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=11518",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=11516",
"results": [
{
"id": "mp-39843",
"created_at": "2022-09-04T14:40:06.064145Z",
"structure_string": "K8 Na4 V4 O4 F20\n1.0\n1.736404 4.910619 3.007868\n-10.363407 0.000095 5.984292\n3.417393 -4.832467 5.920072\nK Na V O F\n8 4 4 4 20\ndirect\n0.499997 0.499981 0.255444 K\n0.000010 0.749959 0.755601 K\n0.500001 0.000026 0.255404 K\n0.000015 0.249975 0.755540 K\n0.500001 0.499971 0.755434 K\n0.000013 0.749977 0.255474 K\n0.500004 0.000019 0.755503 K\n0.000018 0.249979 0.255510 K\n0.999999 0.499976 0.502756 Na\n0.500003 0.749978 0.002589 Na\n0.000010 0.000004 0.502759 Na\n0.500004 0.249978 0.002539 Na\n0.999982 0.499927 0.017960 V\n0.499965 0.750037 0.517288 V\n0.000047 0.000057 0.017962 V\n0.500041 0.249914 0.517268 V\n0.999990 0.499979 0.219188 O\n0.499998 0.750021 0.718606 O\n0.999991 0.000103 0.219182 O\n0.499998 0.249974 0.718552 O\n0.999964 0.499994 0.774727 F\n0.499995 0.750006 0.274173 F\n0.000010 0.000210 0.774823 F\n0.500010 0.249993 0.274062 F\n0.730389 0.634035 0.493454 F\n0.231085 0.884343 0.994215 F\n0.730480 0.133997 0.493477 F\n0.231103 0.384305 0.994214 F\n0.730382 0.365942 0.493443 F\n0.231060 0.615610 0.994271 F\n0.730401 0.866021 0.493464 F\n0.231189 0.115708 0.994245 F\n0.269532 0.634041 0.493521 F\n0.768929 0.884346 0.994223 F\n0.269540 0.134004 0.493484 F\n0.768877 0.384233 0.994219 F\n0.269631 0.365943 0.493447 F\n0.768930 0.615611 0.994286 F\n0.269540 0.866146 0.493476 F\n0.768869 0.115679 0.994218 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"O",
"F"
],
"chemical_system": "F-K-Na-O-V",
"density": 2.900454025981412,
"density_atomic": 0.06638412079835733,
"volume": 602.553736028237,
"volume_molar": 9.071658534564818,
"formula_full": "K8 Na4 V4 O4 F20",
"formula_reduced": "K2NaVOF5",
"formula_anonymous": "ABCD2E5",
"energy": -229.84633414,
"energy_per_atom": -5.7461583535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.05833414,
"band_gap": 2.6098000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.706000Z",
"spacegroup": 107
},
{
"id": "mp-20838",
"created_at": "2022-09-04T14:40:06.107254Z",
"structure_string": "Ca2 In8 Ir2\n1.0\n4.296955 0.000000 0.000000\n0.000000 7.594485 0.000000\n0.000000 0.000000 8.790134\nCa In Ir\n2 8 2\ndirect\n0.000000 0.401782 0.250000 Ca\n0.000000 0.598218 0.750000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.315134 0.565130 In\n0.500000 0.067313 0.250000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.932687 0.750000 In\n0.500000 0.315134 0.934870 In\n0.500000 0.684866 0.065130 In\n0.500000 0.684866 0.434870 In\n0.000000 0.804813 0.250000 Ir\n0.000000 0.195187 0.750000 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"In",
"Ir"
],
"chemical_system": "Ca-In-Ir",
"density": 8.006795285988307,
"density_atomic": 0.041833732609036445,
"volume": 286.8498518204875,
"volume_molar": 14.395418205400983,
"formula_full": "Ca2 In8 Ir2",
"formula_reduced": "CaIn4Ir",
"formula_anonymous": "ABC4",
"energy": -47.68856015,
"energy_per_atom": -3.974046679166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.68856015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.246000Z",
"spacegroup": 51
},
{
"id": "mp-1214839",
"created_at": "2022-09-04T14:40:06.042848Z",
"structure_string": "Al3 Bi1 B4 O12\n1.0\n3.664119 -4.712958 0.000000\n3.664119 4.712958 0.000000\n-2.397904 0.000000 5.466974\nAl Bi B O\n3 1 4 12\ndirect\n0.055909 0.944091 0.500000 Al\n0.944091 0.500000 0.055909 Al\n0.500000 0.055909 0.944091 Al\n0.500000 0.500000 0.500000 Bi\n0.443479 0.556521 0.000000 B\n0.556521 0.000000 0.443479 B\n0.000000 0.443479 0.556521 B\n0.000000 0.000000 0.000000 B\n0.591109 0.408891 0.000000 O\n0.408891 0.000000 0.591109 O\n0.000000 0.591109 0.408891 O\n0.275431 0.529242 0.121452 O\n0.529242 0.121452 0.275431 O\n0.724569 0.878548 0.470758 O\n0.121452 0.275431 0.529242 O\n0.470758 0.724569 0.878548 O\n0.878548 0.470758 0.724569 O\n0.851624 0.148376 0.000000 O\n0.148376 0.000000 0.851624 O\n0.000000 0.851624 0.148376 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Bi",
"B",
"O"
],
"chemical_system": "Al-B-Bi-O",
"density": 4.618512200731865,
"density_atomic": 0.10592289746666823,
"volume": 188.81658714343223,
"volume_molar": 5.685400328002777,
"formula_full": "Al3 Bi1 B4 O12",
"formula_reduced": "Al3Bi(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -159.94708652,
"energy_per_atom": -7.997354326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.70308652,
"band_gap": 4.162300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.280000Z",
"spacegroup": 155
},
{
"id": "mp-706229",
"created_at": "2022-09-04T14:40:06.050984Z",
"structure_string": "Ba4 La4 Fe4 Cu4 O22\n1.0\n5.602912 0.000000 0.000000\n0.000000 5.602912 0.000000\n0.000000 0.000000 16.007907\nBa La Fe Cu O\n4 4 4 4 22\ndirect\n0.500000 0.000000 0.621276 Ba\n0.000000 0.500000 0.873745 Ba\n0.000000 0.500000 0.621276 Ba\n0.500000 0.000000 0.873745 Ba\n0.500000 0.000000 0.122956 La\n0.000000 0.500000 0.370595 La\n0.000000 0.500000 0.122956 La\n0.500000 0.000000 0.370595 La\n0.000000 0.000000 0.252153 Fe\n0.500000 0.500000 0.481267 Fe\n0.000000 0.000000 0.734100 Fe\n0.500000 0.500000 0.003553 Fe\n0.500000 0.500000 0.246967 Cu\n0.000000 0.000000 0.495602 Cu\n0.500000 0.500000 0.761794 Cu\n0.000000 0.000000 0.010767 Cu\n0.500000 0.500000 0.125382 O\n0.247345 0.752655 0.252743 O\n0.247345 0.247345 0.252743 O\n0.000000 0.000000 0.372490 O\n0.000000 0.000000 0.135794 O\n0.752655 0.752655 0.252743 O\n0.752655 0.247345 0.252743 O\n0.741364 0.258636 0.490213 O\n0.741364 0.741364 0.490213 O\n0.500000 0.500000 0.365935 O\n0.258636 0.258636 0.490213 O\n0.258636 0.741364 0.490213 O\n0.246747 0.753253 0.752021 O\n0.246747 0.246747 0.752021 O\n0.000000 0.000000 0.617835 O\n0.753253 0.753253 0.752021 O\n0.753253 0.246747 0.752021 O\n0.754652 0.245349 0.013230 O\n0.754652 0.754652 0.013230 O\n0.500000 0.500000 0.887047 O\n0.245349 0.245348 0.013230 O\n0.245348 0.754652 0.013230 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ba",
"La",
"Fe",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Fe-La-O",
"density": 6.3922144825084635,
"density_atomic": 0.0756173478565328,
"volume": 502.5301875450141,
"volume_molar": 7.963967172487563,
"formula_full": "Ba4 La4 Fe4 Cu4 O22",
"formula_reduced": "Ba2La2Fe2Cu2O11",
"formula_anonymous": "A2B2C2D2E11",
"energy": -274.34119187,
"energy_per_atom": -7.219505049210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.20319187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.6265797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.827000Z",
"spacegroup": 99
},
{
"id": "mp-707754",
"created_at": "2022-09-04T14:40:06.138046Z",
"structure_string": "Ca4 H8 I8 O28\n1.0\n10.162595 0.000000 0.000000\n0.000000 7.627549 0.000000\n0.000000 0.761166 8.572284\nCa H I O\n4 8 8 28\ndirect\n0.008060 0.163553 0.787342 Ca\n0.508060 0.336447 0.212658 Ca\n0.991940 0.836447 0.212658 Ca\n0.491940 0.663553 0.787342 Ca\n0.005238 0.818719 0.631082 H\n0.505238 0.681281 0.368918 H\n0.994762 0.181281 0.368918 H\n0.494762 0.318719 0.631082 H\n0.098009 0.779222 0.778711 H\n0.598009 0.720778 0.221289 H\n0.901991 0.220778 0.221289 H\n0.401991 0.279222 0.778711 H\n0.690081 0.043259 0.971975 I\n0.190081 0.456741 0.028025 I\n0.309919 0.956741 0.028025 I\n0.809919 0.543259 0.971975 I\n0.186496 0.445662 0.485206 I\n0.686496 0.054338 0.514794 I\n0.813504 0.554338 0.514794 I\n0.313504 0.945662 0.485206 I\n0.859652 0.957860 0.978129 O\n0.359652 0.542140 0.021871 O\n0.140348 0.042140 0.021871 O\n0.640348 0.457860 0.978129 O\n0.669859 0.104023 0.169864 O\n0.169859 0.395977 0.830136 O\n0.330141 0.895977 0.830136 O\n0.830141 0.604023 0.169864 O\n0.602267 0.831057 0.991506 O\n0.102267 0.668943 0.008494 O\n0.397733 0.168943 0.008494 O\n0.897733 0.331057 0.991506 O\n0.813345 0.114765 0.649803 O\n0.313345 0.385235 0.350197 O\n0.186655 0.885235 0.350197 O\n0.686655 0.614765 0.649803 O\n0.936766 0.480337 0.661455 O\n0.436766 0.019663 0.338545 O\n0.063234 0.519663 0.338545 O\n0.563234 0.980337 0.661455 O\n0.122160 0.222651 0.538688 O\n0.622160 0.277349 0.461312 O\n0.877840 0.777349 0.461312 O\n0.377840 0.722651 0.538688 O\n0.071939 0.870251 0.696296 O\n0.571939 0.629749 0.303704 O\n0.928061 0.129749 0.303704 O\n0.428061 0.370251 0.696296 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 4.077323303279425,
"density_atomic": 0.07223622830063689,
"volume": 664.4865205341403,
"volume_molar": 8.336731999540048,
"formula_full": "Ca4 H8 I8 O28",
"formula_reduced": "CaH2I2O7",
"formula_anonymous": "AB2C2D7",
"energy": -255.42641684,
"energy_per_atom": -5.321383684166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.19041684,
"band_gap": 3.3605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.950000Z",
"spacegroup": 14
},
{
"id": "mp-1285136",
"created_at": "2022-09-04T14:40:06.151664Z",
"structure_string": "Li2 Co4 O8\n1.0\n2.932011 -4.822568 1.598318\n-0.052139 4.756496 3.479095\n-2.803666 -4.748007 1.586199\nLi Co O\n2 4 8\ndirect\n0.499983 0.999964 0.499969 Li\n0.000036 0.000038 0.000048 Li\n0.500021 0.499998 0.500019 Co\n0.999978 0.499975 0.999995 Co\n0.999766 0.500008 0.500177 Co\n0.500176 0.500020 0.999783 Co\n0.719180 0.713024 0.237999 O\n0.219287 0.713469 0.737840 O\n0.780734 0.286543 0.262149 O\n0.280829 0.286985 0.762020 O\n0.247479 0.294293 0.260448 O\n0.747583 0.294154 0.760701 O\n0.752501 0.705625 0.739541 O\n0.252448 0.705902 0.239312 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.514094484134481,
"density_atomic": 0.10078737155068979,
"volume": 138.9062913795591,
"volume_molar": 5.975094565266281,
"formula_full": "Li2 Co4 O8",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -92.1001574,
"energy_per_atom": -6.578582671428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.0521574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.897000Z",
"spacegroup": 2
},
{
"id": "mp-1028080",
"created_at": "2022-09-04T14:40:06.161813Z",
"structure_string": "Mg14 Mn1 Cd1\n1.0\n6.290473 -0.000000 0.000000\n-3.145237 5.447709 0.000000\n0.000000 0.000000 9.929649\nMg Mn Cd\n14 1 1\ndirect\n0.165358 0.832679 0.125000 Mg\n0.167317 0.833658 0.625000 Mg\n0.667321 0.334642 0.125000 Mg\n0.666342 0.332683 0.625000 Mg\n0.667321 0.832679 0.125000 Mg\n0.666342 0.833658 0.625000 Mg\n0.325775 0.174225 0.364445 Mg\n0.325775 0.174225 0.885555 Mg\n0.325775 0.651552 0.364445 Mg\n0.325775 0.651552 0.885555 Mg\n0.848448 0.174225 0.364445 Mg\n0.848448 0.174225 0.885555 Mg\n0.833333 0.666667 0.375366 Mg\n0.833333 0.666667 0.874634 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Cd"
],
"chemical_system": "Cd-Mg-Mn",
"density": 2.477170529882538,
"density_atomic": 0.04702067747716354,
"volume": 340.2758288153269,
"volume_molar": 12.807430864697267,
"formula_full": "Mg14 Mn1 Cd1",
"formula_reduced": "Mg14MnCd",
"formula_anonymous": "ABC14",
"energy": -30.70964702,
"energy_per_atom": -1.91935293875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.70964702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0218056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.539000Z",
"spacegroup": 187
},
{
"id": "mp-556382",
"created_at": "2022-09-04T14:40:06.197885Z",
"structure_string": "Eu2 Cl2 F2\n1.0\n4.134500 0.000000 0.000000\n0.000000 4.134500 0.000000\n0.000000 0.000000 7.031921\nEu Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.794362 Eu\n0.500000 0.000000 0.205638 Eu\n0.000000 0.500000 0.353547 Cl\n0.500000 0.000000 0.646453 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Cl",
"F"
],
"chemical_system": "Cl-Eu-F",
"density": 5.702971743761131,
"density_atomic": 0.04991502291593629,
"volume": 120.20429220487024,
"volume_molar": 12.064786126898323,
"formula_full": "Eu2 Cl2 F2",
"formula_reduced": "EuClF",
"formula_anonymous": "ABC",
"energy": -48.93435561000001,
"energy_per_atom": -8.155725935000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.78235561,
"band_gap": 0.1154999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.495000Z",
"spacegroup": 129
},
{
"id": "mp-7137",
"created_at": "2022-09-04T14:40:06.205500Z",
"structure_string": "Li4 Tb4 O8\n1.0\n3.413793 0.000000 0.000000\n0.000000 5.342850 0.000000\n0.000000 0.000000 11.309436\nLi Tb O\n4 4 8\ndirect\n0.250000 0.097312 0.566285 Li\n0.750000 0.902688 0.433715 Li\n0.750000 0.597312 0.933715 Li\n0.250000 0.402688 0.066285 Li\n0.250000 0.453704 0.359450 Tb\n0.750000 0.546296 0.640550 Tb\n0.750000 0.953704 0.140550 Tb\n0.250000 0.046296 0.859450 Tb\n0.250000 0.307362 0.705262 O\n0.750000 0.692638 0.294738 O\n0.750000 0.807362 0.794738 O\n0.250000 0.192638 0.205262 O\n0.250000 0.758194 0.026611 O\n0.750000 0.241806 0.973389 O\n0.750000 0.258194 0.473389 O\n0.250000 0.741806 0.526611 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Tb",
"O"
],
"chemical_system": "Li-O-Tb",
"density": 6.371288707088494,
"density_atomic": 0.07756554892045367,
"volume": 206.27714523632895,
"volume_molar": 7.763937526150853,
"formula_full": "Li4 Tb4 O8",
"formula_reduced": "LiTbO2",
"formula_anonymous": "ABC2",
"energy": -118.10398598,
"energy_per_atom": -7.38149912375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.60798598,
"band_gap": 4.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.221000Z",
"spacegroup": 62
},
{
"id": "mp-1212183",
"created_at": "2022-09-04T14:40:06.210938Z",
"structure_string": "Li7 Al6\n1.0\n-6.634359 -11.491048 0.000000\n-7.718719 12.117103 0.000000\n0.000000 0.000000 -43.297062\nLi Al\n7 6\ndirect\n-0.000000 -0.000000 0.598455 Li\n-0.000000 -0.000000 0.401545 Li\n0.613898 0.611821 0.000000 Li\n0.386102 0.388179 -0.000000 Li\n0.002078 0.388179 0.000000 Li\n0.997922 0.611821 -0.000000 Li\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 -0.000000 0.803650 Al\n-0.000000 -0.000000 0.196350 Al\n0.804103 0.795587 0.000000 Al\n0.195897 0.204413 0.000000 Al\n0.008516 0.204413 -0.000000 Al\n0.991484 0.795587 -0.000000 Al\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Li",
"Al"
],
"chemical_system": "Al-Li",
"density": 0.04774057734020273,
"density_atomic": 0.0017757378921422955,
"volume": 7320.90026209694,
"volume_molar": 339.1345528328359,
"formula_full": "Li7 Al6",
"formula_reduced": "Li7Al6",
"formula_anonymous": "A6B7",
"energy": -14.98343087,
"energy_per_atom": -1.1525716053846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.98343087,
"band_gap": 0.0739999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.9999897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.531000Z",
"spacegroup": 65
},
{
"id": "mp-6672",
"created_at": "2022-09-04T14:40:06.066130Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.096541 6.096541 6.096541\n6.096541 -6.096541 6.096541\n6.096541 6.096541 -6.096541\nCa Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587822 0.892821 0.383447 O\n0.383447 0.587822 0.892821 O\n0.295625 0.304999 0.912178 O\n0.490626 0.607179 0.195001 O\n0.304999 0.892821 0.009374 O\n0.116553 0.009374 0.204375 O\n0.383447 0.295625 0.490626 O\n0.892821 0.383447 0.587822 O\n0.195001 0.204375 0.587822 O\n0.490626 0.383447 0.295625 O\n0.892821 0.009374 0.304999 O\n0.607179 0.912178 0.116553 O\n0.912178 0.116553 0.607179 O\n0.295625 0.490626 0.383447 O\n0.587822 0.195001 0.204375 O\n0.204375 0.587822 0.195001 O\n0.009374 0.304999 0.892821 O\n0.912178 0.295625 0.304999 O\n0.009374 0.204375 0.116553 O\n0.804999 0.795625 0.412178 O\n0.195001 0.490626 0.607179 O\n0.607179 0.195001 0.490626 O\n0.204375 0.116553 0.009374 O\n0.116553 0.607179 0.912178 O\n0.412178 0.107179 0.616553 O\n0.616553 0.412178 0.107179 O\n0.704375 0.695001 0.087822 O\n0.509374 0.392821 0.804999 O\n0.695001 0.107179 0.990626 O\n0.883447 0.990626 0.795625 O\n0.616553 0.704375 0.509374 O\n0.107179 0.616553 0.412178 O\n0.883447 0.392821 0.087822 O\n0.795625 0.883447 0.990626 O\n0.392821 0.804999 0.509374 O\n0.695001 0.087822 0.704375 O\n0.804999 0.509374 0.392821 O\n0.990626 0.795625 0.883447 O\n0.087822 0.704375 0.695001 O\n0.990626 0.695001 0.107179 O\n0.795625 0.412178 0.804999 O\n0.412178 0.804999 0.795625 O\n0.704375 0.509374 0.616553 O\n0.087822 0.883447 0.392821 O\n0.392821 0.087822 0.883447 O\n0.107179 0.990626 0.695001 O\n0.509374 0.616553 0.704375 O\n0.304999 0.912178 0.295625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.7240066167753194,
"density_atomic": 0.08826316551909544,
"volume": 906.3803629691059,
"volume_molar": 6.82293765987481,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.67937371,
"energy_per_atom": -7.945992171375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.65537371,
"band_gap": 2.3833,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.998814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.547000Z",
"spacegroup": 230
},
{
"id": "mp-1245284",
"created_at": "2022-09-04T14:40:06.067742Z",
"structure_string": "V30 O75\n1.0\n13.309904 0.439917 0.311349\n0.426022 12.432675 -0.006735\n0.319093 -0.016724 11.483574\nV O\n30 75\ndirect\n0.893827 0.043835 0.765954 V\n0.898135 0.768485 0.772240 V\n0.718144 0.409359 0.720551 V\n0.816920 0.038912 0.275498 V\n0.672195 0.061231 0.032014 V\n0.151415 0.743249 0.738406 V\n0.580616 0.655817 0.261352 V\n0.358055 0.012301 0.359495 V\n0.959301 0.279593 0.631928 V\n0.347315 0.758645 0.254195 V\n0.414839 0.199106 0.537300 V\n0.043472 0.616133 0.145564 V\n0.129750 0.979839 0.756649 V\n0.354282 0.098859 0.818327 V\n0.073392 0.221451 0.348110 V\n0.144822 0.945008 0.260297 V\n0.970313 0.807393 0.359843 V\n0.277553 0.133267 0.088319 V\n0.671832 0.631322 0.767961 V\n0.776541 0.316051 0.995203 V\n0.750856 0.321985 0.257693 V\n0.190742 0.869613 0.543593 V\n0.034866 0.521412 0.703766 V\n0.570917 0.144276 0.347923 V\n0.580693 0.101178 0.751109 V\n0.227208 0.546202 0.339628 V\n0.007092 0.406403 0.975424 V\n0.623195 0.793363 0.024382 V\n0.591637 0.562486 0.532174 V\n0.323647 0.281812 0.289730 V\n0.309080 0.428469 0.323031 O\n0.894749 0.907021 0.717342 O\n0.992833 0.487787 0.849728 O\n0.476603 0.754965 0.293498 O\n0.648488 0.437319 0.589428 O\n0.277215 0.003560 0.056266 O\n0.842159 0.198747 0.245324 O\n0.985750 0.497805 0.097995 O\n0.442551 0.147757 0.699150 O\n0.227128 0.063173 0.779541 O\n0.504272 0.825025 0.045250 O\n0.797939 0.016567 0.134422 O\n0.145964 0.534636 0.447512 O\n0.472156 0.552055 0.523186 O\n0.018964 0.306662 0.261096 O\n0.607318 0.521084 0.801134 O\n0.021632 0.052121 0.817963 O\n0.438086 0.240639 0.362968 O\n0.753788 0.400955 0.120024 O\n0.810959 0.068093 0.875592 O\n0.289556 0.672432 0.357736 O\n0.820482 0.331537 0.670125 O\n0.283495 0.899301 0.256106 O\n0.157432 0.570877 0.211487 O\n0.339361 0.286953 0.146330 O\n0.422458 0.992743 0.854867 O\n0.612648 0.668757 0.635477 O\n0.701493 0.059358 0.345682 O\n0.883652 0.918538 0.332426 O\n0.778081 0.397218 0.364082 O\n0.558399 0.161402 0.496734 O\n0.037809 0.262929 0.733949 O\n0.640043 0.610877 0.393275 O\n0.154523 0.492272 0.690667 O\n0.970740 0.705152 0.249467 O\n0.975100 0.433415 0.614049 O\n0.236553 0.864947 0.691359 O\n0.021380 0.240055 0.494441 O\n0.197202 0.263048 0.356109 O\n0.887825 0.767431 0.913017 O\n0.622926 0.986576 0.691804 O\n0.908925 0.308829 0.968556 O\n0.592986 0.084179 0.146835 O\n0.120090 0.352246 0.970448 O\n0.642878 0.713111 0.892037 O\n0.485751 0.013308 0.343997 O\n0.075789 0.908756 0.157629 O\n0.535182 0.551964 0.205043 O\n0.793455 0.714567 0.724395 O\n0.097367 0.855631 0.831049 O\n0.296962 0.901876 0.466631 O\n0.737027 0.197618 0.045945 O\n0.098402 0.859620 0.385291 O\n0.337294 0.705881 0.128303 O\n0.158267 0.175061 0.102986 O\n0.335492 0.182669 0.937946 O\n0.599943 0.096687 0.913785 O\n0.904699 0.144301 0.329085 O\n0.077005 0.682689 0.031660 O\n0.315967 0.117384 0.252917 O\n0.163163 0.735764 0.570303 O\n0.897637 0.142884 0.658212 O\n0.636697 0.264983 0.289210 O\n0.106332 0.072340 0.315223 O\n0.710125 0.355900 0.875853 O\n0.354475 0.311581 0.575040 O\n0.102089 0.979259 0.602680 O\n0.331232 0.106458 0.493150 O\n0.933284 0.753135 0.480488 O\n0.783669 0.524832 0.740132 O\n0.651172 0.198726 0.704987 O\n0.684833 0.913487 0.007871 O\n0.020585 0.677621 0.725443 O\n0.661062 0.716812 0.152911 O\n0.230970 0.668774 0.806833 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.38827669597528,
"density_atomic": 0.05535395265764687,
"volume": 1896.8835098263714,
"volume_molar": 10.879332858568814,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -831.1483593700001,
"energy_per_atom": -7.915698660666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -768.07335937,
"band_gap": 1.0381,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0025679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.625000Z",
"spacegroup": 1
}
]
}