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=formula_anonymous&page=10239",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10237",
"results": [
{
"id": "mp-1016932",
"created_at": "2022-09-04T14:47:10.692888Z",
"structure_string": "Mn1 Zn1 O3\n1.0\n3.738769 0.000000 0.000000\n0.000000 3.738769 0.000000\n0.000000 0.000000 3.738769\nMn Zn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.348894748303294,
"density_atomic": 0.09567183526876244,
"volume": 52.26198479368501,
"volume_molar": 6.294580576491013,
"formula_full": "Mn1 Zn1 O3",
"formula_reduced": "MnZnO3",
"formula_anonymous": "ABC3",
"energy": -31.55699765,
"energy_per_atom": -6.31139953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.82799765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1400626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.189000Z",
"spacegroup": 221
},
{
"id": "mp-1331908",
"created_at": "2022-09-04T14:47:01.267930Z",
"structure_string": "Ca20 Sn20 S60\n1.0\n14.572635 0.000000 0.000000\n0.000000 14.572635 0.000000\n0.000000 0.000000 13.172062\nCa Sn S\n20 20 60\ndirect\n0.267199 0.753787 0.446046 Ca\n0.732801 0.246213 0.946046 Ca\n0.246213 0.267199 0.196046 Ca\n0.753787 0.732801 0.696046 Ca\n0.287192 0.269748 0.708540 Ca\n0.712808 0.730252 0.208540 Ca\n0.730252 0.287192 0.458540 Ca\n0.269748 0.712808 0.958540 Ca\n0.556403 0.836891 0.488599 Ca\n0.443597 0.163109 0.988599 Ca\n0.163109 0.556403 0.238599 Ca\n0.836891 0.443597 0.738599 Ca\n0.340688 0.966164 0.694799 Ca\n0.659312 0.033836 0.194799 Ca\n0.033836 0.340688 0.444799 Ca\n0.966164 0.659312 0.944799 Ca\n0.122851 0.537942 0.702971 Ca\n0.877149 0.462058 0.202971 Ca\n0.462058 0.122851 0.452971 Ca\n0.537942 0.877149 0.952971 Ca\n0.436213 0.730018 0.755757 Sn\n0.563787 0.269982 0.255757 Sn\n0.269982 0.436213 0.505757 Sn\n0.730018 0.563787 0.005757 Sn\n0.092869 0.804574 0.226302 Sn\n0.907131 0.195426 0.726302 Sn\n0.195426 0.092869 0.976302 Sn\n0.804574 0.907131 0.476302 Sn\n0.936874 0.629312 0.451576 Sn\n0.063126 0.370688 0.951576 Sn\n0.370688 0.936874 0.201576 Sn\n0.629312 0.063126 0.701576 Sn\n0.073066 0.875346 0.812088 Sn\n0.926934 0.124654 0.312088 Sn\n0.124654 0.073066 0.562088 Sn\n0.875346 0.926934 0.062088 Sn\n0.438639 0.642640 0.193863 Sn\n0.561361 0.357360 0.693863 Sn\n0.357360 0.438639 0.943863 Sn\n0.642640 0.561361 0.443863 Sn\n0.004329 0.506799 0.348862 S\n0.995671 0.493201 0.848862 S\n0.493201 0.004329 0.098862 S\n0.506799 0.995671 0.598862 S\n0.943356 0.569281 0.620960 S\n0.056644 0.430719 0.120960 S\n0.430719 0.943356 0.370960 S\n0.569281 0.056644 0.870960 S\n0.114588 0.698320 0.091421 S\n0.885412 0.301680 0.591421 S\n0.301680 0.114588 0.841421 S\n0.698320 0.885412 0.341421 S\n0.083738 0.719717 0.385536 S\n0.916262 0.280283 0.885536 S\n0.280283 0.083738 0.135536 S\n0.719717 0.916262 0.635536 S\n0.941406 0.875611 0.224240 S\n0.058594 0.124389 0.724240 S\n0.124389 0.941406 0.974240 S\n0.875611 0.058594 0.474240 S\n0.243691 0.591112 0.555914 S\n0.756309 0.408888 0.055914 S\n0.408888 0.243691 0.305914 S\n0.591112 0.756309 0.805914 S\n0.362074 0.851290 0.859752 S\n0.637926 0.148710 0.359752 S\n0.148710 0.362074 0.609752 S\n0.851290 0.637926 0.109752 S\n0.388972 0.797362 0.595057 S\n0.611028 0.202638 0.095057 S\n0.202638 0.388972 0.345057 S\n0.797362 0.611028 0.845057 S\n0.354462 0.590187 0.809612 S\n0.645538 0.409813 0.309612 S\n0.409813 0.354462 0.559612 S\n0.590187 0.645538 0.059612 S\n0.116796 0.716825 0.815614 S\n0.883204 0.283175 0.315614 S\n0.283175 0.116796 0.565614 S\n0.716825 0.883204 0.065614 S\n0.893171 0.780918 0.544568 S\n0.106829 0.219082 0.044568 S\n0.219082 0.893171 0.294568 S\n0.780918 0.106829 0.794568 S\n0.140912 0.911615 0.636384 S\n0.859088 0.088385 0.136384 S\n0.088385 0.140912 0.386384 S\n0.911615 0.859088 0.886384 S\n0.403914 0.788947 0.104634 S\n0.596086 0.211053 0.604634 S\n0.211053 0.403914 0.854634 S\n0.788947 0.596086 0.354634 S\n0.557767 0.675964 0.327767 S\n0.442233 0.324036 0.827767 S\n0.324036 0.557767 0.077767 S\n0.675964 0.442233 0.577767 S\n0.326040 0.615963 0.324718 S\n0.673960 0.384037 0.824718 S\n0.384037 0.326040 0.074718 S\n0.615963 0.673960 0.574718 S\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.0273342811543653,
"density_atomic": 0.03574950717299831,
"volume": 2797.241358211792,
"volume_molar": 16.845381198844994,
"formula_full": "Ca20 Sn20 S60",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -490.96085689000006,
"energy_per_atom": -4.9096085689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.78085689000005,
"band_gap": 0.2654000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.524000Z",
"spacegroup": 78
},
{
"id": "mp-1080828",
"created_at": "2022-09-04T14:47:07.545637Z",
"structure_string": "K2 Cu2 F6\n1.0\n5.832942 0.000000 0.000000\n0.000000 5.832942 0.000000\n0.000000 0.000000 4.008240\nK Cu F\n2 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.733671 0.233671 0.000000 F\n0.266329 0.766329 0.000000 F\n0.233671 0.266329 0.000000 F\n0.766329 0.733671 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Cu",
"F"
],
"chemical_system": "Cu-F-K",
"density": 3.8876794086247357,
"density_atomic": 0.07332819016810127,
"volume": 136.373200771429,
"volume_molar": 8.21258610937286,
"formula_full": "K2 Cu2 F6",
"formula_reduced": "KCuF3",
"formula_anonymous": "ABC3",
"energy": -45.47111701,
"energy_per_atom": -4.547111701,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.69911701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5510055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.637000Z",
"spacegroup": 127
},
{
"id": "mp-510624",
"created_at": "2022-09-04T14:47:10.130451Z",
"structure_string": "Sr1 Fe1 O3\n1.0\n3.913187 0.000000 0.000000\n0.000000 3.913187 0.000000\n0.000000 0.000000 3.913187\nSr Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.305698953453972,
"density_atomic": 0.08344074981230422,
"volume": 59.922759697716636,
"volume_molar": 7.217265872546092,
"formula_full": "Sr1 Fe1 O3",
"formula_reduced": "SrFeO3",
"formula_anonymous": "ABC3",
"energy": -36.1212468,
"energy_per_atom": -7.22424936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.8042468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1884668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.485000Z",
"spacegroup": 221
},
{
"id": "mp-1070321",
"created_at": "2022-09-04T14:47:11.000303Z",
"structure_string": "Nd1 Si3 Rh1\n1.0\n-2.121077 2.121077 4.949477\n2.121077 -2.121077 4.949477\n2.121077 2.121077 -4.949477\nNd Si Rh\n1 3 1\ndirect\n0.999471 0.999471 0.000000 Nd\n0.414170 0.414170 0.000000 Si\n0.262572 0.762572 0.500000 Si\n0.762572 0.262572 0.500000 Si\n0.655216 0.655216 0.000000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Rh"
],
"chemical_system": "Nd-Rh-Si",
"density": 6.178380801021937,
"density_atomic": 0.056135530750222734,
"volume": 89.07014743029148,
"volume_molar": 10.727859306783353,
"formula_full": "Nd1 Si3 Rh1",
"formula_reduced": "NdSi3Rh",
"formula_anonymous": "ABC3",
"energy": -32.3942794,
"energy_per_atom": -6.47885588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.3942794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.887000Z",
"spacegroup": 107
},
{
"id": "mp-18954",
"created_at": "2022-09-04T14:47:10.997911Z",
"structure_string": "Sc6 Mn6 O18\n1.0\n2.970237 -5.144601 0.000000\n2.970237 5.144601 0.000000\n0.000000 0.000000 11.293467\nSc Mn O\n6 6 18\ndirect\n0.000000 0.000000 0.274204 Sc\n0.000000 0.000000 0.774204 Sc\n0.333333 0.666667 0.230055 Sc\n0.666667 0.333333 0.730055 Sc\n0.333333 0.666667 0.730055 Sc\n0.666667 0.333333 0.230055 Sc\n0.332916 0.000000 0.000047 Mn\n0.332916 0.332916 0.500047 Mn\n0.000000 0.667084 0.500047 Mn\n0.000000 0.332916 0.000047 Mn\n0.667084 0.667084 0.000047 Mn\n0.667084 0.000000 0.500047 Mn\n0.666667 0.333333 0.028037 O\n0.333333 0.666667 0.528037 O\n0.666667 0.333333 0.528037 O\n0.333333 0.666667 0.028037 O\n0.000000 0.000000 0.966597 O\n0.000000 0.000000 0.466597 O\n0.365863 0.000000 0.831648 O\n0.365863 0.365863 0.331648 O\n0.000000 0.634137 0.331648 O\n0.000000 0.365863 0.831648 O\n0.634137 0.634137 0.831648 O\n0.634137 0.000000 0.331648 O\n0.302350 0.000000 0.169410 O\n0.302350 0.302350 0.669410 O\n0.000000 0.697650 0.669410 O\n0.000000 0.302350 0.169410 O\n0.697650 0.697650 0.169410 O\n0.697650 0.000000 0.669410 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sc",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sc",
"density": 4.269189244229831,
"density_atomic": 0.08692029073832078,
"volume": 345.1438064135906,
"volume_molar": 6.928348615549444,
"formula_full": "Sc6 Mn6 O18",
"formula_reduced": "ScMnO3",
"formula_anonymous": "ABC3",
"energy": -271.53642857,
"energy_per_atom": -9.051214285666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.16242857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9969608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.448000Z",
"spacegroup": 185
},
{
"id": "mp-556940",
"created_at": "2022-09-04T14:47:10.598737Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.290159 0.000000 0.000000\n0.000000 9.185069 0.000000\n0.000000 0.000000 18.429241\nMg Si O\n16 16 48\ndirect\n0.644171 0.155325 0.389827 Mg\n0.144171 0.344675 0.389827 Mg\n0.154576 0.495527 0.133572 Mg\n0.855829 0.155325 0.889827 Mg\n0.654576 0.504473 0.366428 Mg\n0.644171 0.655325 0.110173 Mg\n0.845424 0.004473 0.633572 Mg\n0.144171 0.844675 0.110173 Mg\n0.154576 0.995527 0.366428 Mg\n0.654576 0.004473 0.133572 Mg\n0.355829 0.844675 0.610173 Mg\n0.345424 0.495527 0.633572 Mg\n0.345424 0.995527 0.866428 Mg\n0.355829 0.344675 0.889827 Mg\n0.855829 0.655325 0.610173 Mg\n0.845424 0.504473 0.866428 Mg\n0.577784 0.782756 0.740456 Si\n0.577784 0.282756 0.759544 Si\n0.201755 0.166042 0.034824 Si\n0.298245 0.666042 0.965176 Si\n0.922216 0.282756 0.259544 Si\n0.922216 0.782756 0.240456 Si\n0.077784 0.717244 0.740456 Si\n0.077784 0.217244 0.759544 Si\n0.798245 0.833958 0.965176 Si\n0.701755 0.333958 0.034824 Si\n0.422216 0.217244 0.259544 Si\n0.798245 0.333958 0.534824 Si\n0.298245 0.166042 0.534824 Si\n0.701755 0.833958 0.465176 Si\n0.422216 0.717244 0.240456 Si\n0.201755 0.666042 0.465176 Si\n0.196504 0.655933 0.553991 O\n0.678650 0.232881 0.206707 O\n0.681845 0.971415 0.923056 O\n0.929437 0.440409 0.298738 O\n0.540755 0.171170 0.827734 O\n0.178650 0.267119 0.206707 O\n0.681845 0.471415 0.576944 O\n0.181845 0.028585 0.576944 O\n0.040755 0.328830 0.827734 O\n0.929437 0.940409 0.201262 O\n0.070563 0.059591 0.798738 O\n0.318155 0.528585 0.423056 O\n0.959245 0.671170 0.172266 O\n0.070563 0.559591 0.701262 O\n0.821350 0.732881 0.793293 O\n0.459245 0.828830 0.172266 O\n0.892864 0.192096 0.058437 O\n0.696504 0.844067 0.553991 O\n0.196504 0.155933 0.946009 O\n0.303496 0.155933 0.446009 O\n0.892864 0.692096 0.441563 O\n0.107136 0.807904 0.941563 O\n0.607136 0.192096 0.558437 O\n0.821350 0.232881 0.706707 O\n0.607136 0.692096 0.941563 O\n0.959245 0.171170 0.327734 O\n0.678650 0.732881 0.293293 O\n0.803496 0.844067 0.053991 O\n0.321350 0.767119 0.793293 O\n0.570563 0.440409 0.798738 O\n0.181845 0.528585 0.923056 O\n0.803496 0.344067 0.446009 O\n0.696504 0.344067 0.946009 O\n0.429437 0.059591 0.298738 O\n0.459245 0.328830 0.327734 O\n0.040755 0.828830 0.672266 O\n0.321350 0.267119 0.706707 O\n0.318155 0.028585 0.076944 O\n0.392864 0.307904 0.058437 O\n0.392864 0.807904 0.441563 O\n0.429437 0.559591 0.201262 O\n0.178650 0.767119 0.293293 O\n0.818155 0.971415 0.423056 O\n0.818155 0.471415 0.076944 O\n0.540755 0.671170 0.672266 O\n0.107136 0.307904 0.558437 O\n0.570563 0.940409 0.701262 O\n0.303496 0.655933 0.053991 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.978484282043063,
"density_atomic": 0.08933700508179435,
"volume": 895.4855821140897,
"volume_molar": 6.740925280051982,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -600.1396906,
"energy_per_atom": -7.5017461325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.1636906,
"band_gap": 4.159700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.177000Z",
"spacegroup": 61
},
{
"id": "mp-9716",
"created_at": "2022-09-04T14:47:10.151296Z",
"structure_string": "Ti2 B2 O6\n1.0\n5.177671 -2.351417 0.000000\n5.177671 2.351417 0.000000\n4.109785 0.000000 3.930280\nTi B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.045268 0.454732 0.750000 O\n0.454732 0.750000 0.045268 O\n0.250000 0.954732 0.545268 O\n0.954732 0.545268 0.250000 O\n0.545268 0.250000 0.954732 O\n0.750000 0.045268 0.454732 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"B",
"O"
],
"chemical_system": "B-O-Ti",
"density": 3.701937125617603,
"density_atomic": 0.1044918475856995,
"volume": 95.70124589670453,
"volume_molar": 5.763263736973271,
"formula_full": "Ti2 B2 O6",
"formula_reduced": "TiBO3",
"formula_anonymous": "ABC3",
"energy": -88.84257016,
"energy_per_atom": -8.884257016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.72057016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9982994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.470000Z",
"spacegroup": 167
},
{
"id": "mp-1399724",
"created_at": "2022-09-04T14:47:00.894289Z",
"structure_string": "Mn1 Al1 O3\n1.0\n3.759200 0.000000 0.000000\n0.000000 3.759200 0.000000\n0.000000 0.000000 3.759200\nMn Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.06098517730827,
"density_atomic": 0.09412038788227665,
"volume": 53.123452978688,
"volume_molar": 6.39833822989801,
"formula_full": "Mn1 Al1 O3",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -34.90464661,
"energy_per_atom": -6.980929322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.17564661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4080579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.176000Z",
"spacegroup": 221
},
{
"id": "mp-10036",
"created_at": "2022-09-04T14:47:07.732303Z",
"structure_string": "Ce3 Al1 C1\n1.0\n4.934859 0.000000 0.000000\n0.000000 4.934859 0.000000\n0.000000 0.000000 4.934859\nCe Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Al",
"C"
],
"chemical_system": "Al-C-Ce",
"density": 6.346866213799777,
"density_atomic": 0.041605022296863414,
"volume": 120.17779883216042,
"volume_molar": 14.474552415884673,
"formula_full": "Ce3 Al1 C1",
"formula_reduced": "Ce3AlC",
"formula_anonymous": "ABC3",
"energy": -31.92253815,
"energy_per_atom": -6.38450763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.92253815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0545422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.733000Z",
"spacegroup": 221
},
{
"id": "mp-1220010",
"created_at": "2022-09-04T14:47:08.064922Z",
"structure_string": "Pr1 Ga3 Ni1\n1.0\n4.184012 0.000000 0.000000\n0.000000 4.184012 0.000000\n2.092006 2.092006 5.259671\nPr Ga Ni\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.380123 0.380123 0.239754 Ga\n0.619877 0.619877 0.760246 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Pr",
"density": 7.371973127906465,
"density_atomic": 0.05430321995279767,
"volume": 92.07557128925654,
"volume_molar": 11.08984101722635,
"formula_full": "Pr1 Ga3 Ni1",
"formula_reduced": "PrGa3Ni",
"formula_anonymous": "ABC3",
"energy": -22.3102457,
"energy_per_atom": -4.4620491399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.3102457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.070000Z",
"spacegroup": 119
},
{
"id": "mp-975382",
"created_at": "2022-09-04T14:47:04.261248Z",
"structure_string": "Rb1 Ca1 O3\n1.0\n4.616624 0.000000 0.000000\n0.000000 4.616624 0.000000\n0.000000 0.000000 4.616624\nRb Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"O"
],
"chemical_system": "Ca-O-Rb",
"density": 2.9287694502826014,
"density_atomic": 0.050815533493767516,
"volume": 98.39510984595381,
"volume_molar": 11.850984031759916,
"formula_full": "Rb1 Ca1 O3",
"formula_reduced": "RbCaO3",
"formula_anonymous": "ABC3",
"energy": -25.25001838,
"energy_per_atom": -5.050003676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.18901838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.213000Z",
"spacegroup": 221
}
]
}