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=-formation_energy_per_atom&page=137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=135",
"results": [
{
"id": "mp-1215726",
"created_at": "2022-09-04T14:40:38.847466Z",
"structure_string": "Zr2 P7 Rh12\n1.0\n4.786500 -8.290462 0.000000\n4.786500 8.290462 0.000000\n0.000000 0.000000 3.826060\nZr P Rh\n2 7 12\ndirect\n0.333333 0.666667 0.754863 Zr\n0.666667 0.333333 0.245137 Zr\n0.000000 0.000000 0.500000 P\n0.406416 0.285049 0.753769 P\n0.714951 0.121367 0.753769 P\n0.878633 0.593584 0.753769 P\n0.593584 0.714951 0.246231 P\n0.285049 0.878633 0.246231 P\n0.121367 0.406416 0.246231 P\n0.457229 0.074931 0.750210 Rh\n0.925069 0.382297 0.750210 Rh\n0.617703 0.542771 0.750210 Rh\n0.542771 0.925069 0.249790 Rh\n0.074931 0.617703 0.249790 Rh\n0.382297 0.457229 0.249790 Rh\n0.152502 0.264705 0.750802 Rh\n0.735295 0.887798 0.750802 Rh\n0.112202 0.847498 0.750802 Rh\n0.847498 0.735295 0.249198 Rh\n0.264705 0.112202 0.249198 Rh\n0.887798 0.152502 0.249198 Rh\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Zr",
"P",
"Rh"
],
"chemical_system": "P-Rh-Zr",
"density": 8.936289320074426,
"density_atomic": 0.06915772947762798,
"volume": 303.65369364523957,
"volume_molar": 8.70783469250262,
"formula_full": "Zr2 P7 Rh12",
"formula_reduced": "Zr2P7Rh12",
"formula_anonymous": "A2B7C12",
"energy": -160.92613279,
"energy_per_atom": -7.66314918047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.92613279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.731000Z",
"spacegroup": 147
},
{
"id": "mp-1246109",
"created_at": "2022-09-04T14:40:38.633346Z",
"structure_string": "Mn6 In4 N8\n1.0\n7.180327 0.998377 1.091812\n-4.485056 5.731361 -0.000000\n0.894684 0.700132 5.901812\nMn In N\n6 4 8\ndirect\n0.303783 0.027188 0.901133 Mn\n0.696217 0.723406 0.598867 Mn\n0.696217 0.972812 0.098867 Mn\n0.303783 0.276594 0.401133 Mn\n1.000000 0.817128 0.750000 Mn\n0.000000 0.182872 0.250000 Mn\n0.749540 0.256410 0.699366 In\n0.250460 0.506870 0.800634 In\n0.250460 0.743590 0.300634 In\n0.749540 0.493130 0.199366 In\n0.250707 0.100027 0.647758 N\n0.749293 0.849320 0.852242 N\n0.749293 0.899973 0.352242 N\n0.250707 0.150680 0.147758 N\n0.896191 0.266662 0.037407 N\n0.103809 0.370471 0.462593 N\n0.103809 0.733338 0.962593 N\n0.896191 0.629529 0.537407 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"In",
"N"
],
"chemical_system": "In-Mn-N",
"density": 5.747975763934702,
"density_atomic": 0.06915694192578582,
"volume": 260.27755853224807,
"volume_molar": 8.707933856390762,
"formula_full": "Mn6 In4 N8",
"formula_reduced": "Mn3(InN2)2",
"formula_anonymous": "A2B3C4",
"energy": -133.18819418,
"energy_per_atom": -7.3993441211111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.30019418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4784169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.875000Z",
"spacegroup": 15
},
{
"id": "mp-1204609",
"created_at": "2022-09-04T14:40:38.634800Z",
"structure_string": "Na4 Al4 Si6 O28\n1.0\n0.000000 9.146029 9.394370\n3.375657 0.000000 9.394370\n3.375657 9.146029 0.000000\nNa Al Si O\n4 4 6 28\ndirect\n0.605763 0.826357 0.453081 Na\n0.114799 0.453081 0.826357 Na\n0.796919 0.135201 0.644237 Na\n0.423643 0.644237 0.135201 Na\n0.733853 0.579369 0.694002 Al\n0.992775 0.694002 0.579369 Al\n0.555998 0.257225 0.516147 Al\n0.670631 0.516147 0.257225 Al\n0.243686 0.256314 0.256314 Si\n0.993686 0.006314 0.006314 Si\n0.498685 0.574736 0.695319 Si\n0.231259 0.695319 0.574736 Si\n0.554681 0.018741 0.751315 Si\n0.675264 0.751315 0.018741 Si\n0.020686 0.341597 0.445731 O\n0.191985 0.445731 0.341597 O\n0.804269 0.058015 0.229314 O\n0.908403 0.229314 0.058015 O\n0.601838 0.531226 0.762084 O\n0.104853 0.762084 0.531226 O\n0.487916 0.145147 0.648162 O\n0.718774 0.648162 0.145147 O\n0.620906 0.810443 0.678984 O\n0.889666 0.678984 0.810443 O\n0.571016 0.360334 0.629094 O\n0.439557 0.629094 0.360334 O\n0.598387 0.595732 0.486554 O\n0.319328 0.486554 0.595732 O\n0.763446 0.930672 0.651613 O\n0.654268 0.651613 0.930672 O\n0.226568 0.804994 0.914348 O\n0.054090 0.914348 0.804994 O\n0.335652 0.195910 0.023432 O\n0.445006 0.023432 0.195910 O\n0.106265 0.027800 0.245770 O\n0.620165 0.245770 0.027800 O\n0.004230 0.629835 0.143735 O\n0.222200 0.143735 0.629835 O\n0.120918 0.113778 0.145181 O\n0.620123 0.145181 0.113778 O\n0.104819 0.629877 0.129082 O\n0.136222 0.129082 0.629877 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.336972884071186,
"density_atomic": 0.07240369796643775,
"volume": 580.0808685140477,
"volume_molar": 8.317449148511065,
"formula_full": "Na4 Al4 Si6 O28",
"formula_reduced": "Na2Al2Si3O14",
"formula_anonymous": "A2B2C3D14",
"energy": -288.22680295,
"energy_per_atom": -6.862542927380952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.71880295,
"band_gap": 1.4657999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0027052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.659000Z",
"spacegroup": 43
},
{
"id": "mp-1207142",
"created_at": "2022-09-04T14:40:38.642604Z",
"structure_string": "Rb1 Co2 As2\n1.0\n-1.896952 1.896952 7.248984\n1.896952 -1.896952 7.248984\n1.896952 1.896952 -7.248984\nRb Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.341572 0.341572 0.000000 As\n0.658428 0.658428 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Co",
"As"
],
"chemical_system": "As-Co-Rb",
"density": 5.6207228871791886,
"density_atomic": 0.04792037283480136,
"volume": 104.3397558119338,
"volume_molar": 12.566973927269867,
"formula_full": "Rb1 Co2 As2",
"formula_reduced": "Rb(CoAs)2",
"formula_anonymous": "AB2C2",
"energy": -26.46728244,
"energy_per_atom": -5.293456488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.46728244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.667000Z",
"spacegroup": 139
},
{
"id": "mp-860956",
"created_at": "2022-09-04T14:40:38.645091Z",
"structure_string": "Rb16 Sb8 O20\n1.0\n6.731571 0.000000 0.000000\n0.000000 8.267714 0.000000\n0.000000 0.000000 19.478279\nRb Sb O\n16 8 20\ndirect\n0.250000 0.624905 0.842216 Rb\n0.250000 0.624990 0.511732 Rb\n0.750000 0.625004 0.987647 Rb\n0.750000 0.625089 0.656995 Rb\n0.250000 0.875010 0.011732 Rb\n0.250000 0.875095 0.342216 Rb\n0.750000 0.874911 0.156995 Rb\n0.750000 0.874996 0.487647 Rb\n0.750000 0.124905 0.657784 Rb\n0.250000 0.125089 0.843005 Rb\n0.750000 0.124990 0.988268 Rb\n0.250000 0.125004 0.512353 Rb\n0.250000 0.374911 0.343005 Rb\n0.750000 0.375010 0.488268 Rb\n0.250000 0.374996 0.012353 Rb\n0.750000 0.375095 0.157784 Rb\n0.250000 0.615633 0.164934 Sb\n0.750000 0.634375 0.335060 Sb\n0.750000 0.865625 0.835060 Sb\n0.250000 0.884367 0.664934 Sb\n0.750000 0.115633 0.335066 Sb\n0.250000 0.134375 0.164940 Sb\n0.250000 0.365625 0.664940 Sb\n0.750000 0.384367 0.835066 Sb\n0.529629 0.625186 0.399770 O\n0.029631 0.624836 0.100239 O\n0.750000 0.625039 0.807881 O\n0.470369 0.624836 0.100239 O\n0.970371 0.625186 0.399770 O\n0.529629 0.874814 0.899770 O\n0.750000 0.874961 0.307881 O\n0.470369 0.875164 0.600239 O\n0.029631 0.875164 0.600239 O\n0.970371 0.874814 0.899770 O\n0.029629 0.125186 0.100230 O\n0.470371 0.125186 0.100230 O\n0.970369 0.124836 0.399761 O\n0.529631 0.124836 0.399761 O\n0.250000 0.125039 0.692119 O\n0.029629 0.374814 0.600230 O\n0.470371 0.374814 0.600230 O\n0.529631 0.375164 0.899761 O\n0.970369 0.375164 0.899761 O\n0.250000 0.374961 0.192119 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.076915645543894,
"density_atomic": 0.04058823989042154,
"volume": 1084.0578482533215,
"volume_molar": 14.837156714009595,
"formula_full": "Rb16 Sb8 O20",
"formula_reduced": "Rb4Sb2O5",
"formula_anonymous": "A2B4C5",
"energy": -228.10134444,
"energy_per_atom": -5.184121464545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.36134444,
"band_gap": 2.4371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.854000Z",
"spacegroup": 62
},
{
"id": "mp-626973",
"created_at": "2022-09-04T14:40:38.655875Z",
"structure_string": "Ba8 H16 O16\n1.0\n7.917330 0.000000 0.000000\n0.000000 6.815696 0.000000\n0.000000 6.085814 9.461065\nBa H O\n8 16 16\ndirect\n0.853892 0.354354 0.894243 Ba\n0.646108 0.354354 0.394243 Ba\n0.146108 0.645646 0.105757 Ba\n0.353892 0.645646 0.605757 Ba\n0.953300 0.963892 0.316424 Ba\n0.546700 0.963892 0.816424 Ba\n0.046700 0.036108 0.683576 Ba\n0.453300 0.036108 0.183576 Ba\n0.951366 0.569059 0.618208 H\n0.548634 0.569059 0.118208 H\n0.048634 0.430941 0.381792 H\n0.451366 0.430941 0.881792 H\n0.151464 0.200821 0.021780 H\n0.348536 0.200821 0.521780 H\n0.848536 0.799179 0.978220 H\n0.651464 0.799179 0.478220 H\n0.275333 0.186514 0.881224 H\n0.224667 0.186514 0.381224 H\n0.724667 0.813486 0.118776 H\n0.775333 0.813486 0.618776 H\n0.262183 0.536116 0.413695 H\n0.237817 0.536116 0.913695 H\n0.737817 0.463884 0.586305 H\n0.762183 0.463884 0.086305 H\n0.000702 0.700672 0.619500 O\n0.499298 0.700672 0.119500 O\n0.999298 0.299328 0.380500 O\n0.500702 0.299328 0.880500 O\n0.141095 0.265832 0.082375 O\n0.358905 0.265832 0.582375 O\n0.858905 0.734168 0.917625 O\n0.641095 0.734168 0.417625 O\n0.161861 0.116248 0.895345 O\n0.338139 0.116248 0.395345 O\n0.838139 0.883752 0.104655 O\n0.661861 0.883752 0.604655 O\n0.206790 0.684194 0.343056 O\n0.293210 0.684194 0.843056 O\n0.793210 0.315806 0.656944 O\n0.706790 0.315806 0.156944 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.458339335634438,
"density_atomic": 0.0783485578182548,
"volume": 510.5390719863412,
"volume_molar": 7.6863453874538,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -231.13038146,
"energy_per_atom": -5.7782595365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.13838146,
"band_gap": 4.6229000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.691000Z",
"spacegroup": 14
},
{
"id": "mp-11322",
"created_at": "2022-09-04T14:40:38.701996Z",
"structure_string": "Zr2 Si2\n1.0\n1.893967 -4.970672 0.000000\n1.893967 4.970672 0.000000\n0.000000 0.000000 3.779075\nZr Si\n2 2\ndirect\n0.644960 0.355040 0.250000 Zr\n0.355040 0.644960 0.750000 Zr\n0.921110 0.078890 0.250000 Si\n0.078890 0.921110 0.750000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Si"
],
"chemical_system": "Si-Zr",
"density": 5.568665073590446,
"density_atomic": 0.05621561557134428,
"volume": 71.15460640866817,
"volume_molar": 10.712576387884946,
"formula_full": "Zr2 Si2",
"formula_reduced": "ZrSi",
"formula_anonymous": "AB",
"energy": -31.53407849,
"energy_per_atom": -7.8835196225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.67607849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.892000Z",
"spacegroup": 63
},
{
"id": "mp-1039236",
"created_at": "2022-09-04T14:40:38.811668Z",
"structure_string": "Mg3 Bi3\n1.0\n3.107409 4.869190 0.000000\n-3.107409 4.869190 0.000000\n0.000000 2.293485 5.566212\nMg Bi\n3 3\ndirect\n0.662625 0.002350 0.003205 Mg\n0.997650 0.337375 0.996795 Mg\n0.501861 0.498139 0.500000 Mg\n0.380279 0.619721 0.000000 Bi\n0.150165 0.192581 0.496319 Bi\n0.807419 0.849835 0.503681 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 6.899427131905828,
"density_atomic": 0.03562102160363104,
"volume": 168.4398630326871,
"volume_molar": 16.906142746299373,
"formula_full": "Mg3 Bi3",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -16.72346221,
"energy_per_atom": -2.7872437016666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.72346221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.963000Z",
"spacegroup": 5
},
{
"id": "mp-14323",
"created_at": "2022-09-04T14:40:38.816891Z",
"structure_string": "Ba3 Ho4 O9\n1.0\n8.689402 -3.063011 0.000000\n8.689402 3.063011 0.000000\n7.609692 0.000000 5.194260\nBa Ho O\n3 4 9\ndirect\n0.001607 0.001607 0.001607 Ba\n0.835993 0.835993 0.835993 Ba\n0.423888 0.423888 0.423888 Ba\n0.575043 0.575043 0.575043 Ho\n0.136513 0.136513 0.136513 Ho\n0.262249 0.262249 0.262249 Ho\n0.700114 0.700114 0.700114 Ho\n0.958437 0.544536 0.417845 O\n0.544536 0.417845 0.958437 O\n0.417845 0.958437 0.544536 O\n0.873307 0.406438 0.304423 O\n0.406438 0.304423 0.873307 O\n0.304423 0.873307 0.406438 O\n0.857821 0.977673 0.420211 O\n0.420211 0.857821 0.977673 O\n0.977673 0.420211 0.857821 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Ho",
"O"
],
"chemical_system": "Ba-Ho-O",
"density": 7.300998737282123,
"density_atomic": 0.05786658542670865,
"volume": 276.4980840327086,
"volume_molar": 10.4069398869705,
"formula_full": "Ba3 Ho4 O9",
"formula_reduced": "Ba3Ho4O9",
"formula_anonymous": "A3B4C9",
"energy": -125.94160051,
"energy_per_atom": -7.871350031875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.75860051,
"band_gap": 3.2565000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.876000Z",
"spacegroup": 146
},
{
"id": "mp-7276",
"created_at": "2022-09-04T14:40:38.672399Z",
"structure_string": "Sc2 U2 S6\n1.0\n1.860037 -6.097953 0.000000\n1.860037 6.097953 0.000000\n0.000000 0.000000 9.141701\nSc U S\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.249193 0.750807 0.250000 U\n0.750807 0.249193 0.750000 U\n0.141647 0.858353 0.936456 S\n0.858353 0.141647 0.063544 S\n0.858353 0.141647 0.436456 S\n0.141647 0.858353 0.563544 S\n0.414748 0.585252 0.750000 S\n0.585252 0.414748 0.250000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"U",
"S"
],
"chemical_system": "S-Sc-U",
"density": 6.072417835612301,
"density_atomic": 0.04822112471510848,
"volume": 207.37799168062196,
"volume_molar": 12.488594564268144,
"formula_full": "Sc2 U2 S6",
"formula_reduced": "ScUS3",
"formula_anonymous": "ABC3",
"energy": -79.74184418,
"energy_per_atom": -7.974184418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.72384418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3884591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.999000Z",
"spacegroup": 63
},
{
"id": "mp-1214975",
"created_at": "2022-09-04T14:40:38.675189Z",
"structure_string": "Ag6 C4 N4 O12\n1.0\n12.576884 0.000000 0.000000\n0.000000 5.201978 0.000000\n0.000000 4.343397 6.066995\nAg C N O\n6 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.396503 0.601730 0.169077 Ag\n0.603497 0.398270 0.830923 Ag\n0.896503 0.398270 0.330923 Ag\n0.103497 0.601730 0.669077 Ag\n0.987116 0.574499 0.040311 C\n0.012884 0.425501 0.959689 C\n0.487116 0.425501 0.459689 C\n0.512884 0.574499 0.540311 C\n0.673840 0.690786 0.065027 N\n0.326160 0.309214 0.934973 N\n0.173840 0.309214 0.434973 N\n0.826160 0.690786 0.565027 N\n0.903357 0.864714 0.439039 O\n0.096643 0.135286 0.560961 O\n0.403357 0.135286 0.060961 O\n0.596643 0.864714 0.939039 O\n0.685672 0.417302 0.106844 O\n0.314328 0.582698 0.893156 O\n0.185672 0.582698 0.393156 O\n0.814328 0.417302 0.606844 O\n0.734920 0.788935 0.144523 O\n0.265080 0.211065 0.855477 O\n0.234920 0.211065 0.355477 O\n0.765080 0.788935 0.644523 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ag",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-N-O",
"density": 3.9461233166272023,
"density_atomic": 0.06550254052053993,
"volume": 396.9311692856717,
"volume_molar": 9.193751436421937,
"formula_full": "Ag6 C4 N4 O12",
"formula_reduced": "Ag3C2(NO3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -152.04253295,
"energy_per_atom": -5.847789728846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.79853295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.673000Z",
"spacegroup": 14
},
{
"id": "mp-1211502",
"created_at": "2022-09-04T14:40:38.704281Z",
"structure_string": "La10 B6 O26\n1.0\n4.685435 -8.115412 0.000000\n4.685435 8.115412 0.000000\n0.000000 0.000000 7.160696\nLa B O\n10 6 26\ndirect\n0.252592 0.236560 0.250000 La\n0.747408 0.763440 0.750000 La\n0.763440 0.016032 0.250000 La\n0.236560 0.983968 0.750000 La\n0.983968 0.747408 0.250000 La\n0.016032 0.252592 0.750000 La\n0.333333 0.666667 0.002091 La\n0.666667 0.333333 0.997909 La\n0.666667 0.333333 0.502091 La\n0.333333 0.666667 0.497909 La\n0.032277 0.401931 0.250000 B\n0.967723 0.598069 0.750000 B\n0.598069 0.630347 0.250000 B\n0.401931 0.369653 0.750000 B\n0.369653 0.967723 0.250000 B\n0.630347 0.032277 0.750000 B\n0.086037 0.348079 0.080215 O\n0.913963 0.651921 0.919785 O\n0.651921 0.737958 0.080215 O\n0.913963 0.651921 0.580215 O\n0.348079 0.262042 0.919785 O\n0.086037 0.348079 0.419785 O\n0.262042 0.913963 0.080215 O\n0.348079 0.262042 0.580215 O\n0.737958 0.086037 0.919785 O\n0.651921 0.737958 0.419785 O\n0.737958 0.086037 0.580215 O\n0.262042 0.913963 0.419785 O\n0.480828 0.148726 0.250000 O\n0.519172 0.851274 0.750000 O\n0.851274 0.332102 0.250000 O\n0.148726 0.667898 0.750000 O\n0.667898 0.519172 0.250000 O\n0.332102 0.480828 0.750000 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.122598 0.585455 0.250000 O\n0.877402 0.414545 0.750000 O\n0.414545 0.537143 0.250000 O\n0.585455 0.462857 0.750000 O\n0.462857 0.877402 0.250000 O\n0.537143 0.122598 0.750000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 5.701943913731105,
"density_atomic": 0.07712649012889367,
"volume": 544.5599810105408,
"volume_molar": 7.808135375972389,
"formula_full": "La10 B6 O26",
"formula_reduced": "La5B3O13",
"formula_anonymous": "A3B5C13",
"energy": -360.76036107,
"energy_per_atom": -8.589532406428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.89836107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9659539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.708000Z",
"spacegroup": 176
}
]
}