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=spacegroup&page=12170",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12168",
"results": [
{
"id": "mp-1211869",
"created_at": "2022-09-04T14:40:11.119850Z",
"structure_string": "La12 Sc8 Ga12 O48\n1.0\n-6.490444 6.490444 6.490444\n6.490444 -6.490444 6.490444\n6.490444 6.490444 -6.490444\nLa Sc Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.477838 0.378009 0.294530 O\n0.522162 0.621991 0.705470 O\n0.583479 0.183308 0.205470 O\n0.916521 0.121991 0.599830 O\n0.294530 0.477838 0.378009 O\n0.316692 0.916521 0.294530 O\n0.416521 0.816692 0.794530 O\n0.083479 0.878009 0.400170 O\n0.705470 0.522162 0.621991 O\n0.683308 0.083479 0.705470 O\n0.022162 0.316692 0.900170 O\n0.205470 0.583479 0.183308 O\n0.121991 0.022162 0.205470 O\n0.977838 0.683308 0.099830 O\n0.794530 0.416521 0.816692 O\n0.878009 0.977838 0.794530 O\n0.599830 0.916521 0.121991 O\n0.183308 0.477838 0.599830 O\n0.400170 0.083479 0.878009 O\n0.816692 0.522162 0.400170 O\n0.900170 0.022162 0.316692 O\n0.378009 0.583479 0.900170 O\n0.099830 0.977838 0.683308 O\n0.621991 0.416521 0.099830 O\n0.378009 0.294530 0.477838 O\n0.583479 0.900170 0.378009 O\n0.621991 0.705470 0.522162 O\n0.416521 0.099830 0.621991 O\n0.121991 0.599830 0.916521 O\n0.022162 0.205470 0.121991 O\n0.878009 0.400170 0.083479 O\n0.977838 0.794530 0.878009 O\n0.316692 0.900170 0.022162 O\n0.916521 0.294530 0.316692 O\n0.683308 0.099830 0.977838 O\n0.083479 0.705470 0.683308 O\n0.183308 0.205470 0.583479 O\n0.477838 0.599830 0.183308 O\n0.816692 0.794530 0.416521 O\n0.522162 0.400170 0.816692 O\n0.294530 0.316692 0.916521 O\n0.705470 0.683308 0.083479 O\n0.205470 0.121991 0.022162 O\n0.794530 0.878009 0.977838 O\n0.900170 0.378009 0.583479 O\n0.099830 0.621991 0.416521 O\n0.599830 0.183308 0.477838 O\n0.400170 0.816692 0.522162 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sc",
"density": 5.513295707479651,
"density_atomic": 0.07314872728250307,
"volume": 1093.6622272461018,
"volume_molar": 8.232734845463916,
"formula_full": "La12 Sc8 Ga12 O48",
"formula_reduced": "La3Sc2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -654.20786251,
"energy_per_atom": -8.177598281375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.23186251,
"band_gap": 3.799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.127000Z",
"spacegroup": 230
},
{
"id": "mp-677627",
"created_at": "2022-09-04T14:40:12.819675Z",
"structure_string": "Li12 Nd12 Te8 O48\n1.0\n-6.353851 6.353851 6.353851\n6.353851 -6.353851 6.353851\n6.353851 6.353851 -6.353851\nLi Nd Te O\n12 12 8 48\ndirect\n0.750000 0.875000 0.125000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.375000 0.750000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.250000 0.375000 0.125000 Nd\n0.625000 0.875000 0.750000 Nd\n0.250000 0.875000 0.625000 Nd\n0.750000 0.125000 0.375000 Nd\n0.375000 0.125000 0.250000 Nd\n0.750000 0.625000 0.875000 Nd\n0.375000 0.750000 0.125000 Nd\n0.125000 0.250000 0.375000 Nd\n0.875000 0.625000 0.250000 Nd\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.076295 0.883052 0.406129 O\n0.093871 0.616948 0.423705 O\n0.829834 0.806757 0.423705 O\n0.383052 0.576295 0.906129 O\n0.829834 0.523077 0.406129 O\n0.093871 0.976923 0.670166 O\n0.116948 0.593871 0.923705 O\n0.306757 0.329834 0.923705 O\n0.076295 0.693243 0.670166 O\n0.616948 0.693243 0.523077 O\n0.670166 0.076295 0.693243 O\n0.423705 0.093871 0.616948 O\n0.406129 0.829834 0.523077 O\n0.023077 0.329834 0.906129 O\n0.476923 0.593871 0.170166 O\n0.883052 0.976923 0.806757 O\n0.693243 0.523077 0.616948 O\n0.193243 0.576295 0.170166 O\n0.193243 0.116948 0.023077 O\n0.576295 0.170166 0.193243 O\n0.593871 0.923705 0.116948 O\n0.329834 0.906129 0.023077 O\n0.976923 0.806757 0.883052 O\n0.523077 0.616948 0.693243 O\n0.476923 0.383052 0.306757 O\n0.023077 0.193243 0.116948 O\n0.670166 0.093871 0.976923 O\n0.406129 0.076295 0.883052 O\n0.423705 0.829834 0.806757 O\n0.806757 0.883052 0.976923 O\n0.806757 0.423705 0.829834 O\n0.306757 0.476923 0.383052 O\n0.116948 0.023077 0.193243 O\n0.523077 0.406129 0.829834 O\n0.976923 0.670166 0.093871 O\n0.593871 0.170166 0.476923 O\n0.576295 0.906129 0.383052 O\n0.329834 0.923705 0.306757 O\n0.383052 0.306757 0.476923 O\n0.923705 0.306757 0.329834 O\n0.693243 0.670166 0.076295 O\n0.883052 0.406129 0.076295 O\n0.906129 0.023077 0.329834 O\n0.170166 0.476923 0.593871 O\n0.616948 0.423705 0.093871 O\n0.170166 0.193243 0.576295 O\n0.906129 0.383052 0.576295 O\n0.923705 0.116948 0.593871 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Te",
"O"
],
"chemical_system": "Li-Nd-O-Te",
"density": 5.830936821800384,
"density_atomic": 0.07796845292554169,
"volume": 1026.0560136597605,
"volume_molar": 7.72381717737945,
"formula_full": "Li12 Nd12 Te8 O48",
"formula_reduced": "Li3Nd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -561.29120737,
"energy_per_atom": -7.016140092125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.31520737,
"band_gap": 3.1314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0396681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.875000Z",
"spacegroup": 230
},
{
"id": "mp-5965",
"created_at": "2022-09-04T14:40:13.516809Z",
"structure_string": "Tb12 Ga20 O48\n1.0\n-6.221661 6.221661 6.221661\n6.221661 -6.221661 6.221661\n6.221661 6.221661 -6.221661\nTb Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Tb\n0.875000 0.625000 0.250000 Tb\n0.625000 0.875000 0.750000 Tb\n0.250000 0.875000 0.625000 Tb\n0.750000 0.625000 0.875000 Tb\n0.625000 0.250000 0.875000 Tb\n0.125000 0.250000 0.375000 Tb\n0.125000 0.375000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.750000 0.125000 0.375000 Tb\n0.250000 0.375000 0.125000 Tb\n0.375000 0.750000 0.125000 Tb\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.582615 0.905093 0.377053 O\n0.377053 0.582615 0.905093 O\n0.294438 0.322478 0.917385 O\n0.471960 0.594907 0.177522 O\n0.322478 0.905093 0.028040 O\n0.122947 0.028040 0.205562 O\n0.377053 0.294438 0.471960 O\n0.905093 0.377053 0.582615 O\n0.177522 0.205562 0.582615 O\n0.471960 0.377053 0.294438 O\n0.905093 0.028040 0.322478 O\n0.594907 0.917385 0.122947 O\n0.917385 0.122947 0.594907 O\n0.294438 0.471960 0.377053 O\n0.582615 0.177522 0.205562 O\n0.205562 0.582615 0.177522 O\n0.028040 0.322478 0.905093 O\n0.917385 0.294438 0.322478 O\n0.028040 0.205562 0.122947 O\n0.822478 0.794438 0.417385 O\n0.177522 0.471960 0.594907 O\n0.594907 0.177522 0.471960 O\n0.205562 0.122947 0.028040 O\n0.122947 0.594907 0.917385 O\n0.417385 0.094907 0.622947 O\n0.622947 0.417385 0.094907 O\n0.705562 0.677522 0.082615 O\n0.528040 0.405093 0.822478 O\n0.677522 0.094907 0.971960 O\n0.877053 0.971960 0.794438 O\n0.622947 0.705562 0.528040 O\n0.094907 0.622947 0.417385 O\n0.877053 0.405093 0.082615 O\n0.794438 0.877053 0.971960 O\n0.405093 0.822478 0.528040 O\n0.677522 0.082615 0.705562 O\n0.822478 0.528040 0.405093 O\n0.971960 0.794438 0.877053 O\n0.082615 0.705562 0.677522 O\n0.971960 0.677522 0.094907 O\n0.794438 0.417385 0.822478 O\n0.417385 0.822478 0.794438 O\n0.705562 0.528040 0.622947 O\n0.082615 0.877053 0.405093 O\n0.405093 0.082615 0.877053 O\n0.094907 0.971960 0.677522 O\n0.528040 0.622947 0.705562 O\n0.322478 0.917385 0.294438 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"O"
],
"chemical_system": "Ga-O-Tb",
"density": 7.014793725364665,
"density_atomic": 0.08304451703476409,
"volume": 963.3387351329937,
"volume_molar": 7.251701828164057,
"formula_full": "Tb12 Ga20 O48",
"formula_reduced": "Tb3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.27068909,
"energy_per_atom": -7.390883613625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.29468909,
"band_gap": 3.2791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0141897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.349000Z",
"spacegroup": 230
},
{
"id": "mp-1210514",
"created_at": "2022-09-04T14:40:14.553476Z",
"structure_string": "Pr12 Lu8 Ga12 O48\n1.0\n-6.527948 6.527948 6.527948\n6.527948 -6.527948 6.527948\n6.527948 6.527948 -6.527948\nPr Lu Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Pr\n0.750000 0.625000 0.875000 Pr\n0.750000 0.125000 0.375000 Pr\n0.125000 0.250000 0.375000 Pr\n0.375000 0.750000 0.125000 Pr\n0.250000 0.875000 0.625000 Pr\n0.875000 0.750000 0.625000 Pr\n0.625000 0.250000 0.875000 Pr\n0.375000 0.125000 0.250000 Pr\n0.625000 0.875000 0.750000 Pr\n0.125000 0.375000 0.750000 Pr\n0.875000 0.625000 0.250000 Pr\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.474042 0.374984 0.286846 O\n0.525958 0.625016 0.713154 O\n0.588137 0.187195 0.213154 O\n0.911863 0.125016 0.599058 O\n0.286846 0.474042 0.374984 O\n0.312805 0.911863 0.286846 O\n0.411863 0.812805 0.786846 O\n0.088137 0.874984 0.400942 O\n0.713154 0.525958 0.625016 O\n0.687195 0.088137 0.713154 O\n0.025958 0.312805 0.900942 O\n0.213154 0.588137 0.187195 O\n0.125016 0.025958 0.213154 O\n0.974042 0.687195 0.099058 O\n0.786846 0.411863 0.812805 O\n0.874984 0.974042 0.786846 O\n0.599058 0.911863 0.125016 O\n0.187195 0.474042 0.599058 O\n0.400942 0.088137 0.874984 O\n0.812805 0.525958 0.400942 O\n0.900942 0.025958 0.312805 O\n0.374984 0.588137 0.900942 O\n0.099058 0.974042 0.687195 O\n0.625016 0.411863 0.099058 O\n0.374984 0.286846 0.474042 O\n0.588137 0.900942 0.374984 O\n0.625016 0.713154 0.525958 O\n0.411863 0.099058 0.625016 O\n0.125016 0.599058 0.911863 O\n0.025958 0.213154 0.125016 O\n0.874984 0.400942 0.088137 O\n0.974042 0.786846 0.874984 O\n0.312805 0.900942 0.025958 O\n0.911863 0.286846 0.312805 O\n0.687195 0.099058 0.974042 O\n0.088137 0.713154 0.687195 O\n0.187195 0.213154 0.588137 O\n0.474042 0.599058 0.187195 O\n0.812805 0.786846 0.411863 O\n0.525958 0.400942 0.812805 O\n0.286846 0.312805 0.911863 O\n0.713154 0.687195 0.088137 O\n0.213154 0.125016 0.025958 O\n0.786846 0.874984 0.974042 O\n0.900942 0.374984 0.588137 O\n0.099058 0.625016 0.411863 O\n0.599058 0.187195 0.474042 O\n0.400942 0.812805 0.525958 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Pr",
"Lu",
"Ga",
"O"
],
"chemical_system": "Ga-Lu-O-Pr",
"density": 7.0068058044226715,
"density_atomic": 0.07189520672897819,
"volume": 1112.730648394604,
"volume_molar": 8.376275740747968,
"formula_full": "Pr12 Lu8 Ga12 O48",
"formula_reduced": "Pr3Lu2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -636.67651048,
"energy_per_atom": -7.958456381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.70051048,
"band_gap": 3.6264,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.056000Z",
"spacegroup": 230
},
{
"id": "mp-558260",
"created_at": "2022-09-04T14:40:15.218892Z",
"structure_string": "Hg48 Cl24 O16\n1.0\n-8.179694 8.179694 8.179694\n8.179694 -8.179694 8.179694\n8.179694 8.179694 -8.179694\nHg Cl O\n48 24 16\ndirect\n0.158061 0.478070 0.660285 Hg\n0.317785 0.320009 0.478070 Hg\n0.002224 0.182215 0.660285 Hg\n0.679991 0.658061 0.997776 Hg\n0.660285 0.158061 0.478070 Hg\n0.339715 0.841939 0.521930 Hg\n0.182215 0.660285 0.002224 Hg\n0.502224 0.160285 0.682215 Hg\n0.160285 0.682215 0.502224 Hg\n0.320009 0.478070 0.317785 Hg\n0.658061 0.160285 0.978070 Hg\n0.021930 0.179991 0.182215 Hg\n0.341939 0.002224 0.320009 Hg\n0.182215 0.021930 0.179991 Hg\n0.817785 0.339715 0.997776 Hg\n0.682215 0.502224 0.160285 Hg\n0.478070 0.660285 0.158061 Hg\n0.997776 0.679991 0.658061 Hg\n0.497776 0.839715 0.317785 Hg\n0.997776 0.817785 0.339715 Hg\n0.658061 0.997776 0.679991 Hg\n0.521930 0.339715 0.841939 Hg\n0.339715 0.997776 0.817785 Hg\n0.179991 0.182215 0.021930 Hg\n0.521930 0.682215 0.679991 Hg\n0.679991 0.521930 0.682215 Hg\n0.839715 0.317785 0.497776 Hg\n0.317785 0.497776 0.839715 Hg\n0.002224 0.320009 0.341939 Hg\n0.978070 0.820009 0.817785 Hg\n0.320009 0.341939 0.002224 Hg\n0.158061 0.179991 0.497776 Hg\n0.817785 0.978070 0.820009 Hg\n0.341939 0.839715 0.021930 Hg\n0.820009 0.502224 0.841939 Hg\n0.820009 0.817785 0.978070 Hg\n0.841939 0.820009 0.502224 Hg\n0.978070 0.658061 0.160285 Hg\n0.497776 0.158061 0.179991 Hg\n0.021930 0.341939 0.839715 Hg\n0.160285 0.978070 0.658061 Hg\n0.660285 0.002224 0.182215 Hg\n0.502224 0.841939 0.820009 Hg\n0.839715 0.021930 0.341939 Hg\n0.478070 0.317785 0.320009 Hg\n0.841939 0.521930 0.339715 Hg\n0.179991 0.497776 0.158061 Hg\n0.682215 0.679991 0.521930 Hg\n0.986851 0.513149 0.750000 Cl\n0.473701 0.486851 0.736851 Cl\n0.236851 0.750000 0.263149 Cl\n0.250000 0.013149 0.486851 Cl\n0.263149 0.236851 0.750000 Cl\n0.973701 0.236851 0.986851 Cl\n0.763149 0.250000 0.736851 Cl\n0.236851 0.986851 0.973701 Cl\n0.513149 0.750000 0.986851 Cl\n0.250000 0.736851 0.763149 Cl\n0.986851 0.973701 0.236851 Cl\n0.736851 0.763149 0.250000 Cl\n0.263149 0.526299 0.513149 Cl\n0.763149 0.013149 0.026299 Cl\n0.013149 0.026299 0.763149 Cl\n0.486851 0.250000 0.013149 Cl\n0.750000 0.986851 0.513149 Cl\n0.013149 0.486851 0.250000 Cl\n0.736851 0.473701 0.486851 Cl\n0.526299 0.513149 0.263149 Cl\n0.750000 0.263149 0.236851 Cl\n0.486851 0.736851 0.473701 Cl\n0.026299 0.763149 0.013149 Cl\n0.513149 0.263149 0.526299 Cl\n0.000000 0.903093 0.500000 O\n0.000000 0.096907 0.500000 O\n0.596907 0.500000 0.000000 O\n0.403093 0.500000 0.000000 O\n0.403093 0.403093 0.403093 O\n0.500000 0.000000 0.096907 O\n0.596907 0.596907 0.596907 O\n0.000000 0.596907 0.500000 O\n0.096907 0.096907 0.096907 O\n0.500000 0.000000 0.403093 O\n0.000000 0.403093 0.500000 O\n0.500000 0.000000 0.903093 O\n0.903093 0.500000 0.000000 O\n0.500000 0.000000 0.596907 O\n0.096907 0.500000 0.000000 O\n0.903093 0.903093 0.903093 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.143054896023862,
"density_atomic": 0.04019865380130329,
"volume": 2189.1280348583946,
"volume_molar": 14.980951326794816,
"formula_full": "Hg48 Cl24 O16",
"formula_reduced": "Hg6Cl3O2",
"formula_anonymous": "A2B3C6",
"energy": -190.19239863,
"energy_per_atom": -2.161277257159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.46439863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8980915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.067000Z",
"spacegroup": 230
},
{
"id": "mp-1325293",
"created_at": "2022-09-04T14:40:16.128566Z",
"structure_string": "Mg12 Ge12 Sb8 O48\n1.0\n-6.323432 6.323432 6.323432\n6.323432 -6.323432 6.323432\n6.323432 6.323432 -6.323432\nMg Ge Sb O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.408035 0.805484 0.773982 O\n0.865946 0.397449 0.091964 O\n0.102551 0.968497 0.694516 O\n0.531503 0.634054 0.726018 O\n0.694516 0.091964 0.726018 O\n0.634054 0.726018 0.531503 O\n0.634054 0.408035 0.102551 O\n0.726018 0.531503 0.634054 O\n0.805484 0.531503 0.397449 O\n0.968497 0.773982 0.865946 O\n0.773982 0.865946 0.968497 O\n0.726018 0.694516 0.091965 O\n0.408035 0.102551 0.634054 O\n0.397449 0.805484 0.531503 O\n0.091965 0.726018 0.694516 O\n0.102551 0.634054 0.408035 O\n0.531503 0.397449 0.805484 O\n0.091964 0.865946 0.397449 O\n0.968497 0.694516 0.102551 O\n0.194516 0.468497 0.602551 O\n0.694516 0.102551 0.968497 O\n0.773982 0.408035 0.805484 O\n0.397449 0.091964 0.865946 O\n0.865946 0.968497 0.773982 O\n0.591964 0.194516 0.226018 O\n0.134054 0.602551 0.908035 O\n0.897449 0.031503 0.305484 O\n0.468497 0.365946 0.273982 O\n0.305484 0.908035 0.273982 O\n0.365946 0.273982 0.468497 O\n0.365946 0.591964 0.897449 O\n0.273982 0.468497 0.365946 O\n0.134054 0.031503 0.226018 O\n0.602551 0.908035 0.134054 O\n0.226018 0.591964 0.194516 O\n0.194516 0.226018 0.591965 O\n0.305484 0.897449 0.031503 O\n0.031503 0.305484 0.897449 O\n0.908035 0.134054 0.602551 O\n0.468497 0.602551 0.194516 O\n0.897449 0.365946 0.591965 O\n0.908035 0.273982 0.305484 O\n0.602551 0.194516 0.468497 O\n0.591964 0.897449 0.365946 O\n0.273982 0.305484 0.908035 O\n0.226018 0.134054 0.031503 O\n0.031503 0.226018 0.134054 O\n0.805484 0.773982 0.408035 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-Mg-O-Sb",
"density": 4.770184368422757,
"density_atomic": 0.07909908098495205,
"volume": 1011.3897532541413,
"volume_molar": 7.613414321647633,
"formula_full": "Mg12 Ge12 Sb8 O48",
"formula_reduced": "Mg3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -515.66337865,
"energy_per_atom": -6.445792233125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68737865,
"band_gap": 2.1601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.453000Z",
"spacegroup": 230
},
{
"id": "mp-1212457",
"created_at": "2022-09-04T14:40:19.689249Z",
"structure_string": "Li12 Gd12 Te8 O48\n1.0\n-6.259570 6.259570 6.259570\n6.259570 -6.259570 6.259570\n6.259570 6.259570 -6.259570\nLi Gd Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Gd\n0.750000 0.625000 0.875000 Gd\n0.750000 0.125000 0.375000 Gd\n0.125000 0.250000 0.375000 Gd\n0.375000 0.750000 0.125000 Gd\n0.250000 0.875000 0.625000 Gd\n0.875000 0.750000 0.625000 Gd\n0.625000 0.250000 0.875000 Gd\n0.375000 0.125000 0.250000 Gd\n0.625000 0.875000 0.750000 Gd\n0.125000 0.375000 0.750000 Gd\n0.875000 0.625000 0.250000 Gd\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.473987 0.381237 0.302550 O\n0.526013 0.618763 0.697450 O\n0.578687 0.171437 0.197450 O\n0.921313 0.118763 0.592750 O\n0.302550 0.473987 0.381237 O\n0.328563 0.921313 0.302550 O\n0.421313 0.828563 0.802550 O\n0.078687 0.881237 0.407250 O\n0.697450 0.526013 0.618763 O\n0.671437 0.078687 0.697450 O\n0.026013 0.328563 0.907250 O\n0.197450 0.578687 0.171437 O\n0.118763 0.026013 0.197450 O\n0.973987 0.671437 0.092750 O\n0.802550 0.421313 0.828563 O\n0.881237 0.973987 0.802550 O\n0.592750 0.921313 0.118763 O\n0.171437 0.473987 0.592750 O\n0.407250 0.078687 0.881237 O\n0.828563 0.526013 0.407250 O\n0.907250 0.026013 0.328563 O\n0.381237 0.578687 0.907250 O\n0.092750 0.973987 0.671437 O\n0.618763 0.421313 0.092750 O\n0.381237 0.302550 0.473987 O\n0.578687 0.907250 0.381237 O\n0.618763 0.697450 0.526013 O\n0.421313 0.092750 0.618763 O\n0.118763 0.592750 0.921313 O\n0.026013 0.197450 0.118763 O\n0.881237 0.407250 0.078687 O\n0.973987 0.802550 0.881237 O\n0.328563 0.907250 0.026013 O\n0.921313 0.302550 0.328563 O\n0.671437 0.092750 0.973987 O\n0.078687 0.697450 0.671437 O\n0.171437 0.197450 0.578687 O\n0.473987 0.592750 0.171437 O\n0.828563 0.802550 0.421313 O\n0.526013 0.407250 0.828563 O\n0.302550 0.328563 0.921313 O\n0.697450 0.671437 0.078687 O\n0.197450 0.118763 0.026013 O\n0.802550 0.881237 0.973987 O\n0.907250 0.381237 0.578687 O\n0.092750 0.618763 0.421313 O\n0.592750 0.171437 0.473987 O\n0.407250 0.828563 0.526013 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Gd",
"Te",
"O"
],
"chemical_system": "Gd-Li-O-Te",
"density": 6.362608952418905,
"density_atomic": 0.08154484175854063,
"volume": 981.0553098733701,
"volume_molar": 7.385066461753566,
"formula_full": "Li12 Gd12 Te8 O48",
"formula_reduced": "Li3Gd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -674.7263241400001,
"energy_per_atom": -8.43407905175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.75032414,
"band_gap": 2.8187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 83.9638941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.592000Z",
"spacegroup": 230
},
{
"id": "mp-1214247",
"created_at": "2022-09-04T14:40:20.214859Z",
"structure_string": "Ca12 In8 Ge12 O48\n1.0\n-6.377998 6.377998 6.377998\n6.377998 -6.377998 6.377998\n6.377998 6.377998 -6.377998\nCa In Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.479582 0.375872 0.287522 O\n0.520418 0.624128 0.712478 O\n0.588350 0.192060 0.212478 O\n0.911650 0.124128 0.603710 O\n0.287522 0.479582 0.375872 O\n0.307940 0.911650 0.287522 O\n0.411650 0.807940 0.787522 O\n0.088350 0.875872 0.396290 O\n0.712478 0.520418 0.624128 O\n0.692060 0.088350 0.712478 O\n0.020418 0.307940 0.896290 O\n0.212478 0.588350 0.192060 O\n0.124128 0.020418 0.212478 O\n0.979582 0.692060 0.103710 O\n0.787522 0.411650 0.807940 O\n0.875872 0.979582 0.787522 O\n0.603710 0.911650 0.124128 O\n0.192060 0.479582 0.603710 O\n0.396290 0.088350 0.875872 O\n0.807940 0.520418 0.396290 O\n0.896290 0.020418 0.307940 O\n0.375872 0.588350 0.896290 O\n0.103710 0.979582 0.692060 O\n0.624128 0.411650 0.103710 O\n0.375872 0.287522 0.479582 O\n0.588350 0.896290 0.375872 O\n0.624128 0.712478 0.520418 O\n0.411650 0.103710 0.624128 O\n0.124128 0.603710 0.911650 O\n0.020418 0.212478 0.124128 O\n0.875872 0.396290 0.088350 O\n0.979582 0.787522 0.875872 O\n0.307940 0.896290 0.020418 O\n0.911650 0.287522 0.307940 O\n0.692060 0.103710 0.979582 O\n0.088350 0.712478 0.692060 O\n0.192060 0.212478 0.588350 O\n0.479582 0.603710 0.192060 O\n0.807940 0.787522 0.411650 O\n0.520418 0.396290 0.807940 O\n0.287522 0.307940 0.911650 O\n0.712478 0.692060 0.088350 O\n0.212478 0.124128 0.020418 O\n0.787522 0.875872 0.979582 O\n0.896290 0.375872 0.588350 O\n0.103710 0.624128 0.411650 O\n0.603710 0.192060 0.479582 O\n0.396290 0.807940 0.520418 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"In",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-In-O",
"density": 4.862788926443302,
"density_atomic": 0.07708623941297675,
"volume": 1037.79871231509,
"volume_molar": 7.812212407635272,
"formula_full": "Ca12 In8 Ge12 O48",
"formula_reduced": "Ca3In2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -545.1182907,
"energy_per_atom": -6.81397863375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.1422907,
"band_gap": 2.6718,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0402627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.364000Z",
"spacegroup": 230
},
{
"id": "mp-1211944",
"created_at": "2022-09-04T14:40:20.966201Z",
"structure_string": "La12 Yb8 Ga12 O48\n1.0\n-6.597765 6.597765 6.597765\n6.597765 -6.597765 6.597765\n6.597765 6.597765 -6.597765\nLa Yb Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.471401 0.371671 0.279845 O\n0.528599 0.628329 0.720155 O\n0.591826 0.191556 0.220155 O\n0.908174 0.128329 0.599730 O\n0.279845 0.471401 0.371671 O\n0.308444 0.908174 0.279845 O\n0.408174 0.808444 0.779845 O\n0.091826 0.871671 0.400270 O\n0.720155 0.528599 0.628329 O\n0.691556 0.091826 0.720155 O\n0.028599 0.308444 0.900270 O\n0.220155 0.591826 0.191556 O\n0.128329 0.028599 0.220155 O\n0.971401 0.691556 0.099730 O\n0.779845 0.408174 0.808444 O\n0.871671 0.971401 0.779845 O\n0.599730 0.908174 0.128329 O\n0.191556 0.471401 0.599730 O\n0.400270 0.091826 0.871671 O\n0.808444 0.528599 0.400270 O\n0.900270 0.028599 0.308444 O\n0.371671 0.591826 0.900270 O\n0.099730 0.971401 0.691556 O\n0.628329 0.408174 0.099730 O\n0.371671 0.279845 0.471401 O\n0.591826 0.900270 0.371671 O\n0.628329 0.720155 0.528599 O\n0.408174 0.099730 0.628329 O\n0.128329 0.599730 0.908174 O\n0.028599 0.220155 0.128329 O\n0.871671 0.400270 0.091826 O\n0.971401 0.779845 0.871671 O\n0.308444 0.900270 0.028599 O\n0.908174 0.279845 0.308444 O\n0.691556 0.099730 0.971401 O\n0.091826 0.720155 0.691556 O\n0.191556 0.220155 0.591826 O\n0.471401 0.599730 0.191556 O\n0.808444 0.779845 0.408174 O\n0.528599 0.400270 0.808444 O\n0.279845 0.308444 0.908174 O\n0.720155 0.691556 0.091826 O\n0.220155 0.128329 0.028599 O\n0.779845 0.871671 0.971401 O\n0.900270 0.371671 0.591826 O\n0.099730 0.628329 0.408174 O\n0.599730 0.191556 0.471401 O\n0.400270 0.808444 0.528599 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Yb",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Yb",
"density": 6.7297039170723405,
"density_atomic": 0.06963690608056856,
"volume": 1148.8161163771626,
"volume_molar": 8.647915450224769,
"formula_full": "La12 Yb8 Ga12 O48",
"formula_reduced": "La3Yb2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -589.53853201,
"energy_per_atom": -7.369231650125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.56253201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.9927511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.294000Z",
"spacegroup": 230
},
{
"id": "mp-6700",
"created_at": "2022-09-04T14:40:22.287500Z",
"structure_string": "Mg12 Cr8 Si12 O48\n1.0\n-5.879799 5.879799 5.879799\n5.879799 -5.879799 5.879799\n5.879799 5.879799 -5.879799\nMg Cr Si O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.375000 0.750000 0.125000 Mg\n0.750000 0.625000 0.875000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.375000 0.125000 0.250000 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.479743 0.376115 0.288572 O\n0.308830 0.896373 0.020257 O\n0.603627 0.912457 0.123885 O\n0.587543 0.191170 0.211428 O\n0.123885 0.020257 0.211428 O\n0.191170 0.211428 0.587543 O\n0.191170 0.479743 0.603627 O\n0.211428 0.587543 0.191170 O\n0.376115 0.587543 0.896373 O\n0.912457 0.288572 0.308830 O\n0.288572 0.308830 0.912457 O\n0.211428 0.123885 0.020257 O\n0.479743 0.603627 0.191170 O\n0.896373 0.376115 0.587543 O\n0.020257 0.211428 0.123885 O\n0.603627 0.191170 0.479743 O\n0.587543 0.896373 0.376115 O\n0.020257 0.308830 0.896373 O\n0.912457 0.123885 0.603627 O\n0.623885 0.412457 0.103627 O\n0.123885 0.603627 0.912457 O\n0.288572 0.479743 0.376115 O\n0.896373 0.020257 0.308830 O\n0.308830 0.912457 0.288572 O\n0.520257 0.623885 0.711428 O\n0.691170 0.103627 0.979743 O\n0.396373 0.087543 0.876115 O\n0.412457 0.808830 0.788572 O\n0.876115 0.979743 0.788572 O\n0.808830 0.788572 0.412457 O\n0.808830 0.520257 0.396373 O\n0.788572 0.412457 0.808830 O\n0.691170 0.087543 0.711428 O\n0.103627 0.979743 0.691170 O\n0.711428 0.520257 0.623885 O\n0.623885 0.711428 0.520257 O\n0.876115 0.396373 0.087543 O\n0.087543 0.876115 0.396373 O\n0.979743 0.691170 0.103627 O\n0.412457 0.103627 0.623885 O\n0.396373 0.808830 0.520257 O\n0.979743 0.788572 0.876115 O\n0.103627 0.623885 0.412457 O\n0.520257 0.396373 0.808830 O\n0.788572 0.876115 0.979743 O\n0.711428 0.691170 0.087543 O\n0.087543 0.711428 0.691170 O\n0.376115 0.288572 0.479743 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.7017737476793227,
"density_atomic": 0.09838809584724682,
"volume": 813.1064973978621,
"volume_molar": 6.120802225250625,
"formula_full": "Mg12 Cr8 Si12 O48",
"formula_reduced": "Mg3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -636.5834781799999,
"energy_per_atom": -7.9572934772499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.61547818,
"band_gap": 3.101,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.782000Z",
"spacegroup": 230
},
{
"id": "mp-559776",
"created_at": "2022-09-04T14:40:27.501261Z",
"structure_string": "Li20 La12 Ta8 O48\n1.0\n-6.553773 6.553773 6.553773\n6.553773 -6.553773 6.553773\n6.553773 6.553773 -6.553773\nLi La Ta O\n20 12 8 48\ndirect\n0.750000 0.375000 0.625000 Li\n0.250000 0.125000 0.875000 Li\n0.625000 0.375000 0.250000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.875000 0.250000 Li\n0.125000 0.750000 0.875000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.500000 0.000000 Li\n0.875000 0.125000 0.750000 Li\n0.000000 0.250000 0.500000 Li\n0.250000 0.500000 0.000000 Li\n0.625000 0.750000 0.375000 Li\n0.000000 0.750000 0.500000 Li\n0.375000 0.250000 0.625000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.000000 0.750000 Li\n0.750000 0.750000 0.750000 Li\n0.875000 0.750000 0.625000 La\n0.125000 0.250000 0.375000 La\n0.875000 0.625000 0.250000 La\n0.125000 0.375000 0.750000 La\n0.750000 0.125000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.750000 0.625000 0.875000 La\n0.250000 0.875000 0.625000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.375000 0.125000 La\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.165226 0.467166 0.590149 O\n0.924923 0.122983 0.590149 O\n0.334774 0.909851 0.032834 O\n0.590149 0.924923 0.122983 O\n0.424923 0.834774 0.801940 O\n0.834774 0.801940 0.424923 O\n0.377017 0.301940 0.467166 O\n0.967166 0.801940 0.877017 O\n0.909851 0.377017 0.575077 O\n0.622983 0.698060 0.532834 O\n0.090149 0.967166 0.665226 O\n0.698060 0.532834 0.622983 O\n0.532834 0.622983 0.698060 O\n0.909851 0.032834 0.334774 O\n0.622983 0.424923 0.090149 O\n0.122983 0.032834 0.198060 O\n0.424923 0.090149 0.622983 O\n0.165226 0.198060 0.575077 O\n0.032834 0.334774 0.909851 O\n0.122983 0.590149 0.924923 O\n0.198060 0.575077 0.165226 O\n0.801940 0.424923 0.834774 O\n0.075077 0.877017 0.409851 O\n0.590149 0.165226 0.467166 O\n0.377017 0.575077 0.909851 O\n0.409851 0.834774 0.532834 O\n0.032834 0.198060 0.122983 O\n0.665226 0.075077 0.698060 O\n0.301940 0.334774 0.924923 O\n0.532834 0.409851 0.834774 O\n0.665226 0.090149 0.967166 O\n0.698060 0.665226 0.075077 O\n0.924923 0.301940 0.334774 O\n0.409851 0.075077 0.877017 O\n0.075077 0.698060 0.665226 O\n0.877017 0.409851 0.075077 O\n0.877017 0.967166 0.801940 O\n0.090149 0.622983 0.424923 O\n0.301940 0.467166 0.377017 O\n0.575077 0.909851 0.377017 O\n0.575077 0.165226 0.198060 O\n0.467166 0.590149 0.165226 O\n0.834774 0.532834 0.409851 O\n0.198060 0.122983 0.032834 O\n0.467166 0.377017 0.301940 O\n0.334774 0.924923 0.301940 O\n0.967166 0.665226 0.090149 O\n0.801940 0.877017 0.967166 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"La",
"Ta",
"O"
],
"chemical_system": "La-Li-O-Ta",
"density": 5.930275949121633,
"density_atomic": 0.07815351155018223,
"volume": 1125.9890727174218,
"volume_molar": 7.70552805696158,
"formula_full": "Li20 La12 Ta8 O48",
"formula_reduced": "Li5La3Ta2O12",
"formula_anonymous": "A2B3C5D12",
"energy": -690.34812187,
"energy_per_atom": -7.84486502125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.37212187,
"band_gap": 3.8249,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0069015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.645000Z",
"spacegroup": 230
},
{
"id": "mp-1329932",
"created_at": "2022-09-04T14:40:32.748007Z",
"structure_string": "Mg12 Cu8 Ge12 O48\n1.0\n-5.994846 5.994846 5.994846\n5.994846 -5.994846 5.994846\n5.994846 5.994846 -5.994846\nMg Cu Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.418490 0.819253 0.789558 O\n0.871068 0.400763 0.081510 O\n0.099237 0.970305 0.680747 O\n0.529695 0.628932 0.710442 O\n0.680747 0.081510 0.710442 O\n0.628932 0.710442 0.529695 O\n0.628932 0.418490 0.099237 O\n0.710442 0.529695 0.628932 O\n0.819253 0.529695 0.400763 O\n0.970305 0.789558 0.871068 O\n0.789558 0.871068 0.970305 O\n0.710442 0.680747 0.081510 O\n0.418490 0.099237 0.628932 O\n0.400763 0.819253 0.529695 O\n0.081510 0.710442 0.680747 O\n0.099237 0.628932 0.418490 O\n0.529695 0.400763 0.819253 O\n0.081510 0.871068 0.400763 O\n0.970305 0.680747 0.099237 O\n0.180747 0.470305 0.599237 O\n0.680747 0.099237 0.970305 O\n0.789558 0.418490 0.819253 O\n0.400763 0.081510 0.871068 O\n0.871068 0.970305 0.789558 O\n0.581510 0.180747 0.210442 O\n0.128932 0.599237 0.918490 O\n0.900763 0.029695 0.319253 O\n0.470305 0.371068 0.289558 O\n0.319253 0.918490 0.289558 O\n0.371068 0.289558 0.470305 O\n0.371068 0.581510 0.900763 O\n0.289558 0.470305 0.371068 O\n0.128932 0.029695 0.210442 O\n0.599237 0.918490 0.128932 O\n0.210442 0.581510 0.180747 O\n0.180747 0.210442 0.581510 O\n0.319253 0.900763 0.029695 O\n0.029695 0.319253 0.900763 O\n0.918490 0.128932 0.599237 O\n0.470305 0.599237 0.180747 O\n0.900763 0.371068 0.581510 O\n0.918490 0.289558 0.319253 O\n0.599237 0.180747 0.470305 O\n0.581510 0.900763 0.371068 O\n0.289558 0.319253 0.918490 O\n0.210442 0.128932 0.029695 O\n0.029695 0.210442 0.128932 O\n0.819253 0.789558 0.418490 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-Mg-O",
"density": 4.7009727785213675,
"density_atomic": 0.09283161422523839,
"volume": 861.7753840399145,
"volume_molar": 6.4871658327392785,
"formula_full": "Mg12 Cu8 Ge12 O48",
"formula_reduced": "Mg3Cu2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -506.6005368,
"energy_per_atom": -6.33250671,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.6245368,
"band_gap": 0.3069999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9973471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.668000Z",
"spacegroup": 230
}
]
}