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=-total_magnetization&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10230",
"results": [
{
"id": "mp-1186453",
"created_at": "2022-09-04T14:44:22.745249Z",
"structure_string": "Pm2 Ga1 Cu1\n1.0\n0.000000 3.631526 3.631526\n3.631526 0.000000 3.631526\n3.631526 3.631526 0.000000\nPm Ga Cu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Pm",
"density": 7.33783750886184,
"density_atomic": 0.041760195400697614,
"volume": 95.7849924220704,
"volume_molar": 14.420767676531032,
"formula_full": "Pm2 Ga1 Cu1",
"formula_reduced": "Pm2GaCu",
"formula_anonymous": "ABC2",
"energy": -18.04156823,
"energy_per_atom": -4.5103920575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.04156823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.282000Z",
"spacegroup": 225
},
{
"id": "mp-16848",
"created_at": "2022-09-04T14:45:35.256039Z",
"structure_string": "Tl12 P4 S16\n1.0\n9.110525 0.000000 0.000000\n0.000000 9.237421 0.000000\n0.000000 0.000000 11.144429\nTl P S\n12 4 16\ndirect\n0.399731 0.609843 0.750000 Tl\n0.899731 0.890157 0.750000 Tl\n0.100269 0.109843 0.250000 Tl\n0.600269 0.390157 0.250000 Tl\n0.433514 0.802573 0.444518 Tl\n0.933514 0.697427 0.055482 Tl\n0.066486 0.302573 0.555482 Tl\n0.566486 0.197427 0.944518 Tl\n0.566486 0.197427 0.555482 Tl\n0.066486 0.302573 0.944518 Tl\n0.933514 0.697427 0.444518 Tl\n0.433514 0.802573 0.055482 Tl\n0.278681 0.027459 0.750000 P\n0.778681 0.472541 0.750000 P\n0.221319 0.527459 0.250000 P\n0.721319 0.972541 0.250000 P\n0.303575 0.251678 0.750000 S\n0.803575 0.248322 0.750000 S\n0.196425 0.751678 0.250000 S\n0.696425 0.748322 0.250000 S\n0.485692 0.939476 0.750000 S\n0.985692 0.560524 0.750000 S\n0.014308 0.439476 0.250000 S\n0.514308 0.060524 0.250000 S\n0.835300 0.032151 0.098542 S\n0.335300 0.467849 0.401458 S\n0.664700 0.532151 0.901458 S\n0.164700 0.967849 0.598542 S\n0.164700 0.967849 0.901458 S\n0.664700 0.532151 0.598542 S\n0.335300 0.467849 0.098542 S\n0.835300 0.032151 0.401458 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"P",
"S"
],
"chemical_system": "P-S-Tl",
"density": 5.470036248785521,
"density_atomic": 0.03411913522725198,
"volume": 937.8901249068188,
"volume_molar": 17.65033234250889,
"formula_full": "Tl12 P4 S16",
"formula_reduced": "Tl3PS4",
"formula_anonymous": "AB3C4",
"energy": -137.8392366,
"energy_per_atom": -4.30747614375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.7912366,
"band_gap": 2.226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.353000Z",
"spacegroup": 62
},
{
"id": "mp-1201600",
"created_at": "2022-09-04T14:39:07.247366Z",
"structure_string": "In8 Bi4 Se16 I4\n1.0\n4.191467 0.000000 0.000000\n0.000000 14.182152 0.000000\n0.000000 0.000000 17.315120\nIn Bi Se I\n8 4 16 4\ndirect\n0.250000 0.241203 0.497024 In\n0.250000 0.741203 0.002976 In\n0.750000 0.758797 0.502976 In\n0.750000 0.258797 0.997024 In\n0.250000 0.390865 0.861934 In\n0.250000 0.890865 0.638066 In\n0.750000 0.609135 0.138066 In\n0.750000 0.109135 0.361934 In\n0.250000 0.540062 0.394428 Bi\n0.250000 0.040062 0.105572 Bi\n0.750000 0.459938 0.605572 Bi\n0.750000 0.959938 0.894428 Bi\n0.250000 0.104902 0.956788 Se\n0.250000 0.604902 0.543212 Se\n0.750000 0.895098 0.043212 Se\n0.750000 0.395098 0.456788 Se\n0.250000 0.220321 0.337353 Se\n0.250000 0.720321 0.162647 Se\n0.750000 0.779679 0.662647 Se\n0.750000 0.279679 0.837353 Se\n0.250000 0.324869 0.636122 Se\n0.250000 0.824869 0.863878 Se\n0.750000 0.675131 0.363878 Se\n0.750000 0.175131 0.136122 Se\n0.250000 0.882865 0.485661 Se\n0.250000 0.382865 0.014339 Se\n0.750000 0.117135 0.514339 Se\n0.750000 0.617135 0.985661 Se\n0.250000 0.055342 0.723132 I\n0.250000 0.555342 0.776868 I\n0.750000 0.944658 0.276868 I\n0.750000 0.444658 0.223132 I\n",
"nsites": 32,
"nelements": 4,
"elements": [
"In",
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-I-In-Se",
"density": 5.68760151533766,
"density_atomic": 0.031089682412598404,
"volume": 1029.2803758919297,
"volume_molar": 19.370222828521598,
"formula_full": "In8 Bi4 Se16 I4",
"formula_reduced": "In2BiSe4I",
"formula_anonymous": "ABC2D4",
"energy": -123.81553392,
"energy_per_atom": -3.869235435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.74753392,
"band_gap": 1.4904000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.420000Z",
"spacegroup": 62
},
{
"id": "mp-20106",
"created_at": "2022-09-04T14:42:22.279224Z",
"structure_string": "Li4 Nd2 Sb4\n1.0\n4.600993 0.000000 0.000000\n0.000000 4.600993 0.000000\n0.000000 0.000000 11.114695\nLi Nd Sb\n4 2 4\ndirect\n0.000000 0.500000 0.377504 Li\n0.500000 0.000000 0.622496 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.730069 Nd\n0.500000 0.000000 0.269931 Nd\n0.500000 0.000000 0.851327 Sb\n0.000000 0.500000 0.148673 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Sb"
],
"chemical_system": "Li-Nd-Sb",
"density": 5.669172633561294,
"density_atomic": 0.04250101533179165,
"volume": 235.28849656727587,
"volume_molar": 14.16940445536912,
"formula_full": "Li4 Nd2 Sb4",
"formula_reduced": "Li2NdSb2",
"formula_anonymous": "AB2C2",
"energy": -41.71903047,
"energy_per_atom": -4.171903047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.951030470000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.713000Z",
"spacegroup": 129
},
{
"id": "mp-1147522",
"created_at": "2022-09-04T14:42:09.336622Z",
"structure_string": "K4 Ca1 W3 O12\n1.0\n-4.103227 4.103227 4.103227\n4.103227 -4.103227 4.103227\n4.103227 4.103227 -4.103227\nK Ca W O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.250000 0.750000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.725878 0.725878 0.000000 O\n0.274122 0.000000 0.274122 O\n0.274122 0.274122 0.000000 O\n0.000000 0.274122 0.274122 O\n0.000000 0.725878 0.725878 O\n0.725878 0.000000 0.725878 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Ca",
"W",
"O"
],
"chemical_system": "Ca-K-O-W",
"density": 5.648497436720823,
"density_atomic": 0.0723757992863436,
"volume": 276.3354629200447,
"volume_molar": 8.320655273421348,
"formula_full": "K4 Ca1 W3 O12",
"formula_reduced": "K4Ca(WO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -151.64249924,
"energy_per_atom": -7.582124962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.08449924,
"band_gap": 2.4664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.412000Z",
"spacegroup": 229
},
{
"id": "mp-1205321",
"created_at": "2022-09-04T14:46:10.584327Z",
"structure_string": "Pt8 S8\n1.0\n6.499393 0.000000 0.000000\n0.000000 6.499393 0.000000\n0.000000 0.000000 6.662467\nPt S\n8 8\ndirect\n0.000000 0.000000 0.250000 Pt\n0.000000 0.000000 0.750000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.529297 0.256461 0.500000 Pt\n0.470703 0.743539 0.500000 Pt\n0.256461 0.470703 0.000000 Pt\n0.743539 0.529297 0.000000 Pt\n0.806759 0.307578 0.273258 S\n0.193241 0.692422 0.273258 S\n0.307578 0.193241 0.773258 S\n0.692422 0.806759 0.773258 S\n0.193241 0.692422 0.726742 S\n0.806759 0.307578 0.726742 S\n0.692422 0.806759 0.226742 S\n0.307578 0.193241 0.226742 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pt",
"S"
],
"chemical_system": "Pt-S",
"density": 10.721838125029,
"density_atomic": 0.05685115797751483,
"volume": 281.43665967768237,
"volume_molar": 10.592819872520122,
"formula_full": "Pt8 S8",
"formula_reduced": "PtS",
"formula_anonymous": "AB",
"energy": -91.52406957,
"energy_per_atom": -5.720254348125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.50006957,
"band_gap": 0.1882000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.779000Z",
"spacegroup": 84
},
{
"id": "mp-1185752",
"created_at": "2022-09-04T14:42:57.492774Z",
"structure_string": "Mg2 Cd1 Ir1\n1.0\n0.000000 3.265920 3.265920\n3.265920 0.000000 3.265920\n3.265920 3.265920 0.000000\nMg Cd Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Mg",
"density": 8.41918188607233,
"density_atomic": 0.05741341352797966,
"volume": 69.67013027453338,
"volume_molar": 10.489083282019436,
"formula_full": "Mg2 Cd1 Ir1",
"formula_reduced": "Mg2CdIr",
"formula_anonymous": "ABC2",
"energy": -13.92649494,
"energy_per_atom": -3.481623735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.92649494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.390000Z",
"spacegroup": 225
},
{
"id": "mp-1027339",
"created_at": "2022-09-04T14:42:29.638187Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n1.699562 -2.943728 0.000000\n1.699562 2.943728 0.000000\n0.000000 0.000000 40.008862\nTe Mo Se S\n4 4 2 2\ndirect\n0.000000 0.000000 0.327487 Te\n0.333333 0.666667 0.423687 Te\n0.333333 0.666667 0.517344 Te\n0.000000 0.000000 0.233688 Te\n0.000000 0.000000 0.093880 Mo\n0.000000 0.000000 0.470512 Mo\n0.333333 0.666667 0.280603 Mo\n0.333333 0.666667 0.657943 Mo\n0.000000 0.000000 0.699136 Se\n0.000000 0.000000 0.616745 Se\n0.333333 0.666667 0.056300 S\n0.333333 0.666667 0.131422 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te",
"density": 4.629926760998081,
"density_atomic": 0.029975080681438192,
"volume": 400.33253379801226,
"volume_molar": 20.090490577825726,
"formula_full": "Te4 Mo4 Se2 S2",
"formula_reduced": "Te2Mo2SeS",
"formula_anonymous": "ABC2D2",
"energy": -80.43922722,
"energy_per_atom": -6.7032689350000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.80122722,
"band_gap": 1.4237000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.259000Z",
"spacegroup": 156
},
{
"id": "mp-559177",
"created_at": "2022-09-04T14:40:32.281231Z",
"structure_string": "Mg14 Si16 O44 F4\n1.0\n5.366488 0.000000 0.000000\n0.000000 9.467724 0.000000\n0.000000 0.000000 18.087936\nMg Si O F\n14 16 44 4\ndirect\n0.000000 0.500000 0.588362 Mg\n0.500000 0.500000 0.678091 Mg\n0.500000 0.000000 0.741331 Mg\n0.000000 0.500000 0.241331 Mg\n0.500000 0.500000 0.321909 Mg\n0.500000 0.000000 0.258669 Mg\n0.000000 0.500000 0.758669 Mg\n0.000000 0.500000 0.411638 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.911638 Mg\n0.000000 0.000000 0.178091 Mg\n0.500000 0.000000 0.088362 Mg\n0.000000 0.000000 0.821909 Mg\n0.500000 0.500000 0.500000 Mg\n0.325915 0.785173 0.584348 Si\n0.671084 0.294001 0.829244 Si\n0.674085 0.214827 0.584348 Si\n0.674085 0.214827 0.415652 Si\n0.828916 0.794001 0.670756 Si\n0.825915 0.714827 0.915652 Si\n0.171084 0.205999 0.329244 Si\n0.171084 0.205999 0.670756 Si\n0.328916 0.705999 0.170756 Si\n0.325915 0.785173 0.415652 Si\n0.671084 0.294001 0.170756 Si\n0.328916 0.705999 0.829244 Si\n0.828916 0.794001 0.329244 Si\n0.174085 0.285173 0.084348 Si\n0.825915 0.714827 0.084348 Si\n0.174085 0.285173 0.915652 Si\n0.068571 0.844324 0.620887 O\n0.650526 0.156006 0.500000 O\n0.184623 0.120350 0.747625 O\n0.166933 0.112432 0.085652 O\n0.815377 0.879650 0.747625 O\n0.684623 0.379650 0.752375 O\n0.666933 0.387568 0.414348 O\n0.170075 0.379740 0.674230 O\n0.333067 0.612432 0.585652 O\n0.940192 0.349296 0.866866 O\n0.829925 0.620260 0.325770 O\n0.829925 0.620260 0.674230 O\n0.670075 0.120260 0.174230 O\n0.329925 0.879740 0.825770 O\n0.568571 0.655676 0.879113 O\n0.431429 0.344324 0.120887 O\n0.833067 0.887568 0.085652 O\n0.333067 0.612432 0.414348 O\n0.170075 0.379740 0.325770 O\n0.684623 0.379650 0.247625 O\n0.666933 0.387568 0.585652 O\n0.833067 0.887568 0.914348 O\n0.815377 0.879650 0.252375 O\n0.184623 0.120350 0.252375 O\n0.931429 0.155676 0.620887 O\n0.440192 0.150704 0.366866 O\n0.059808 0.650704 0.133134 O\n0.440192 0.150704 0.633134 O\n0.940192 0.349296 0.133134 O\n0.670075 0.120260 0.825770 O\n0.150526 0.343994 0.000000 O\n0.315377 0.620350 0.247625 O\n0.931429 0.155676 0.379113 O\n0.329925 0.879740 0.174230 O\n0.559808 0.849296 0.366866 O\n0.068571 0.844324 0.379113 O\n0.849474 0.656006 0.000000 O\n0.559808 0.849296 0.633134 O\n0.568571 0.655676 0.120887 O\n0.431429 0.344324 0.879113 O\n0.349474 0.843994 0.500000 O\n0.059808 0.650704 0.866866 O\n0.166933 0.112432 0.914348 O\n0.315377 0.620350 0.752375 O\n0.835291 0.602906 0.500000 F\n0.335291 0.897094 0.000000 F\n0.664709 0.102906 0.000000 F\n0.164709 0.397094 0.500000 F\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 2.8360557615456954,
"density_atomic": 0.08487305569178279,
"volume": 919.0195800568046,
"volume_molar": 7.095468297818161,
"formula_full": "Mg14 Si16 O44 F4",
"formula_reduced": "Mg7Si8(O11F)2",
"formula_anonymous": "A2B7C8D22",
"energy": -591.0951134000001,
"energy_per_atom": -7.57814247948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.0191134,
"band_gap": 4.883,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.401000Z",
"spacegroup": 58
},
{
"id": "mp-8874",
"created_at": "2022-09-04T14:42:46.263255Z",
"structure_string": "Li1 Si1 B1 O4\n1.0\n-2.225350 2.225350 3.448587\n2.225350 -2.225350 3.448587\n2.225350 2.225350 -3.448587\nLi Si B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 B\n0.144236 0.024950 0.425114 O\n0.599836 0.719122 0.574886 O\n0.975050 0.400164 0.119287 O\n0.280878 0.855764 0.880713 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Si",
"B",
"O"
],
"chemical_system": "B-Li-O-Si",
"density": 2.6698841511887004,
"density_atomic": 0.10247081965451377,
"volume": 68.31213045431764,
"volume_molar": 5.876932360162622,
"formula_full": "Li1 Si1 B1 O4",
"formula_reduced": "LiSiBO4",
"formula_anonymous": "ABCD4",
"energy": -54.61176961,
"energy_per_atom": -7.801681372857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.86376961,
"band_gap": 6.4308,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.622000Z",
"spacegroup": 82
},
{
"id": "mp-1215393",
"created_at": "2022-09-04T14:42:55.159121Z",
"structure_string": "Zr3 Te2\n1.0\n4.440015 -3.052758 0.000000\n4.440015 3.052758 0.000000\n2.341074 0.000000 4.853086\nZr Te\n3 2\ndirect\n0.000000 0.645514 0.354486 Zr\n0.645514 0.354486 0.000000 Zr\n0.354486 0.000000 0.645514 Zr\n0.159155 0.159155 0.159155 Te\n0.840845 0.840845 0.840845 Te\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 6.67536279565575,
"density_atomic": 0.038005391090281095,
"volume": 131.56028280626276,
"volume_molar": 15.845490829694445,
"formula_full": "Zr3 Te2",
"formula_reduced": "Zr3Te2",
"formula_anonymous": "A2B3",
"energy": -34.554331850000004,
"energy_per_atom": -6.910866370000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.71033185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.879000Z",
"spacegroup": 155
},
{
"id": "mp-7137",
"created_at": "2022-09-04T14:40:06.205500Z",
"structure_string": "Li4 Tb4 O8\n1.0\n3.413793 0.000000 0.000000\n0.000000 5.342850 0.000000\n0.000000 0.000000 11.309436\nLi Tb O\n4 4 8\ndirect\n0.250000 0.097312 0.566285 Li\n0.750000 0.902688 0.433715 Li\n0.750000 0.597312 0.933715 Li\n0.250000 0.402688 0.066285 Li\n0.250000 0.453704 0.359450 Tb\n0.750000 0.546296 0.640550 Tb\n0.750000 0.953704 0.140550 Tb\n0.250000 0.046296 0.859450 Tb\n0.250000 0.307362 0.705262 O\n0.750000 0.692638 0.294738 O\n0.750000 0.807362 0.794738 O\n0.250000 0.192638 0.205262 O\n0.250000 0.758194 0.026611 O\n0.750000 0.241806 0.973389 O\n0.750000 0.258194 0.473389 O\n0.250000 0.741806 0.526611 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Tb",
"O"
],
"chemical_system": "Li-O-Tb",
"density": 6.371288707088494,
"density_atomic": 0.07756554892045367,
"volume": 206.27714523632895,
"volume_molar": 7.763937526150853,
"formula_full": "Li4 Tb4 O8",
"formula_reduced": "LiTbO2",
"formula_anonymous": "ABC2",
"energy": -118.10398598,
"energy_per_atom": -7.38149912375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.60798598,
"band_gap": 4.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.221000Z",
"spacegroup": 62
}
]
}