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=-formula_anonymous&page=91",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=89",
"results": [
{
"id": "mp-1518364",
"created_at": "2022-09-04T14:40:54.263468Z",
"structure_string": "Ba1 V1 In1 W1 O6\n1.0\n-0.000000 -4.071339 -4.071339\n4.071339 -0.000000 -4.071339\n4.071339 -4.071339 0.000000\nBa V In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 W\n0.741947 0.258053 0.258053 O\n0.258053 0.741947 0.741947 O\n0.741947 0.258053 0.741947 O\n0.258053 0.741947 0.258053 O\n0.741947 0.741947 0.258053 O\n0.258053 0.258053 0.741947 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"V",
"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-V-W",
"density": 7.1716390347212915,
"density_atomic": 0.07408976343514248,
"volume": 134.97141219453226,
"volume_molar": 8.128168428114538,
"formula_full": "Ba1 V1 In1 W1 O6",
"formula_reduced": "BaVInWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.25023646000001,
"energy_per_atom": -7.925023646000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.99023646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0421198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.964000Z",
"spacegroup": 216
},
{
"id": "mp-1521050",
"created_at": "2022-09-04T14:41:04.341230Z",
"structure_string": "Sr1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.018222 -4.018222\n4.018222 0.000000 -4.018222\n4.018222 -4.018222 -0.000000\nSr Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.754224 0.245776 0.245776 O\n0.245776 0.754224 0.754224 O\n0.754224 0.245776 0.754224 O\n0.245776 0.754224 0.245776 O\n0.754224 0.754224 0.245776 O\n0.245776 0.245776 0.754224 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Hf",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-Hf-O-Sr",
"density": 7.293361042049145,
"density_atomic": 0.07706695910287494,
"volume": 129.75729309172854,
"volume_molar": 7.814166836349648,
"formula_full": "Sr1 Eu1 Hf1 Fe1 O6",
"formula_reduced": "SrEuHfFeO6",
"formula_anonymous": "ABCDE6",
"energy": -90.37941414,
"energy_per_atom": -9.037941413999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.00141414000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.057000Z",
"spacegroup": 216
},
{
"id": "mp-1516465",
"created_at": "2022-09-04T14:43:03.826430Z",
"structure_string": "Ba1 Sm1 Eu1 V1 O6\n1.0\n-0.000000 -4.218627 -4.218627\n4.218627 -0.000000 -4.218627\n4.218627 -4.218627 -0.000000\nBa Sm Eu V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 V\n0.728464 0.271536 0.271536 O\n0.271536 0.728464 0.728464 O\n0.728464 0.271536 0.728464 O\n0.271536 0.728464 0.271536 O\n0.728464 0.728464 0.271536 O\n0.271536 0.271536 0.728464 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Eu",
"V",
"O"
],
"chemical_system": "Ba-Eu-O-Sm-V",
"density": 6.486935185866191,
"density_atomic": 0.06659729975078471,
"volume": 150.1562381270897,
"volume_molar": 9.04262001993413,
"formula_full": "Ba1 Sm1 Eu1 V1 O6",
"formula_reduced": "BaSmEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -86.4267548,
"energy_per_atom": -8.64267548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.6047548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9449834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.131000Z",
"spacegroup": 216
},
{
"id": "mp-1199631",
"created_at": "2022-09-04T14:41:00.781810Z",
"structure_string": "Na4 Ca4 Al4 O4 F24\n1.0\n5.720497 0.000000 0.000000\n0.000000 5.614215 0.000000\n0.000000 0.416863 16.406431\nNa Ca Al O F\n4 4 4 4 24\ndirect\n0.662164 0.750854 0.751264 Na\n0.162164 0.249146 0.748736 Na\n0.337836 0.249146 0.248736 Na\n0.837836 0.750854 0.251264 Na\n0.217523 0.752830 0.610955 Ca\n0.717523 0.247170 0.889045 Ca\n0.782477 0.247170 0.389045 Ca\n0.282477 0.752830 0.110955 Ca\n0.698453 0.263888 0.635699 Al\n0.198453 0.736112 0.864301 Al\n0.301547 0.736112 0.364301 Al\n0.801547 0.263888 0.135699 Al\n0.066954 0.085087 0.504858 O\n0.566954 0.914913 0.995142 O\n0.933046 0.914913 0.495142 O\n0.433046 0.085087 0.004858 O\n0.975495 0.432908 0.625744 F\n0.475495 0.567092 0.874256 F\n0.024505 0.567092 0.374256 F\n0.524505 0.432908 0.125744 F\n0.877390 0.991408 0.653217 F\n0.377390 0.008592 0.846783 F\n0.122610 0.008592 0.346783 F\n0.622610 0.991408 0.153217 F\n0.534699 0.541742 0.635045 F\n0.034699 0.458258 0.864955 F\n0.465301 0.458258 0.364955 F\n0.965301 0.541742 0.135045 F\n0.431928 0.082090 0.654103 F\n0.931928 0.917910 0.845897 F\n0.568072 0.917910 0.345897 F\n0.068072 0.082090 0.154103 F\n0.219816 0.694216 0.751839 F\n0.719816 0.305784 0.748161 F\n0.780184 0.305784 0.248161 F\n0.280184 0.694216 0.251839 F\n0.661900 0.249729 0.526912 F\n0.161900 0.750271 0.973088 F\n0.338100 0.750271 0.473088 F\n0.838100 0.249729 0.026912 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ca-F-Na-O",
"density": 2.773780453622766,
"density_atomic": 0.07591420924312425,
"volume": 526.9105797031391,
"volume_molar": 7.932824197263757,
"formula_full": "Na4 Ca4 Al4 O4 F24",
"formula_reduced": "NaCaAlOF6",
"formula_anonymous": "ABCDE6",
"energy": -229.16905648,
"energy_per_atom": -5.729226412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.43705648,
"band_gap": 1.4912999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0409091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.932000Z",
"spacegroup": 14
},
{
"id": "mp-1519434",
"created_at": "2022-09-04T14:45:57.304908Z",
"structure_string": "Na1 Li1 Nb1 Bi1 O6\n1.0\n0.000000 -4.087650 -4.087650\n4.087650 -0.000000 -4.087650\n4.087650 -4.087650 -0.000000\nNa Li Nb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Bi\n0.743619 0.256381 0.256381 O\n0.256381 0.743619 0.743619 O\n0.743619 0.256381 0.743619 O\n0.256381 0.743619 0.256381 O\n0.743619 0.743619 0.256381 O\n0.256381 0.256381 0.743619 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Li",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Na-Nb-O",
"density": 5.20059380711623,
"density_atomic": 0.07320637395197119,
"volume": 136.60012728619427,
"volume_molar": 8.226251943513786,
"formula_full": "Na1 Li1 Nb1 Bi1 O6",
"formula_reduced": "NaLiNbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.40788246,
"energy_per_atom": -6.740788245999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.28588246000001,
"band_gap": 0.4856,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.484000Z",
"spacegroup": 216
},
{
"id": "mp-1521800",
"created_at": "2022-09-04T14:45:40.136555Z",
"structure_string": "Na1 Ca1 Eu1 Se1 O6\n1.0\n0.000000 -3.998423 -3.998423\n3.998423 0.000000 -3.998423\n3.998423 -3.998423 0.000000\nNa Ca Eu Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Se\n0.724741 0.275259 0.275259 O\n0.275259 0.724741 0.724741 O\n0.724741 0.275259 0.724741 O\n0.275259 0.724741 0.275259 O\n0.724741 0.724741 0.275259 O\n0.275259 0.275259 0.724741 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Eu",
"Se",
"O"
],
"chemical_system": "Ca-Eu-Na-O-Se",
"density": 5.065290099306992,
"density_atomic": 0.07821747525090098,
"volume": 127.84866767845222,
"volume_molar": 7.699226727381016,
"formula_full": "Na1 Ca1 Eu1 Se1 O6",
"formula_reduced": "NaCaEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.62564002,
"energy_per_atom": -6.862564002000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.50364002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9973486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.730000Z",
"spacegroup": 216
},
{
"id": "mp-1522789",
"created_at": "2022-09-04T14:44:24.142948Z",
"structure_string": "Sr2 Nd2 Eu2 Sb2 O12\n1.0\n5.920251 -0.004029 -0.016643\n-0.009825 6.041223 -0.003753\n-0.032682 -0.013117 8.446797\nSr Nd Eu Sb O\n2 2 2 2 12\ndirect\n0.988047 0.046054 0.250730 Sr\n0.011953 0.953946 0.749270 Sr\n-0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.513377 0.547041 0.248602 Eu\n0.486623 0.452959 0.751398 Eu\n0.500000 -0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.222841 0.188585 0.951377 O\n0.276873 0.687482 0.552641 O\n0.777159 0.811415 0.048623 O\n0.723127 0.312518 0.447359 O\n0.320103 0.721403 0.945806 O\n0.182787 0.223343 0.553171 O\n0.679897 0.278597 0.054194 O\n0.817213 0.776657 0.446829 O\n0.406366 0.963333 0.229983 O\n0.101969 0.469471 0.270375 O\n0.593634 0.036667 0.770017 O\n0.898031 0.530529 0.729625 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-Nd-O-Sb-Sr",
"density": 6.613369655996515,
"density_atomic": 0.06620313855605987,
"volume": 302.100480977413,
"volume_molar": 9.096458100548416,
"formula_full": "Sr2 Nd2 Eu2 Sb2 O12",
"formula_reduced": "SrNdEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -161.35102775,
"energy_per_atom": -8.0675513875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.10702775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.068000Z",
"spacegroup": 2
},
{
"id": "mp-1522529",
"created_at": "2022-09-04T14:42:43.271019Z",
"structure_string": "K1 La1 Tb1 Ge1 O6\n1.0\n-0.000000 -4.109856 -4.109856\n4.109856 -0.000000 -4.109856\n4.109856 -4.109856 0.000000\nK La Tb Ge O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Ge\n0.768976 0.231024 0.231024 O\n0.231024 0.768976 0.768976 O\n0.768976 0.231024 0.768976 O\n0.231024 0.768976 0.231024 O\n0.768976 0.768976 0.231024 O\n0.231024 0.231024 0.768976 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Tb",
"Ge",
"O"
],
"chemical_system": "Ge-K-La-O-Tb",
"density": 6.046676474970608,
"density_atomic": 0.07202614781767058,
"volume": 138.83846773694376,
"volume_molar": 8.36104795614594,
"formula_full": "K1 La1 Tb1 Ge1 O6",
"formula_reduced": "KLaTbGeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.61626298,
"energy_per_atom": -7.261626298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.49426298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.965000Z",
"spacegroup": 216
},
{
"id": "mp-1520987",
"created_at": "2022-09-04T14:43:04.200568Z",
"structure_string": "Ba4 Sr4 Pr4 V4 O24\n1.0\n8.440778 0.000000 0.000000\n0.000000 8.445706 0.000000\n0.000000 0.000000 8.462124\nBa Sr Pr V O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.748407 0.747228 0.750381 Pr\n0.251593 0.252772 0.750381 Pr\n0.251593 0.747228 0.249619 Pr\n0.748407 0.252772 0.249619 Pr\n0.249190 0.253603 0.251719 V\n0.750810 0.746397 0.251719 V\n0.750810 0.253603 0.748281 V\n0.249190 0.746397 0.748281 V\n0.025049 0.230034 0.273220 O\n0.974951 0.769966 0.273220 O\n0.974951 0.230034 0.726780 O\n0.025049 0.769966 0.726780 O\n0.270003 0.027026 0.227381 O\n0.270003 0.972974 0.772619 O\n0.729997 0.972974 0.227381 O\n0.729997 0.027026 0.772619 O\n0.220961 0.281565 0.025196 O\n0.779039 0.281565 0.974804 O\n0.220961 0.718435 0.974804 O\n0.779039 0.718435 0.025196 O\n0.472478 0.285986 0.217236 O\n0.527522 0.714014 0.217236 O\n0.527522 0.285986 0.782764 O\n0.472478 0.714014 0.782764 O\n0.219159 0.474837 0.287954 O\n0.219159 0.525163 0.712046 O\n0.780841 0.525163 0.287954 O\n0.780841 0.474837 0.712046 O\n0.286246 0.222205 0.473881 O\n0.713754 0.222205 0.526119 O\n0.286246 0.777795 0.526119 O\n0.713754 0.777795 0.473881 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"V",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.646157301764435,
"density_atomic": 0.06630742594851968,
"volume": 603.2506831294512,
"volume_molar": 9.08215131842928,
"formula_full": "Ba4 Sr4 Pr4 V4 O24",
"formula_reduced": "BaSrPrVO6",
"formula_anonymous": "ABCDE6",
"energy": -310.59033501,
"energy_per_atom": -7.76475837525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.30233501,
"band_gap": 1.6718000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.556000Z",
"spacegroup": 16
},
{
"id": "mp-1518830",
"created_at": "2022-09-04T14:45:43.240480Z",
"structure_string": "K4 Ba4 Tb4 Bi4 O24\n1.0\n8.741789 0.000000 0.000000\n0.000000 8.709385 0.000000\n0.000000 0.000000 8.751975\nK Ba Tb Bi O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.992854 0.235672 0.263664 O\n0.007146 0.764328 0.263664 O\n0.007146 0.235672 0.736336 O\n0.992854 0.764328 0.736336 O\n0.263273 0.993038 0.224824 O\n0.263273 0.006962 0.775176 O\n0.736727 0.006962 0.224824 O\n0.736727 0.993038 0.775176 O\n0.234140 0.253818 0.993011 O\n0.765860 0.253818 0.006989 O\n0.234140 0.746182 0.006989 O\n0.765860 0.746182 0.993011 O\n0.507146 0.264328 0.236336 O\n0.492854 0.735672 0.236336 O\n0.492854 0.264328 0.763664 O\n0.507146 0.735672 0.763664 O\n0.236727 0.506962 0.275176 O\n0.236727 0.493038 0.724824 O\n0.763273 0.493038 0.275176 O\n0.763273 0.506962 0.724824 O\n0.265860 0.246182 0.506989 O\n0.734140 0.246182 0.493011 O\n0.265860 0.753818 0.493011 O\n0.734140 0.753818 0.506989 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-K-O-Tb",
"density": 6.382889579468081,
"density_atomic": 0.06002969186527544,
"volume": 666.3369202322735,
"volume_molar": 10.031936818059108,
"formula_full": "K4 Ba4 Tb4 Bi4 O24",
"formula_reduced": "KBaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -261.09749496,
"energy_per_atom": -6.527437374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.60949496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.113000Z",
"spacegroup": 48
},
{
"id": "mp-1517701",
"created_at": "2022-09-04T14:43:03.827549Z",
"structure_string": "Ba4 Tb4 In4 W4 O24\n1.0\n8.496336 0.000000 0.000000\n0.000000 8.509490 0.000000\n0.000000 0.000000 8.486218\nBa Tb In W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Tb\n0.250000 0.250000 0.750000 Tb\n0.250000 0.750000 0.250000 Tb\n0.750000 0.250000 0.250000 Tb\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.500000 0.000000 -0.000000 In\n-0.000000 0.000000 0.500000 In\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019254 0.239293 0.249947 O\n0.980746 0.760707 0.249947 O\n0.980746 0.239293 0.750053 O\n0.019254 0.760707 0.750053 O\n0.260259 0.019520 0.246667 O\n0.260259 0.980480 0.753333 O\n0.739741 0.980480 0.246667 O\n0.739741 0.019520 0.753333 O\n0.234920 0.252559 0.018740 O\n0.765080 0.252559 0.981260 O\n0.234920 0.747441 0.981260 O\n0.765080 0.747441 0.018740 O\n0.480746 0.260707 0.250053 O\n0.519254 0.739293 0.250053 O\n0.519254 0.260707 0.749947 O\n0.480746 0.739293 0.749947 O\n0.239741 0.480480 0.253333 O\n0.239741 0.519520 0.746667 O\n0.760259 0.519520 0.253333 O\n0.760259 0.480480 0.746667 O\n0.265080 0.247441 0.481260 O\n0.734920 0.247441 0.518740 O\n0.265080 0.752559 0.518740 O\n0.734920 0.752559 0.481260 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-Tb-W",
"density": 7.479613025911887,
"density_atomic": 0.06519444554266825,
"volume": 613.5492014242368,
"volume_molar": 9.237199135405866,
"formula_full": "Ba4 Tb4 In4 W4 O24",
"formula_reduced": "BaTbInWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.89005659000003,
"energy_per_atom": -7.922251414750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.65005659,
"band_gap": 1.2902999999999991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.212000Z",
"spacegroup": 48
},
{
"id": "mp-1521867",
"created_at": "2022-09-04T14:45:38.928533Z",
"structure_string": "K1 Ba1 Nd1 W1 O6\n1.0\n0.000000 -4.308124 -4.308124\n4.308124 -0.000000 -4.308124\n4.308124 -4.308124 0.000000\nK Ba Nd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.727741 0.272259 0.272259 O\n0.272259 0.727741 0.727741 O\n0.727741 0.272259 0.727741 O\n0.272259 0.727741 0.272259 O\n0.727741 0.727741 0.272259 O\n0.272259 0.272259 0.727741 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ba",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-K-Nd-O-W",
"density": 6.235484505099281,
"density_atomic": 0.0625324463604198,
"volume": 159.9169804162587,
"volume_molar": 9.630425659808733,
"formula_full": "K1 Ba1 Nd1 W1 O6",
"formula_reduced": "KBaNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.39565065000001,
"energy_per_atom": -7.939565065000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.83565065,
"band_gap": 2.8191000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.706000Z",
"spacegroup": 216
}
]
}