0.750000 S\n0.233744 0.856789 0.250000 S\n0.733744 0.643211 0.750000 S\n0.837817 0.297483 0.397138 S\n0.337817 0.202517 0.602862 S\n0.662183 0.797483 0.102862 S\n0.162183 0.702517 0.897138 S\n0.162183 0.702517 0.602862 S\n0.662183 0.797483 0.397138 S\n0.337817 0.202517 0.897138 S\n0.837817 0.297483 0.102862 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Na",
"S"
],
"chemical_system": "Na-S",
"density": 2.010349779778124,
"density_atomic": 0.04107823612385126,
"volume": 681.6261515119526,
"volume_molar": 14.660173678935948,
"formula_full": "Na8 S20",
"formula_reduced": "Na2S5",
"formula_anonymous": "A2B5",
"energy": -117.18001292,
"energy_per_atom": -4.185000461428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.12001292,
"band_gap": 1.7772,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.809000Z",
"spacegroup": 62
},
{
"id": "mp-755127",
"created_at": "2022-09-04T14:39:27.179742Z",
"structure_string": "Ag4 Ge2 O8\n1.0\n0.000000 5.223153 6.036818\n3.004243 0.000000 6.036818\n3.004243 5.223153 0.000000\nAg Ge O\n4 2 8\ndirect\n0.405783 0.094217 0.405783 Ag\n0.094217 0.405783 0.094217 Ag\n0.844217 0.155783 0.844217 Ag\n0.155783 0.844217 0.155783 Ag\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.480098 0.363575 0.302419 O\n0.853909 0.302419 0.363575 O\n0.363575 0.480098 0.853909 O\n0.302419 0.853909 0.480098 O\n0.947581 0.396091 0.769902 O\n0.886425 0.769902 0.396091 O\n0.396091 0.947581 0.886425 O\n0.769902 0.886425 0.947581 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"O"
],
"chemical_system": "Ag-Ge-O",
"density": 6.1769923785393965,
"density_atomic": 0.07389620775910416,
"volume": 189.45491825018817,
"volume_molar": 8.149458466978043,
"formula_full": "Ag4 Ge2 O8",
"formula_reduced": "Ag2GeO4",
"formula_anonymous": "AB2C4",
"energy": -75.19634701,
"energy_per_atom": -5.371167643571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.70034701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.401000Z",
"spacegroup": 70
},
{
"id": "mp-1262600",
"created_at": "2022-09-04T14:39:27.175684Z",
"structure_string": "Al1 Cr1 F5\n1.0\n-1.831009 3.165754 3.796389\n1.831009 -3.165754 3.796389\n1.831009 3.165754 -3.796389\nAl Cr F\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cr\n0.789795 0.500000 0.289795 F\n0.210205 0.500000 0.710205 F\n0.262330 0.262330 0.000000 F\n0.737670 0.737670 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Cr",
"F"
],
"chemical_system": "Al-Cr-F",
"density": 3.2818917917759687,
"density_atomic": 0.07952427144265573,
"volume": 88.023440806341,
"volume_molar": 7.57270786736162,
"formula_full": "Al1 Cr1 F5",
"formula_reduced": "AlCrF5",
"formula_anonymous": "ABC5",
"energy": -46.84228833,
"energy_per_atom": -6.691755475714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.53328833,
"band_gap": 2.4445,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.329000Z",
"spacegroup": 71
},
{
"id": "mp-1245200",
"created_at": "2022-09-04T14:39:27.174562Z",
"structure_string": "Ca50 O50\n1.0\n11.284354 0.091411 0.681495\n0.082320 12.095608 -0.915621\n0.701432 -0.838846 12.349488\nCa O\n50 50\ndirect\n0.387791 0.269001 0.531202 Ca\n0.291713 0.012029 0.566864 Ca\n0.216484 0.972565 0.846720 Ca\n0.154897 0.209704 0.060176 Ca\n0.516659 0.685223 0.214546 Ca\n0.674887 0.864627 0.403093 Ca\n0.268639 0.476480 0.402639 Ca\n0.493907 0.030428 0.335141 Ca\n0.352825 0.204607 0.825615 Ca\n0.034870 0.879102 0.007207 Ca\n0.595987 0.471827 0.014816 Ca\n0.322031 0.759532 0.461024 Ca\n0.195784 0.470219 0.643310 Ca\n0.662697 0.364190 0.500547 Ca\n0.627223 0.103698 0.547068 Ca\n0.033230 0.450997 0.988603 Ca\n0.047307 0.895671 0.665613 Ca\n0.898351 0.165065 0.986655 Ca\n0.648407 0.642536 0.718626 Ca\n0.922925 0.004144 0.467264 Ca\n0.990874 0.069911 0.213038 Ca\n0.919323 0.539196 0.556022 Ca\n0.724106 0.584862 0.382135 Ca\n0.986978 0.665334 0.791173 Ca\n0.229203 0.688599 0.125751 Ca\n0.839347 0.405811 0.784401 Ca\n0.577120 0.155981 0.025187 Ca\n0.530655 0.427477 0.292373 Ca\n0.543061 0.321393 0.732892 Ca\n0.329549 0.486960 0.858806 Ca\n0.466264 0.750734 0.917272 Ca\n0.049978 0.466246 0.249661 Ca\n0.512012 0.893502 0.665208 Ca\n0.175097 0.936744 0.319051 Ca\n0.782115 0.644799 0.003928 Ca\n0.920496 0.737179 0.230209 Ca\n0.718590 0.184070 0.299424 Ca\n0.027483 0.307757 0.496413 Ca\n0.047945 0.718621 0.433803 Ca\n0.777860 0.903527 0.852760 Ca\n0.788354 0.401526 0.149205 Ca\n0.786443 0.142029 0.752243 Ca\n0.474988 0.595621 0.550763 Ca\n0.351323 0.008618 0.081546 Ca\n0.111946 0.267331 0.767903 Ca\n0.262027 0.717437 0.747090 Ca\n0.799385 0.801691 0.589022 Ca\n0.369879 0.343093 0.067640 Ca\n0.224424 0.200507 0.325194 Ca\n0.717340 0.945024 0.125711 Ca\n0.308425 0.059689 0.391740 O\n0.155779 0.570559 0.817696 O\n0.218940 0.319585 0.491067 O\n0.720304 0.532801 0.557983 O\n0.337168 0.350774 0.709484 O\n0.793261 0.604343 0.818470 O\n0.027235 0.139440 0.388673 O\n0.483025 0.374891 0.903700 O\n0.841561 0.820684 0.996461 O\n0.203782 0.339204 0.935455 O\n0.504348 0.957125 0.497185 O\n0.258343 0.370670 0.232770 O\n0.191487 0.085092 0.181293 O\n0.444758 0.623721 0.764470 O\n0.001106 0.418868 0.664329 O\n0.619168 0.747593 0.546540 O\n0.737128 0.079774 0.913379 O\n0.304362 0.858537 0.958510 O\n0.856108 0.973126 0.660325 O\n0.618035 0.823679 0.798851 O\n0.755738 0.040091 0.395623 O\n0.556881 0.196019 0.427719 O\n0.368658 0.157192 0.994917 O\n0.516643 0.135895 0.712026 O\n0.875076 0.823493 0.420478 O\n0.209193 0.104979 0.732318 O\n0.063457 0.058542 0.982115 O\n0.644805 0.823492 0.233091 O\n0.456619 0.612043 0.367727 O\n0.925363 0.246835 0.826392 O\n0.130883 0.898536 0.496046 O\n0.081555 0.830043 0.819453 O\n0.268042 0.621761 0.563796 O\n0.727721 0.281011 0.649819 O\n0.434423 0.627955 0.048889 O\n0.472883 0.420691 0.479511 O\n0.032160 0.882093 0.194960 O\n0.817816 0.459145 0.978059 O\n0.669502 0.562629 0.177584 O\n0.965158 0.715791 0.620427 O\n0.068635 0.475535 0.431487 O\n0.230382 0.744836 0.303233 O\n0.720235 0.381135 0.326345 O\n0.567015 0.333961 0.117796 O\n0.316724 0.868659 0.667675 O\n0.817115 0.106786 0.146527 O\n0.912213 0.600713 0.337988 O\n0.983465 0.329596 0.115738 O\n0.533865 0.035959 0.146984 O\n0.058450 0.598505 0.117147 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ca",
"O"
],
"chemical_system": "Ca-O",
"density": 2.78640420162641,
"density_atomic": 0.05984627790250087,
"volume": 1670.9476930698338,
"volume_molar": 10.062682210263814,
"formula_full": "Ca50 O50",
"formula_reduced": "CaO",
"formula_anonymous": "AB",
"energy": -644.12966354,
"energy_per_atom": -6.4412966354000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.77966354,
"band_gap": 1.9733,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.309000Z",
"spacegroup": 1
},
{
"id": "mp-1095454",
"created_at": "2022-09-04T14:39:27.172387Z",
"structure_string": "Ho2 V2 O8\n1.0\n-2.540678 2.540678 5.603769\n2.540678 -2.540678 5.603769\n2.540678 2.540678 -5.603769\nHo V O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.750000 0.250000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.519039 0.424702 0.605502 O\n0.819200 0.913537 0.394498 O\n0.230961 0.825298 0.894498 O\n0.930800 0.336463 0.105502 O\n0.174702 0.069200 0.405663 O\n0.663537 0.769039 0.594337 O\n0.575298 0.180800 0.094337 O\n0.086463 0.480961 0.905663 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"V",
"O"
],
"chemical_system": "Ho-O-V",
"density": 6.423845263461512,
"density_atomic": 0.08293574998739052,
"volume": 144.69031752681406,
"volume_molar": 7.26121215629641,
"formula_full": "Ho2 V2 O8",
"formula_reduced": "HoVO4",
"formula_anonymous": "ABC4",
"energy": -105.01761933999998,
"energy_per_atom": -8.751468278333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.12161934,
"band_gap": 2.7484,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.230000Z",
"spacegroup": 88
},
{
"id": "mp-1030964",
"created_at": "2022-09-04T14:39:27.170797Z",
"structure_string": "K1 Mg6 C1 O8\n1.0\n4.806634 0.000000 0.000000\n0.000000 4.806634 0.000000\n0.000000 0.000000 7.877478\nK Mg C O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.256319 Mg\n0.000000 0.500000 0.743681 Mg\n0.500000 0.000000 0.256319 Mg\n0.500000 0.000000 0.743681 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.336809 O\n0.000000 0.000000 0.663191 O\n0.500000 0.500000 0.249661 O\n0.500000 0.500000 0.750339 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Mg",
"C",
"O"
],
"chemical_system": "C-K-Mg-O",
"density": 2.9646621884261433,
"density_atomic": 0.08791250910847405,
"volume": 181.99912802235934,
"volume_molar": 6.850152294674428,
"formula_full": "K1 Mg6 C1 O8",
"formula_reduced": "KMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -93.12351084,
"energy_per_atom": -5.8202194275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.62751084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9102086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.700000Z",
"spacegroup": 123
},
{
"id": "mp-1233431",
"created_at": "2022-09-04T14:39:27.169229Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.269144 0.520901 0.042806\n-0.459896 5.000750 -6.364795\n0.525406 -5.035262 -3.223693\nMg Mn O F\n1 6 4 8\ndirect\n0.504250 0.183987 0.179577 Mg\n0.440019 0.966050 0.550501 Mn\n0.632874 0.659244 0.153735 Mn\n0.534043 0.359631 0.763303 Mn\n0.957116 0.664459 0.672162 Mn\n0.007688 0.327255 0.320549 Mn\n0.997619 0.970658 0.999214 Mn\n0.844726 0.747749 0.947754 O\n0.658825 0.750605 0.484635 O\n0.679354 0.392074 0.131391 O\n0.345008 0.232448 0.470940 O\n0.857067 0.399444 0.627108 F\n0.861341 0.094997 0.304152 F\n0.617542 0.098770 0.864763 F\n0.312269 0.582022 0.846425 F\n0.384173 0.943974 0.173775 F\n0.099149 0.565361 0.385627 F\n0.147480 0.228019 0.020575 F\n0.133342 0.908250 0.687146 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.7661513811804297,
"density_atomic": 0.0756118439743609,
"volume": 251.28338367786245,
"volume_molar": 7.964546879774602,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -141.23164671,
"energy_per_atom": -7.433244563684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.77964671,
"band_gap": 0.3431999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0032877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.302000Z",
"spacegroup": 1
},
{
"id": "mp-1215635",
"created_at": "2022-09-04T14:39:27.168759Z",
"structure_string": "Zr1 Nb2 Mo2\n1.0\n-1.628044 -1.665869 1.665869\n-1.628044 1.665869 -1.665869\n-1.628044 -8.283910 -8.283910\nZr Nb Mo\n1 2 2\ndirect\n0.994211 0.994211 0.011579 Zr\n0.206379 0.206379 0.587241 Nb\n0.605672 0.605672 0.788656 Nb\n0.391514 0.391514 0.216972 Mo\n0.802224 0.802224 0.395552 Mo\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Mo"
],
"chemical_system": "Mo-Nb-Zr",
"density": 8.664480032121462,
"density_atomic": 0.05563750630674474,
"volume": 89.86743533100922,
"volume_molar": 10.823886906070696,
"formula_full": "Zr1 Nb2 Mo2",
"formula_reduced": "Zr(NbMo)2",
"formula_anonymous": "AB2C2",
"energy": -50.28446967,
"energy_per_atom": -10.056893934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.28446967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.459000Z",
"spacegroup": 42
},
{
"id": "mp-706658",
"created_at": "2022-09-04T14:39:27.158838Z",
"structure_string": "Mg3 P2 H44 O30\n1.0\n6.926449 0.000000 0.000000\n-3.444812 -6.117079 0.000000\n-1.198034 0.154916 -15.915498\nMg P H O\n3 2 44 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.784477 0.890710 0.343930 Mg\n0.215523 0.109290 0.656070 Mg\n0.905447 0.445293 0.760191 P\n0.094553 0.554707 0.239809 P\n0.984212 0.671400 0.393942 H\n0.015788 0.328600 0.606058 H\n0.006006 0.217328 0.516982 H\n0.993994 0.782672 0.483018 H\n0.970568 0.327703 0.383208 H\n0.029432 0.672297 0.616792 H\n0.732833 0.181722 0.417729 H\n0.267167 0.818278 0.582271 H\n0.858515 0.809379 0.739143 H\n0.141485 0.190621 0.260857 H\n0.859585 0.039526 0.741603 H\n0.140415 0.960474 0.258397 H\n0.766091 0.923623 0.151443 H\n0.233909 0.076377 0.848557 H\n0.778000 0.717251 0.122783 H\n0.222000 0.282749 0.877217 H\n0.798391 0.641488 0.887195 H\n0.201609 0.358512 0.112805 H\n0.751868 0.561005 0.982381 H\n0.248132 0.438995 0.017619 H\n0.777398 0.142718 0.893490 H\n0.222602 0.857282 0.106510 H\n0.727751 0.176921 0.988099 H\n0.272249 0.823079 0.011901 H\n0.512256 0.074314 0.773977 H\n0.487744 0.925686 0.226023 H\n0.715643 0.161657 0.227079 H\n0.284357 0.838343 0.772921 H\n0.745043 0.373792 0.105839 H\n0.254957 0.626208 0.894161 H\n0.511207 0.266107 0.051827 H\n0.488793 0.733893 0.948173 H\n0.707583 0.522145 0.250522 H\n0.292417 0.477855 0.749478 H\n0.478002 0.533023 0.251521 H\n0.521998 0.466977 0.748479 H\n0.653391 0.294536 0.615289 H\n0.346609 0.705464 0.384711 H\n0.498309 0.244865 0.529145 H\n0.501691 0.755135 0.470855 H\n0.543067 0.393319 0.393314 H\n0.456933 0.606681 0.606686 H\n0.644908 0.850603 0.611194 H\n0.355092 0.149397 0.388806 H\n0.906827 0.444720 0.662359 O\n0.093173 0.555280 0.337641 O\n0.786455 0.204892 0.790597 O\n0.213545 0.795108 0.209403 O\n0.783692 0.568776 0.785961 O\n0.216308 0.431224 0.214039 O\n0.847390 0.432388 0.202480 O\n0.152610 0.567612 0.797520 O\n0.917509 0.743454 0.426087 O\n0.082491 0.256546 0.573913 O\n0.875459 0.182824 0.412257 O\n0.124541 0.817176 0.587743 O\n0.900833 0.948731 0.707213 O\n0.099167 0.051269 0.292787 O\n0.810653 0.864067 0.105540 O\n0.189347 0.135933 0.894460 O\n0.797059 0.691009 0.945184 O\n0.202941 0.308991 0.054816 O\n0.766176 0.087447 0.952560 O\n0.233824 0.912553 0.047440 O\n0.655451 0.001143 0.236773 O\n0.344549 0.998857 0.763227 O\n0.672968 0.344872 0.046870 O\n0.327032 0.655128 0.953130 O\n0.630949 0.588474 0.280088 O\n0.369051 0.411526 0.719912 O\n0.503571 0.783198 0.409639 O\n0.496429 0.216802 0.590361 O\n0.494826 0.250635 0.420481 O\n0.505174 0.749365 0.579519 O\n",
"nsites": 79,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 1.6232570745522192,
"density_atomic": 0.1171526532372683,
"volume": 674.3338526017158,
"volume_molar": 5.140421999494462,
"formula_full": "Mg3 P2 H44 O30",
"formula_reduced": "Mg3P2(H22O15)2",
"formula_anonymous": "A2B3C30D44",
"energy": -436.60852733,
"energy_per_atom": -5.526690219367088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.99852733,
"band_gap": 4.7868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.799000Z",
"spacegroup": 2
},
{
"id": "mp-1096294",
"created_at": "2022-09-04T14:39:27.157719Z",
"structure_string": "Ta2 Re1 Os1\n1.0\n-4.570900 5.403399 7.644096\n4.570900 -5.403399 7.644096\n4.570900 5.403399 -7.644096\nTa Re Os\n2 1 1\ndirect\n0.000000 0.250371 0.250371 Ta\n0.000000 0.749629 0.749629 Ta\n0.000000 0.000000 0.000000 Re\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Re",
"Os"
],
"chemical_system": "Os-Re-Ta",
"density": 1.6234777987057103,
"density_atomic": 0.00529669675116103,
"volume": 755.1876552349735,
"volume_molar": 113.69615900098403,
"formula_full": "Ta2 Re1 Os1",
"formula_reduced": "Ta2ReOs",
"formula_anonymous": "ABC2",
"energy": -28.41718316,
"energy_per_atom": -7.10429579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.41718316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0019962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.647000Z",
"spacegroup": 71
},
{
"id": "mp-1190686",
"created_at": "2022-09-04T14:39:27.156921Z",
"structure_string": "Hg4 P4 O16\n1.0\n6.445500 0.000000 0.000000\n0.718396 7.250883 0.000000\n1.053248 1.082768 7.227460\nHg P O\n4 4 16\ndirect\n0.122347 0.285463 0.191973 Hg\n0.877653 0.714537 0.808027 Hg\n0.448913 0.825682 0.236421 Hg\n0.551087 0.174318 0.763579 Hg\n0.610530 0.308665 0.256214 P\n0.389470 0.691335 0.743786 P\n0.945345 0.784428 0.296111 P\n0.054655 0.215572 0.703889 P\n0.462071 0.216506 0.149286 O\n0.537929 0.783494 0.850714 O\n0.811432 0.344080 0.114511 O\n0.188568 0.655920 0.885489 O\n0.497271 0.489705 0.316478 O\n0.502729 0.510295 0.683522 O\n0.664039 0.182457 0.433707 O\n0.335961 0.817543 0.566293 O\n0.125101 0.914592 0.207874 O\n0.874899 0.085408 0.792126 O\n0.782186 0.819380 0.152962 O\n0.217814 0.180620 0.847038 O\n0.036214 0.579896 0.327314 O\n0.963786 0.420104 0.672686 O\n0.838246 0.831011 0.483947 O\n0.161754 0.168989 0.516053 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"P",
"O"
],
"chemical_system": "Hg-O-P",
"density": 5.811972370748407,
"density_atomic": 0.0710522826498003,
"volume": 337.7794365634987,
"volume_molar": 8.475647136745332,
"formula_full": "Hg4 P4 O16",
"formula_reduced": "HgPO4",
"formula_anonymous": "ABC4",
"energy": -142.1787152,
"energy_per_atom": -5.924113133333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.1867152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0552823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.413000Z",
"spacegroup": 2
}
]
}