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=updated_at&page=1771",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=1769",
"results": [
{
"id": "mp-1211944",
"created_at": "2022-09-04T14:40:20.966201Z",
"structure_string": "La12 Yb8 Ga12 O48\n1.0\n-6.597765 6.597765 6.597765\n6.597765 -6.597765 6.597765\n6.597765 6.597765 -6.597765\nLa Yb Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.471401 0.371671 0.279845 O\n0.528599 0.628329 0.720155 O\n0.591826 0.191556 0.220155 O\n0.908174 0.128329 0.599730 O\n0.279845 0.471401 0.371671 O\n0.308444 0.908174 0.279845 O\n0.408174 0.808444 0.779845 O\n0.091826 0.871671 0.400270 O\n0.720155 0.528599 0.628329 O\n0.691556 0.091826 0.720155 O\n0.028599 0.308444 0.900270 O\n0.220155 0.591826 0.191556 O\n0.128329 0.028599 0.220155 O\n0.971401 0.691556 0.099730 O\n0.779845 0.408174 0.808444 O\n0.871671 0.971401 0.779845 O\n0.599730 0.908174 0.128329 O\n0.191556 0.471401 0.599730 O\n0.400270 0.091826 0.871671 O\n0.808444 0.528599 0.400270 O\n0.900270 0.028599 0.308444 O\n0.371671 0.591826 0.900270 O\n0.099730 0.971401 0.691556 O\n0.628329 0.408174 0.099730 O\n0.371671 0.279845 0.471401 O\n0.591826 0.900270 0.371671 O\n0.628329 0.720155 0.528599 O\n0.408174 0.099730 0.628329 O\n0.128329 0.599730 0.908174 O\n0.028599 0.220155 0.128329 O\n0.871671 0.400270 0.091826 O\n0.971401 0.779845 0.871671 O\n0.308444 0.900270 0.028599 O\n0.908174 0.279845 0.308444 O\n0.691556 0.099730 0.971401 O\n0.091826 0.720155 0.691556 O\n0.191556 0.220155 0.591826 O\n0.471401 0.599730 0.191556 O\n0.808444 0.779845 0.408174 O\n0.528599 0.400270 0.808444 O\n0.279845 0.308444 0.908174 O\n0.720155 0.691556 0.091826 O\n0.220155 0.128329 0.028599 O\n0.779845 0.871671 0.971401 O\n0.900270 0.371671 0.591826 O\n0.099730 0.628329 0.408174 O\n0.599730 0.191556 0.471401 O\n0.400270 0.808444 0.528599 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Yb",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Yb",
"density": 6.7297039170723405,
"density_atomic": 0.06963690608056856,
"volume": 1148.8161163771626,
"volume_molar": 8.647915450224769,
"formula_full": "La12 Yb8 Ga12 O48",
"formula_reduced": "La3Yb2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -589.53853201,
"energy_per_atom": -7.369231650125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.56253201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.9927511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.294000Z",
"spacegroup": 230
},
{
"id": "mp-1185848",
"created_at": "2022-09-04T14:39:57.693825Z",
"structure_string": "Mg1 Au3\n1.0\n-2.038919 2.038919 4.294134\n2.038919 -2.038919 4.294134\n2.038919 2.038919 -4.294134\nMg Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Au\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 14.306494007510482,
"density_atomic": 0.05601759527831324,
"volume": 71.40613552093279,
"volume_molar": 10.75044498086733,
"formula_full": "Mg1 Au3",
"formula_reduced": "MgAu3",
"formula_anonymous": "AB3",
"energy": -13.00626628,
"energy_per_atom": -3.25156657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.00626628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.300000Z",
"spacegroup": 139
},
{
"id": "mp-1041909",
"created_at": "2022-09-04T14:40:15.800580Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n-3.019137 3.121763 4.120045\n3.019137 -3.121763 4.120045\n3.019137 3.121763 -4.120045\nZn Cr O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.124102 0.874102 0.250000 Cr\n0.875898 0.125898 0.750000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.746230 0.258980 0.012750 O\n0.711545 0.241958 0.469587 O\n0.746230 0.733480 0.487250 O\n0.272371 0.241958 0.030413 O\n0.727629 0.758042 0.969587 O\n0.288455 0.758042 0.530413 O\n0.253770 0.266520 0.512750 O\n0.253770 0.741020 0.987250 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.9903730452285355,
"density_atomic": 0.09013289808500799,
"volume": 155.32619384762302,
"volume_molar": 6.68140145046737,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -108.83347445,
"energy_per_atom": -7.773819603571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.34147445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.301000Z",
"spacegroup": 74
},
{
"id": "mp-1204904",
"created_at": "2022-09-04T14:40:14.340537Z",
"structure_string": "Nd12 Ru4 O28\n1.0\n-0.010422 7.509054 0.000000\n0.000000 0.000000 7.609594\n10.971689 -0.012464 0.000000\nNd Ru O\n12 4 28\ndirect\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.308959 0.250000 0.223971 Nd\n0.691041 0.750000 0.776029 Nd\n0.301132 0.250000 0.781852 Nd\n0.698868 0.750000 0.218148 Nd\n0.803653 0.250000 0.717961 Nd\n0.196347 0.750000 0.282039 Nd\n0.807473 0.250000 0.275094 Nd\n0.192527 0.750000 0.724906 Nd\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.416341 0.250000 0.003756 O\n0.583659 0.750000 0.996244 O\n0.918103 0.250000 0.494060 O\n0.081897 0.750000 0.505940 O\n0.032167 0.250000 0.132946 O\n0.967833 0.750000 0.867054 O\n0.018766 0.250000 0.869436 O\n0.981234 0.750000 0.130564 O\n0.517327 0.250000 0.632436 O\n0.482673 0.750000 0.367564 O\n0.533440 0.250000 0.368963 O\n0.466560 0.750000 0.631037 O\n0.321478 0.540111 0.129485 O\n0.678522 0.040111 0.870515 O\n0.678522 0.459889 0.870515 O\n0.321478 0.959889 0.129485 O\n0.308515 0.538572 0.877906 O\n0.691485 0.038572 0.122094 O\n0.691485 0.461428 0.122094 O\n0.308515 0.961428 0.877906 O\n0.798730 0.536750 0.615984 O\n0.201270 0.036750 0.384016 O\n0.201270 0.463250 0.384016 O\n0.798730 0.963250 0.615984 O\n0.835105 0.542847 0.363679 O\n0.164895 0.042847 0.636321 O\n0.164895 0.457153 0.636321 O\n0.835105 0.957153 0.363679 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"Ru",
"O"
],
"chemical_system": "Nd-O-Ru",
"density": 6.841984679383122,
"density_atomic": 0.07018319884887421,
"volume": 626.9306717515882,
"volume_molar": 8.580601709203227,
"formula_full": "Nd12 Ru4 O28",
"formula_reduced": "Nd3RuO7",
"formula_anonymous": "AB3C7",
"energy": -368.10756162,
"energy_per_atom": -8.366080945909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.87156162,
"band_gap": 0.2383999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0019094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.301000Z",
"spacegroup": 11
},
{
"id": "mp-1217711",
"created_at": "2022-09-04T14:40:07.430387Z",
"structure_string": "Tb2 Cr1 Ge4\n1.0\n0.000000 0.000000 4.307951\n4.341482 0.000000 0.000000\n2.170741 7.747769 0.000000\nTb Cr Ge\n2 1 4\ndirect\n0.250000 0.599036 0.801929 Tb\n0.750000 0.396818 0.206363 Tb\n0.250000 0.793316 0.413368 Cr\n0.250000 0.947176 0.105648 Ge\n0.750000 0.057099 0.885802 Ge\n0.250000 0.243608 0.512783 Ge\n0.750000 0.747947 0.504107 Ge\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Tb",
"density": 7.567896963342193,
"density_atomic": 0.04830728355662158,
"volume": 144.90568470477564,
"volume_molar": 12.466320431661972,
"formula_full": "Tb2 Cr1 Ge4",
"formula_reduced": "Tb2CrGe4",
"formula_anonymous": "AB2C4",
"energy": -40.76937509,
"energy_per_atom": -5.824196441428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.76937509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.304000Z",
"spacegroup": 38
},
{
"id": "mp-1246159",
"created_at": "2022-09-04T14:40:14.525899Z",
"structure_string": "Zn16 C4 N16\n1.0\n9.844496 0.000000 0.000000\n0.000000 3.125183 0.000000\n0.000000 0.000000 13.858374\nZn C N\n16 4 16\ndirect\n0.099590 0.250000 0.170716 Zn\n0.599590 0.250000 0.329284 Zn\n0.900410 0.750000 0.829284 Zn\n0.400410 0.750000 0.670716 Zn\n0.882773 0.250000 0.021147 Zn\n0.382773 0.250000 0.478853 Zn\n0.117227 0.750000 0.978853 Zn\n0.617227 0.750000 0.521147 Zn\n0.392122 0.250000 0.862126 Zn\n0.892122 0.250000 0.637874 Zn\n0.607878 0.750000 0.137874 Zn\n0.107878 0.750000 0.362126 Zn\n0.154176 0.250000 0.792289 Zn\n0.654176 0.250000 0.707711 Zn\n0.845824 0.750000 0.207711 Zn\n0.345824 0.750000 0.292289 Zn\n0.368489 0.250000 0.056680 C\n0.868489 0.250000 0.443320 C\n0.631511 0.750000 0.943320 C\n0.131511 0.750000 0.556680 C\n0.716866 0.250000 0.216984 N\n0.216866 0.250000 0.283016 N\n0.283134 0.750000 0.783016 N\n0.783134 0.750000 0.716984 N\n0.003246 0.250000 0.892938 N\n0.503246 0.250000 0.607062 N\n0.996754 0.750000 0.107062 N\n0.496754 0.750000 0.392938 N\n0.272334 0.250000 0.997978 N\n0.772334 0.250000 0.502022 N\n0.727666 0.750000 0.002022 N\n0.227666 0.750000 0.497978 N\n0.464303 0.250000 0.112830 N\n0.964303 0.250000 0.387170 N\n0.535697 0.750000 0.887170 N\n0.035697 0.750000 0.612830 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Zn",
"density": 5.135845020612597,
"density_atomic": 0.08443476191360919,
"volume": 426.3646771081559,
"volume_molar": 7.132300279547957,
"formula_full": "Zn16 C4 N16",
"formula_reduced": "Zn4CN4",
"formula_anonymous": "AB4C4",
"energy": -189.98962962,
"energy_per_atom": -5.277489711666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.21362962,
"band_gap": 0.0516999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.304000Z",
"spacegroup": 62
},
{
"id": "mp-1049240",
"created_at": "2022-09-04T14:40:23.605705Z",
"structure_string": "La2 Zn2 Cr2 Mo2 O12\n1.0\n5.572803 0.000000 0.000000\n0.000000 5.428625 0.000000\n0.000000 5.400413 7.987263\nLa Zn Cr Mo O\n2 2 2 2 12\ndirect\n0.289879 0.756111 0.250284 La\n0.710121 0.756111 0.750284 La\n0.750159 0.249202 0.247288 Zn\n0.249841 0.249202 0.747288 Zn\n0.245303 0.000177 0.499027 Cr\n0.754697 0.000177 0.999027 Cr\n0.237043 0.496778 0.000965 Mo\n0.762957 0.496778 0.500965 Mo\n0.801815 0.334182 0.756291 O\n0.032832 0.148305 0.060618 O\n0.046173 0.759901 0.447111 O\n0.555605 0.256083 0.057482 O\n0.557984 0.876714 0.435550 O\n0.281595 0.622545 0.745385 O\n0.198185 0.334182 0.256291 O\n0.967168 0.148305 0.560618 O\n0.953827 0.759901 0.947111 O\n0.444395 0.256083 0.557482 O\n0.442016 0.876714 0.935550 O\n0.718405 0.622545 0.245385 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-La-Mo-O-Zn",
"density": 6.1607691765022405,
"density_atomic": 0.0827691466237621,
"volume": 241.63593338605503,
"volume_molar": 7.275828017624034,
"formula_full": "La2 Zn2 Cr2 Mo2 O12",
"formula_reduced": "LaZnCrMoO6",
"formula_anonymous": "ABCDE6",
"energy": -161.79824665,
"energy_per_atom": -8.0899123325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.15224665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.305000Z",
"spacegroup": 7
},
{
"id": "mp-1190739",
"created_at": "2022-09-04T14:40:16.728754Z",
"structure_string": "Tm4 Ni4 B16\n1.0\n3.391124 0.000000 0.000000\n0.000000 5.879062 0.000000\n0.000000 0.000000 11.393252\nTm Ni B\n4 4 16\ndirect\n0.000000 0.627179 0.349656 Tm\n0.000000 0.372821 0.650344 Tm\n0.000000 0.127179 0.150344 Tm\n0.000000 0.872821 0.849656 Tm\n0.000000 0.633877 0.088349 Ni\n0.000000 0.366123 0.911651 Ni\n0.000000 0.133877 0.411651 Ni\n0.000000 0.866123 0.588349 Ni\n0.500000 0.785027 0.184996 B\n0.500000 0.214973 0.815004 B\n0.500000 0.285027 0.315004 B\n0.500000 0.714973 0.684996 B\n0.500000 0.862606 0.032877 B\n0.500000 0.137394 0.967123 B\n0.500000 0.362606 0.467123 B\n0.500000 0.637394 0.532877 B\n0.500000 0.886553 0.452189 B\n0.500000 0.113447 0.547811 B\n0.500000 0.386553 0.047811 B\n0.500000 0.613447 0.952189 B\n0.500000 0.978600 0.308014 B\n0.500000 0.021400 0.691986 B\n0.500000 0.478600 0.191986 B\n0.500000 0.521400 0.808014 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"Ni",
"B"
],
"chemical_system": "B-Ni-Tm",
"density": 7.920875074418187,
"density_atomic": 0.10566029712085244,
"volume": 227.14302963344133,
"volume_molar": 5.699530404605978,
"formula_full": "Tm4 Ni4 B16",
"formula_reduced": "TmNiB4",
"formula_anonymous": "ABC4",
"energy": -161.41621506,
"energy_per_atom": -6.7256756275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.41621506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0178344,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.305000Z",
"spacegroup": 55
},
{
"id": "mp-1113302",
"created_at": "2022-09-04T14:40:18.377961Z",
"structure_string": "Cs2 Ga1 Hg1 Br6\n1.0\n0.000000 5.594290 5.594290\n5.594290 0.000000 5.594290\n5.594290 5.594290 0.000000\nCs Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.763689 0.236311 0.236311 Br\n0.236311 0.236311 0.763689 Br\n0.236311 0.763689 0.763689 Br\n0.236311 0.763689 0.236311 Br\n0.763689 0.236311 0.763689 Br\n0.763689 0.763689 0.236311 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"Hg",
"Br"
],
"chemical_system": "Br-Cs-Ga-Hg",
"density": 4.815979042980346,
"density_atomic": 0.02855847921652751,
"volume": 350.1587015254212,
"volume_molar": 21.087049889249133,
"formula_full": "Cs2 Ga1 Hg1 Br6",
"formula_reduced": "Cs2GaHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.15239262,
"energy_per_atom": -2.915239262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.94839262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.305000Z",
"spacegroup": 225
},
{
"id": "mp-1222172",
"created_at": "2022-09-04T14:40:19.699563Z",
"structure_string": "Mg3 Au13\n1.0\n4.137610 0.000000 0.000000\n0.000000 4.137610 0.000000\n0.000000 0.000000 16.739848\nMg Au\n3 13\ndirect\n0.000000 0.000000 0.874175 Mg\n0.000000 0.000000 0.125521 Mg\n0.500000 0.500000 0.624343 Mg\n0.500000 0.000000 0.000325 Au\n0.000000 0.500000 0.503215 Au\n0.500000 0.000000 0.503215 Au\n0.000000 0.500000 0.000325 Au\n0.500000 0.500000 0.124550 Au\n0.000000 0.000000 0.625206 Au\n0.000000 0.000000 0.375953 Au\n0.500000 0.500000 0.876473 Au\n0.000000 0.500000 0.247045 Au\n0.500000 0.000000 0.749762 Au\n0.500000 0.000000 0.247045 Au\n0.000000 0.500000 0.749762 Au\n0.500000 0.500000 0.373084 Au\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 15.259087784830651,
"density_atomic": 0.055830223545014865,
"volume": 286.5831262004441,
"volume_molar": 10.78652453387449,
"formula_full": "Mg3 Au13",
"formula_reduced": "Mg3Au13",
"formula_anonymous": "A3B13",
"energy": -52.31898814,
"energy_per_atom": -3.26993675875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.31898814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.311000Z",
"spacegroup": 99
},
{
"id": "mp-1245144",
"created_at": "2022-09-04T14:40:11.382646Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.231062 -0.523644 -0.409521\n-0.536426 10.878338 -0.255727\n-0.398879 -0.265212 9.414511\nCr Fe O\n16 16 48\ndirect\n0.919094 0.333886 0.892231 Cr\n0.470588 0.169953 0.034586 Cr\n0.782148 0.110452 0.470519 Cr\n0.209530 0.974394 0.097306 Cr\n0.874495 0.365070 0.590402 Cr\n0.435269 0.708338 0.476557 Cr\n0.141776 0.833335 0.735236 Cr\n0.487520 0.184214 0.651012 Cr\n0.194117 0.785220 0.317964 Cr\n0.647044 0.487653 0.672005 Cr\n0.362754 0.970292 0.847079 Cr\n0.122293 0.525518 0.641642 Cr\n0.775076 0.792470 0.641841 Cr\n0.971286 0.153687 0.046187 Cr\n0.955800 0.978488 0.276324 Cr\n0.568657 0.945459 0.553677 Cr\n0.263773 0.338481 0.151675 Fe\n0.765018 0.578430 0.050626 Fe\n0.022082 0.281172 0.391549 Fe\n0.687189 0.795939 0.269342 Fe\n0.570199 0.506563 0.303566 Fe\n0.662911 0.927190 0.037240 Fe\n0.101875 0.551150 0.945115 Fe\n0.383189 0.690762 0.115557 Fe\n0.872321 0.606221 0.415085 Fe\n0.725140 0.300969 0.199422 Fe\n0.142212 0.531092 0.274916 Fe\n0.259532 0.031050 0.481836 Fe\n0.364123 0.377653 0.482701 Fe\n0.905773 0.839010 0.949376 Fe\n0.567658 0.726414 0.834100 Fe\n0.988325 0.044600 0.678823 Fe\n0.047805 0.675099 0.345397 O\n0.301693 0.838157 0.474193 O\n0.649549 0.575723 0.864548 O\n0.592121 0.115214 0.497348 O\n0.783084 0.286851 0.407524 O\n0.804410 0.589408 0.606934 O\n0.550848 0.317776 0.084675 O\n0.109694 0.652997 0.768497 O\n0.947514 0.148150 0.839215 O\n0.425525 0.384675 0.293350 O\n0.913464 0.502988 0.991233 O\n0.726991 0.838920 0.849790 O\n0.278985 0.507188 0.597165 O\n0.510894 0.790675 0.998889 O\n0.457922 0.006305 0.675055 O\n0.186737 0.363900 0.337312 O\n0.533379 0.556410 0.494745 O\n0.154553 0.991172 0.643093 O\n0.974245 0.151005 0.251413 O\n0.327986 0.815007 0.769219 O\n0.952096 0.859799 0.736564 O\n0.411329 0.162125 0.850679 O\n0.539014 0.844430 0.386064 O\n0.993491 0.471374 0.485146 O\n0.830494 0.245313 0.040978 O\n0.928853 0.008409 0.472304 O\n0.772527 0.359639 0.738919 O\n0.183514 0.957001 0.893391 O\n0.217917 0.794339 0.126504 O\n0.311679 0.173764 0.121184 O\n0.759576 0.504019 0.255202 O\n0.087304 0.289679 0.035347 O\n0.938204 0.212123 0.577337 O\n0.512315 0.360086 0.632030 O\n0.756963 0.964336 0.239702 O\n0.150036 0.959627 0.303564 O\n0.999980 0.982919 0.068198 O\n0.739978 0.967014 0.610625 O\n0.566853 0.772361 0.635446 O\n0.818801 0.746611 0.108971 O\n0.609836 0.095453 0.035621 O\n0.801570 0.760864 0.430968 O\n0.307478 0.649121 0.317603 O\n0.029812 0.410464 0.744166 O\n0.242269 0.507177 0.081284 O\n0.331242 0.203423 0.527441 O\n0.390671 0.982620 0.043863 O\n0.566636 0.645847 0.196275 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.971338978378312,
"density_atomic": 0.0767327700449554,
"volume": 1042.579330227886,
"volume_molar": 7.848199350123566,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -657.79811866,
"energy_per_atom": -8.22247648325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.74211866,
"band_gap": 0.4407000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.311000Z",
"spacegroup": 1
},
{
"id": "mp-1521301",
"created_at": "2022-09-04T14:40:24.253954Z",
"structure_string": "Na1 Eu1 Ti1 Sn1 O6\n1.0\n0.000000 -3.990271 -3.990271\n3.990271 0.000000 -3.990271\n3.990271 -3.990271 0.000000\nNa Eu Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744000 0.256000 0.256000 O\n0.256000 0.744000 0.744000 O\n0.744000 0.256000 0.744000 O\n0.256000 0.744000 0.256000 O\n0.744000 0.744000 0.256000 O\n0.256000 0.256000 0.744000 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Ti",
"Sn",
"O"
],
"chemical_system": "Eu-Na-O-Sn-Ti",
"density": 5.717641915768823,
"density_atomic": 0.07869784292618326,
"volume": 127.06828584081734,
"volume_molar": 7.65223103465317,
"formula_full": "Na1 Eu1 Ti1 Sn1 O6",
"formula_reduced": "NaEuTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.15826607,
"energy_per_atom": -8.015826607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.03626607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.314000Z",
"spacegroup": 216
}
]
}