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=11513",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11511",
"results": [
{
"id": "mp-19825",
"created_at": "2022-09-04T14:44:07.936475Z",
"structure_string": "Pu4 In2 Pd4\n1.0\n7.709442 0.000000 0.000000\n0.000000 7.709442 0.000000\n0.000000 0.000000 3.697343\nPu In Pd\n4 2 4\ndirect\n0.329967 0.829967 0.500000 Pu\n0.829967 0.670033 0.500000 Pu\n0.170033 0.329967 0.500000 Pu\n0.670033 0.170033 0.500000 Pu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.368018 0.131982 0.000000 Pd\n0.868018 0.368018 0.000000 Pd\n0.131982 0.631982 0.000000 Pd\n0.631982 0.868018 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pu",
"In",
"Pd"
],
"chemical_system": "In-Pd-Pu",
"density": 12.326834370752751,
"density_atomic": 0.04550554995570003,
"volume": 219.75341490730403,
"volume_molar": 13.233859970624671,
"formula_full": "Pu4 In2 Pd4",
"formula_reduced": "Pu2InPd2",
"formula_anonymous": "AB2C2",
"energy": -88.10933553,
"energy_per_atom": -8.810933553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.10933553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6525818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.405000Z",
"spacegroup": 127
},
{
"id": "mp-989588",
"created_at": "2022-09-04T14:47:15.107053Z",
"structure_string": "La2 Os2 N6\n1.0\n4.816761 -2.797724 0.000000\n4.816761 2.797724 0.000000\n3.191756 0.000000 4.565210\nLa Os N\n2 2 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.706072 0.793928 0.250000 N\n0.793928 0.250000 0.706072 N\n0.293928 0.206072 0.750000 N\n0.250000 0.706072 0.793928 N\n0.750000 0.293928 0.206072 N\n0.206072 0.750000 0.293928 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Os",
"N"
],
"chemical_system": "La-N-Os",
"density": 10.018076731651039,
"density_atomic": 0.0812735590137205,
"volume": 123.04124639492915,
"volume_molar": 7.409717050761059,
"formula_full": "La2 Os2 N6",
"formula_reduced": "LaOsN3",
"formula_anonymous": "ABC3",
"energy": -88.11200115999998,
"energy_per_atom": -8.811200115999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.94600115999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.591000Z",
"spacegroup": 167
},
{
"id": "mp-699243",
"created_at": "2022-09-04T14:40:10.419981Z",
"structure_string": "La5 Mg1 Re3 O16\n1.0\n5.674775 0.000000 0.000000\n-0.071597 5.676510 0.000000\n-0.614342 -0.611680 10.226168\nLa Mg Re O\n5 1 3 16\ndirect\n0.514825 0.027115 0.197206 La\n0.485175 0.972885 0.802794 La\n0.033983 0.508309 0.205249 La\n0.966017 0.491691 0.794751 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 Mg\n0.443454 0.444005 0.605816 Re\n0.556546 0.555995 0.394184 Re\n0.000000 0.000000 0.000000 Re\n0.310495 0.304517 0.435042 O\n0.689505 0.695483 0.564958 O\n0.221600 0.219940 0.675522 O\n0.778400 0.780060 0.324478 O\n0.542254 0.545149 0.801916 O\n0.457746 0.454851 0.198084 O\n0.929058 0.920855 0.816218 O\n0.070942 0.079145 0.183782 O\n0.701210 0.229787 0.636307 O\n0.298790 0.770213 0.363693 O\n0.223598 0.696369 0.633823 O\n0.776402 0.303631 0.366177 O\n0.297855 0.802182 0.000877 O\n0.702145 0.197818 0.999123 O\n0.809270 0.719081 0.037450 O\n0.190730 0.280919 0.962550 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"La",
"Mg",
"Re",
"O"
],
"chemical_system": "La-Mg-O-Re",
"density": 7.729901679248355,
"density_atomic": 0.07589218057310686,
"volume": 329.41470137252844,
"volume_molar": 7.935126800314926,
"formula_full": "La5 Mg1 Re3 O16",
"formula_reduced": "La5MgRe3O16",
"formula_anonymous": "AB3C5D16",
"energy": -220.28151537,
"energy_per_atom": -8.8112606148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.28951537000003,
"band_gap": 0.0941999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0021569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.591000Z",
"spacegroup": 2
},
{
"id": "mp-1211647",
"created_at": "2022-09-04T14:39:20.956369Z",
"structure_string": "K4 Pr2 Nb10 O30\n1.0\n12.793864 0.000000 0.000000\n0.000000 12.793864 0.000000\n0.000000 0.000000 3.968605\nK Pr Nb O\n4 2 10 30\ndirect\n0.670143 0.170143 0.500000 K\n0.329857 0.829857 0.500000 K\n0.170143 0.329857 0.500000 K\n0.829857 0.670143 0.500000 K\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.213453 0.076667 0.000000 Nb\n0.786547 0.923333 0.000000 Nb\n0.076667 0.786547 0.000000 Nb\n0.713453 0.423333 0.000000 Nb\n0.923333 0.213453 0.000000 Nb\n0.286547 0.576667 0.000000 Nb\n0.576667 0.713453 0.000000 Nb\n0.423333 0.286547 0.000000 Nb\n0.191278 0.079595 0.500000 O\n0.808722 0.920405 0.500000 O\n0.079595 0.808722 0.500000 O\n0.691278 0.420405 0.500000 O\n0.920405 0.191278 0.500000 O\n0.308722 0.579595 0.500000 O\n0.579595 0.691278 0.500000 O\n0.420405 0.308722 0.500000 O\n0.217562 0.717562 0.000000 O\n0.782438 0.282438 0.000000 O\n0.717562 0.782438 0.000000 O\n0.282438 0.217562 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.058743 0.132211 0.000000 O\n0.941257 0.867789 0.000000 O\n0.132211 0.941257 0.000000 O\n0.558743 0.367789 0.000000 O\n0.867789 0.058743 0.000000 O\n0.441257 0.632211 0.000000 O\n0.632211 0.558743 0.000000 O\n0.367789 0.441257 0.000000 O\n0.342719 0.999497 0.000000 O\n0.657281 0.000503 0.000000 O\n0.999497 0.657281 0.000000 O\n0.842719 0.500503 0.000000 O\n0.000503 0.342719 0.000000 O\n0.157281 0.499497 0.000000 O\n0.499497 0.842719 0.000000 O\n0.500503 0.157281 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"K",
"Pr",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr",
"density": 4.722092050712755,
"density_atomic": 0.07081357119922471,
"volume": 649.5929977967786,
"volume_molar": 8.504218411831676,
"formula_full": "K4 Pr2 Nb10 O30",
"formula_reduced": "K2PrNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -405.32193733,
"energy_per_atom": -8.811346463695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.71193733000007,
"band_gap": 1.8979,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.381000Z",
"spacegroup": 127
},
{
"id": "mp-1207869",
"created_at": "2022-09-04T14:44:13.429866Z",
"structure_string": "Y12 Al12 V8 O48\n1.0\n-6.166503 6.166503 6.166503\n6.166503 -6.166503 6.166503\n6.166503 6.166503 -6.166503\nY Al V O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.476268 0.377090 0.290693 O\n0.523732 0.622910 0.709307 O\n0.586397 0.185575 0.209307 O\n0.913603 0.122910 0.599178 O\n0.290693 0.476268 0.377090 O\n0.314425 0.913603 0.290693 O\n0.413603 0.814425 0.790693 O\n0.086397 0.877090 0.400822 O\n0.709307 0.523732 0.622910 O\n0.685575 0.086397 0.709307 O\n0.023732 0.314425 0.900822 O\n0.209307 0.586397 0.185575 O\n0.122910 0.023732 0.209307 O\n0.976268 0.685575 0.099178 O\n0.790693 0.413603 0.814425 O\n0.877090 0.976268 0.790693 O\n0.599178 0.913603 0.122910 O\n0.185575 0.476268 0.599178 O\n0.400822 0.086397 0.877090 O\n0.814425 0.523732 0.400822 O\n0.900822 0.023732 0.314425 O\n0.377090 0.586397 0.900822 O\n0.099178 0.976268 0.685575 O\n0.622910 0.413603 0.099178 O\n0.377090 0.290693 0.476268 O\n0.586397 0.900822 0.377090 O\n0.622910 0.709307 0.523732 O\n0.413603 0.099178 0.622910 O\n0.122910 0.599178 0.913603 O\n0.023732 0.209307 0.122910 O\n0.877090 0.400822 0.086397 O\n0.976268 0.790693 0.877090 O\n0.314425 0.900822 0.023732 O\n0.913603 0.290693 0.314425 O\n0.685575 0.099178 0.976268 O\n0.086397 0.709307 0.685575 O\n0.185575 0.209307 0.586397 O\n0.476268 0.599178 0.185575 O\n0.814425 0.790693 0.413603 O\n0.523732 0.400822 0.814425 O\n0.290693 0.314425 0.913603 O\n0.709307 0.685575 0.086397 O\n0.209307 0.122910 0.023732 O\n0.790693 0.877090 0.976268 O\n0.900822 0.377090 0.586397 O\n0.099178 0.622910 0.413603 O\n0.599178 0.185575 0.476268 O\n0.400822 0.814425 0.523732 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V-Y",
"density": 4.5431242953520945,
"density_atomic": 0.08529295369798966,
"volume": 937.9438339451667,
"volume_molar": 7.0605372412398255,
"formula_full": "Y12 Al12 V8 O48",
"formula_reduced": "Y3Al3V2O12",
"formula_anonymous": "A2B3C3D12",
"energy": -704.91779452,
"energy_per_atom": -8.8114724315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.34179452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1026454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.501000Z",
"spacegroup": 230
},
{
"id": "mp-1189316",
"created_at": "2022-09-04T14:45:33.733864Z",
"structure_string": "Ba1 Ta4 O14\n1.0\n6.506423 -3.789263 0.000000\n6.506423 3.789263 0.000000\n4.299601 0.000000 6.181059\nBa Ta O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.933238 0.308966 0.308966 O\n0.310191 0.939341 0.939341 O\n0.308966 0.308966 0.933238 O\n0.939341 0.939341 0.310191 O\n0.939341 0.310191 0.939341 O\n0.308966 0.933238 0.308966 O\n0.066762 0.691034 0.691034 O\n0.689809 0.060659 0.060659 O\n0.691034 0.691034 0.066762 O\n0.060659 0.060659 0.689809 O\n0.060659 0.689809 0.060659 O\n0.691034 0.066762 0.691034 O\n0.335716 0.335716 0.335716 O\n0.664284 0.664284 0.664284 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 5.911980362346321,
"density_atomic": 0.06233955135995499,
"volume": 304.78243082456663,
"volume_molar": 9.66022473473949,
"formula_full": "Ba1 Ta4 O14",
"formula_reduced": "BaTa4O14",
"formula_anonymous": "AB4C14",
"energy": -167.41995654,
"energy_per_atom": -8.81157666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.80195654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9927505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.672000Z",
"spacegroup": 166
},
{
"id": "mp-1072204",
"created_at": "2022-09-04T14:42:20.538917Z",
"structure_string": "Th1 N2\n1.0\n0.000000 2.843594 2.843594\n2.843594 0.000000 2.843594\n2.843594 2.843594 0.000000\nTh N\n1 2\ndirect\n0.500000 0.500000 0.500000 Th\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Th",
"N"
],
"chemical_system": "N-Th",
"density": 9.390217043788274,
"density_atomic": 0.06523617536027632,
"volume": 45.986754794131656,
"volume_molar": 9.231290348862188,
"formula_full": "Th1 N2",
"formula_reduced": "ThN2",
"formula_anonymous": "AB2",
"energy": -26.43575656,
"energy_per_atom": -8.811918853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.71375656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7094589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.012000Z",
"spacegroup": 225
},
{
"id": "mp-1521502",
"created_at": "2022-09-04T14:39:49.603505Z",
"structure_string": "Ba4 Nd4 Zr8 O24\n1.0\n8.394129 0.000000 0.006724\n0.000000 8.407147 0.000000\n-0.006137 0.000000 8.429046\nBa Nd Zr O\n4 4 8 24\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.000000 Nd\n0.750525 0.750518 0.246850 Zr\n0.750525 0.249482 0.246850 Zr\n0.249542 0.750452 0.246834 Zr\n0.249542 0.249548 0.246834 Zr\n0.750458 0.750452 0.753166 Zr\n0.750458 0.249548 0.753166 Zr\n0.249475 0.750518 0.753150 Zr\n0.249475 0.249482 0.753150 Zr\n0.747765 0.500000 0.232631 O\n0.744446 -0.000000 0.238883 O\n0.252307 0.500000 0.232654 O\n0.255581 -0.000000 0.238947 O\n0.747693 0.500000 0.767346 O\n0.744419 -0.000000 0.761053 O\n0.252235 0.500000 0.767369 O\n0.255554 -0.000000 0.761117 O\n0.744767 0.744748 0.999985 O\n0.744767 0.255252 0.999985 O\n0.255233 0.744748 0.000015 O\n0.255233 0.255252 0.000015 O\n0.756845 0.756848 0.499996 O\n0.756845 0.243152 0.499996 O\n0.243155 0.756848 0.500004 O\n0.243155 0.243152 0.500004 O\n0.000076 0.744463 0.238965 O\n0.000076 0.255537 0.238965 O\n0.500023 0.747722 0.232565 O\n0.500023 0.252278 0.232565 O\n-0.000076 0.744463 0.761035 O\n-0.000076 0.255537 0.761035 O\n0.499977 0.747722 0.767435 O\n0.499977 0.252278 0.767435 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Zr",
"O"
],
"chemical_system": "Ba-Nd-O-Zr",
"density": 6.253232123222301,
"density_atomic": 0.0672445410485037,
"volume": 594.8438248860658,
"volume_molar": 8.955583109201699,
"formula_full": "Ba4 Nd4 Zr8 O24",
"formula_reduced": "BaNdZr2O6",
"formula_anonymous": "ABC2D6",
"energy": -352.48110567,
"energy_per_atom": -8.81202764175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.99310567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.310000Z",
"spacegroup": 123
},
{
"id": "mp-766838",
"created_at": "2022-09-04T14:45:11.173650Z",
"structure_string": "Nb8 Ni4 O24\n1.0\n4.803061 0.000005 -0.000005\n-0.000015 -4.803014 9.193979\n-0.000010 -9.606076 -0.000024\nNb Ni O\n8 4 24\ndirect\n0.999991 0.997934 0.001040 Nb\n0.999999 0.997943 0.501019 Nb\n0.000014 0.335402 0.332294 Nb\n0.000005 0.335393 0.832315 Nb\n0.499995 0.835392 0.832314 Nb\n0.499987 0.835402 0.332295 Nb\n0.500009 0.497934 0.001039 Nb\n0.500001 0.497944 0.501019 Nb\n0.000000 0.666663 0.166663 Ni\n0.500000 0.166663 0.166663 Ni\n0.000000 0.666663 0.666664 Ni\n0.499999 0.166663 0.666664 Ni\n0.191134 0.166671 0.012229 O\n0.191163 0.166669 0.512247 O\n0.308868 0.666671 0.012230 O\n0.308839 0.666668 0.512247 O\n0.691161 0.666667 0.821085 O\n0.691131 0.666665 0.321103 O\n0.808868 0.166665 0.321103 O\n0.808837 0.166668 0.821085 O\n0.201887 0.839844 0.681018 O\n0.201901 0.839866 0.181018 O\n0.201866 0.493488 0.854191 O\n0.201897 0.493469 0.354213 O\n0.298133 0.993489 0.854189 O\n0.298101 0.993469 0.354212 O\n0.298098 0.339865 0.181018 O\n0.298112 0.339844 0.681018 O\n0.701879 0.993489 0.652318 O\n0.701895 0.993469 0.152317 O\n0.701902 0.339863 0.979125 O\n0.701868 0.339844 0.479146 O\n0.798100 0.839864 0.979124 O\n0.798130 0.839846 0.479144 O\n0.798106 0.493468 0.152317 O\n0.798120 0.493488 0.652317 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"O"
],
"chemical_system": "Nb-Ni-O",
"density": 5.331645619765788,
"density_atomic": 0.0848661119440234,
"volume": 424.1975881226318,
"volume_molar": 7.096048849241647,
"formula_full": "Nb8 Ni4 O24",
"formula_reduced": "Nb2NiO6",
"formula_anonymous": "AB2C6",
"energy": -317.23507027,
"energy_per_atom": -8.812085285277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.58307027,
"band_gap": 1.7762999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.632000Z",
"spacegroup": 136
},
{
"id": "mp-769418",
"created_at": "2022-09-04T14:46:38.963072Z",
"structure_string": "Ti12 Fe16 O42\n1.0\n7.600956 0.000000 0.000000\n3.556884 8.207572 0.000000\n1.185376 1.164987 12.257523\nTi Fe O\n12 16 42\ndirect\n0.094013 0.506006 0.235054 Ti\n0.473917 0.343319 0.480962 Ti\n0.180111 0.910882 0.629861 Ti\n0.677638 0.365657 0.945783 Ti\n0.819889 0.089118 0.370139 Ti\n0.905987 0.493994 0.764946 Ti\n0.380070 0.943678 0.092898 Ti\n0.619930 0.056322 0.907102 Ti\n0.240280 0.223738 0.659872 Ti\n0.526083 0.656681 0.519038 Ti\n0.759720 0.776262 0.340128 Ti\n0.322362 0.634343 0.054217 Ti\n0.602946 0.508186 0.232383 Fe\n0.971642 0.345516 0.485547 Fe\n0.045159 0.205067 0.195813 Fe\n0.692225 0.915438 0.622376 Fe\n0.541855 0.208224 0.197817 Fe\n0.170449 0.372460 0.947000 Fe\n0.397054 0.491814 0.767617 Fe\n0.307775 0.084562 0.377624 Fe\n0.117579 0.052399 0.911993 Fe\n0.028358 0.654484 0.514453 Fe\n0.258286 0.769567 0.339918 Fe\n0.741714 0.230433 0.660082 Fe\n0.882421 0.947601 0.088007 Fe\n0.458145 0.791776 0.802183 Fe\n0.829551 0.627540 0.053000 Fe\n0.954841 0.794933 0.804187 Fe\n0.529205 0.466134 0.605558 O\n0.470795 0.533866 0.394442 O\n0.212077 0.408143 0.529594 O\n0.499738 0.167905 0.618686 O\n0.352378 0.460950 0.182916 O\n0.638540 0.523054 0.046946 O\n0.774632 0.231010 0.477706 O\n0.097503 0.329971 0.326041 O\n0.050290 0.411127 0.095788 O\n0.193094 0.105385 0.544591 O\n0.499719 0.195568 0.378218 O\n0.361460 0.476946 0.953054 O\n0.647622 0.539050 0.817084 O\n0.766321 0.266458 0.248557 O\n0.943431 0.290056 0.909315 O\n0.083075 0.012821 0.338942 O\n0.500281 0.804432 0.621782 O\n0.360669 0.083285 0.190995 O\n0.200830 0.373336 0.773845 O\n0.806906 0.894615 0.455409 O\n0.668960 0.180737 0.040871 O\n0.774041 0.956808 0.241954 O\n0.614873 0.251309 0.826400 O\n0.938242 0.341561 0.664815 O\n0.225368 0.768990 0.522294 O\n0.087888 0.033864 0.081307 O\n0.500262 0.832095 0.381314 O\n0.344687 0.127335 0.957466 O\n0.655313 0.872665 0.042534 O\n0.787923 0.591857 0.470406 O\n0.061758 0.658439 0.335185 O\n0.912112 0.966136 0.918693 O\n0.225959 0.043192 0.758046 O\n0.385127 0.748691 0.173600 O\n0.331040 0.819263 0.959129 O\n0.639331 0.916715 0.809005 O\n0.799170 0.626664 0.226155 O\n0.916925 0.987179 0.661058 O\n0.056569 0.709944 0.090685 O\n0.233679 0.733542 0.751443 O\n0.949710 0.588873 0.904212 O\n0.902497 0.670029 0.673959 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.646829054071056,
"density_atomic": 0.09154031518995628,
"volume": 764.6903973920371,
"volume_molar": 6.578676015593121,
"formula_full": "Ti12 Fe16 O42",
"formula_reduced": "Ti6Fe8O21",
"formula_anonymous": "A6B8C21",
"energy": -616.8579411100001,
"energy_per_atom": -8.812256301571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.90794111,
"band_gap": 1.1071999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.351000Z",
"spacegroup": 2
},
{
"id": "mp-752891",
"created_at": "2022-09-04T14:40:26.640294Z",
"structure_string": "Li2 Ti6 O12\n1.0\n0.000000 4.623672 8.374855\n2.797665 0.000000 8.374855\n2.797665 4.623672 0.000000\nLi Ti O\n2 6 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.581044 0.581044 0.918956 Ti\n0.668956 0.668956 0.331044 Ti\n0.000000 0.000000 0.000000 Ti\n0.918956 0.918956 0.581044 Ti\n0.331044 0.331044 0.668956 Ti\n0.250000 0.250000 0.250000 Ti\n0.460908 0.877125 0.108540 O\n0.877125 0.460908 0.553427 O\n0.789092 0.372875 0.141460 O\n0.218352 0.781648 0.218352 O\n0.372875 0.789092 0.696573 O\n0.696573 0.141460 0.372875 O\n0.108540 0.553427 0.460908 O\n0.781648 0.218352 0.781648 O\n0.141460 0.696573 0.789092 O\n0.468352 0.031648 0.468352 O\n0.553427 0.108540 0.877125 O\n0.031648 0.468352 0.031648 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.7789717598628623,
"density_atomic": 0.09230813485373306,
"volume": 216.6656279177455,
"volume_molar": 6.523954545872245,
"formula_full": "Li2 Ti6 O12",
"formula_reduced": "LiTi3O6",
"formula_anonymous": "AB3C6",
"energy": -176.25092838,
"energy_per_atom": -8.812546419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.00692838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5808965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.083000Z",
"spacegroup": 70
},
{
"id": "mp-1198660",
"created_at": "2022-09-04T14:43:06.447226Z",
"structure_string": "Y4 Mo6 O24\n1.0\n7.460268 0.000000 0.000000\n0.000000 7.460268 0.000000\n0.000000 0.000000 10.754115\nY Mo O\n4 6 24\ndirect\n0.686608 0.186608 0.261760 Y\n0.813392 0.686608 0.738240 Y\n0.313392 0.813392 0.261760 Y\n0.186608 0.313392 0.738240 Y\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.705971 0.205971 0.642936 Mo\n0.794029 0.705971 0.357064 Mo\n0.294029 0.794029 0.642936 Mo\n0.205971 0.294029 0.357064 Mo\n0.309956 0.456168 0.902748 O\n0.190044 0.956168 0.097252 O\n0.690044 0.543832 0.902748 O\n0.809956 0.043832 0.097252 O\n0.543832 0.309956 0.097252 O\n0.956168 0.809956 0.902748 O\n0.456168 0.690044 0.097252 O\n0.043832 0.190044 0.902748 O\n0.992776 0.225981 0.298847 O\n0.507224 0.725981 0.701153 O\n0.007224 0.774019 0.298847 O\n0.492776 0.274019 0.701153 O\n0.774019 0.992776 0.701153 O\n0.725981 0.492776 0.298847 O\n0.225981 0.007224 0.701153 O\n0.274019 0.507224 0.298847 O\n0.693870 0.193870 0.477901 O\n0.806130 0.693870 0.522099 O\n0.306130 0.806130 0.477901 O\n0.193870 0.306130 0.522099 O\n0.873020 0.373020 0.691416 O\n0.626980 0.873020 0.308584 O\n0.126980 0.626980 0.691416 O\n0.373020 0.126980 0.308584 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Y",
"density": 3.648997308425741,
"density_atomic": 0.05680615341133341,
"volume": 598.526708080478,
"volume_molar": 10.601212013764906,
"formula_full": "Y4 Mo6 O24",
"formula_reduced": "Y2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -299.62954414,
"energy_per_atom": -8.812633651176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.92954414,
"band_gap": 3.4948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.849000Z",
"spacegroup": 113
}
]
}