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_magnetic&page=10161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10159",
"results": [
{
"id": "mp-1234402",
"created_at": "2022-09-04T14:40:40.142224Z",
"structure_string": "Sr4 Ca1 Y2 Ru2 O12\n1.0\n6.030984 -0.219085 -0.151991\n-0.234918 6.211339 0.141753\n-0.200338 0.204956 8.260678\nSr Ca Y Ru O\n4 1 2 2 12\ndirect\n0.486285 0.544004 0.258081 Sr\n0.021862 0.072379 0.256680 Sr\n0.130674 0.878822 0.700956 Sr\n0.417586 0.429804 0.760065 Sr\n0.859719 0.171694 0.837143 Ca\n0.559326 0.980294 0.490079 Y\n0.957428 0.582905 0.021309 Y\n0.474985 0.009082 0.005734 Ru\n0.002086 0.492228 0.497139 Ru\n0.947844 0.515766 0.749167 O\n0.527551 0.025243 0.755303 O\n0.070283 0.476952 0.262906 O\n0.423237 0.985692 0.241499 O\n0.835389 0.780540 0.456348 O\n0.671654 0.315259 0.026212 O\n0.164042 0.224209 0.547730 O\n0.302543 0.720157 0.971864 O\n0.200858 0.165535 0.959111 O\n0.309298 0.676806 0.522882 O\n0.770273 0.860506 0.040128 O\n0.721244 0.310872 0.467788 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Sr-Y",
"density": 5.177883220236699,
"density_atomic": 0.06803315042190013,
"volume": 308.67304938505424,
"volume_molar": 8.851774058167754,
"formula_full": "Sr4 Ca1 Y2 Ru2 O12",
"formula_reduced": "Sr4CaY2(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -156.89566046,
"energy_per_atom": -7.471221926666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.65166046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.796000Z",
"spacegroup": 1
},
{
"id": "mp-1209490",
"created_at": "2022-09-04T14:40:40.519929Z",
"structure_string": "Rb2 Li1 S2\n1.0\n5.351181 0.000000 0.000000\n0.000000 5.351181 0.000000\n0.000000 0.000000 14.956897\nRb Li S\n2 1 2\ndirect\n0.500000 0.500000 0.651646 Rb\n0.500000 0.500000 0.348354 Rb\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.154035 S\n0.500000 0.500000 0.845965 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Li",
"S"
],
"chemical_system": "Li-Rb-S",
"density": 0.9382866190926558,
"density_atomic": 0.011674256188370827,
"volume": 428.29281106411656,
"volume_molar": 51.5847918944839,
"formula_full": "Rb2 Li1 S2",
"formula_reduced": "Rb2LiS2",
"formula_anonymous": "AB2C2",
"energy": -12.79474561,
"energy_per_atom": -2.558949122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.78874561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7103878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.349000Z",
"spacegroup": 123
},
{
"id": "mp-755645",
"created_at": "2022-09-04T14:40:40.520173Z",
"structure_string": "Li4 Ti1 Fe5 O12\n1.0\n4.451558 2.582636 0.000000\n-4.451558 2.582636 0.000000\n0.000000 0.201326 10.265417\nLi Ti Fe O\n4 1 5 12\ndirect\n0.645050 0.134897 0.750405 Li\n0.865103 0.354950 0.249595 Li\n0.134897 0.645050 0.750405 Li\n0.354950 0.865103 0.249595 Li\n0.000000 0.000000 0.000000 Ti\n0.835669 0.164331 0.500000 Fe\n0.336502 0.663498 0.000000 Fe\n0.663498 0.336502 0.000000 Fe\n0.164331 0.835669 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.672488 0.008880 0.107962 O\n0.991120 0.327512 0.892038 O\n0.517051 0.182188 0.393214 O\n0.182188 0.517051 0.393214 O\n0.817812 0.482949 0.606786 O\n0.184938 0.184938 0.594945 O\n0.482949 0.817812 0.606786 O\n0.008880 0.672488 0.107962 O\n0.315065 0.315065 0.097137 O\n0.327512 0.991120 0.892038 O\n0.684935 0.684935 0.902863 O\n0.815062 0.815062 0.405055 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.84710936587907,
"density_atomic": 0.09320535234342235,
"volume": 236.03794682240235,
"volume_molar": 6.461153365754098,
"formula_full": "Li4 Ti1 Fe5 O12",
"formula_reduced": "Li4TiFe5O12",
"formula_anonymous": "AB4C5D12",
"energy": -161.03053584,
"energy_per_atom": -7.3195698109090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.50653584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9979241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.717000Z",
"spacegroup": 12
},
{
"id": "mp-25968",
"created_at": "2022-09-04T14:40:40.022787Z",
"structure_string": "Ni6 P6 O24\n1.0\n3.673434 -6.362574 0.000000\n3.673434 6.362574 0.000000\n0.000000 0.000000 9.373973\nNi P O\n6 6 24\ndirect\n0.932594 0.542750 0.964652 Ni\n0.610156 0.067406 0.964652 Ni\n0.457250 0.389844 0.964652 Ni\n0.389844 0.457250 0.464652 Ni\n0.542750 0.932594 0.464652 Ni\n0.067406 0.610156 0.464652 Ni\n0.000000 0.000000 0.014408 P\n0.333333 0.666667 0.774749 P\n0.333333 0.666667 0.163769 P\n0.666667 0.333333 0.274749 P\n0.666667 0.333333 0.663769 P\n0.000000 0.000000 0.514408 P\n0.469132 0.337851 0.615994 O\n0.894112 0.419837 0.325096 O\n0.662149 0.131281 0.615994 O\n0.868719 0.530868 0.615994 O\n0.880877 0.769151 0.957349 O\n0.000000 0.000000 0.176453 O\n0.119123 0.888273 0.457349 O\n0.131281 0.662149 0.115994 O\n0.105888 0.525725 0.825096 O\n0.419837 0.894112 0.825096 O\n0.333333 0.666667 0.604009 O\n0.000000 0.000000 0.676453 O\n0.333333 0.666667 0.336424 O\n0.111727 0.230849 0.457349 O\n0.666667 0.333333 0.836424 O\n0.530868 0.868719 0.115994 O\n0.230849 0.111727 0.957349 O\n0.474275 0.580163 0.825096 O\n0.337851 0.469132 0.115994 O\n0.769151 0.880877 0.457349 O\n0.580163 0.474275 0.325096 O\n0.525725 0.105888 0.325096 O\n0.666667 0.333333 0.104009 O\n0.888273 0.119123 0.957349 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.49394330659083,
"density_atomic": 0.08215683856141777,
"volume": 438.1862865023412,
"volume_molar": 7.3300541567188535,
"formula_full": "Ni6 P6 O24",
"formula_reduced": "NiPO4",
"formula_anonymous": "ABC4",
"energy": -252.67648647,
"energy_per_atom": -7.018791290833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.94248647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5544621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.916000Z",
"spacegroup": 159
},
{
"id": "mp-1303680",
"created_at": "2022-09-04T14:40:40.051523Z",
"structure_string": "Li6 Co8 O16\n1.0\n5.790994 -0.000029 -0.000047\n-2.895542 1.665679 4.868582\n0.000046 -9.968757 -0.008734\nLi Co O\n6 8 16\ndirect\n0.251808 0.998687 0.743027 Li\n0.747968 0.001134 0.257970 Li\n0.499591 0.003357 0.000411 Li\n0.996232 0.996645 0.499590 Li\n0.753127 0.001317 0.756974 Li\n0.246833 0.998856 0.242035 Li\n0.755549 0.499993 0.749997 Co\n0.999055 0.498722 0.499611 Co\n0.000320 0.501263 0.000390 Co\n0.754668 0.499996 0.250001 Co\n0.244600 0.499999 0.750002 Co\n0.248353 0.499987 0.249994 Co\n0.501236 0.504253 0.000404 Co\n0.496998 0.495787 0.499577 Co\n0.653835 0.276099 0.884109 O\n0.120230 0.272599 0.383256 O\n0.347621 0.727397 0.116751 O\n0.877751 0.723897 0.615892 O\n0.404434 0.287426 0.131317 O\n0.901566 0.287564 0.627257 O\n0.870281 0.711678 0.122943 O\n0.339429 0.708990 0.621798 O\n0.888306 0.290675 0.127215 O\n0.385609 0.288740 0.632147 O\n0.113970 0.712414 0.872732 O\n0.617074 0.712604 0.368711 O\n0.130439 0.291006 0.878203 O\n0.658601 0.288316 0.377058 O\n0.596861 0.711301 0.867868 O\n0.097654 0.709297 0.372761 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.545364309157825,
"density_atomic": 0.10677189153706504,
"volume": 280.972825039685,
"volume_molar": 5.640193007079453,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -193.86416281,
"energy_per_atom": -6.462138760333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.76816281,
"band_gap": 0.782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.027563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.272000Z",
"spacegroup": 15
},
{
"id": "mp-542881",
"created_at": "2022-09-04T14:40:40.080138Z",
"structure_string": "Ce3 Cu4 Sn4\n1.0\n-2.312771 3.485438 7.485055\n2.312771 -3.485438 7.485055\n2.312771 3.485438 -7.485055\nCe Cu Sn\n3 4 4\ndirect\n0.133019 0.133019 0.000000 Ce\n0.866981 0.866981 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.515665 0.332325 0.183340 Cu\n0.484335 0.667675 0.816660 Cu\n0.851016 0.667675 0.183340 Cu\n0.148984 0.332325 0.816660 Cu\n0.716488 0.216488 0.500000 Sn\n0.283512 0.783512 0.500000 Sn\n0.202366 0.500000 0.702366 Sn\n0.797634 0.500000 0.297634 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Sn"
],
"chemical_system": "Ce-Cu-Sn",
"density": 7.907964817162694,
"density_atomic": 0.04557720650719936,
"volume": 241.34871008960243,
"volume_molar": 13.213053676400165,
"formula_full": "Ce3 Cu4 Sn4",
"formula_reduced": "Ce3(CuSn)4",
"formula_anonymous": "A3B4C4",
"energy": -55.15330061000001,
"energy_per_atom": -5.01393641909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.15330061000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0814025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.644000Z",
"spacegroup": 71
},
{
"id": "mp-1103253",
"created_at": "2022-09-04T14:40:40.080817Z",
"structure_string": "U2 B8 Ru2\n1.0\n3.660425 -4.695127 0.000000\n3.660425 4.695127 0.000000\n0.000000 0.000000 3.531168\nU B Ru\n2 8 2\ndirect\n0.300027 0.699973 0.000000 U\n0.699973 0.300027 0.000000 U\n0.384197 0.065512 0.500000 B\n0.615803 0.934488 0.500000 B\n0.065512 0.384197 0.500000 B\n0.934488 0.615803 0.500000 B\n0.379667 0.379667 0.500000 B\n0.620333 0.620333 0.500000 B\n0.092693 0.907307 0.500000 B\n0.907307 0.092693 0.500000 B\n0.186478 0.186478 0.000000 Ru\n0.813522 0.813522 0.000000 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"B",
"Ru"
],
"chemical_system": "B-Ru-U",
"density": 10.461763583190999,
"density_atomic": 0.09886760486955082,
"volume": 121.3744382281051,
"volume_molar": 6.091116263963117,
"formula_full": "U2 B8 Ru2",
"formula_reduced": "UB4Ru",
"formula_anonymous": "ABC4",
"energy": -100.97121613000002,
"energy_per_atom": -8.414268010833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.97121613000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7501759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.750000Z",
"spacegroup": 65
},
{
"id": "mp-1183745",
"created_at": "2022-09-04T14:40:40.098612Z",
"structure_string": "Ce3 Ho1\n1.0\n4.870365 0.000000 0.000000\n0.000000 4.870365 0.000000\n0.000000 0.000000 4.870365\nCe Ho\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Ho"
],
"chemical_system": "Ce-Ho",
"density": 8.412537347549359,
"density_atomic": 0.034623858319718245,
"volume": 115.52727495196585,
"volume_molar": 17.393037784499015,
"formula_full": "Ce3 Ho1",
"formula_reduced": "Ce3Ho",
"formula_anonymous": "AB3",
"energy": -21.99521253,
"energy_per_atom": -5.4988031325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.99521253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3206722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.965000Z",
"spacegroup": 221
},
{
"id": "mp-1103629",
"created_at": "2022-09-04T14:40:40.329089Z",
"structure_string": "Ce4 Ni4 P4\n1.0\n1.986958 -3.441513 0.000000\n1.986958 3.441513 0.000000\n0.000000 0.000000 15.798328\nCe Ni P\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.333333 0.666667 0.375361 Ni\n0.666667 0.333333 0.624639 Ni\n0.666667 0.333333 0.875361 Ni\n0.333333 0.666667 0.124639 Ni\n0.333333 0.666667 0.871437 P\n0.666667 0.333333 0.128563 P\n0.666667 0.333333 0.371437 P\n0.333333 0.666667 0.628563 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"P"
],
"chemical_system": "Ce-Ni-P",
"density": 7.06395732136195,
"density_atomic": 0.05553950727674535,
"volume": 216.06241373740914,
"volume_molar": 10.842985570600298,
"formula_full": "Ce4 Ni4 P4",
"formula_reduced": "CeNiP",
"formula_anonymous": "ABC",
"energy": -82.55087171,
"energy_per_atom": -6.879239309166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.55087171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7270532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.388000Z",
"spacegroup": 194
},
{
"id": "mp-1247583",
"created_at": "2022-09-04T14:40:40.037461Z",
"structure_string": "Ca8 Ti2 Mn6 O20\n1.0\n7.833956 0.005273 -0.061918\n0.001017 7.765796 0.022617\n-0.057380 0.017625 8.038347\nCa Ti Mn O\n8 2 6 20\ndirect\n0.237040 0.269206 0.230871 Ca\n0.219376 0.296936 0.702761 Ca\n0.248077 0.728122 0.254636 Ca\n0.229562 0.732166 0.689571 Ca\n0.741162 0.252293 0.296258 Ca\n0.752237 0.298002 0.715113 Ca\n0.741988 0.746800 0.295760 Ca\n0.763773 0.730542 0.718394 Ca\n0.991076 0.015146 0.993357 Ti\n0.560399 0.001428 0.020437 Ti\n0.001104 0.997622 0.519870 Mn\n0.983476 0.497070 0.982198 Mn\n0.991513 0.503324 0.469332 Mn\n0.498011 0.003142 0.534768 Mn\n0.486417 0.518990 0.984996 Mn\n0.484988 0.503006 0.501260 Mn\n0.999492 0.880299 0.811812 O\n0.921824 0.488964 0.218996 O\n0.019694 0.524084 0.731513 O\n0.784381 0.998218 0.114535 O\n0.583101 0.009442 0.799065 O\n0.427448 0.508073 0.744399 O\n0.157322 0.990401 0.148989 O\n0.252397 0.026352 0.579802 O\n0.232769 0.509833 0.051959 O\n0.249143 0.469762 0.437678 O\n0.745023 0.966706 0.489987 O\n0.738053 0.514119 0.923865 O\n0.729441 0.530641 0.506622 O\n0.006461 0.230687 0.916216 O\n0.966177 0.250199 0.499952 O\n0.024305 0.753936 0.449273 O\n0.494474 0.210382 0.106485 O\n0.530942 0.253204 0.494744 O\n0.499797 0.785051 0.094062 O\n0.457558 0.755853 0.470462 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.619839259438103,
"density_atomic": 0.07362002612239175,
"volume": 488.997381502565,
"volume_molar": 8.180030729666298,
"formula_full": "Ca8 Ti2 Mn6 O20",
"formula_reduced": "Ca4TiMn3O10",
"formula_anonymous": "AB3C4D10",
"energy": -287.21615572,
"energy_per_atom": -7.978226547777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.46815572,
"band_gap": 0.0181,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9991365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.690000Z",
"spacegroup": 1
},
{
"id": "mp-1196361",
"created_at": "2022-09-04T14:40:40.118468Z",
"structure_string": "Pr20 Sn16\n1.0\n-8.348854 0.000000 0.000000\n0.000000 0.000000 -8.543474\n0.000000 -16.178939 0.000000\nPr Sn\n20 16\ndirect\n0.368416 0.835552 0.880183 Pr\n0.868416 0.664448 0.619817 Pr\n0.631584 0.164448 0.380183 Pr\n0.131584 0.335552 0.119817 Pr\n0.631584 0.164448 0.119817 Pr\n0.131584 0.335552 0.380183 Pr\n0.368416 0.835552 0.619817 Pr\n0.868416 0.664448 0.880183 Pr\n0.518879 0.317169 0.900462 Pr\n0.018879 0.182831 0.599538 Pr\n0.481121 0.682831 0.400462 Pr\n0.981121 0.817169 0.099538 Pr\n0.481121 0.682831 0.099538 Pr\n0.981121 0.817169 0.400462 Pr\n0.518879 0.317169 0.599538 Pr\n0.018879 0.182831 0.900462 Pr\n0.197473 0.500655 0.750000 Pr\n0.697473 0.999345 0.750000 Pr\n0.802527 0.499345 0.250000 Pr\n0.302527 0.000655 0.250000 Pr\n0.290111 0.032555 0.042851 Sn\n0.790111 0.467445 0.457149 Sn\n0.709889 0.967445 0.542851 Sn\n0.209889 0.532555 0.957149 Sn\n0.709889 0.967445 0.957149 Sn\n0.209889 0.532555 0.542851 Sn\n0.290111 0.032555 0.457149 Sn\n0.790111 0.467445 0.042851 Sn\n0.568202 0.616419 0.750000 Sn\n0.068202 0.883581 0.750000 Sn\n0.431798 0.383581 0.250000 Sn\n0.931798 0.116419 0.250000 Sn\n0.321077 0.142282 0.750000 Sn\n0.821077 0.357718 0.750000 Sn\n0.678923 0.857718 0.250000 Sn\n0.178923 0.642282 0.250000 Sn\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Pr",
"Sn"
],
"chemical_system": "Pr-Sn",
"density": 6.7881400979462425,
"density_atomic": 0.031195438498466017,
"volume": 1154.0148730965984,
"volume_molar": 19.304555569225702,
"formula_full": "Pr20 Sn16",
"formula_reduced": "Pr5Sn4",
"formula_anonymous": "A4B5",
"energy": -186.69669699,
"energy_per_atom": -5.186019360833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.69669699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5890241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.751000Z",
"spacegroup": 62
},
{
"id": "mp-776967",
"created_at": "2022-09-04T14:40:40.332366Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.086363 0.000000 0.000000\n-0.018450 -8.820983 0.000000\n1.649125 2.847593 19.330614\nLi Ti Cr O\n32 13 3 48\ndirect\n0.991816 0.170008 0.249718 Li\n0.875088 0.374334 0.375032 Li\n0.750237 0.249905 0.999921 Li\n0.743258 0.918527 0.999471 Li\n0.992555 0.169334 0.749709 Li\n0.761029 0.580748 0.499936 Li\n0.874785 0.377037 0.874819 Li\n0.752554 0.251318 0.500019 Li\n0.740905 0.918226 0.500120 Li\n0.625117 0.124962 0.124972 Li\n0.759668 0.580669 0.999196 Li\n0.509921 0.330197 0.250630 Li\n0.623117 0.125419 0.625238 Li\n0.500879 0.000792 0.250342 Li\n0.491003 0.668778 0.250029 Li\n0.505056 0.329562 0.749724 Li\n0.374864 0.874530 0.375016 Li\n0.499890 0.000553 0.750033 Li\n0.244828 0.750993 0.999630 Li\n0.495908 0.670358 0.750606 Li\n0.241960 0.419885 0.000293 Li\n0.374462 0.874143 0.875122 Li\n0.256728 0.081601 0.499711 Li\n0.249360 0.750283 0.499970 Li\n0.124912 0.625013 0.124926 Li\n0.238517 0.417874 0.500076 Li\n0.008236 0.829385 0.249605 Li\n0.259406 0.079834 0.999962 Li\n0.124136 0.622957 0.624853 Li\n0.997846 0.500881 0.249660 Li\n0.007988 0.830069 0.750796 Li\n0.999039 0.500521 0.750380 Li\n0.873856 0.709733 0.374970 Ti\n0.875895 0.045858 0.375073 Ti\n0.878637 0.040176 0.875905 Ti\n0.626092 0.791185 0.124788 Ti\n0.623816 0.458803 0.124864 Ti\n0.631201 0.790993 0.624684 Ti\n0.620389 0.457695 0.623483 Ti\n0.376282 0.538799 0.375186 Ti\n0.376002 0.541555 0.874096 Ti\n0.374628 0.208544 0.874869 Ti\n0.123792 0.958690 0.124955 Ti\n0.126646 0.291178 0.124962 Ti\n0.130694 0.960747 0.627208 Ti\n0.871282 0.709535 0.875019 Cr\n0.373680 0.206857 0.374941 Cr\n0.120165 0.290289 0.625053 Cr\n0.962608 0.106269 0.068249 O\n0.928685 0.784358 0.068419 O\n0.927876 0.427532 0.067125 O\n0.963816 0.112235 0.569085 O\n0.821975 0.965736 0.181867 O\n0.822775 0.322483 0.182797 O\n0.927583 0.785995 0.568263 O\n0.924106 0.428706 0.567009 O\n0.787759 0.643501 0.181650 O\n0.714177 0.857207 0.318246 O\n0.821163 0.966027 0.681839 O\n0.831297 0.320953 0.682107 O\n0.678222 0.534457 0.318296 O\n0.680040 0.178059 0.317074 O\n0.784797 0.643159 0.681684 O\n0.713032 0.852366 0.818894 O\n0.462346 0.606418 0.068165 O\n0.571049 0.714487 0.431803 O\n0.567258 0.075778 0.432217 O\n0.676517 0.533946 0.818244 O\n0.677036 0.176204 0.817247 O\n0.427688 0.927312 0.067174 O\n0.428832 0.284371 0.068304 O\n0.536567 0.389784 0.430993 O\n0.463071 0.605823 0.567862 O\n0.579421 0.716703 0.930915 O\n0.572355 0.072217 0.932739 O\n0.322485 0.822533 0.182867 O\n0.321533 0.465549 0.181738 O\n0.427250 0.927835 0.567130 O\n0.423999 0.282921 0.569429 O\n0.535955 0.394649 0.931886 O\n0.287732 0.143543 0.181576 O\n0.213502 0.353121 0.319289 O\n0.321597 0.823312 0.683021 O\n0.319001 0.462591 0.680850 O\n0.177855 0.676252 0.317159 O\n0.184401 0.038119 0.319151 O\n0.290937 0.142327 0.681978 O\n0.213831 0.357012 0.818311 O\n0.072478 0.572687 0.432860 O\n0.068911 0.216163 0.431782 O\n0.173361 0.679503 0.818101 O\n0.178423 0.034037 0.818189 O\n0.035499 0.894623 0.431915 O\n0.069994 0.574108 0.931918 O\n0.071385 0.214444 0.931662 O\n0.039697 0.893255 0.931353 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.3856767956400065,
"density_atomic": 0.11068818030854119,
"volume": 867.3012758218794,
"volume_molar": 5.440635796173898,
"formula_full": "Li32 Ti13 Cr3 O48",
"formula_reduced": "Li32Ti13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -702.70409408,
"energy_per_atom": -7.319834313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.73109408,
"band_gap": 1.2869000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.873000Z",
"spacegroup": 1
}
]
}