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=10215",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10213",
"results": [
{
"id": "mp-989519",
"created_at": "2022-09-04T14:39:39.966071Z",
"structure_string": "Cs2 Rb1 N1 F6\n1.0\n0.000000 4.566125 4.566125\n4.566125 0.000000 4.566125\n4.566125 4.566125 0.000000\nCs Rb N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 N\n0.202711 0.797289 0.797289 F\n0.202711 0.797289 0.202711 F\n0.797289 0.202711 0.797289 F\n0.797289 0.797289 0.202711 F\n0.202711 0.202711 0.797289 F\n0.797289 0.202711 0.202711 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"N",
"F"
],
"chemical_system": "Cs-F-N-Rb",
"density": 4.179855174187877,
"density_atomic": 0.05252022951316805,
"volume": 190.40282368706644,
"volume_molar": 11.466326053449762,
"formula_full": "Cs2 Rb1 N1 F6",
"formula_reduced": "Cs2RbNF6",
"formula_anonymous": "ABC2D6",
"energy": -40.78839144,
"energy_per_atom": -4.078839144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.01639144,
"band_gap": 2.9581,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.256000Z",
"spacegroup": 225
},
{
"id": "mp-677510",
"created_at": "2022-09-04T14:39:39.653961Z",
"structure_string": "Li2 Mg2 S2 O8 F2\n1.0\n5.309106 0.000000 0.000000\n-1.290738 6.271404 0.000000\n-2.006812 -2.668554 6.139024\nLi Mg S O F\n2 2 2 8 2\ndirect\n0.252739 0.685385 0.837583 Li\n0.747261 0.314615 0.162417 Li\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.416881 0.545920 0.361285 S\n0.583119 0.454080 0.638715 S\n0.165381 0.595926 0.377011 O\n0.226895 0.823896 0.114339 O\n0.351294 0.262974 0.607351 O\n0.365457 0.334637 0.169064 O\n0.634543 0.665363 0.830936 O\n0.648706 0.737026 0.392649 O\n0.773105 0.176104 0.885661 O\n0.834619 0.404074 0.622989 O\n0.136521 0.926817 0.751850 F\n0.863479 0.073183 0.248150 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Mg",
"S",
"O",
"F"
],
"chemical_system": "F-Li-Mg-O-S",
"density": 2.377161574943585,
"density_atomic": 0.07827705471597397,
"volume": 204.40217197818106,
"volume_molar": 7.693366570639588,
"formula_full": "Li2 Mg2 S2 O8 F2",
"formula_reduced": "LiMgSO4F",
"formula_anonymous": "ABCDE4",
"energy": -91.23703604,
"energy_per_atom": -5.7023147525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.81703604,
"band_gap": 0.6513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0231996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.791000Z",
"spacegroup": 2
},
{
"id": "mp-1176058",
"created_at": "2022-09-04T14:39:39.669435Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.836350 -0.127605 1.836388\n2.074209 9.906013 -2.307261\n-0.222621 -0.135473 5.878972\nLi Mn Co O\n9 2 5 16\ndirect\n0.501330 0.122502 0.936914 Li\n0.504010 0.378139 0.318193 Li\n0.503403 0.630610 0.685388 Li\n0.506061 0.865476 0.054739 Li\n0.501187 0.122701 0.438511 Li\n0.500138 0.382082 0.813054 Li\n0.493297 0.625935 0.197602 Li\n0.489743 0.866747 0.553334 Li\n0.002403 0.748315 0.626502 Li\n0.994569 0.998250 0.996495 Mn\n0.003536 0.250572 0.871598 Mn\n0.999118 0.251693 0.374839 Co\n0.004739 0.510389 0.748199 Co\n0.994217 0.749521 0.128457 Co\n0.998706 0.996595 0.499460 Co\n0.003294 0.504781 0.255626 Co\n0.235972 0.069907 0.746075 O\n0.208292 0.312449 0.093715 O\n0.247984 0.552632 0.471406 O\n0.228888 0.825675 0.868428 O\n0.199794 0.068250 0.224922 O\n0.243095 0.305782 0.606207 O\n0.230170 0.562276 0.983618 O\n0.217819 0.827154 0.350952 O\n0.766283 0.182920 0.133680 O\n0.785897 0.431001 0.511669 O\n0.761138 0.680252 0.914862 O\n0.753848 0.941639 0.261952 O\n0.794805 0.185700 0.651934 O\n0.773417 0.423106 0.007743 O\n0.768190 0.679354 0.389557 O\n0.784656 0.947592 0.784367 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.210053959058249,
"density_atomic": 0.11221459998521334,
"volume": 285.1678837175972,
"volume_molar": 5.366628549933383,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.26722056,
"energy_per_atom": -6.5083506425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.74922056,
"band_gap": 0.6199999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.939000Z",
"spacegroup": 1
},
{
"id": "mp-1226902",
"created_at": "2022-09-04T14:39:39.758196Z",
"structure_string": "Ce3 Si3 Pt1\n1.0\n-4.094732 0.000000 0.000000\n0.000000 -4.186401 0.000000\n-2.047366 -2.093201 9.135068\nCe Si Pt\n3 3 1\ndirect\n0.000520 0.000520 0.998961 Ce\n0.685081 0.185081 0.629838 Ce\n0.314704 0.814704 0.370593 Ce\n0.859318 0.359318 0.281365 Si\n0.140181 0.640181 0.719637 Si\n0.565366 0.565366 0.869268 Si\n0.434831 0.434831 0.130339 Pt\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pt"
],
"chemical_system": "Ce-Pt-Si",
"density": 7.419518823024436,
"density_atomic": 0.04470127880823327,
"volume": 156.5950725935543,
"volume_molar": 13.471965278297178,
"formula_full": "Ce3 Si3 Pt1",
"formula_reduced": "Ce3Si3Pt",
"formula_anonymous": "AB3C3",
"energy": -45.77455434,
"energy_per_atom": -6.539222048571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.98755434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9327314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.635000Z",
"spacegroup": 44
},
{
"id": "mp-1222500",
"created_at": "2022-09-04T14:39:39.803400Z",
"structure_string": "Li3 Sn11 Pd4\n1.0\n4.696893 -4.769428 0.000000\n4.696893 4.769428 0.000000\n0.000000 0.000000 8.723742\nLi Sn Pd\n3 11 4\ndirect\n0.499134 0.999840 0.500000 Li\n0.999840 0.499134 0.500000 Li\n0.330382 0.330382 0.000000 Li\n0.161557 0.161557 0.682826 Sn\n0.841644 0.841644 0.677379 Sn\n0.655744 0.341495 0.678915 Sn\n0.341495 0.655744 0.678915 Sn\n0.841644 0.841644 0.322621 Sn\n0.161557 0.161557 0.317174 Sn\n0.341495 0.655744 0.321085 Sn\n0.655744 0.341495 0.321085 Sn\n0.666212 0.666212 0.000000 Sn\n0.833663 0.168622 0.000000 Sn\n0.168622 0.833663 0.000000 Sn\n0.501540 0.999093 0.816538 Pd\n0.999093 0.501540 0.816538 Pd\n0.501540 0.999093 0.183462 Pd\n0.999093 0.501540 0.183462 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Pd"
],
"chemical_system": "Li-Pd-Sn",
"density": 7.444765249549951,
"density_atomic": 0.046053509671041444,
"volume": 390.84969047035395,
"volume_molar": 13.076399177860566,
"formula_full": "Li3 Sn11 Pd4",
"formula_reduced": "Li3Sn11Pd4",
"formula_anonymous": "A3B4C11",
"energy": -77.15453968999998,
"energy_per_atom": -4.28636331611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.15453968999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.165000Z",
"spacegroup": 38
},
{
"id": "mp-867869",
"created_at": "2022-09-04T14:39:39.918318Z",
"structure_string": "Sm2 Ag1 Ru1\n1.0\n0.000000 3.584358 3.584358\n3.584358 0.000000 3.584358\n3.584358 3.584358 0.000000\nSm Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"Ru"
],
"chemical_system": "Ag-Ru-Sm",
"density": 9.188909588920186,
"density_atomic": 0.043430602701586545,
"volume": 92.10095534441841,
"volume_molar": 13.866122930364048,
"formula_full": "Sm2 Ag1 Ru1",
"formula_reduced": "Sm2AgRu",
"formula_anonymous": "ABC2",
"energy": -22.59105328,
"energy_per_atom": -5.64776332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.59105328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.191000Z",
"spacegroup": 225
},
{
"id": "mp-1223334",
"created_at": "2022-09-04T14:39:39.940583Z",
"structure_string": "K1 Te1 O5\n1.0\n3.953357 0.000000 0.000000\n0.000000 5.124641 0.000000\n0.000000 1.620490 6.070291\nK Te O\n1 1 5\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Te\n0.500000 0.655318 0.203709 O\n0.500000 0.344682 0.796291 O\n0.500000 0.892880 0.591915 O\n0.500000 0.107120 0.408085 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Te",
"O"
],
"chemical_system": "K-O-Te",
"density": 3.3309719911814355,
"density_atomic": 0.05691923414759411,
"volume": 122.9812752197032,
"volume_molar": 10.580150717390753,
"formula_full": "K1 Te1 O5",
"formula_reduced": "KTeO5",
"formula_anonymous": "ABC5",
"energy": -35.06568088,
"energy_per_atom": -5.009382982857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.26068088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.965000Z",
"spacegroup": 10
},
{
"id": "mp-1094667",
"created_at": "2022-09-04T14:39:39.942835Z",
"structure_string": "Mg3 Ga3\n1.0\n1.610163 5.537784 0.000000\n-1.610163 5.537784 0.000000\n0.000000 2.340172 6.752163\nMg Ga\n3 3\ndirect\n0.998727 0.998727 0.014672 Mg\n0.667422 0.667422 0.648132 Mg\n0.278857 0.278857 0.946477 Mg\n0.605884 0.605884 0.282872 Ga\n0.334240 0.334240 0.334318 Ga\n0.948203 0.948203 0.606862 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.8899926652477523,
"density_atomic": 0.04982788827495018,
"volume": 120.41449492886419,
"volume_molar": 12.085883966765438,
"formula_full": "Mg3 Ga3",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
"energy": -14.253289799999996,
"energy_per_atom": -2.3755482999999993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.253289799999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.161000Z",
"spacegroup": 8
},
{
"id": "mp-1228464",
"created_at": "2022-09-04T14:39:39.667410Z",
"structure_string": "Ba10 As4 S4 O24\n1.0\n7.849539 0.000000 0.000000\n0.000000 10.701013 0.000000\n0.000000 5.338727 9.279347\nBa As S O\n10 4 4 24\ndirect\n0.000000 0.006376 0.228795 Ba\n0.000000 0.233106 0.769693 Ba\n0.000000 0.755480 0.015503 Ba\n0.500000 0.989181 0.771715 Ba\n0.500000 0.771985 0.236111 Ba\n0.500000 0.234600 0.998990 Ba\n0.750379 0.333404 0.325817 Ba\n0.250604 0.662722 0.666204 Ba\n0.749396 0.662722 0.666204 Ba\n0.249621 0.333404 0.325817 Ba\n0.000000 0.618795 0.415498 As\n0.000000 0.416995 0.963677 As\n0.500000 0.033789 0.382740 As\n0.500000 0.585611 0.034458 As\n0.749854 0.001865 0.992233 S\n0.250146 0.001865 0.992233 S\n0.000000 0.964054 0.620665 S\n0.500000 0.379044 0.583541 S\n0.155492 0.918564 0.713168 O\n0.177277 0.728591 0.365425 O\n0.178032 0.365153 0.906393 O\n0.678057 0.091416 0.273791 O\n0.655355 0.286161 0.631128 O\n0.677439 0.635046 0.094210 O\n0.321943 0.091416 0.273791 O\n0.344645 0.286161 0.631128 O\n0.322561 0.635046 0.094210 O\n0.844508 0.918564 0.713168 O\n0.822723 0.728591 0.365425 O\n0.821968 0.365153 0.906393 O\n0.000000 0.124505 0.523483 O\n0.000000 0.505551 0.343832 O\n0.000000 0.341868 0.148770 O\n0.500000 0.848903 0.494171 O\n0.500000 0.476731 0.646482 O\n0.500000 0.660710 0.849031 O\n0.000000 0.523094 0.602265 O\n0.000000 0.604000 0.873183 O\n0.000000 0.889337 0.533280 O\n0.500000 0.466670 0.422051 O\n0.500000 0.398842 0.126143 O\n0.500000 0.124929 0.479185 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"As",
"S",
"O"
],
"chemical_system": "As-Ba-O-S",
"density": 4.655370263304523,
"density_atomic": 0.05388437275178737,
"volume": 779.4467645279742,
"volume_molar": 11.176043168842943,
"formula_full": "Ba10 As4 S4 O24",
"formula_reduced": "Ba5As2(SO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -283.92411618,
"energy_per_atom": -6.760098004285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.43611618,
"band_gap": 2.4145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.137000Z",
"spacegroup": 6
},
{
"id": "mp-1233364",
"created_at": "2022-09-04T14:39:39.718031Z",
"structure_string": "Rb2 Pr2 Mg1 W4 O16\n1.0\n4.351573 5.618224 -3.560418\n4.351573 -5.618224 -3.560418\n0.097815 0.000000 -7.662221\nRb Pr Mg W O\n2 2 1 4 16\ndirect\n0.880606 0.119394 0.750000 Rb\n0.196443 0.803557 0.250000 Rb\n0.219460 0.780540 0.750000 Pr\n0.759678 0.240322 0.250000 Pr\n0.620958 0.379042 0.750000 Mg\n0.279107 0.322244 0.706151 W\n0.690231 0.701933 0.292772 W\n0.677756 0.720893 0.793849 W\n0.298067 0.309769 0.207227 W\n0.348252 0.246762 0.957970 O\n0.615942 0.743055 0.075089 O\n0.753238 0.651748 0.542030 O\n0.256945 0.384058 0.424910 O\n0.617483 0.951098 0.637141 O\n0.348677 0.077345 0.367756 O\n0.048902 0.382517 0.862859 O\n0.922655 0.651323 0.132244 O\n0.408230 0.632042 0.531453 O\n0.593818 0.379269 0.497047 O\n0.367958 0.591770 0.968547 O\n0.620731 0.406182 0.002953 O\n0.223535 0.057462 0.795548 O\n0.754733 0.962609 0.198087 O\n0.942538 0.776465 0.704452 O\n0.037391 0.245267 0.301913 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Pr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Pr-Rb-W",
"density": 6.5769626283445435,
"density_atomic": 0.06743262190927314,
"volume": 370.7404412308944,
"volume_molar": 8.930604490067815,
"formula_full": "Rb2 Pr2 Mg1 W4 O16",
"formula_reduced": "Rb2Pr2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.03818705,
"energy_per_atom": -8.321527482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.29418705,
"band_gap": 2.0535,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9993494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.889000Z",
"spacegroup": 5
},
{
"id": "mp-764345",
"created_at": "2022-09-04T14:39:39.724697Z",
"structure_string": "Cr4 P4 O16\n1.0\n0.000002 -0.000053 4.739085\n8.726669 0.000016 0.000003\n0.000012 6.426333 -0.000072\nCr P O\n4 4 16\ndirect\n0.000123 0.999844 0.500332 Cr\n0.500227 0.500171 0.999924 Cr\n0.999618 0.000173 0.000021 Cr\n0.500116 0.500191 0.499823 Cr\n0.476086 0.176669 0.250003 P\n0.976124 0.323325 0.749973 P\n0.023926 0.676688 0.249981 P\n0.523886 0.823305 0.750014 P\n0.944464 0.141649 0.750007 O\n0.444489 0.358323 0.249985 O\n0.555532 0.641683 0.749988 O\n0.055510 0.858290 0.250009 O\n0.792189 0.117308 0.250001 O\n0.292191 0.382644 0.750002 O\n0.707829 0.617324 0.249984 O\n0.207828 0.882630 0.749985 O\n0.335595 0.124001 0.049315 O\n0.335592 0.124001 0.450677 O\n0.835598 0.375951 0.549329 O\n0.835604 0.375939 0.950668 O\n0.164385 0.624017 0.049331 O\n0.164356 0.624024 0.450661 O\n0.664376 0.875923 0.549341 O\n0.664355 0.875927 0.950648 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.673026445502422,
"density_atomic": 0.09030358955642334,
"volume": 265.77016614610164,
"volume_molar": 6.668772293085046,
"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -201.2159143,
"energy_per_atom": -8.383996429166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.2279143,
"band_gap": 1.8272000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.264000Z",
"spacegroup": 62
},
{
"id": "mp-779070",
"created_at": "2022-09-04T14:39:39.739367Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n4.996800 0.019858 -0.000033\n-0.281922 -13.440302 -0.000061\n0.000054 -0.000038 -8.279716\nLi Ni P O\n8 4 8 28\ndirect\n0.344264 0.174739 0.145199 Li\n0.844267 0.674732 0.145273 Li\n0.155690 0.325268 0.645174 Li\n0.655695 0.825254 0.645247 Li\n0.699345 0.041905 0.320187 Li\n0.199287 0.541890 0.320184 Li\n0.800558 0.458097 0.820169 Li\n0.300696 0.958093 0.820195 Li\n0.842739 0.639583 0.504193 Ni\n0.657407 0.860345 0.004139 Ni\n0.343037 0.139539 0.504000 Ni\n0.156704 0.360484 0.003910 Ni\n0.630394 0.241403 0.814768 P\n0.130542 0.741391 0.814768 P\n0.869590 0.258601 0.314728 P\n0.369523 0.758606 0.314748 P\n0.671490 0.456538 0.208135 P\n0.171606 0.956534 0.208039 P\n0.828448 0.043452 0.708127 P\n0.328391 0.543474 0.708052 P\n0.130045 0.057750 0.680728 O\n0.630042 0.557768 0.680676 O\n0.369921 0.442256 0.180714 O\n0.869958 0.942230 0.180668 O\n0.232556 0.054173 0.298865 O\n0.732511 0.554190 0.298894 O\n0.267481 0.445823 0.798836 O\n0.767532 0.945799 0.798875 O\n0.452868 0.257292 0.962363 O\n0.952952 0.757249 0.962362 O\n0.047093 0.242718 0.462354 O\n0.547053 0.742723 0.462345 O\n0.477386 0.248029 0.655750 O\n0.977488 0.748062 0.655774 O\n0.022783 0.252063 0.155725 O\n0.522724 0.751967 0.155740 O\n0.620097 0.189153 0.312308 O\n0.120114 0.689138 0.312337 O\n0.879902 0.310845 0.812314 O\n0.379970 0.810839 0.812343 O\n0.661575 0.047827 0.553381 O\n0.161605 0.547785 0.553253 O\n0.838340 0.452196 0.053371 O\n0.338375 0.952200 0.053241 O\n0.730640 0.127987 0.833555 O\n0.230592 0.627976 0.833548 O\n0.769315 0.372008 0.333573 O\n0.269415 0.872026 0.333548 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9449557262115453,
"density_atomic": 0.08632985422077438,
"volume": 556.0069622873208,
"volume_molar": 6.9757337300713695,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -340.63095356,
"energy_per_atom": -7.0964781991666674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.23095356,
"band_gap": 4.312200000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.726000Z",
"spacegroup": 4
}
]
}