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=10224",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10222",
"results": [
{
"id": "mp-1184404",
"created_at": "2022-09-04T14:45:18.012776Z",
"structure_string": "Eu1 U3\n1.0\n4.491149 0.000000 0.000000\n0.000000 4.491149 0.000000\n0.000000 0.000000 4.491149\nEu U\n1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"U"
],
"chemical_system": "Eu-U",
"density": 15.875230462994748,
"density_atomic": 0.04415578402832484,
"volume": 90.58835864932439,
"volume_molar": 13.638396175089873,
"formula_full": "Eu1 U3",
"formula_reduced": "EuU3",
"formula_anonymous": "AB3",
"energy": -41.21811218,
"energy_per_atom": -10.304528045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.21811218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.884491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.330000Z",
"spacegroup": 221
},
{
"id": "mp-1080419",
"created_at": "2022-09-04T14:45:22.145567Z",
"structure_string": "Sm2 Bi4 Au2\n1.0\n4.676075 0.000000 0.000000\n0.000000 4.676075 0.000000\n0.000000 0.000000 9.994078\nSm Bi Au\n2 4 2\ndirect\n0.500000 0.000000 0.232926 Sm\n0.000000 0.500000 0.767074 Sm\n0.000000 0.500000 0.193457 Bi\n0.500000 0.000000 0.806543 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Sm",
"density": 11.630488800583334,
"density_atomic": 0.03660870074489412,
"volume": 218.5272855146539,
"volume_molar": 16.450025915874434,
"formula_full": "Sm2 Bi4 Au2",
"formula_reduced": "SmBi2Au",
"formula_anonymous": "ABC2",
"energy": -35.98319775,
"energy_per_atom": -4.49789971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.98319775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.663000Z",
"spacegroup": 129
},
{
"id": "mp-1236920",
"created_at": "2022-09-04T14:45:17.934812Z",
"structure_string": "Ag2 Sb6 Pb2 S12\n1.0\n5.864253 0.000000 0.000000\n0.000000 7.586258 0.000000\n0.000000 4.200440 14.751674\nAg Sb Pb S\n2 6 2 12\ndirect\n0.820986 0.260164 0.710155 Ag\n0.179014 0.260164 0.210155 Ag\n0.265927 0.341967 0.969373 Sb\n0.314671 0.668430 0.532748 Sb\n0.712241 0.650422 0.749370 Sb\n0.287759 0.650422 0.249370 Sb\n0.685329 0.668430 0.032748 Sb\n0.734073 0.341967 0.469373 Sb\n0.324760 0.015095 0.775498 Pb\n0.675240 0.015095 0.275498 Pb\n0.823593 0.929641 0.795743 S\n0.176407 0.929641 0.295743 S\n0.068045 0.531062 0.700039 S\n0.931955 0.531062 0.200039 S\n0.466769 0.860228 0.111760 S\n0.470802 0.218425 0.382613 S\n0.529198 0.218425 0.882613 S\n0.533231 0.860228 0.611760 S\n0.328381 0.679578 0.925536 S\n0.671619 0.679578 0.425536 S\n0.543628 0.344989 0.097165 S\n0.456372 0.344989 0.597165 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 4.416532852230934,
"density_atomic": 0.0335228603126795,
"volume": 656.2685819407493,
"volume_molar": 17.964280803694486,
"formula_full": "Ag2 Sb6 Pb2 S12",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -97.29953093999998,
"energy_per_atom": -4.422705951818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.26353094,
"band_gap": 1.2338000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0801676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.019000Z",
"spacegroup": 7
},
{
"id": "mp-1387400",
"created_at": "2022-09-04T14:45:17.956416Z",
"structure_string": "Ca2 Ti4 S8\n1.0\n-3.689663 3.689663 5.659939\n3.689663 -3.689663 5.659939\n3.689663 3.689663 -5.659939\nCa Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Ti\n0.375000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.671467 0.901151 0.770316 S\n0.098849 0.869165 0.770316 S\n0.098849 0.328533 0.229684 S\n0.078533 0.348849 0.729684 S\n0.619165 0.348849 0.270316 S\n0.651151 0.380835 0.729684 S\n0.130835 0.901151 0.229684 S\n0.651151 0.921467 0.270316 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"S"
],
"chemical_system": "Ca-S-Ti",
"density": 2.8454850198298614,
"density_atomic": 0.04542374022261366,
"volume": 308.20887781121706,
"volume_molar": 13.257694611862785,
"formula_full": "Ca2 Ti4 S8",
"formula_reduced": "Ca(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -92.34481699,
"energy_per_atom": -6.596058356428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.32081699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9675219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.003000Z",
"spacegroup": 141
},
{
"id": "mp-1207979",
"created_at": "2022-09-04T14:45:17.988383Z",
"structure_string": "U2 Si6 Ni3\n1.0\n1.988821 -10.534105 0.000000\n1.988821 10.534105 0.000000\n0.000000 0.000000 3.974117\nU Si Ni\n2 6 3\ndirect\n0.828275 0.171725 0.000000 U\n0.171725 0.828275 0.000000 U\n0.939749 0.060251 0.500000 Si\n0.060251 0.939749 0.500000 Si\n0.560470 0.439530 0.000000 Si\n0.439530 0.560470 0.000000 Si\n0.721133 0.278867 0.500000 Si\n0.278867 0.721133 0.500000 Si\n0.614394 0.385606 0.500000 Ni\n0.385606 0.614394 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 11,
"nelements": 3,
"elements": [
"U",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-U",
"density": 8.183585546570736,
"density_atomic": 0.06605849890977984,
"volume": 166.51907296627155,
"volume_molar": 9.116375423887254,
"formula_full": "U2 Si6 Ni3",
"formula_reduced": "U2(Si2Ni)3",
"formula_anonymous": "A2B3C6",
"energy": -77.65484358,
"energy_per_atom": -7.059531234545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.08084358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1024705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.012000Z",
"spacegroup": 65
},
{
"id": "mp-1211776",
"created_at": "2022-09-04T14:45:17.991049Z",
"structure_string": "K4 Ti4 Si12 O44\n1.0\n9.946297 0.000000 0.000000\n0.000000 7.292463 0.000000\n0.000000 0.399971 13.027480\nK Ti Si O\n4 4 12 44\ndirect\n0.214068 0.761644 0.099164 K\n0.785932 0.238356 0.900836 K\n0.714068 0.238356 0.400836 K\n0.285932 0.761644 0.599164 K\n0.706455 0.769252 0.295438 Ti\n0.293545 0.230748 0.704562 Ti\n0.206455 0.230748 0.204562 Ti\n0.793545 0.769252 0.795438 Ti\n0.787595 0.774073 0.053000 Si\n0.212405 0.225927 0.947000 Si\n0.287595 0.225927 0.447000 Si\n0.712405 0.774073 0.553000 Si\n0.937901 0.486855 0.173228 Si\n0.062099 0.513145 0.826772 Si\n0.437901 0.513145 0.326772 Si\n0.562099 0.486855 0.673228 Si\n0.397978 0.919758 0.331600 Si\n0.602022 0.080242 0.668400 Si\n0.897978 0.080242 0.168400 Si\n0.102022 0.919758 0.831600 Si\n0.871282 0.583506 0.275248 O\n0.128718 0.416494 0.724752 O\n0.371282 0.416494 0.224752 O\n0.628718 0.583506 0.775248 O\n0.561420 0.925707 0.321152 O\n0.438580 0.074293 0.678848 O\n0.061420 0.074293 0.178848 O\n0.938580 0.925707 0.821152 O\n0.851779 0.983070 0.060918 O\n0.148221 0.016930 0.939082 O\n0.351779 0.016930 0.439082 O\n0.648221 0.983070 0.560918 O\n0.852168 0.297113 0.155211 O\n0.147832 0.702887 0.844789 O\n0.352168 0.702887 0.344789 O\n0.647832 0.297113 0.655211 O\n0.678815 0.740349 0.145731 O\n0.321185 0.259651 0.854269 O\n0.178815 0.259651 0.354269 O\n0.821185 0.740349 0.645731 O\n0.481732 0.576441 0.090007 O\n0.518268 0.423559 0.909993 O\n0.981732 0.423559 0.409993 O\n0.018268 0.576441 0.590007 O\n0.771826 0.754731 0.438067 O\n0.228174 0.245269 0.561933 O\n0.271826 0.245269 0.061933 O\n0.728174 0.754731 0.938067 O\n0.821449 0.978744 0.263893 O\n0.178551 0.021256 0.736107 O\n0.321449 0.021256 0.236107 O\n0.678551 0.978744 0.763893 O\n0.494338 0.295535 0.110015 O\n0.505662 0.704465 0.889985 O\n0.994338 0.704465 0.389985 O\n0.005662 0.295535 0.610015 O\n0.914008 0.628975 0.073698 O\n0.085992 0.371025 0.926302 O\n0.414008 0.371025 0.426302 O\n0.585992 0.628975 0.573698 O\n0.596285 0.552202 0.316604 O\n0.403715 0.447798 0.683396 O\n0.096285 0.447798 0.183396 O\n0.903715 0.552202 0.816604 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Ti",
"Si",
"O"
],
"chemical_system": "K-O-Si-Ti",
"density": 2.4406850731775593,
"density_atomic": 0.06773044067925842,
"volume": 944.9222440922223,
"volume_molar": 8.891335564341313,
"formula_full": "K4 Ti4 Si12 O44",
"formula_reduced": "KTiSi3O11",
"formula_anonymous": "ABC3D11",
"energy": -475.63999063,
"energy_per_atom": -7.43187485359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.41199063,
"band_gap": 0.5903,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9865929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.286000Z",
"spacegroup": 14
},
{
"id": "mp-1214262",
"created_at": "2022-09-04T14:45:17.996518Z",
"structure_string": "C40 F48\n1.0\n7.739050 7.759079 0.000000\n-7.739050 7.759079 0.000000\n0.000000 2.768811 9.780332\nC F\n40 48\ndirect\n0.417095 0.374501 0.844958 C\n0.582905 0.625499 0.155042 C\n0.625499 0.582905 0.655042 C\n0.374501 0.417095 0.344958 C\n0.779975 0.181053 0.691896 C\n0.220025 0.818947 0.308104 C\n0.818947 0.220025 0.808104 C\n0.181053 0.779975 0.191896 C\n0.555973 0.239955 0.737870 C\n0.444027 0.760045 0.262130 C\n0.760045 0.444027 0.762130 C\n0.239955 0.555973 0.237870 C\n0.434325 0.164539 0.790552 C\n0.565675 0.835461 0.209448 C\n0.835461 0.565675 0.709448 C\n0.164539 0.434325 0.290552 C\n0.200208 0.875147 0.529919 C\n0.799792 0.124853 0.470081 C\n0.124853 0.799792 0.970081 C\n0.875147 0.200208 0.029919 C\n0.659876 0.132657 0.536878 C\n0.340124 0.867343 0.463122 C\n0.867343 0.340124 0.963122 C\n0.132657 0.659876 0.036878 C\n0.546897 0.354832 0.768493 C\n0.453103 0.645168 0.231507 C\n0.645168 0.453103 0.731507 C\n0.354832 0.546897 0.268493 C\n0.665314 0.189447 0.661037 C\n0.334686 0.810553 0.338963 C\n0.810553 0.334686 0.838963 C\n0.189447 0.665314 0.161037 C\n0.355921 0.240619 0.890021 C\n0.644079 0.759381 0.109979 C\n0.759381 0.644079 0.609979 C\n0.240619 0.355921 0.390021 C\n0.868483 0.119555 0.592048 C\n0.131517 0.880445 0.407952 C\n0.880445 0.131517 0.907952 C\n0.119555 0.868483 0.092048 C\n0.162756 0.767897 0.623142 F\n0.837244 0.232103 0.376858 F\n0.232103 0.837244 0.876858 F\n0.767897 0.162756 0.123142 F\n0.761057 0.766565 0.615098 F\n0.238943 0.233435 0.384902 F\n0.233435 0.238943 0.884902 F\n0.766565 0.761057 0.115098 F\n0.178498 0.973939 0.592154 F\n0.821502 0.026061 0.407846 F\n0.026061 0.821502 0.907846 F\n0.973939 0.178498 0.092154 F\n0.374330 0.154632 0.686052 F\n0.625670 0.845368 0.313948 F\n0.845368 0.625670 0.813948 F\n0.154632 0.374330 0.186052 F\n0.572255 0.580510 0.544335 F\n0.427745 0.419490 0.455665 F\n0.419490 0.427745 0.955665 F\n0.580510 0.572255 0.044335 F\n0.404612 0.797617 0.551245 F\n0.595388 0.202383 0.448755 F\n0.202383 0.595388 0.948755 F\n0.797617 0.404612 0.051245 F\n0.629589 0.807146 0.979570 F\n0.370411 0.192854 0.020430 F\n0.192854 0.370411 0.520430 F\n0.807146 0.629589 0.479570 F\n0.605268 0.015082 0.575136 F\n0.394732 0.984918 0.424864 F\n0.984918 0.394732 0.924864 F\n0.015082 0.605268 0.075136 F\n0.887098 0.998152 0.647933 F\n0.112902 0.001848 0.352067 F\n0.001848 0.112902 0.852067 F\n0.998152 0.887098 0.147933 F\n0.550373 0.649377 0.737926 F\n0.449627 0.350623 0.262074 F\n0.350623 0.449627 0.762074 F\n0.649377 0.550373 0.237926 F\n0.451932 0.046605 0.856569 F\n0.548068 0.953395 0.143431 F\n0.953395 0.548068 0.643431 F\n0.046605 0.451932 0.356569 F\n0.819522 0.017761 0.948364 F\n0.180478 0.982239 0.051636 F\n0.982239 0.180478 0.551636 F\n0.017761 0.819522 0.448364 F\n",
"nsites": 88,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 1.9684143365046571,
"density_atomic": 0.07492060103977778,
"volume": 1174.5768023574442,
"volume_molar": 8.038030496849125,
"formula_full": "C40 F48",
"formula_reduced": "C5F6",
"formula_anonymous": "A5B6",
"energy": -572.84288053,
"energy_per_atom": -6.509578187840909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.66688053,
"band_gap": 2.9654,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.811000Z",
"spacegroup": 15
},
{
"id": "mp-753251",
"created_at": "2022-09-04T14:45:18.000810Z",
"structure_string": "Li5 Co2 O6\n1.0\n-5.439459 0.000000 0.000000\n0.086649 5.468450 0.000000\n-0.005611 -2.639953 -4.900610\nLi Co O\n5 2 6\ndirect\n0.885571 0.491047 0.192365 Li\n0.868435 0.986608 0.800978 Li\n0.438701 0.266799 0.961160 Li\n0.148941 0.998802 0.205178 Li\n0.099535 0.502825 0.810690 Li\n0.652111 0.329032 0.508709 Co\n0.339267 0.689748 0.503365 Co\n0.797233 0.117544 0.197229 O\n0.768314 0.334918 0.811236 O\n0.695269 0.675894 0.519663 O\n0.312402 0.319358 0.499172 O\n0.219287 0.619409 0.176165 O\n0.219269 0.932992 0.822498 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.831547513188353,
"density_atomic": 0.08918118879611603,
"volume": 145.77065158573183,
"volume_molar": 6.7527029425091865,
"formula_full": "Li5 Co2 O6",
"formula_reduced": "Li5(CoO3)2",
"formula_anonymous": "A2B5C6",
"energy": -75.88813538,
"energy_per_atom": -5.8375488753846145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.49013538,
"band_gap": 0.9501,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9995849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.106000Z",
"spacegroup": 1
},
{
"id": "mp-723352",
"created_at": "2022-09-04T14:45:18.008650Z",
"structure_string": "Li22 S11\n1.0\n36.769204 -1.998126 0.000000\n36.769204 1.998126 0.000000\n36.660621 0.000000 3.459152\nLi S\n22 11\ndirect\n0.674839 0.675902 0.685921 Li\n0.032835 0.041155 0.056273 Li\n0.011887 0.036212 0.019008 Li\n0.379553 0.399850 0.378091 Li\n0.411392 0.413221 0.393806 Li\n0.419256 0.437439 0.441976 Li\n0.751868 0.740360 0.760217 Li\n0.784780 0.796499 0.806316 Li\n0.168982 0.146981 0.160700 Li\n0.117551 0.123816 0.099832 Li\n0.473960 0.467824 0.490505 Li\n0.523241 0.533890 0.511575 Li\n0.850476 0.843344 0.829162 Li\n0.895235 0.872871 0.891289 Li\n0.192026 0.206711 0.214922 Li\n0.244229 0.261980 0.244508 Li\n0.558033 0.571462 0.573553 Li\n0.619732 0.604099 0.618207 Li\n0.920536 0.929536 0.944622 Li\n0.980965 0.988779 0.964359 Li\n0.282083 0.301395 0.303462 Li\n0.667483 0.657574 0.651498 Li\n0.013910 0.991796 0.997885 S\n0.372522 0.362224 0.360419 S\n0.728543 0.732913 0.722413 S\n0.465387 0.457177 0.441708 S\n0.103787 0.089182 0.080019 S\n0.807641 0.819275 0.827775 S\n0.534749 0.558797 0.541671 S\n0.915655 0.916253 0.894330 S\n0.167771 0.189266 0.187873 S\n0.278549 0.267371 0.270242 S\n0.622522 0.646392 0.640051 S\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Li",
"S"
],
"chemical_system": "Li-S",
"density": 1.6511715701994898,
"density_atomic": 0.06492428853736593,
"volume": 508.2843531047319,
"volume_molar": 9.275636122734056,
"formula_full": "Li22 S11",
"formula_reduced": "Li2S",
"formula_anonymous": "AB2",
"energy": -134.41596168999996,
"energy_per_atom": -4.0732109603030295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.88296169,
"band_gap": 1.9207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.260000Z",
"spacegroup": 1
},
{
"id": "mp-1193824",
"created_at": "2022-09-04T14:45:17.966097Z",
"structure_string": "La2 I6 O18\n1.0\n7.140232 0.000000 0.000000\n0.000000 8.206791 0.000000\n0.000000 0.000000 6.695859\nLa I O\n2 6 18\ndirect\n0.500000 0.000000 0.607658 La\n0.000000 0.500000 0.392342 La\n0.000000 0.793980 0.854751 I\n0.000000 0.206020 0.854751 I\n0.500000 0.706020 0.145249 I\n0.500000 0.293980 0.145249 I\n0.500000 0.500000 0.610846 I\n0.000000 0.000000 0.389154 I\n0.825891 0.855036 0.521934 O\n0.825891 0.144964 0.521934 O\n0.174109 0.855036 0.521934 O\n0.174109 0.144964 0.521934 O\n0.674109 0.644964 0.478066 O\n0.674109 0.355036 0.478066 O\n0.325891 0.644964 0.478066 O\n0.325891 0.355036 0.478066 O\n0.500000 0.000000 0.263512 O\n0.000000 0.500000 0.736488 O\n0.173743 0.000000 0.897895 O\n0.826257 0.000000 0.897895 O\n0.326257 0.500000 0.102105 O\n0.673743 0.500000 0.102105 O\n0.500000 0.765199 0.876083 O\n0.500000 0.234801 0.876083 O\n0.000000 0.734801 0.123917 O\n0.000000 0.265199 0.123917 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"I",
"O"
],
"chemical_system": "I-La-O",
"density": 5.616972479199275,
"density_atomic": 0.06626456503628583,
"volume": 392.3665685538365,
"volume_molar": 9.088025789805357,
"formula_full": "La2 I6 O18",
"formula_reduced": "La(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -134.63988901000002,
"energy_per_atom": -5.178457269615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.27388901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9394199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.506000Z",
"spacegroup": 59
},
{
"id": "mp-776288",
"created_at": "2022-09-04T14:45:17.977242Z",
"structure_string": "Fe4 P4 O16\n1.0\n4.781092 0.000000 0.000000\n0.000000 6.593237 0.000000\n0.000000 0.000000 8.750804\nFe P O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.471618 0.250000 0.175839 P\n0.971618 0.750000 0.324161 P\n0.028382 0.250000 0.675839 P\n0.528382 0.750000 0.824161 P\n0.326240 0.056522 0.119660 O\n0.326240 0.443478 0.119660 O\n0.783147 0.250000 0.120099 O\n0.940930 0.750000 0.144105 O\n0.440930 0.250000 0.355895 O\n0.283147 0.750000 0.379901 O\n0.826240 0.556522 0.380340 O\n0.826240 0.943478 0.380340 O\n0.173760 0.056522 0.619660 O\n0.173760 0.443478 0.619660 O\n0.716853 0.250000 0.620099 O\n0.559070 0.750000 0.644105 O\n0.059070 0.250000 0.855895 O\n0.216853 0.750000 0.879901 O\n0.673760 0.556522 0.880340 O\n0.673760 0.943478 0.880340 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.6314812389149864,
"density_atomic": 0.08700365493076727,
"volume": 275.8504802941656,
"volume_molar": 6.921710087687799,
"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -190.01138495,
"energy_per_atom": -7.917141039583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.99538495,
"band_gap": 1.6668000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0023331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.448000Z",
"spacegroup": 62
},
{
"id": "mp-1110782",
"created_at": "2022-09-04T14:45:17.979836Z",
"structure_string": "K2 Rb1 Ce1 Br6\n1.0\n0.000000 6.151277 6.151277\n6.151277 0.000000 6.151277\n6.151277 6.151277 0.000000\nK Rb Ce Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.764555 0.235445 0.235445 Br\n0.235445 0.235445 0.764555 Br\n0.235445 0.764555 0.764555 Br\n0.235445 0.764555 0.235445 Br\n0.764555 0.235445 0.764555 Br\n0.764555 0.764555 0.235445 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-K-Rb",
"density": 2.7938196495744263,
"density_atomic": 0.02148197225858965,
"volume": 465.506606173065,
"volume_molar": 28.03346307084082,
"formula_full": "K2 Rb1 Ce1 Br6",
"formula_reduced": "K2RbCeBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.38134684,
"energy_per_atom": -3.938134684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.17734684,
"band_gap": 0.3159,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.718000Z",
"spacegroup": 225
}
]
}