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_gap_direct&page=12163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12161",
"results": [
{
"id": "mp-858582",
"created_at": "2022-09-04T14:42:14.523961Z",
"structure_string": "Li3 Cu3 P2 O8\n1.0\n6.242873 0.000000 0.000000\n-0.014191 5.405618 0.000000\n-0.006783 -0.028913 5.115608\nLi Cu P O\n3 3 2 8\ndirect\n0.506300 0.000073 0.154641 Li\n0.003986 0.751745 0.326883 Li\n0.506844 0.254033 0.674105 Li\n0.507120 0.739370 0.663998 Cu\n0.006094 0.500235 0.817352 Cu\n0.994543 0.250843 0.332044 Cu\n0.001266 0.000460 0.830857 P\n0.501908 0.500498 0.180510 P\n0.110740 0.987861 0.098846 O\n0.698263 0.011494 0.830882 O\n0.094142 0.799553 0.679223 O\n0.617823 0.708622 0.298999 O\n0.199071 0.512211 0.189572 O\n0.595527 0.487788 0.904710 O\n0.592638 0.293603 0.318142 O\n0.121143 0.201612 0.699236 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.8610318552913863,
"density_atomic": 0.09268146129882526,
"volume": 172.63430869321868,
"volume_molar": 6.497675668474091,
"formula_full": "Li3 Cu3 P2 O8",
"formula_reduced": "Li3Cu3(PO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -94.40824391,
"energy_per_atom": -5.900515244375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.91224391,
"band_gap": 0.3847000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.642000Z",
"spacegroup": 1
},
{
"id": "mp-1039468",
"created_at": "2022-09-04T14:42:03.934924Z",
"structure_string": "Ca6 Mg6\n1.0\n5.607296 0.000000 0.000000\n0.000000 3.911541 0.000000\n0.000000 0.000000 17.259339\nCa Mg\n6 6\ndirect\n0.000000 0.500000 0.187726 Ca\n0.500000 0.500000 0.363986 Ca\n0.500000 0.500000 0.046770 Ca\n0.000000 -0.000000 0.687726 Ca\n0.500000 0.000000 0.863986 Ca\n0.500000 -0.000000 0.546770 Ca\n-0.000000 0.500000 0.503200 Mg\n0.000000 0.000000 0.355033 Mg\n0.500000 0.000000 0.209951 Mg\n-0.000000 0.000000 1.003200 Mg\n0.000000 0.500000 0.855033 Mg\n0.500000 0.500000 0.709951 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6945173850722892,
"density_atomic": 0.031699741287914356,
"volume": 378.55198536194507,
"volume_molar": 18.99744450689244,
"formula_full": "Ca6 Mg6",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -22.22469152,
"energy_per_atom": -1.8520576266666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.22469152,
"band_gap": 0.0856999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.100000Z",
"spacegroup": 38
},
{
"id": "mp-20854",
"created_at": "2022-09-04T14:42:10.232597Z",
"structure_string": "Ni1 Pb1 F6\n1.0\n5.012750 -2.626391 0.000000\n5.012750 2.626391 0.000000\n3.636673 0.000000 4.335919\nNi Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Pb\n0.615908 0.896856 0.241809 F\n0.896856 0.241809 0.615908 F\n0.758191 0.384092 0.103144 F\n0.103144 0.758191 0.384092 F\n0.384092 0.103144 0.758191 F\n0.241809 0.615908 0.896856 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ni",
"Pb",
"F"
],
"chemical_system": "F-Ni-Pb",
"density": 5.525267512181205,
"density_atomic": 0.07007182096164206,
"volume": 114.16857575856736,
"volume_molar": 8.594240419835206,
"formula_full": "Ni1 Pb1 F6",
"formula_reduced": "NiPbF6",
"formula_anonymous": "ABC6",
"energy": -39.22931682,
"energy_per_atom": -4.9036646025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.91631682,
"band_gap": 2.2615,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.373000Z",
"spacegroup": 148
},
{
"id": "mp-3789",
"created_at": "2022-09-04T14:42:04.723305Z",
"structure_string": "Zn12 Si6 O24\n1.0\n5.152461 -7.075322 0.000000\n5.152461 7.075322 0.000000\n-4.563319 0.000000 7.468879\nZn Si O\n12 6 24\ndirect\n0.610184 0.439912 0.204660 Zn\n0.204660 0.610184 0.439912 Zn\n0.439912 0.204660 0.610184 Zn\n0.389816 0.560088 0.795340 Zn\n0.795340 0.389816 0.560088 Zn\n0.560088 0.795340 0.389816 Zn\n0.900868 0.124891 0.722088 Zn\n0.124891 0.722088 0.900868 Zn\n0.722088 0.900868 0.124891 Zn\n0.099132 0.875109 0.277912 Zn\n0.875109 0.277912 0.099132 Zn\n0.277912 0.099132 0.875109 Zn\n0.235203 0.459770 0.053452 Si\n0.459770 0.053452 0.235203 Si\n0.053452 0.235203 0.459770 Si\n0.764797 0.540230 0.946548 Si\n0.540230 0.946548 0.764797 Si\n0.946548 0.764797 0.540230 Si\n0.360170 0.353235 0.033953 O\n0.033953 0.360170 0.353235 O\n0.353235 0.033953 0.360170 O\n0.639830 0.646765 0.966047 O\n0.966047 0.639830 0.646765 O\n0.646765 0.966047 0.639830 O\n0.733557 0.687692 0.401048 O\n0.401048 0.733557 0.687692 O\n0.687692 0.401048 0.733557 O\n0.266443 0.312308 0.598952 O\n0.598952 0.266443 0.312308 O\n0.312308 0.598952 0.266443 O\n0.026011 0.972127 0.690765 O\n0.690765 0.026011 0.972127 O\n0.972127 0.690765 0.026011 O\n0.973989 0.027873 0.309235 O\n0.309235 0.973989 0.027873 O\n0.027873 0.309235 0.973989 O\n0.248897 0.572274 0.933630 O\n0.572274 0.933630 0.248897 O\n0.933630 0.248897 0.572274 O\n0.751103 0.427726 0.066370 O\n0.427726 0.066370 0.751103 O\n0.066370 0.751103 0.427726 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.078178375575449,
"density_atomic": 0.07712638009150015,
"volume": 544.560757942647,
"volume_molar": 7.808146515959306,
"formula_full": "Zn12 Si6 O24",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -269.19908004,
"energy_per_atom": -6.409501905714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.71108004,
"band_gap": 3.1773,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.344000Z",
"spacegroup": 148
},
{
"id": "mp-1189791",
"created_at": "2022-09-04T14:42:04.729722Z",
"structure_string": "Y8 Te12\n1.0\n0.000000 6.164065 13.161631\n4.368942 0.000000 13.161631\n4.368942 6.164065 0.000000\nY Te\n8 12\ndirect\n0.332841 0.332841 0.167159 Y\n0.167159 0.167159 0.332841 Y\n0.917159 0.917159 0.082841 Y\n0.082841 0.082841 0.917159 Y\n0.999947 0.999947 0.500053 Y\n0.500053 0.500053 0.999947 Y\n0.250053 0.250053 0.749947 Y\n0.749947 0.749947 0.250053 Y\n0.996978 0.503022 0.503022 Te\n0.503022 0.996978 0.996978 Te\n0.253022 0.746978 0.746978 Te\n0.746978 0.253022 0.253022 Te\n0.666009 0.168100 0.832775 Te\n0.832775 0.333116 0.666009 Te\n0.333116 0.832775 0.168100 Te\n0.168100 0.666009 0.333116 Te\n0.583991 0.081900 0.417225 Te\n0.417225 0.916884 0.583991 Te\n0.916884 0.417225 0.081900 Te\n0.081900 0.583991 0.916884 Te\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Y",
"Te"
],
"chemical_system": "Te-Y",
"density": 5.252765956442909,
"density_atomic": 0.028212839635675533,
"volume": 708.8970928934682,
"volume_molar": 21.34539038879631,
"formula_full": "Y8 Te12",
"formula_reduced": "Y2Te3",
"formula_anonymous": "A2B3",
"energy": -123.17042995,
"energy_per_atom": -6.1585214975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.10642995,
"band_gap": 0.5592999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.960000Z",
"spacegroup": 70
},
{
"id": "mp-1210836",
"created_at": "2022-09-04T14:42:04.719306Z",
"structure_string": "Mn2 Fe4 Ag4 P6 O24\n1.0\n6.411407 6.124004 0.000000\n-6.411407 6.124004 0.000000\n0.000000 2.697935 6.011435\nMn Fe Ag P O\n2 4 4 6 24\ndirect\n0.232586 0.767414 0.250000 Mn\n0.767414 0.232586 0.750000 Mn\n0.560149 0.883271 0.371459 Fe\n0.439851 0.116729 0.628541 Fe\n0.116729 0.439851 0.128541 Fe\n0.883271 0.560149 0.871459 Fe\n0.509833 0.490167 0.250000 Ag\n0.490167 0.509833 0.750000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.372503 0.153666 0.125349 P\n0.627497 0.846334 0.874651 P\n0.846334 0.627497 0.374651 P\n0.153666 0.372503 0.625349 P\n0.783838 0.216162 0.250000 P\n0.216162 0.783838 0.750000 P\n0.502049 0.829684 0.103844 O\n0.497951 0.170316 0.896156 O\n0.170316 0.497951 0.396156 O\n0.829684 0.502049 0.603844 O\n0.231932 0.025828 0.175287 O\n0.768068 0.974172 0.824713 O\n0.974172 0.768068 0.324713 O\n0.025828 0.231932 0.675287 O\n0.668419 0.239340 0.464334 O\n0.331581 0.760660 0.535666 O\n0.760660 0.331581 0.035666 O\n0.239340 0.668419 0.964334 O\n0.678828 0.679694 0.383986 O\n0.321172 0.320306 0.616014 O\n0.320306 0.321172 0.116014 O\n0.679694 0.678828 0.883986 O\n0.451194 0.100433 0.314177 O\n0.548806 0.899567 0.685823 O\n0.899567 0.548806 0.185823 O\n0.100433 0.451194 0.814177 O\n0.755607 0.044135 0.243719 O\n0.244393 0.955865 0.756281 O\n0.955865 0.244393 0.256281 O\n0.044135 0.755607 0.743719 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-Mn-O-P",
"density": 4.694499328468437,
"density_atomic": 0.08473503776950449,
"volume": 472.0597411994747,
"volume_molar": 7.10702552158102,
"formula_full": "Mn2 Fe4 Ag4 P6 O24",
"formula_reduced": "MnFe2Ag2(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -299.45441693000004,
"energy_per_atom": -7.486360423250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.60641693,
"band_gap": 0.2439999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9997041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.751000Z",
"spacegroup": 15
},
{
"id": "mp-1201472",
"created_at": "2022-09-04T14:42:05.700095Z",
"structure_string": "Cs12 Sb4 O16\n1.0\n6.964101 0.000000 0.000000\n0.000000 9.463035 0.000000\n0.000000 0.000000 13.153725\nCs Sb O\n12 4 16\ndirect\n0.702740 0.006881 0.144061 Cs\n0.797260 0.493119 0.644061 Cs\n0.297260 0.506881 0.855939 Cs\n0.202740 0.993119 0.355939 Cs\n0.297260 0.993119 0.855939 Cs\n0.202740 0.506881 0.355939 Cs\n0.702740 0.493119 0.144061 Cs\n0.797260 0.006881 0.644061 Cs\n0.155107 0.250000 0.081910 Cs\n0.344893 0.250000 0.581910 Cs\n0.844893 0.750000 0.918090 Cs\n0.655107 0.750000 0.418090 Cs\n0.278123 0.750000 0.114168 Sb\n0.221877 0.750000 0.614168 Sb\n0.721877 0.250000 0.885832 Sb\n0.778123 0.250000 0.385832 Sb\n0.432184 0.750000 0.235445 O\n0.067816 0.750000 0.735445 O\n0.567816 0.250000 0.764555 O\n0.932184 0.250000 0.264555 O\n0.449303 0.750000 0.999131 O\n0.050697 0.750000 0.499131 O\n0.550697 0.250000 0.000869 O\n0.949303 0.250000 0.500869 O\n0.123747 0.582476 0.112227 O\n0.376253 0.917524 0.612227 O\n0.876253 0.082476 0.887773 O\n0.623747 0.417524 0.387773 O\n0.876253 0.417524 0.887773 O\n0.623747 0.082476 0.387773 O\n0.123747 0.917524 0.112227 O\n0.376253 0.582476 0.612227 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"O"
],
"chemical_system": "Cs-O-Sb",
"density": 4.478473276206944,
"density_atomic": 0.036915241413945976,
"volume": 866.850622515797,
"volume_molar": 16.313426458386733,
"formula_full": "Cs12 Sb4 O16",
"formula_reduced": "Cs3SbO4",
"formula_anonymous": "AB3C4",
"energy": -167.1047477,
"energy_per_atom": -5.222023365625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.1127477,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.266000Z",
"spacegroup": 62
},
{
"id": "mp-1096874",
"created_at": "2022-09-04T14:42:10.551976Z",
"structure_string": "Co4 As8 O16\n1.0\n8.457110 0.000000 0.000000\n0.000000 8.457110 0.000000\n0.000000 0.000000 5.781908\nCo As O\n4 8 16\ndirect\n0.500000 0.000000 0.250000 Co\n0.000000 0.500000 0.750000 Co\n0.500000 0.000000 0.750000 Co\n0.000000 0.500000 0.250000 Co\n0.172617 0.188084 0.000000 As\n0.188084 0.827383 0.500000 As\n0.827383 0.811916 0.000000 As\n0.811916 0.172617 0.500000 As\n0.327383 0.688084 0.000000 As\n0.672617 0.311916 0.000000 As\n0.688084 0.672617 0.500000 As\n0.311916 0.327383 0.500000 As\n0.317309 0.182691 0.250000 O\n0.182691 0.682691 0.750000 O\n0.682691 0.817309 0.250000 O\n0.817309 0.317309 0.750000 O\n0.682691 0.817309 0.750000 O\n0.817309 0.317309 0.250000 O\n0.317309 0.182691 0.750000 O\n0.182691 0.682691 0.250000 O\n0.638261 0.106322 0.000000 O\n0.106322 0.361739 0.500000 O\n0.361739 0.893678 0.000000 O\n0.893678 0.638261 0.500000 O\n0.861739 0.606322 0.000000 O\n0.138261 0.393678 0.000000 O\n0.606322 0.138261 0.500000 O\n0.393678 0.861739 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 4.3812387212046575,
"density_atomic": 0.06770845367412066,
"volume": 413.5377265409634,
"volume_molar": 8.894222852857391,
"formula_full": "Co4 As8 O16",
"formula_reduced": "Co(AsO2)2",
"formula_anonymous": "AB2C4",
"energy": -187.69071107,
"energy_per_atom": -6.7032396810714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.14671107,
"band_gap": 1.4247,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9993751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.328000Z",
"spacegroup": 135
},
{
"id": "mp-1110969",
"created_at": "2022-09-04T14:42:10.583495Z",
"structure_string": "Cs2 Li1 Y1 F6\n1.0\n0.000000 4.480828 4.480828\n4.480828 0.000000 4.480828\n4.480828 4.480828 0.000000\nCs Li Y 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 Li\n0.000000 0.000000 0.000000 Y\n0.246724 0.246724 0.753276 F\n0.246724 0.753276 0.753276 F\n0.753276 0.753276 0.246724 F\n0.246724 0.753276 0.246724 F\n0.753276 0.246724 0.753276 F\n0.753276 0.246724 0.246724 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Y",
"F"
],
"chemical_system": "Cs-F-Li-Y",
"density": 4.38965222556127,
"density_atomic": 0.0555770106971748,
"volume": 179.93051217683322,
"volume_molar": 10.835668713477839,
"formula_full": "Cs2 Li1 Y1 F6",
"formula_reduced": "Cs2LiYF6",
"formula_anonymous": "ABC2D6",
"energy": -57.354088880000006,
"energy_per_atom": -5.735408888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.58208888,
"band_gap": 7.266299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.092000Z",
"spacegroup": 225
},
{
"id": "mp-697761",
"created_at": "2022-09-04T14:42:05.297453Z",
"structure_string": "Mn4 P4 O16\n1.0\n5.964852 0.000000 0.000000\n0.000000 5.294948 0.000000\n0.000000 5.219927 9.295454\nMn P O\n4 4 16\ndirect\n0.119892 0.808126 0.859478 Mn\n0.619892 0.191874 0.640522 Mn\n0.380108 0.808126 0.359478 Mn\n0.880108 0.191874 0.140522 Mn\n0.837256 0.377700 0.866519 P\n0.337256 0.622300 0.633481 P\n0.662744 0.377700 0.366519 P\n0.162744 0.622300 0.133481 P\n0.665005 0.232235 0.272374 O\n0.852905 0.714169 0.772787 O\n0.056776 0.289637 0.962285 O\n0.658122 0.269076 0.987731 O\n0.341878 0.730924 0.012269 O\n0.834995 0.232235 0.772374 O\n0.147095 0.285831 0.227213 O\n0.841878 0.269076 0.487731 O\n0.556776 0.710363 0.537715 O\n0.352905 0.285831 0.727213 O\n0.334995 0.767765 0.727626 O\n0.165005 0.767765 0.227626 O\n0.943224 0.710363 0.037715 O\n0.647095 0.714169 0.272787 O\n0.443224 0.289637 0.462285 O\n0.158122 0.730924 0.512269 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.39161070337369,
"density_atomic": 0.08174840048255541,
"volume": 293.5837258995844,
"volume_molar": 7.366677175885646,
"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -192.9475562,
"energy_per_atom": -8.039481508333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.2835562,
"band_gap": 0.7404999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0038833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.279000Z",
"spacegroup": 14
},
{
"id": "mp-827",
"created_at": "2022-09-04T14:42:11.374481Z",
"structure_string": "K2 N6\n1.0\n-3.113248 3.113248 3.642060\n3.113248 -3.113248 3.642060\n3.113248 3.113248 -3.642060\nK N\n2 6\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.134887 0.634887 0.769774 N\n0.865113 0.365113 0.230226 N\n0.634887 0.865113 0.500000 N\n0.365113 0.134887 0.500000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"N"
],
"chemical_system": "K-N",
"density": 1.907936630120088,
"density_atomic": 0.05665724645315428,
"volume": 141.19994353440055,
"volume_molar": 10.62907419085265,
"formula_full": "K2 N6",
"formula_reduced": "KN3",
"formula_anonymous": "AB3",
"energy": -55.58248788,
"energy_per_atom": -6.947810985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.41648788,
"band_gap": 4.1465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.682000Z",
"spacegroup": 140
},
{
"id": "mp-1101211",
"created_at": "2022-09-04T14:42:10.553703Z",
"structure_string": "Zr2 Cl8 O32\n1.0\n4.581897 7.664141 0.000000\n-4.581897 7.664141 0.000000\n0.000000 4.848385 12.535172\nZr Cl O\n2 8 32\ndirect\n0.368081 0.349479 0.094672 Zr\n0.349479 0.368081 0.594672 Zr\n0.726868 0.991592 0.861286 Cl\n0.991592 0.726868 0.361286 Cl\n0.548809 0.063095 0.254581 Cl\n0.063095 0.548809 0.754581 Cl\n0.008959 0.394553 0.175438 Cl\n0.394553 0.008959 0.675438 Cl\n0.392731 0.764545 0.041892 Cl\n0.764545 0.392731 0.541892 Cl\n0.830425 0.918157 0.943601 O\n0.918157 0.830425 0.443601 O\n0.605089 0.245755 0.862832 O\n0.245755 0.605089 0.362832 O\n0.466941 0.017936 0.363215 O\n0.017936 0.466941 0.863215 O\n0.008162 0.821239 0.251572 O\n0.821239 0.008162 0.751572 O\n0.959078 0.256866 0.231104 O\n0.256866 0.959078 0.731104 O\n0.590824 0.340818 0.562989 O\n0.340818 0.590824 0.062989 O\n0.346437 0.754799 0.533790 O\n0.754799 0.346437 0.033790 O\n0.350082 0.135718 0.569170 O\n0.135718 0.350082 0.069170 O\n0.405557 0.126727 0.730824 O\n0.126727 0.405557 0.230824 O\n0.064407 0.452393 0.675572 O\n0.452393 0.064407 0.175572 O\n0.263084 0.504795 0.727453 O\n0.504795 0.263084 0.227453 O\n0.202261 0.872650 0.522975 O\n0.872650 0.202261 0.022975 O\n0.276640 0.520231 0.461985 O\n0.520231 0.276640 0.961985 O\n0.913271 0.229987 0.529816 O\n0.229987 0.913271 0.029816 O\n0.749012 0.522374 0.443633 O\n0.522374 0.749012 0.943633 O\n0.558986 0.867988 0.654500 O\n0.867988 0.558986 0.154500 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Zr",
"density": 1.8447702952184974,
"density_atomic": 0.047706789290260516,
"volume": 880.3778377216097,
"volume_molar": 12.623236335104693,
"formula_full": "Zr2 Cl8 O32",
"formula_reduced": "Zr(ClO4)4",
"formula_anonymous": "AB4C16",
"energy": -207.32598252,
"energy_per_atom": -4.936332917142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.17398252,
"band_gap": 1.0238,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9983664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.898000Z",
"spacegroup": 9
}
]
}