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=-energy_per_atom&page=10226",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10224",
"results": [
{
"id": "mp-1120796",
"created_at": "2022-09-04T14:44:15.321093Z",
"structure_string": "Li1 Ti2 Bi1 O6\n1.0\n4.871625 -2.708965 0.000000\n4.871625 2.708965 0.000000\n3.365250 0.000000 4.443683\nLi Ti Bi O\n1 2 1 6\ndirect\n0.702538 0.702538 0.702538 Li\n0.986362 0.986362 0.986362 Ti\n0.485964 0.485964 0.485964 Ti\n0.216084 0.216084 0.216084 Bi\n0.263342 0.822480 0.683308 O\n0.822480 0.683308 0.263342 O\n0.683308 0.263342 0.822480 O\n0.345085 0.766301 0.162734 O\n0.162734 0.345085 0.766301 O\n0.766301 0.162734 0.345085 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Ti",
"density": 5.771492712690318,
"density_atomic": 0.0852608562580774,
"volume": 117.2871167248291,
"volume_molar": 7.063195262514711,
"formula_full": "Li1 Ti2 Bi1 O6",
"formula_reduced": "LiTi2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -79.71964372,
"energy_per_atom": -7.9719643719999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.59764372,
"band_gap": 2.7097,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.729000Z",
"spacegroup": 146
},
{
"id": "mp-1101601",
"created_at": "2022-09-04T14:41:46.088393Z",
"structure_string": "Li4 V8 P12 O48\n1.0\n8.585562 0.000000 0.000000\n0.000000 8.519309 0.000000\n0.000000 0.111491 12.112088\nLi V P O\n4 8 12 48\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.001613 0.281391 0.359921 V\n0.498291 0.218946 0.644311 V\n0.498291 0.781054 0.855689 V\n0.501709 0.218946 0.144311 V\n0.998387 0.718609 0.640079 V\n0.001613 0.718609 0.140079 V\n0.501709 0.781054 0.355689 V\n0.998387 0.281391 0.859921 V\n0.854570 0.354181 0.605086 P\n0.145430 0.354181 0.105086 P\n0.206859 0.000000 0.750000 P\n0.854570 0.645819 0.894914 P\n0.356428 0.852486 0.104821 P\n0.356428 0.147514 0.395179 P\n0.145430 0.645819 0.394914 P\n0.711419 0.500000 0.250000 P\n0.288581 0.500000 0.750000 P\n0.793141 0.000000 0.250000 P\n0.643572 0.147514 0.895179 P\n0.643572 0.852486 0.604821 P\n0.090455 0.717873 0.284433 O\n0.409615 0.230297 0.287778 O\n0.407478 0.974356 0.397548 O\n0.896806 0.076183 0.339266 O\n0.823102 0.853361 0.592608 O\n0.590385 0.230297 0.787778 O\n0.675908 0.653474 0.908543 O\n0.393526 0.577903 0.837634 O\n0.572057 0.756464 0.510152 O\n0.592522 0.974356 0.897548 O\n0.427943 0.243536 0.489848 O\n0.102227 0.529417 0.094475 O\n0.592522 0.025644 0.602452 O\n0.590385 0.769703 0.712222 O\n0.324092 0.653474 0.408543 O\n0.606474 0.577903 0.337634 O\n0.932173 0.745657 0.985875 O\n0.409615 0.769703 0.212222 O\n0.188286 0.619410 0.685214 O\n0.909545 0.282127 0.715567 O\n0.407478 0.025644 0.102452 O\n0.897773 0.470583 0.905525 O\n0.572057 0.243536 0.989848 O\n0.324092 0.346526 0.091457 O\n0.823102 0.146639 0.907392 O\n0.188286 0.380590 0.814786 O\n0.176898 0.146639 0.407392 O\n0.067827 0.254343 0.014125 O\n0.102227 0.470583 0.405525 O\n0.307211 0.123937 0.690067 O\n0.393526 0.422097 0.662366 O\n0.090455 0.282127 0.215567 O\n0.896806 0.923817 0.160734 O\n0.307211 0.876063 0.809933 O\n0.692789 0.876063 0.309933 O\n0.427943 0.756464 0.010152 O\n0.811714 0.380590 0.314786 O\n0.103194 0.923817 0.660734 O\n0.811714 0.619410 0.185214 O\n0.103194 0.076183 0.839266 O\n0.897773 0.529417 0.594475 O\n0.909545 0.717873 0.784433 O\n0.176898 0.853361 0.092608 O\n0.932173 0.254343 0.514125 O\n0.606474 0.422097 0.162366 O\n0.692789 0.123937 0.190067 O\n0.675908 0.346526 0.591457 O\n0.067827 0.745657 0.485875 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9520546809154715,
"density_atomic": 0.0812718937392818,
"volume": 885.9151262178558,
"volume_molar": 7.409868877079297,
"formula_full": "Li4 V8 P12 O48",
"formula_reduced": "LiV2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -573.98864655,
"energy_per_atom": -7.972064535416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.41264655,
"band_gap": 1.3092,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.237000Z",
"spacegroup": 13
},
{
"id": "mp-1233388",
"created_at": "2022-09-04T14:48:25.262822Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.703601 0.023029 1.311148\n-0.095992 7.909622 1.416701\n-0.032815 0.113713 10.279649\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.994586 0.523354 0.979644 Ba\n0.550773 0.949458 0.464587 Ba\n0.264269 0.333629 0.423425 Mg\n0.002772 0.003713 0.498825 Mo\n0.998282 0.988205 0.003442 Mo\n0.473812 0.569861 0.218260 Mo\n0.551985 0.462476 0.755642 Mo\n0.823403 0.712243 0.290734 P\n0.268274 0.191935 0.196912 P\n0.180855 0.288517 0.728768 P\n0.734040 0.822925 0.792343 P\n0.719628 0.359886 0.440254 P\n0.645532 0.233532 0.047909 P\n0.243582 0.632075 0.581530 P\n0.373254 0.762243 0.934152 P\n0.947753 0.751744 0.154991 O\n0.251209 0.102643 0.348666 O\n0.050952 0.221148 0.855288 O\n0.773929 0.933169 0.653286 O\n0.631698 0.750010 0.277031 O\n0.257112 0.383210 0.207253 O\n0.370207 0.274012 0.746422 O\n0.744679 0.631038 0.792243 O\n0.866394 0.795537 0.400834 O\n0.137046 0.135804 0.120943 O\n0.153520 0.223467 0.603356 O\n0.842241 0.858318 0.895292 O\n0.836245 0.505043 0.330302 O\n0.459187 0.150043 0.131483 O\n0.397787 0.771229 0.075704 O\n0.228898 0.566380 0.454169 O\n0.637763 0.263140 0.898527 O\n0.713915 0.397584 0.579600 O\n0.375006 0.579645 0.904588 O\n0.433597 0.636230 0.607555 O\n0.679668 0.395840 0.096234 O\n0.136664 0.494766 0.706662 O\n0.204451 0.849827 0.902203 O\n0.169653 0.806668 0.587458 O\n0.770799 0.093882 0.092347 O\n0.813084 0.195588 0.418285 O\n0.530022 0.868419 0.831794 O\n0.536477 0.356567 0.396056 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mg-Mo-O-P",
"density": 3.6597002312164464,
"density_atomic": 0.0687480728143634,
"volume": 625.4720785571766,
"volume_molar": 8.7597230198165,
"formula_full": "Ba2 Mg1 Mo4 P8 O28",
"formula_reduced": "Ba2MgMo4(P2O7)4",
"formula_anonymous": "AB2C4D8E28",
"energy": -342.79917097,
"energy_per_atom": -7.972073743488371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.75517097,
"band_gap": 2.2343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.282000Z",
"spacegroup": 1
},
{
"id": "mp-1221100",
"created_at": "2022-09-04T14:40:26.897944Z",
"structure_string": "Na1 Ca1 Nb3 Bi2 O12\n1.0\n-2.796733 -2.796873 0.000000\n-2.796733 2.796873 0.000000\n-2.796733 0.000000 -16.354837\nNa Ca Nb Bi O\n1 1 3 2 12\ndirect\n0.931077 0.931077 0.137845 Na\n0.063609 0.063609 0.872781 Ca\n0.627505 0.627505 0.744990 Nb\n0.370798 0.370798 0.258403 Nb\n0.498155 0.498155 0.003690 Nb\n0.787839 0.787839 0.424321 Bi\n0.213815 0.213815 0.572370 Bi\n0.377387 0.877387 0.245226 O\n0.120168 0.620168 0.759664 O\n0.620168 0.120168 0.759664 O\n0.877387 0.377387 0.245226 O\n0.685496 0.685496 0.629007 O\n0.312996 0.312996 0.374009 O\n0.562582 0.562582 0.874837 O\n0.440132 0.440132 0.119736 O\n0.250639 0.750639 0.498722 O\n0.750639 0.250639 0.498722 O\n0.504804 0.004804 0.990393 O\n0.004804 0.504804 0.990393 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Na-Nb-O",
"density": 6.17685893397564,
"density_atomic": 0.07425977548493169,
"volume": 255.85857048349624,
"volume_molar": 8.109559611073662,
"formula_full": "Na1 Ca1 Nb3 Bi2 O12",
"formula_reduced": "NaCaNb3(BiO6)2",
"formula_anonymous": "ABC2D3E12",
"energy": -151.47027927,
"energy_per_atom": -7.972119961578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.22627927,
"band_gap": 1.3275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.867000Z",
"spacegroup": 107
},
{
"id": "mp-6213",
"created_at": "2022-09-04T14:42:23.091069Z",
"structure_string": "Na12 Sc8 V12 O48\n1.0\n-6.391847 6.391847 6.391847\n6.391847 -6.391847 6.391847\n6.391847 6.391847 -6.391847\nNa Sc V O\n12 8 12 48\ndirect\n0.375000 0.125000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.875000 0.625000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.625000 0.250000 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.625000 0.375000 0.250000 V\n0.750000 0.375000 0.625000 V\n0.250000 0.125000 0.875000 V\n0.875000 0.250000 0.125000 V\n0.625000 0.750000 0.375000 V\n0.375000 0.625000 0.750000 V\n0.125000 0.750000 0.875000 V\n0.750000 0.875000 0.125000 V\n0.375000 0.250000 0.625000 V\n0.250000 0.625000 0.375000 V\n0.875000 0.125000 0.750000 V\n0.125000 0.875000 0.250000 V\n0.412084 0.806079 0.799157 O\n0.887073 0.393995 0.087916 O\n0.106005 0.993077 0.693921 O\n0.506923 0.612927 0.700843 O\n0.693921 0.087916 0.700843 O\n0.612927 0.700843 0.506923 O\n0.612927 0.412084 0.106005 O\n0.700843 0.506923 0.612927 O\n0.806079 0.506923 0.393995 O\n0.993077 0.799157 0.887073 O\n0.799157 0.887073 0.993077 O\n0.700843 0.693921 0.087916 O\n0.412084 0.106005 0.612927 O\n0.393995 0.806079 0.506923 O\n0.087916 0.700843 0.693921 O\n0.106005 0.612927 0.412084 O\n0.506923 0.393995 0.806079 O\n0.087916 0.887073 0.393995 O\n0.993077 0.693921 0.106005 O\n0.193921 0.493077 0.606005 O\n0.693921 0.106005 0.993077 O\n0.799157 0.412084 0.806079 O\n0.393995 0.087916 0.887073 O\n0.887073 0.993077 0.799157 O\n0.587916 0.193921 0.200843 O\n0.112927 0.606005 0.912084 O\n0.893995 0.006923 0.306079 O\n0.493077 0.387073 0.299157 O\n0.306079 0.912084 0.299157 O\n0.387073 0.299157 0.493077 O\n0.387073 0.587916 0.893995 O\n0.299157 0.493077 0.387073 O\n0.112927 0.006923 0.200843 O\n0.606005 0.912084 0.112927 O\n0.200843 0.587916 0.193921 O\n0.193921 0.200843 0.587916 O\n0.306079 0.893995 0.006923 O\n0.006923 0.306079 0.893995 O\n0.912084 0.112927 0.606005 O\n0.493077 0.606005 0.193921 O\n0.893995 0.387073 0.587916 O\n0.912084 0.299157 0.306079 O\n0.606005 0.193921 0.493077 O\n0.587916 0.893995 0.387073 O\n0.299157 0.306079 0.912084 O\n0.200843 0.112927 0.006923 O\n0.006923 0.200843 0.112927 O\n0.806079 0.799157 0.412084 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Sc",
"V",
"O"
],
"chemical_system": "Na-O-Sc-V",
"density": 3.202879381724154,
"density_atomic": 0.07658626376997382,
"volume": 1044.5737402764457,
"volume_molar": 7.863212622680547,
"formula_full": "Na12 Sc8 V12 O48",
"formula_reduced": "Na3Sc2V3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -637.7744808699999,
"energy_per_atom": -7.9721810108749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.39848087,
"band_gap": 2.9985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.435000Z",
"spacegroup": 230
},
{
"id": "mp-17502",
"created_at": "2022-09-04T14:43:24.828462Z",
"structure_string": "Sr4 V4 P4 O24\n1.0\n9.887499 0.000000 0.000000\n0.000000 5.619000 0.000000\n0.000000 0.259538 8.585819\nSr V P O\n4 4 4 24\ndirect\n0.187771 0.862429 0.428876 Sr\n0.687771 0.137571 0.071124 Sr\n0.812229 0.137571 0.571124 Sr\n0.312229 0.862429 0.928876 Sr\n0.091290 0.344858 0.088053 V\n0.591290 0.655142 0.411947 V\n0.908710 0.655142 0.911947 V\n0.408710 0.344858 0.588053 V\n0.893976 0.663951 0.286146 P\n0.393976 0.336049 0.213854 P\n0.106024 0.336049 0.713854 P\n0.606024 0.663951 0.786146 P\n0.924828 0.876220 0.386278 O\n0.424828 0.123780 0.113722 O\n0.075172 0.123780 0.613722 O\n0.575172 0.876220 0.886278 O\n0.076605 0.681923 0.966366 O\n0.576605 0.318077 0.533634 O\n0.923395 0.318077 0.033634 O\n0.423395 0.681923 0.466366 O\n0.136895 0.086254 0.171833 O\n0.636895 0.913746 0.328167 O\n0.863105 0.913746 0.828167 O\n0.363105 0.086254 0.671833 O\n0.341070 0.253277 0.380133 O\n0.841070 0.746723 0.119867 O\n0.658930 0.746723 0.619867 O\n0.158930 0.253277 0.880133 O\n0.467788 0.526325 0.771301 O\n0.967788 0.473675 0.728699 O\n0.532212 0.473675 0.228699 O\n0.032212 0.526325 0.271301 O\n0.215193 0.504995 0.638830 O\n0.715193 0.495005 0.861170 O\n0.784807 0.495005 0.361170 O\n0.284807 0.504995 0.138830 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"V",
"P",
"O"
],
"chemical_system": "O-P-Sr-V",
"density": 3.697414918017325,
"density_atomic": 0.07547016288741895,
"volume": 477.00970320817055,
"volume_molar": 7.979498823903962,
"formula_full": "Sr4 V4 P4 O24",
"formula_reduced": "SrVPO6",
"formula_anonymous": "ABCD6",
"energy": -286.99854002,
"energy_per_atom": -7.972181667222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.71054002,
"band_gap": 2.1868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.081000Z",
"spacegroup": 14
},
{
"id": "mp-1193311",
"created_at": "2022-09-04T14:44:02.890887Z",
"structure_string": "Mo6 N2 O18\n1.0\n11.279258 0.000000 0.000000\n-5.639629 9.768124 0.000000\n0.000000 0.000000 3.616632\nMo N O\n6 2 18\ndirect\n0.648622 0.109278 0.750000 Mo\n0.890722 0.539343 0.750000 Mo\n0.460657 0.351378 0.750000 Mo\n0.351378 0.890722 0.250000 Mo\n0.109278 0.460657 0.250000 Mo\n0.539343 0.648622 0.250000 Mo\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.781883 0.279012 0.750000 O\n0.720988 0.502871 0.750000 O\n0.497129 0.218117 0.750000 O\n0.218117 0.720988 0.250000 O\n0.279012 0.497129 0.250000 O\n0.502871 0.781883 0.250000 O\n0.729095 0.015285 0.750000 O\n0.984715 0.713810 0.750000 O\n0.286190 0.270905 0.750000 O\n0.270905 0.984715 0.250000 O\n0.015285 0.286190 0.250000 O\n0.713810 0.729095 0.250000 O\n0.425878 0.919868 0.750000 O\n0.080132 0.506011 0.750000 O\n0.493989 0.574122 0.750000 O\n0.574122 0.080132 0.250000 O\n0.919868 0.493989 0.250000 O\n0.506011 0.425878 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 3.7157277989823876,
"density_atomic": 0.06524952170469368,
"volume": 398.470353816091,
"volume_molar": 9.229402151413474,
"formula_full": "Mo6 N2 O18",
"formula_reduced": "Mo3NO9",
"formula_anonymous": "AB3C9",
"energy": -207.28011068,
"energy_per_atom": -7.97231194923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.70211068,
"band_gap": 0.3119,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1401469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.549000Z",
"spacegroup": 176
},
{
"id": "mp-1228548",
"created_at": "2022-09-04T14:45:28.180960Z",
"structure_string": "Ba2 Ca1 Tb2 Ti3 Cu2 O14\n1.0\n3.905317 0.000000 0.000000\n0.000000 3.905317 0.000000\n0.000000 0.000000 19.879267\nBa Ca Tb Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.812911 Ba\n0.500000 0.500000 0.184340 Ba\n0.500000 0.500000 0.610967 Ca\n0.500000 0.500000 0.999427 Tb\n0.500000 0.500000 0.401127 Tb\n0.000000 0.000000 0.701352 Ti\n0.000000 0.000000 0.301077 Ti\n0.000000 0.000000 0.500757 Ti\n0.000000 0.000000 0.917827 Cu\n0.000000 0.000000 0.081235 Cu\n0.000000 0.500000 0.691346 O\n0.500000 0.000000 0.313319 O\n0.000000 0.500000 0.313319 O\n0.500000 0.000000 0.691346 O\n0.000000 0.500000 0.927416 O\n0.500000 0.000000 0.073114 O\n0.000000 0.500000 0.073114 O\n0.500000 0.000000 0.927416 O\n0.000000 0.000000 0.794822 O\n0.000000 0.000000 0.206608 O\n0.000000 0.000000 0.594840 O\n0.000000 0.000000 0.401519 O\n0.000000 0.500000 0.490401 O\n0.500000 0.000000 0.490401 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Tb",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tb-Ti",
"density": 6.173949259102556,
"density_atomic": 0.07915863397352955,
"volume": 303.18865795518326,
"volume_molar": 7.607686562673364,
"formula_full": "Ba2 Ca1 Tb2 Ti3 Cu2 O14",
"formula_reduced": "Ba2CaTb2Ti3(CuO7)2",
"formula_anonymous": "AB2C2D2E3F14",
"energy": -191.3358038,
"energy_per_atom": -7.972325158333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.7178038,
"band_gap": 0.4236000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.342000Z",
"spacegroup": 99
},
{
"id": "mp-753779",
"created_at": "2022-09-04T14:43:54.413444Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n6.149930 -0.001260 0.005818\n-0.002098 10.177840 0.002125\n-0.018842 0.001014 4.873571\nLi Mn P O\n2 4 4 16\ndirect\n0.259949 0.794642 0.748447 Li\n0.741723 0.296337 0.247488 Li\n0.002826 0.514700 0.706283 Mn\n0.494642 0.080048 0.792293 Mn\n0.504479 0.578576 0.210512 Mn\n0.996918 0.013927 0.296004 Mn\n0.006655 0.699886 0.169684 P\n0.502680 0.393589 0.671346 P\n0.497283 0.895511 0.329397 P\n0.993416 0.198944 0.829578 P\n0.997242 0.344955 0.918016 O\n0.019875 0.686219 0.484617 O\n0.186362 0.121388 0.958113 O\n0.210396 0.639424 0.019342 O\n0.294868 0.960975 0.477830 O\n0.307932 0.471426 0.546215 O\n0.499905 0.248843 0.573888 O\n0.517599 0.404318 0.985000 O\n0.483022 0.907545 0.015064 O\n0.499025 0.751488 0.426506 O\n0.691798 0.973759 0.454730 O\n0.705137 0.458052 0.521829 O\n0.789760 0.137126 0.978891 O\n0.813692 0.622528 0.041554 O\n0.981115 0.184961 0.514550 O\n0.001701 0.846685 0.082823 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3396651015846843,
"density_atomic": 0.08523122048163322,
"volume": 305.0525365362195,
"volume_molar": 7.06565120852368,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -207.28146287,
"energy_per_atom": -7.972363956538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.61746287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.923000Z",
"spacegroup": 4
},
{
"id": "mp-1218277",
"created_at": "2022-09-04T14:41:00.262211Z",
"structure_string": "Sr4 La8 Be4 O20\n1.0\n6.735375 0.000000 0.000000\n0.000000 7.400850 0.000000\n0.000000 0.000000 9.791039\nSr La Be O\n4 8 4 20\ndirect\n0.583009 0.981766 0.675344 Sr\n0.416991 0.481766 0.324656 Sr\n0.083009 0.481766 0.824656 Sr\n0.916991 0.981766 0.175344 Sr\n0.095919 0.746141 0.523819 La\n0.404081 0.746141 0.023819 La\n0.904081 0.246141 0.476181 La\n0.595919 0.246141 0.976181 La\n0.925073 0.527904 0.172271 La\n0.074927 0.027904 0.827729 La\n0.425073 0.027904 0.327729 La\n0.574927 0.527904 0.672271 La\n0.692459 0.749298 0.400570 Be\n0.807541 0.749298 0.900570 Be\n0.307541 0.249298 0.599430 Be\n0.192459 0.249298 0.099430 Be\n0.016028 0.749138 0.990290 O\n0.483972 0.749138 0.490290 O\n0.983972 0.249138 0.009710 O\n0.516028 0.249138 0.509710 O\n0.311081 0.059748 0.067506 O\n0.196205 0.440146 0.566873 O\n0.688919 0.559748 0.932494 O\n0.803795 0.940146 0.433127 O\n0.696205 0.940146 0.933127 O\n0.811081 0.559748 0.432494 O\n0.303795 0.440146 0.066873 O\n0.188919 0.059748 0.567506 O\n0.162800 0.745723 0.277979 O\n0.337200 0.745723 0.777979 O\n0.837200 0.245723 0.722021 O\n0.662800 0.245723 0.222021 O\n0.635408 0.750137 0.230583 O\n0.864592 0.750137 0.730583 O\n0.364592 0.250137 0.769417 O\n0.135408 0.250137 0.269417 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"La",
"Be",
"O"
],
"chemical_system": "Be-La-O-Sr",
"density": 6.184628158557412,
"density_atomic": 0.07376160153122872,
"volume": 488.0588172256339,
"volume_molar": 8.164330268033,
"formula_full": "Sr4 La8 Be4 O20",
"formula_reduced": "SrLa2BeO5",
"formula_anonymous": "ABC2D5",
"energy": -287.00667671,
"energy_per_atom": -7.972407686388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.26667671,
"band_gap": 3.8306,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.906000Z",
"spacegroup": 33
},
{
"id": "mp-1220818",
"created_at": "2022-09-04T14:41:18.929021Z",
"structure_string": "Na1 Bi1 W2 O8\n1.0\n-2.681080 2.681080 5.801240\n2.681080 -2.681080 5.801240\n2.681080 2.681080 -5.801240\nNa Bi W O\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Bi\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 W\n0.671039 0.060037 0.907350 O\n0.152687 0.763690 0.092650 O\n0.508425 0.922970 0.099568 O\n0.823402 0.408858 0.900432 O\n0.077030 0.176598 0.585456 O\n0.591142 0.491575 0.414544 O\n0.236310 0.328961 0.388997 O\n0.939963 0.847313 0.611003 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Na-O-W",
"density": 7.243834130093875,
"density_atomic": 0.07194172979910446,
"volume": 166.80166064271336,
"volume_molar": 8.370858994934766,
"formula_full": "Na1 Bi1 W2 O8",
"formula_reduced": "NaBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -95.66933071,
"energy_per_atom": -7.972444225833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.29733071,
"band_gap": 3.4038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.474000Z",
"spacegroup": 82
},
{
"id": "mp-624889",
"created_at": "2022-09-04T14:46:25.902951Z",
"structure_string": "C8\n1.0\n2.459909 -2.558498 0.000000\n2.459909 2.558498 0.000000\n0.000000 0.000000 5.431344\nC\n8\ndirect\n0.250000 0.250000 0.130661 C\n0.891782 0.391782 0.763364 C\n0.750000 0.750000 0.130661 C\n0.250000 0.250000 0.869339 C\n0.750000 0.750000 0.869339 C\n0.608218 0.108218 0.763364 C\n0.108218 0.608218 0.236636 C\n0.391782 0.891782 0.236636 C\n",
"nsites": 8,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 2.333812570762009,
"density_atomic": 0.1170168917169127,
"volume": 68.36619809859249,
"volume_molar": 5.146385852197105,
"formula_full": "C8",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -63.78070005,
"energy_per_atom": -7.97258750625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.78070005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.316000Z",
"spacegroup": 67
}
]
}