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_theoretical&page=12177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12175",
"results": [
{
"id": "mp-760447",
"created_at": "2022-09-04T14:48:01.752652Z",
"structure_string": "Tl2 Pb3 O9\n1.0\n-1.919305 1.919305 13.923814\n1.919305 -1.919305 13.923814\n1.919305 1.919305 -13.923814\nTl Pb O\n2 3 9\ndirect\n0.696571 0.696571 0.000000 Tl\n0.303429 0.303429 0.000000 Tl\n0.900220 0.900220 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.099780 0.099780 0.000000 Pb\n0.750000 0.250000 0.500000 O\n0.860748 0.360748 0.500000 O\n0.338714 0.838714 0.500000 O\n0.960626 0.460626 0.500000 O\n0.439576 0.939576 0.500000 O\n0.060424 0.560424 0.500000 O\n0.539374 0.039374 0.500000 O\n0.161286 0.661286 0.500000 O\n0.639252 0.139252 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"O"
],
"chemical_system": "O-Pb-Tl",
"density": 9.504835340226384,
"density_atomic": 0.06823730115993709,
"volume": 205.16637912138825,
"volume_molar": 8.825291530632324,
"formula_full": "Tl2 Pb3 O9",
"formula_reduced": "Tl2(PbO3)3",
"formula_anonymous": "A2B3C9",
"energy": -76.38594383,
"energy_per_atom": -5.456138845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.20294383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.009000Z",
"spacegroup": 119
},
{
"id": "mp-1661623",
"created_at": "2022-09-04T14:48:01.635863Z",
"structure_string": "Li8 Ti6 V6 Te4 O32\n1.0\n3.118667 5.224527 0.005785\n-9.074768 5.064408 0.010334\n-0.003908 0.014110 10.280178\nLi Ti V Te O\n8 6 6 4 32\ndirect\n0.492788 0.169715 0.905680 Li\n0.992625 0.669739 0.905808 Li\n0.005693 0.997089 0.985987 Li\n0.505703 0.497015 0.986116 Li\n0.002156 0.999033 0.495168 Li\n0.502200 0.498857 0.495135 Li\n0.506179 0.832088 0.395308 Li\n0.006181 0.332155 0.395463 Li\n0.265868 0.909288 0.732204 Ti\n0.765964 0.409234 0.732295 Ti\n0.512382 0.327865 0.219779 Ti\n0.012389 0.827855 0.219781 Ti\n0.263881 0.079358 0.219342 Ti\n0.763900 0.579273 0.219366 Ti\n0.246898 0.584729 0.207713 V\n0.239795 0.415330 0.717282 V\n0.497243 0.672396 0.716939 V\n0.746882 0.084763 0.207631 V\n0.739861 0.914861 0.717448 V\n0.997906 0.172758 0.717013 V\n0.500815 0.164164 0.511575 Te\n0.000425 0.664207 0.511424 Te\n0.517124 0.828263 0.995765 Te\n0.017469 0.328256 0.995680 Te\n0.271939 0.242481 0.320118 O\n0.771962 0.742525 0.320169 O\n0.488797 0.170872 0.108593 O\n0.988806 0.670833 0.108655 O\n0.001939 0.999273 0.311063 O\n0.501949 0.499252 0.311111 O\n0.007565 0.991279 0.803958 O\n0.507714 0.491014 0.804192 O\n0.214579 0.929210 0.108539 O\n0.714604 0.429254 0.108637 O\n0.753382 0.077200 0.598430 O\n0.253339 0.577239 0.597980 O\n0.487051 0.845480 0.609720 O\n0.987051 0.345717 0.609561 O\n0.722088 0.766803 0.854597 O\n0.222293 0.266877 0.854773 O\n0.498958 0.331226 0.603973 O\n0.998885 0.831233 0.603946 O\n0.250002 0.081725 0.600852 O\n0.749869 0.581667 0.600877 O\n0.736177 0.249312 0.312169 O\n0.236160 0.749333 0.312159 O\n0.493616 0.008390 0.313579 O\n0.993568 0.508421 0.313725 O\n0.488638 0.990512 0.832463 O\n0.988750 0.490623 0.832418 O\n0.257715 0.761580 0.836707 O\n0.758255 0.261549 0.836868 O\n0.767475 0.918103 0.096056 O\n0.267666 0.418173 0.096183 O\n0.508572 0.657446 0.093896 O\n0.008607 0.157402 0.093813 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Ti-V",
"density": 4.2698043373422765,
"density_atomic": 0.08618523822377719,
"volume": 649.7632443110247,
"volume_molar": 6.987438781991536,
"formula_full": "Li8 Ti6 V6 Te4 O32",
"formula_reduced": "Li4Ti3V3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -431.7974247,
"energy_per_atom": -7.710668298214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.6134247,
"band_gap": 0.5358,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9992723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.414000Z",
"spacegroup": 1
},
{
"id": "mp-1226324",
"created_at": "2022-09-04T14:48:01.682913Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.342482 -3.644761 0.000000\n6.342482 3.644761 0.000000\n4.247988 0.000000 5.955330\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.125006 0.125006 0.125006 Cu\n0.874994 0.874994 0.874994 Cu\n0.500000 0.500000 0.500000 Ni\n0.257939 0.257939 0.257939 Se\n0.724845 0.259216 0.259216 Se\n0.259216 0.259216 0.724845 Se\n0.259216 0.724845 0.259216 Se\n0.742061 0.742061 0.742061 Se\n0.275155 0.740784 0.740784 Se\n0.740784 0.740784 0.275155 Se\n0.740784 0.275155 0.740784 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"Ni",
"Se"
],
"chemical_system": "Cr-Cu-Ni-Se",
"density": 5.870840362877603,
"density_atomic": 0.05084683316704111,
"volume": 275.33671475679614,
"volume_molar": 11.843688947581397,
"formula_full": "Cr3 Cu2 Ni1 Se8",
"formula_reduced": "Cr3Cu2NiSe8",
"formula_anonymous": "AB2C3D8",
"energy": -77.91892431,
"energy_per_atom": -5.565637450714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.14292431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3504766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.211000Z",
"spacegroup": 166
},
{
"id": "mp-1219429",
"created_at": "2022-09-04T14:48:01.684880Z",
"structure_string": "Sc2 C1 O1\n1.0\n5.387490 -1.625664 0.000000\n5.387490 1.625664 0.000000\n4.896949 0.000000 2.772673\nSc C O\n2 1 1\ndirect\n0.246330 0.246330 0.246330 Sc\n0.753670 0.753670 0.753670 Sc\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"C",
"O"
],
"chemical_system": "C-O-Sc",
"density": 4.031788478179533,
"density_atomic": 0.0823595711974102,
"volume": 48.5675185269272,
"volume_molar": 7.312010823326586,
"formula_full": "Sc2 C1 O1",
"formula_reduced": "Sc2CO",
"formula_anonymous": "ABC2",
"energy": -35.119115019999995,
"energy_per_atom": -8.779778754999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.43211502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.182000Z",
"spacegroup": 166
},
{
"id": "mp-1214905",
"created_at": "2022-09-04T14:48:01.688313Z",
"structure_string": "Al20 Co3 B6\n1.0\n0.000000 5.678629 5.678629\n5.678629 0.000000 5.678629\n5.678629 5.678629 0.000000\nAl Co B\n20 3 6\ndirect\n0.376742 0.376742 0.376742 Al\n0.623258 0.623258 0.623258 Al\n0.376742 0.376742 0.869775 Al\n0.376742 0.869775 0.376742 Al\n0.623258 0.623258 0.130225 Al\n0.623258 0.130225 0.623258 Al\n0.869775 0.376742 0.376742 Al\n0.130225 0.623258 0.623258 Al\n0.335870 0.000000 0.000000 Al\n0.664130 0.000000 0.000000 Al\n0.000000 0.335870 0.664130 Al\n0.000000 0.664130 0.335870 Al\n0.000000 0.335870 0.000000 Al\n0.664130 0.000000 0.335870 Al\n0.000000 0.664130 0.000000 Al\n0.335870 0.000000 0.664130 Al\n0.000000 0.000000 0.335870 Al\n0.000000 0.000000 0.664130 Al\n0.664130 0.335870 0.000000 Al\n0.335870 0.664130 0.000000 Al\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.717007 0.282993 0.282993 B\n0.282993 0.717007 0.717007 B\n0.282993 0.717007 0.282993 B\n0.717007 0.282993 0.717007 B\n0.282993 0.282993 0.717007 B\n0.717007 0.717007 0.282993 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Al",
"Co",
"B"
],
"chemical_system": "Al-B-Co",
"density": 3.5424555794547166,
"density_atomic": 0.07918401418374751,
"volume": 366.2355375506113,
"volume_molar": 7.605248132565679,
"formula_full": "Al20 Co3 B6",
"formula_reduced": "Al20(CoB2)3",
"formula_anonymous": "A3B6C20",
"energy": -133.53711285,
"energy_per_atom": -4.604728029310345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.53711285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1987805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.324000Z",
"spacegroup": 225
},
{
"id": "mp-1043835",
"created_at": "2022-09-04T14:48:01.702604Z",
"structure_string": "Ca4 Ti12 O28\n1.0\n5.443892 0.000000 0.000000\n0.000000 10.582442 0.000000\n0.000000 0.000000 10.947775\nCa Ti O\n4 12 28\ndirect\n0.674109 0.750000 0.932607 Ca\n0.174109 0.250000 0.567393 Ca\n0.325891 0.250000 0.067393 Ca\n0.825891 0.750000 0.432607 Ca\n0.301169 0.026685 0.307323 Ti\n0.801169 0.973315 0.192677 Ti\n0.698831 0.526685 0.692677 Ti\n0.198831 0.473315 0.807323 Ti\n0.310402 0.750000 0.218424 Ti\n0.810402 0.250000 0.281576 Ti\n0.689598 0.250000 0.781576 Ti\n0.189598 0.750000 0.718424 Ti\n0.801169 0.526685 0.192677 Ti\n0.301169 0.473315 0.307323 Ti\n0.198831 0.026685 0.807323 Ti\n0.698831 0.973315 0.692677 Ti\n0.933975 0.119895 0.723832 O\n0.433975 0.880105 0.776168 O\n0.066025 0.619895 0.276168 O\n0.566025 0.380105 0.223832 O\n0.066025 0.880105 0.276168 O\n0.566025 0.119895 0.223832 O\n0.933975 0.380105 0.723832 O\n0.433975 0.619895 0.776168 O\n0.457395 0.119233 0.719113 O\n0.957395 0.880767 0.780887 O\n0.542605 0.619233 0.280887 O\n0.042605 0.380767 0.219113 O\n0.542605 0.880767 0.280887 O\n0.042605 0.119233 0.219113 O\n0.457395 0.380767 0.719113 O\n0.957395 0.619233 0.780887 O\n0.168620 0.750000 0.564659 O\n0.668620 0.250000 0.935341 O\n0.831380 0.250000 0.435341 O\n0.331380 0.750000 0.064659 O\n0.217391 0.419945 0.951616 O\n0.717391 0.580055 0.548384 O\n0.782609 0.919945 0.048384 O\n0.282609 0.080055 0.451616 O\n0.782609 0.580055 0.048384 O\n0.282609 0.419945 0.451616 O\n0.217391 0.080055 0.951616 O\n0.717391 0.919945 0.548384 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.113881918849768,
"density_atomic": 0.06976400679054767,
"volume": 630.6977197009498,
"volume_molar": 8.632160102386694,
"formula_full": "Ca4 Ti12 O28",
"formula_reduced": "CaTi3O7",
"formula_anonymous": "AB3C7",
"energy": -394.33852341,
"energy_per_atom": -8.962239168409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.10252341,
"band_gap": 2.854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.993000Z",
"spacegroup": 62
},
{
"id": "mp-1186879",
"created_at": "2022-09-04T14:48:01.830314Z",
"structure_string": "Rb3 Sr1\n1.0\n-3.411771 3.411771 6.932460\n3.411771 -3.411771 6.932460\n3.411771 3.411771 -6.932460\nRb Sr\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Sr"
],
"chemical_system": "Rb-Sr",
"density": 1.769823553917926,
"density_atomic": 0.0123923274588187,
"volume": 322.7803665850919,
"volume_molar": 48.5957200534956,
"formula_full": "Rb3 Sr1",
"formula_reduced": "Rb3Sr",
"formula_anonymous": "AB3",
"energy": -4.03368301,
"energy_per_atom": -1.0084207525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.03368301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0753592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.903000Z",
"spacegroup": 139
},
{
"id": "mp-1034977",
"created_at": "2022-09-04T14:48:01.656016Z",
"structure_string": "Sr1 Mg14 Co1 O16\n1.0\n8.661348 0.000000 0.000000\n0.000000 8.661348 0.000000\n0.000000 0.000000 4.377578\nSr Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248820 0.500000 Mg\n0.000000 0.751180 0.500000 Mg\n0.500000 0.240218 0.500000 Mg\n0.500000 0.759782 0.500000 Mg\n0.248820 0.000000 0.500000 Mg\n0.240218 0.500000 0.500000 Mg\n0.751180 0.000000 0.500000 Mg\n0.759782 0.500000 0.500000 Mg\n0.243589 0.243589 0.000000 Mg\n0.243589 0.756411 0.000000 Mg\n0.756411 0.243589 0.000000 Mg\n0.756411 0.756411 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.248485 0.000000 0.000000 O\n0.228510 0.500000 0.000000 O\n0.751515 0.000000 0.000000 O\n0.771490 0.500000 0.000000 O\n0.249211 0.249211 0.500000 O\n0.249211 0.750789 0.500000 O\n0.750789 0.249211 0.500000 O\n0.750789 0.750789 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.248485 0.000000 O\n0.000000 0.751515 0.000000 O\n0.500000 0.228510 0.000000 O\n0.500000 0.771490 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Sr",
"density": 3.75598692228707,
"density_atomic": 0.0974417575501637,
"volume": 328.4013015008086,
"volume_molar": 6.1802464481408395,
"formula_full": "Sr1 Mg14 Co1 O16",
"formula_reduced": "SrMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -200.91311178,
"energy_per_atom": -6.278534743125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.28311178,
"band_gap": 3.3433,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.214000Z",
"spacegroup": 123
},
{
"id": "mp-1206925",
"created_at": "2022-09-04T14:48:01.664685Z",
"structure_string": "Ce1 Ga3 Cu1\n1.0\n3.643482 0.000000 0.000000\n0.000000 3.643482 0.000000\n-1.821741 -1.821741 7.677980\nCe Ga Cu\n1 3 1\ndirect\n0.185436 0.185436 0.370873 Ce\n0.353046 0.853046 0.706093 Ga\n0.853046 0.353046 0.706093 Ga\n0.995585 0.995585 0.991170 Ga\n0.570686 0.570686 0.141372 Cu\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Cu"
],
"chemical_system": "Ce-Cu-Ga",
"density": 6.725756900816654,
"density_atomic": 0.04905573320348567,
"volume": 101.92488570621799,
"volume_molar": 12.276120173395137,
"formula_full": "Ce1 Ga3 Cu1",
"formula_reduced": "CeGa3Cu",
"formula_anonymous": "ABC3",
"energy": -19.17053271,
"energy_per_atom": -3.834106542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.17053271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8088868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.646000Z",
"spacegroup": 107
},
{
"id": "mp-510",
"created_at": "2022-09-04T14:48:01.693907Z",
"structure_string": "Ta16 O32\n1.0\n-6.911324 6.911324 3.011815\n6.911324 -6.911324 3.011815\n6.911324 6.911324 -3.011815\nTa O\n16 32\ndirect\n0.783402 0.275852 0.757183 Ta\n0.525852 0.268669 0.992450 Ta\n0.276219 0.533402 0.007550 Ta\n0.518669 0.026219 0.242817 Ta\n0.466598 0.474148 0.742817 Ta\n0.724148 0.481331 0.507550 Ta\n0.973781 0.216598 0.492450 Ta\n0.731331 0.723781 0.257183 Ta\n0.214486 0.726420 0.741161 Ta\n0.976420 0.735259 0.011934 Ta\n0.723325 0.964486 0.988066 Ta\n0.985259 0.473325 0.258839 Ta\n0.035514 0.023580 0.758839 Ta\n0.273580 0.014741 0.488066 Ta\n0.526675 0.785514 0.511934 Ta\n0.264741 0.276675 0.241161 Ta\n0.393611 0.756862 0.887845 O\n0.006862 0.619018 0.863251 O\n0.755767 0.143611 0.136749 O\n0.869018 0.505767 0.112155 O\n0.856389 0.993138 0.612155 O\n0.243138 0.130982 0.636749 O\n0.494233 0.606389 0.363251 O\n0.380982 0.244233 0.387845 O\n0.898522 0.248982 0.899060 O\n0.498982 0.099922 0.850460 O\n0.249462 0.648522 0.149540 O\n0.349922 0.999462 0.100940 O\n0.351478 0.501018 0.600940 O\n0.751018 0.650078 0.649540 O\n0.000538 0.101478 0.350460 O\n0.900078 0.750538 0.399060 O\n0.627675 0.763810 0.110607 O\n0.013810 0.403203 0.636136 O\n0.767068 0.377675 0.363864 O\n0.653203 0.517068 0.889393 O\n0.622325 0.986190 0.389393 O\n0.236190 0.346797 0.863864 O\n0.482932 0.372325 0.136136 O\n0.596797 0.232932 0.610607 O\n0.091870 0.245545 0.099104 O\n0.495545 0.896441 0.653674 O\n0.242767 0.841870 0.346326 O\n0.146441 0.992767 0.900896 O\n0.158130 0.504455 0.400896 O\n0.754455 0.853559 0.846326 O\n0.007233 0.908130 0.153674 O\n0.103559 0.757233 0.599104 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 9.831712364160078,
"density_atomic": 0.08341236753153236,
"volume": 575.4542332329144,
"volume_molar": 7.219721653055167,
"formula_full": "Ta16 O32",
"formula_reduced": "TaO2",
"formula_anonymous": "AB2",
"energy": -494.82968327,
"energy_per_atom": -10.308951734791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.84568327,
"band_gap": 0.3475000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.120000Z",
"spacegroup": 88
},
{
"id": "mp-1101458",
"created_at": "2022-09-04T14:48:01.726347Z",
"structure_string": "Nd4 O8\n1.0\n5.404085 0.000000 0.000000\n0.000000 6.539292 0.000000\n0.000000 2.167082 6.182587\nNd O\n4 8\ndirect\n0.001699 0.251084 0.752225 Nd\n0.498301 0.251084 0.252225 Nd\n0.501699 0.748916 0.747775 Nd\n0.998301 0.748916 0.247775 Nd\n0.302181 0.089797 0.593889 O\n0.704815 0.411479 0.915295 O\n0.204815 0.588521 0.584705 O\n0.802181 0.910203 0.906111 O\n0.197819 0.089797 0.093889 O\n0.795185 0.411479 0.415295 O\n0.295185 0.588521 0.084705 O\n0.697819 0.910203 0.406111 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 5.3578728895479735,
"density_atomic": 0.05492348773870107,
"volume": 218.48576072026043,
"volume_molar": 10.964600042609062,
"formula_full": "Nd4 O8",
"formula_reduced": "NdO2",
"formula_anonymous": "AB2",
"energy": -92.8877122,
"energy_per_atom": -7.740642683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.3917122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.170000Z",
"spacegroup": 14
},
{
"id": "mp-1176146",
"created_at": "2022-09-04T14:48:01.672709Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.960247 0.000000 0.000000\n0.368695 9.747311 0.000000\n0.184188 2.166318 9.895620\nLi Mn Co O\n9 2 5 16\ndirect\n0.001990 0.752356 0.870229 Li\n0.508292 0.508778 0.501202 Li\n0.005306 0.249867 0.123606 Li\n0.488689 0.000872 0.742383 Li\n0.498346 0.498040 0.002504 Li\n0.994792 0.246600 0.623785 Li\n0.497114 0.999320 0.254169 Li\n0.003276 0.748478 0.384231 Li\n0.485896 0.744855 0.618147 Li\n0.010685 0.002079 0.998907 Mn\n0.997093 0.505023 0.745236 Mn\n0.990981 0.500654 0.251542 Co\n0.517321 0.253000 0.876629 Co\n0.998713 0.989391 0.505562 Co\n0.488986 0.749309 0.124314 Co\n0.502187 0.248391 0.376458 Co\n0.468002 0.873468 0.943854 O\n0.995668 0.613440 0.575355 O\n0.498890 0.371878 0.198276 O\n0.033525 0.141330 0.824754 O\n0.949275 0.624630 0.072006 O\n0.509390 0.382642 0.703320 O\n0.007344 0.119406 0.330965 O\n0.471322 0.885446 0.442708 O\n0.483639 0.606929 0.806421 O\n0.997149 0.374520 0.427647 O\n0.549512 0.127207 0.052867 O\n0.000047 0.892507 0.670975 O\n0.000165 0.365842 0.923840 O\n0.534976 0.126047 0.552796 O\n0.027754 0.871465 0.175884 O\n0.483675 0.626232 0.299433 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.204675578597048,
"density_atomic": 0.11207124486010303,
"volume": 285.53265416070957,
"volume_molar": 5.373493234163103,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.4451385,
"energy_per_atom": -6.513910578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.9271385,
"band_gap": 0.0180000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.124000Z",
"spacegroup": 1
}
]
}