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=10121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10119",
"results": [
{
"id": "mp-26571",
"created_at": "2022-09-04T14:45:00.736763Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.079132 0.000000 0.000000\n0.000000 6.752526 0.000000\n0.000000 2.843562 8.913993\nLi Cr P O\n4 4 8 28\ndirect\n0.886005 0.784590 0.544797 Li\n0.113995 0.215410 0.455203 Li\n0.386005 0.215410 0.955203 Li\n0.613995 0.784590 0.044797 Li\n0.774367 0.280592 0.004367 Cr\n0.725633 0.280592 0.504367 Cr\n0.274367 0.719408 0.495633 Cr\n0.225633 0.719408 0.995633 Cr\n0.085055 0.463640 0.796817 P\n0.914945 0.536360 0.203183 P\n0.414945 0.463640 0.296817 P\n0.963014 0.053654 0.793353 P\n0.463014 0.946346 0.706647 P\n0.036986 0.946346 0.206647 P\n0.536986 0.053654 0.293353 P\n0.585055 0.536360 0.703183 P\n0.414106 0.605269 0.133139 O\n0.680762 0.071461 0.396124 O\n0.945391 0.151111 0.151388 O\n0.590205 0.090770 0.127804 O\n0.409795 0.909230 0.872196 O\n0.054609 0.848889 0.848612 O\n0.319238 0.928539 0.603876 O\n0.605856 0.773513 0.709551 O\n0.090205 0.909230 0.372196 O\n0.445391 0.848889 0.348612 O\n0.180762 0.928539 0.103876 O\n0.085894 0.605269 0.633139 O\n0.234165 0.489879 0.892251 O\n0.894144 0.773513 0.209551 O\n0.916532 0.474518 0.865339 O\n0.909795 0.090770 0.627804 O\n0.734165 0.510121 0.607749 O\n0.585894 0.394731 0.866861 O\n0.416532 0.525482 0.634661 O\n0.265835 0.489879 0.392251 O\n0.583468 0.474518 0.365339 O\n0.083468 0.525482 0.134661 O\n0.105856 0.226487 0.790449 O\n0.765835 0.510121 0.107749 O\n0.914106 0.394731 0.366861 O\n0.819238 0.071461 0.896124 O\n0.554609 0.151111 0.651388 O\n0.394144 0.226487 0.290449 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1808179555336276,
"density_atomic": 0.09047933893085175,
"volume": 486.2988669007265,
"volume_molar": 6.655818699783364,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.27066890000003,
"energy_per_atom": -7.8243333840909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.0386689,
"band_gap": 2.6634,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0019501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.427000Z",
"spacegroup": 14
},
{
"id": "mp-10257",
"created_at": "2022-09-04T14:44:56.691243Z",
"structure_string": "Ni2\n1.0\n1.237139 -2.142788 0.000000\n1.237139 2.142788 0.000000\n0.000000 0.000000 4.070181\nNi\n2\ndirect\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ni"
],
"chemical_system": "Ni",
"density": 9.032894531270559,
"density_atomic": 0.09268054390501164,
"volume": 21.579502188180957,
"volume_molar": 6.497739985397687,
"formula_full": "Ni2",
"formula_reduced": "Ni",
"formula_anonymous": "A",
"energy": -11.50798865,
"energy_per_atom": -5.753994325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.50798865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2669023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.795000Z",
"spacegroup": 194
},
{
"id": "mp-1097181",
"created_at": "2022-09-04T14:45:04.957520Z",
"structure_string": "Zr1 Sc1 Zn2\n1.0\n-5.629388 5.664049 8.008459\n5.629388 -5.664049 8.008459\n5.629388 5.664049 -8.008459\nZr Sc Zn\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.250162 0.250162 Zn\n0.000000 0.749838 0.749838 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Sc",
"Zn"
],
"chemical_system": "Sc-Zn-Zr",
"density": 0.43407005849231683,
"density_atomic": 0.003916181925565797,
"volume": 1021.403008345199,
"volume_molar": 153.77581722355606,
"formula_full": "Zr1 Sc1 Zn2",
"formula_reduced": "ZrScZn2",
"formula_anonymous": "ABC2",
"energy": -7.61256136,
"energy_per_atom": -1.90314034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.61256136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1685739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.111000Z",
"spacegroup": 71
},
{
"id": "mp-1213932",
"created_at": "2022-09-04T14:44:56.742037Z",
"structure_string": "Ce4 Ge4 O8\n1.0\n-3.349783 3.349783 5.897501\n3.349783 -3.349783 5.897501\n3.349783 3.349783 -5.897501\nCe Ge O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Ce\n0.375000 0.625000 0.750000 Ce\n0.375000 0.625000 0.250000 Ce\n0.375000 0.125000 0.750000 Ce\n0.375000 0.125000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n0.875000 0.625000 0.750000 Ge\n0.174164 0.433438 0.259275 O\n0.174164 0.914889 0.740725 O\n0.183438 0.424164 0.759275 O\n0.575836 0.816562 0.240725 O\n0.664889 0.424164 0.240725 O\n0.575836 0.335111 0.759275 O\n0.566562 0.825836 0.740725 O\n0.085111 0.825836 0.259275 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"O"
],
"chemical_system": "Ce-Ge-O",
"density": 6.141563457597058,
"density_atomic": 0.0604447547356017,
"volume": 264.7045234940141,
"volume_molar": 9.963049376810499,
"formula_full": "Ce4 Ge4 O8",
"formula_reduced": "CeGeO2",
"formula_anonymous": "ABC2",
"energy": -117.41100209,
"energy_per_atom": -7.338187630625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.91500209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9309559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.144000Z",
"spacegroup": 141
},
{
"id": "mp-27153",
"created_at": "2022-09-04T14:44:57.782784Z",
"structure_string": "U2 Br8\n1.0\n4.444749 5.673064 0.000000\n-4.444749 5.673064 0.000000\n0.000000 0.428972 7.641524\nU Br\n2 8\ndirect\n0.804042 0.804042 0.442247 U\n0.195958 0.195958 0.557753 U\n0.168434 0.550268 0.348784 Br\n0.449732 0.831566 0.651216 Br\n0.949854 0.949854 0.731989 Br\n0.050146 0.050146 0.268011 Br\n0.322817 0.322817 0.839173 Br\n0.677183 0.677183 0.160827 Br\n0.550268 0.168434 0.348784 Br\n0.831566 0.449732 0.651216 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"U",
"Br"
],
"chemical_system": "Br-U",
"density": 4.805758409021191,
"density_atomic": 0.025949267256542022,
"volume": 385.3673362387109,
"volume_molar": 23.20736343135766,
"formula_full": "U2 Br8",
"formula_reduced": "UBr4",
"formula_anonymous": "AB4",
"energy": -53.3083194,
"energy_per_atom": -5.33083194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.0363194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.113000Z",
"spacegroup": 12
},
{
"id": "mp-1176436",
"created_at": "2022-09-04T14:45:00.785604Z",
"structure_string": "Mn1 Fe3 Sb2 P6 O24\n1.0\n7.724391 -4.353118 0.000000\n7.724391 4.353118 0.000000\n5.271171 0.000000 7.129559\nMn Fe Sb P O\n1 3 2 6 24\ndirect\n0.148230 0.148230 0.148230 Mn\n0.850921 0.850921 0.850921 Fe\n0.648924 0.648924 0.648924 Fe\n0.350887 0.350887 0.350887 Fe\n0.999179 0.999179 0.999179 Sb\n0.499875 0.499875 0.499875 Sb\n0.460468 0.040428 0.749207 P\n0.040428 0.749207 0.460468 P\n0.749207 0.460468 0.040428 P\n0.250680 0.541143 0.958952 P\n0.958952 0.250680 0.541143 P\n0.541143 0.958952 0.250680 P\n0.696991 0.494196 0.883274 O\n0.494196 0.883274 0.696991 O\n0.083399 0.733990 0.939954 O\n0.883274 0.696991 0.494196 O\n0.199137 0.386779 0.986976 O\n0.417699 0.562126 0.766784 O\n0.939954 0.083399 0.733990 O\n0.766784 0.417699 0.562126 O\n0.617154 0.006932 0.801851 O\n0.562126 0.766784 0.417699 O\n0.268163 0.058341 0.915100 O\n0.006932 0.801851 0.617154 O\n0.986976 0.199137 0.386779 O\n0.733990 0.939954 0.083399 O\n0.441150 0.232841 0.582232 O\n0.386779 0.986976 0.199137 O\n0.232841 0.582232 0.441150 O\n0.058341 0.915100 0.268163 O\n0.582232 0.441150 0.232841 O\n0.801851 0.617154 0.006932 O\n0.116919 0.302081 0.507037 O\n0.915100 0.268163 0.058341 O\n0.507037 0.116919 0.302081 O\n0.302081 0.507037 0.116919 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-Sb",
"density": 3.58737310711741,
"density_atomic": 0.07508361063219592,
"volume": 479.4654878326159,
"volume_molar": 8.020579603583556,
"formula_full": "Mn1 Fe3 Sb2 P6 O24",
"formula_reduced": "MnFe3Sb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -277.29740355,
"energy_per_atom": -7.702705654166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.37340355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0004877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.403000Z",
"spacegroup": 146
},
{
"id": "mp-1246425",
"created_at": "2022-09-04T14:44:56.624924Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.584044 0.000000 0.000000\n0.000000 7.441082 0.000000\n0.000000 0.000000 10.263846\nZr Cr Ag S\n4 4 4 16\ndirect\n0.750000 0.002788 0.375000 Zr\n0.750000 0.497212 0.875000 Zr\n0.250000 0.997212 0.375000 Zr\n0.250000 0.502788 0.875000 Zr\n0.000508 0.250000 0.625000 Cr\n0.999492 0.750000 0.625000 Cr\n0.500508 0.750000 0.125000 Cr\n0.499492 0.250000 0.125000 Cr\n0.000000 0.000000 0.019375 Ag\n0.500000 0.500000 0.519375 Ag\n0.500000 0.000000 0.730625 Ag\n0.000000 0.500000 0.230625 Ag\n0.001300 0.235544 0.386239 S\n0.792126 0.999798 0.624071 S\n0.998700 0.764456 0.386239 S\n0.707874 0.500202 0.124071 S\n0.501300 0.764456 0.363761 S\n0.292126 0.000202 0.125929 S\n0.498700 0.235544 0.363761 S\n0.707874 0.999798 0.125929 S\n0.501300 0.735544 0.886239 S\n0.292126 0.499798 0.124071 S\n0.498700 0.264456 0.886239 S\n0.207874 0.000202 0.624071 S\n0.001300 0.264456 0.863761 S\n0.792126 0.500202 0.625929 S\n0.998700 0.735544 0.863761 S\n0.207874 0.499798 0.625929 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Zr",
"density": 4.3501093025425615,
"density_atomic": 0.04834048125494404,
"volume": 579.2246844281528,
"volume_molar": 12.457759218903274,
"formula_full": "Zr4 Cr4 Ag4 S16",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -183.976563,
"energy_per_atom": -6.570591535714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.928563,
"band_gap": 0.3765999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9997395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.516000Z",
"spacegroup": 74
},
{
"id": "mp-1522437",
"created_at": "2022-09-04T14:45:00.805076Z",
"structure_string": "K1 Nd1 Hf4 O12\n1.0\n0.000000 -4.061377 -4.112664\n0.000000 -4.061377 4.112664\n-8.257752 0.000000 0.000000\nK Nd Hf O\n1 1 4 12\ndirect\n0.016308 0.983692 0.500000 K\n0.478925 0.521075 -0.000000 Nd\n0.506329 0.007547 0.254918 Hf\n0.506329 0.007547 0.745082 Hf\n0.992453 0.493671 0.745082 Hf\n0.992453 0.493671 0.254918 Hf\n0.240800 0.240634 0.229687 O\n0.759366 0.759200 0.229687 O\n0.759366 0.759200 0.770313 O\n0.240800 0.240634 0.770313 O\n0.272676 0.727324 0.244752 O\n0.714139 0.285861 0.195994 O\n0.714139 0.285861 0.804006 O\n0.272676 0.727324 0.755248 O\n0.484567 0.943200 -0.000000 O\n0.522248 0.016775 0.500000 O\n0.056800 0.515433 0.000000 O\n0.983225 0.477752 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Nd",
"Hf",
"O"
],
"chemical_system": "Hf-K-Nd-O",
"density": 6.557004534395632,
"density_atomic": 0.06525054433074298,
"volume": 275.85976767889196,
"volume_molar": 9.229257505462144,
"formula_full": "K1 Nd1 Hf4 O12",
"formula_reduced": "KNdHf4O12",
"formula_anonymous": "ABC4D12",
"energy": -162.66970994,
"energy_per_atom": -9.037206107777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.42570994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.580000Z",
"spacegroup": 38
},
{
"id": "mp-634977",
"created_at": "2022-09-04T14:45:01.122468Z",
"structure_string": "Cs3 Fe2 Cl9\n1.0\n3.681033 -6.375737 0.000000\n3.681033 6.375737 0.000000\n0.000000 0.000000 8.964303\nCs Fe Cl\n3 2 9\ndirect\n0.666667 0.333333 0.669445 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.330555 Cs\n0.666667 0.333333 0.185651 Fe\n0.333333 0.666667 0.814349 Fe\n0.178755 0.821245 0.684660 Cl\n0.178755 0.357509 0.684660 Cl\n0.500000 0.500000 0.000000 Cl\n0.821245 0.642491 0.315340 Cl\n0.357509 0.178755 0.315340 Cl\n0.642491 0.821245 0.684660 Cl\n0.821245 0.178755 0.315340 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"Cl"
],
"chemical_system": "Cl-Cs-Fe",
"density": 3.273483417531816,
"density_atomic": 0.03327219154205984,
"volume": 420.77180225121043,
"volume_molar": 18.099621578540532,
"formula_full": "Cs3 Fe2 Cl9",
"formula_reduced": "Cs3Fe2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -59.916487,
"energy_per_atom": -4.279749071428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.390487,
"band_gap": 0.2488999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.680000Z",
"spacegroup": 164
},
{
"id": "mp-1259854",
"created_at": "2022-09-04T14:45:01.248526Z",
"structure_string": "Al8 Fe12 P12 O60\n1.0\n10.480109 0.000000 0.000000\n0.000000 7.225358 0.000000\n0.000000 2.539121 15.933352\nAl Fe P O\n8 12 12 60\ndirect\n0.178119 0.359541 0.990132 Al\n0.172512 0.364525 0.316128 Al\n0.672512 0.635475 0.183872 Al\n0.678119 0.640459 0.509868 Al\n0.321881 0.359541 0.490132 Al\n0.327488 0.364525 0.816128 Al\n0.821881 0.640459 0.009868 Al\n0.827488 0.635475 0.683872 Al\n0.636389 0.985321 0.042472 Fe\n0.649514 0.985362 0.369828 Fe\n0.636722 0.969156 0.712825 Fe\n0.149514 0.014638 0.130172 Fe\n0.136389 0.014679 0.457528 Fe\n0.136722 0.030844 0.787175 Fe\n0.363611 0.014679 0.957528 Fe\n0.363278 0.030844 0.287175 Fe\n0.350486 0.014638 0.630172 Fe\n0.850486 0.985362 0.869828 Fe\n0.863278 0.969156 0.212825 Fe\n0.863611 0.985321 0.542472 Fe\n0.603635 0.238149 0.855182 P\n0.595608 0.224079 0.179096 P\n0.596055 0.222437 0.522361 P\n0.396365 0.761851 0.144818 P\n0.403945 0.777563 0.477639 P\n0.404392 0.775921 0.820904 P\n0.903945 0.222437 0.022361 P\n0.896365 0.238149 0.355182 P\n0.904392 0.224079 0.679096 P\n0.096055 0.777563 0.977639 P\n0.095608 0.775921 0.320904 P\n0.103635 0.761851 0.644818 P\n0.452782 0.892777 0.061126 O\n0.451558 0.897304 0.393768 O\n0.447959 0.893401 0.732676 O\n0.951558 0.102696 0.106232 O\n0.952782 0.107223 0.438874 O\n0.947959 0.106599 0.767324 O\n0.547218 0.107223 0.938874 O\n0.552041 0.106599 0.267324 O\n0.548442 0.102696 0.606232 O\n0.048442 0.897304 0.893768 O\n0.052041 0.893401 0.232676 O\n0.047218 0.892777 0.561126 O\n0.694307 0.082665 0.144102 O\n0.685918 0.089238 0.479803 O\n0.682416 0.090544 0.810906 O\n0.185918 0.910762 0.020197 O\n0.194307 0.917335 0.355898 O\n0.182416 0.909456 0.689094 O\n0.305693 0.917335 0.855898 O\n0.317584 0.909456 0.189094 O\n0.314082 0.910762 0.520197 O\n0.814082 0.089238 0.979803 O\n0.817584 0.090544 0.310906 O\n0.805693 0.082665 0.644102 O\n0.981603 0.718777 0.035771 O\n0.990589 0.735205 0.382814 O\n0.984641 0.714470 0.701367 O\n0.490589 0.264795 0.117186 O\n0.481603 0.281223 0.464229 O\n0.484641 0.285530 0.798633 O\n0.018397 0.281223 0.964229 O\n0.015359 0.285530 0.298633 O\n0.009411 0.264795 0.617186 O\n0.509411 0.735205 0.882814 O\n0.515359 0.714470 0.201367 O\n0.518397 0.718777 0.535771 O\n0.803028 0.750749 0.907745 O\n0.789137 0.744919 0.233833 O\n0.793920 0.731724 0.574122 O\n0.293920 0.268276 0.925878 O\n0.289137 0.255081 0.266167 O\n0.303028 0.249251 0.592255 O\n0.196972 0.249251 0.092255 O\n0.206080 0.268276 0.425878 O\n0.210863 0.255081 0.766167 O\n0.706080 0.731724 0.074122 O\n0.696972 0.750749 0.407745 O\n0.710863 0.744919 0.733833 O\n0.685741 0.389775 0.876289 O\n0.675502 0.389587 0.200249 O\n0.671446 0.393880 0.539884 O\n0.314259 0.610225 0.123711 O\n0.328554 0.606120 0.460116 O\n0.324498 0.610413 0.799751 O\n0.171446 0.606120 0.960116 O\n0.175502 0.610413 0.299751 O\n0.185741 0.610225 0.623711 O\n0.828554 0.393880 0.039884 O\n0.814259 0.389775 0.376289 O\n0.824498 0.389587 0.700249 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Al",
"Fe",
"P",
"O"
],
"chemical_system": "Al-Fe-O-P",
"density": 3.052165702718798,
"density_atomic": 0.07625274929065097,
"volume": 1206.5138746581526,
"volume_molar": 7.897604763135209,
"formula_full": "Al8 Fe12 P12 O60",
"formula_reduced": "Al2Fe3(PO5)3",
"formula_anonymous": "A2B3C3D15",
"energy": -717.64274935,
"energy_per_atom": -7.800464666847827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -649.35074935,
"band_gap": 1.4326,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9994527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.811000Z",
"spacegroup": 14
},
{
"id": "mp-756554",
"created_at": "2022-09-04T14:45:05.003130Z",
"structure_string": "Li4 Cu3 Te1 O8\n1.0\n5.125166 -3.064287 0.000000\n5.125166 3.064287 0.000000\n3.293059 0.000000 4.981260\nLi Cu Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Te\n0.730021 0.730021 0.730021 O\n0.230166 0.230166 0.783833 O\n0.230166 0.783833 0.230166 O\n0.269979 0.269979 0.269979 O\n0.783833 0.230166 0.230166 O\n0.769834 0.769834 0.216167 O\n0.769834 0.216167 0.769834 O\n0.216167 0.769834 0.769834 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Li-O-Te",
"density": 5.030582692225254,
"density_atomic": 0.10226179256035942,
"volume": 156.46117283301186,
"volume_molar": 5.8889450392192835,
"formula_full": "Li4 Cu3 Te1 O8",
"formula_reduced": "Li4Cu3TeO8",
"formula_anonymous": "AB3C4D8",
"energy": -87.48795365999999,
"energy_per_atom": -5.467997103749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.99195366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.613000Z",
"spacegroup": 166
},
{
"id": "mp-1224697",
"created_at": "2022-09-04T14:45:06.454755Z",
"structure_string": "Fe2 Ni1\n1.0\n1.258843 -2.180381 0.000000\n1.258843 2.180381 0.000000\n0.000000 0.000000 6.266583\nFe Ni\n2 1\ndirect\n0.333333 0.666667 0.671481 Fe\n0.666667 0.333333 0.328519 Fe\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"Ni"
],
"chemical_system": "Fe-Ni",
"density": 8.224540201109791,
"density_atomic": 0.08720803574962964,
"volume": 34.40049961236216,
"volume_molar": 6.905488362665679,
"formula_full": "Fe2 Ni1",
"formula_reduced": "Fe2Ni",
"formula_anonymous": "AB2",
"energy": -22.58663735,
"energy_per_atom": -7.528879116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.58663735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6758261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.594000Z",
"spacegroup": 164
}
]
}