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=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=17",
"results": [
{
"id": "mp-1212003",
"created_at": "2022-09-04T14:40:58.507647Z",
"structure_string": "La12 Fe20 O48\n1.0\n-6.447315 6.447315 6.447315\n6.447315 -6.447315 6.447315\n6.447315 6.447315 -6.447315\nLa Fe O\n12 20 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\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.477378 0.380138 0.299013 O\n0.522622 0.619862 0.700987 O\n0.581125 0.178365 0.200987 O\n0.918875 0.119862 0.597240 O\n0.299013 0.477378 0.380138 O\n0.321635 0.918875 0.299013 O\n0.418875 0.821635 0.799013 O\n0.081125 0.880138 0.402760 O\n0.700987 0.522622 0.619862 O\n0.678365 0.081125 0.700987 O\n0.022622 0.321635 0.902760 O\n0.200987 0.581125 0.178365 O\n0.119862 0.022622 0.200987 O\n0.977378 0.678365 0.097240 O\n0.799013 0.418875 0.821635 O\n0.880138 0.977378 0.799013 O\n0.597240 0.918875 0.119862 O\n0.178365 0.477378 0.597240 O\n0.402760 0.081125 0.880138 O\n0.821635 0.522622 0.402760 O\n0.902760 0.022622 0.321635 O\n0.380138 0.581125 0.902760 O\n0.097240 0.977378 0.678365 O\n0.619862 0.418875 0.097240 O\n0.380138 0.299013 0.477378 O\n0.581125 0.902760 0.380138 O\n0.619862 0.700987 0.522622 O\n0.418875 0.097240 0.619862 O\n0.119862 0.597240 0.918875 O\n0.022622 0.200987 0.119862 O\n0.880138 0.402760 0.081125 O\n0.977378 0.799013 0.880138 O\n0.321635 0.902760 0.022622 O\n0.918875 0.299013 0.321635 O\n0.678365 0.097240 0.977378 O\n0.081125 0.700987 0.678365 O\n0.178365 0.200987 0.581125 O\n0.477378 0.597240 0.178365 O\n0.821635 0.799013 0.418875 O\n0.522622 0.402760 0.821635 O\n0.299013 0.321635 0.918875 O\n0.700987 0.678365 0.081125 O\n0.200987 0.119862 0.022622 O\n0.799013 0.880138 0.977378 O\n0.902760 0.380138 0.581125 O\n0.097240 0.619862 0.418875 O\n0.597240 0.178365 0.477378 O\n0.402760 0.821635 0.522622 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O",
"density": 5.501653292853652,
"density_atomic": 0.07462654367992379,
"volume": 1072.0046253665878,
"volume_molar": 8.069703436660824,
"formula_full": "La12 Fe20 O48",
"formula_reduced": "La3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -668.2702993300001,
"energy_per_atom": -8.353378741625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.17429933,
"band_gap": 1.9344,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.931987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.963000Z",
"spacegroup": 230
},
{
"id": "mp-14458",
"created_at": "2022-09-04T14:40:58.531542Z",
"structure_string": "Na12 Li12 Cr8 F48\n1.0\n-6.276580 6.276580 6.276580\n6.276580 -6.276580 6.276580\n6.276580 6.276580 -6.276580\nNa Li Cr F\n12 12 8 48\ndirect\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.375000 0.250000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.750000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.423496 0.825724 0.807359 F\n0.402228 0.825724 0.518365 F\n0.076504 0.692641 0.674276 F\n0.097772 0.616137 0.423496 F\n0.518365 0.402228 0.825724 F\n0.076504 0.883863 0.402228 F\n0.981635 0.674276 0.097772 F\n0.825724 0.807359 0.423496 F\n0.692641 0.674276 0.076504 F\n0.807359 0.883863 0.981635 F\n0.981635 0.807359 0.883863 F\n0.825724 0.518365 0.402228 F\n0.692641 0.518365 0.616137 F\n0.616137 0.423496 0.097772 F\n0.616137 0.692641 0.518365 F\n0.674276 0.076504 0.692641 F\n0.518365 0.616137 0.692641 F\n0.423496 0.097772 0.616137 F\n0.097772 0.981635 0.674276 F\n0.883863 0.402228 0.076504 F\n0.116137 0.018365 0.192641 F\n0.597772 0.923496 0.116137 F\n0.192641 0.576504 0.174276 F\n0.174276 0.192641 0.576504 F\n0.325724 0.902228 0.018365 F\n0.018365 0.325724 0.902228 F\n0.923496 0.116137 0.597772 F\n0.481635 0.597772 0.174276 F\n0.902228 0.383863 0.576504 F\n0.923496 0.307359 0.325724 F\n0.597772 0.174276 0.481635 F\n0.576504 0.902228 0.383863 F\n0.307359 0.325724 0.923496 F\n0.192641 0.116137 0.018365 F\n0.018365 0.192641 0.116137 F\n0.174276 0.481635 0.597772 F\n0.307359 0.481635 0.383863 F\n0.383863 0.576504 0.902228 F\n0.383863 0.307359 0.481635 F\n0.325724 0.923496 0.307359 F\n0.481635 0.383863 0.307359 F\n0.902228 0.018365 0.325724 F\n0.116137 0.597772 0.923496 F\n0.576504 0.174276 0.192641 F\n0.883863 0.981635 0.807359 F\n0.402228 0.076504 0.883863 F\n0.807359 0.423496 0.825724 F\n0.674276 0.097772 0.981635 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Cr",
"F"
],
"chemical_system": "Cr-F-Li-Na",
"density": 2.832375214156366,
"density_atomic": 0.0808836590428331,
"volume": 989.0749373446973,
"volume_molar": 7.445435618597434,
"formula_full": "Na12 Li12 Cr8 F48",
"formula_reduced": "Na3Li3Cr2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -458.86394639,
"energy_per_atom": -5.735799329875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.69594639,
"band_gap": 3.8583,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0352194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.393000Z",
"spacegroup": 230
},
{
"id": "mp-1364177",
"created_at": "2022-09-04T14:40:58.774457Z",
"structure_string": "Al8 Cr12 Si12 O48\n1.0\n-5.875989 5.875989 5.875989\n5.875989 -5.875989 5.875989\n5.875989 5.875989 -5.875989\nAl Cr Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.875000 0.625000 0.250000 Cr\n0.625000 0.250000 0.875000 Cr\n0.875000 0.750000 0.625000 Cr\n0.750000 0.625000 0.875000 Cr\n0.250000 0.875000 0.625000 Cr\n0.625000 0.875000 0.750000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.750000 0.125000 Cr\n0.125000 0.250000 0.375000 Cr\n0.250000 0.375000 0.125000 Cr\n0.750000 0.125000 0.375000 Cr\n0.375000 0.125000 0.250000 Cr\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.488228 0.379208 0.302355 O\n0.314126 0.890980 0.011772 O\n0.609020 0.923147 0.120792 O\n0.576853 0.185874 0.197645 O\n0.120792 0.011772 0.197645 O\n0.185874 0.197645 0.576853 O\n0.185874 0.488228 0.609020 O\n0.197645 0.576853 0.185874 O\n0.379208 0.576853 0.890980 O\n0.923147 0.302355 0.314126 O\n0.302355 0.314126 0.923147 O\n0.197645 0.120792 0.011772 O\n0.488228 0.609020 0.185874 O\n0.890980 0.379208 0.576853 O\n0.011772 0.197645 0.120792 O\n0.609020 0.185874 0.488228 O\n0.576853 0.890980 0.379208 O\n0.011772 0.314126 0.890980 O\n0.923147 0.120792 0.609020 O\n0.620792 0.423147 0.109020 O\n0.379208 0.302355 0.488228 O\n0.302355 0.488228 0.379208 O\n0.890980 0.011772 0.314126 O\n0.314126 0.923147 0.302355 O\n0.511772 0.620792 0.697645 O\n0.685874 0.109020 0.988228 O\n0.390980 0.076853 0.879208 O\n0.423147 0.814126 0.802355 O\n0.879208 0.988228 0.802355 O\n0.814126 0.802355 0.423147 O\n0.814126 0.511772 0.390980 O\n0.802355 0.423147 0.814126 O\n0.685874 0.076853 0.697645 O\n0.109020 0.988228 0.685874 O\n0.697645 0.511772 0.620792 O\n0.620792 0.697645 0.511772 O\n0.879208 0.390980 0.076853 O\n0.076853 0.879208 0.390980 O\n0.988228 0.685874 0.109020 O\n0.423147 0.109020 0.620792 O\n0.390980 0.814126 0.511772 O\n0.988228 0.802355 0.879208 O\n0.109020 0.620792 0.423147 O\n0.511772 0.390980 0.814126 O\n0.802355 0.879208 0.988228 O\n0.697645 0.685874 0.076853 O\n0.076853 0.697645 0.685874 O\n0.120792 0.609020 0.923147 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Cr",
"Si",
"O"
],
"chemical_system": "Al-Cr-O-Si",
"density": 3.9794379249134932,
"density_atomic": 0.0985796049310524,
"volume": 811.5268878988999,
"volume_molar": 6.1089114368148945,
"formula_full": "Al8 Cr12 Si12 O48",
"formula_reduced": "Al2Cr3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -676.50608309,
"energy_per_atom": -8.456326038624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.54208309,
"band_gap": 2.3564,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0001706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.784000Z",
"spacegroup": 230
},
{
"id": "mp-14778",
"created_at": "2022-09-04T14:41:02.444783Z",
"structure_string": "Ca12 Zn12 Te8 O48\n1.0\n-6.376454 6.376454 6.376454\n6.376454 -6.376454 6.376454\n6.376454 6.376454 -6.376454\nCa Zn Te O\n12 12 8 48\ndirect\n0.625000 0.250000 0.875000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.750000 0.875000 Zn\n0.625000 0.750000 0.375000 Zn\n0.375000 0.625000 0.750000 Zn\n0.125000 0.875000 0.250000 Zn\n0.375000 0.250000 0.625000 Zn\n0.250000 0.125000 0.875000 Zn\n0.750000 0.375000 0.625000 Zn\n0.250000 0.625000 0.375000 Zn\n0.875000 0.125000 0.750000 Zn\n0.750000 0.875000 0.125000 Zn\n0.875000 0.250000 0.125000 Zn\n0.625000 0.375000 0.250000 Zn\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.424692 0.830895 0.807210 O\n0.882518 0.406203 0.075308 O\n0.093797 0.976315 0.669105 O\n0.523685 0.617482 0.692790 O\n0.669105 0.075308 0.692790 O\n0.617482 0.692790 0.523685 O\n0.617482 0.424692 0.093797 O\n0.692790 0.523685 0.617482 O\n0.830895 0.523685 0.406203 O\n0.976315 0.807210 0.882518 O\n0.807210 0.882518 0.976315 O\n0.692790 0.669105 0.075308 O\n0.424692 0.093797 0.617482 O\n0.406203 0.830895 0.523685 O\n0.075308 0.692790 0.669105 O\n0.093797 0.617482 0.424692 O\n0.523685 0.406203 0.830895 O\n0.075308 0.882518 0.406203 O\n0.976315 0.669105 0.093797 O\n0.169105 0.476315 0.593797 O\n0.669105 0.093797 0.976315 O\n0.807210 0.424692 0.830895 O\n0.406203 0.075308 0.882518 O\n0.882518 0.976315 0.807210 O\n0.575308 0.169105 0.192790 O\n0.117482 0.593797 0.924692 O\n0.906203 0.023685 0.330895 O\n0.476315 0.382518 0.307210 O\n0.330895 0.924692 0.307210 O\n0.382518 0.307210 0.476315 O\n0.382518 0.575308 0.906203 O\n0.307210 0.476315 0.382518 O\n0.117482 0.023685 0.192790 O\n0.593797 0.924692 0.117482 O\n0.192790 0.575308 0.169105 O\n0.169105 0.192790 0.575308 O\n0.330895 0.906203 0.023685 O\n0.023685 0.330895 0.906203 O\n0.924692 0.117482 0.593797 O\n0.476315 0.593797 0.169105 O\n0.906203 0.382518 0.575308 O\n0.924692 0.307210 0.330895 O\n0.593797 0.169105 0.476315 O\n0.575308 0.906203 0.382518 O\n0.307210 0.330895 0.924692 O\n0.192790 0.117482 0.023685 O\n0.023685 0.192790 0.117482 O\n0.830895 0.807210 0.424692 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"Te",
"O"
],
"chemical_system": "Ca-O-Te-Zn",
"density": 4.891115535131166,
"density_atomic": 0.07714225015618759,
"volume": 1037.0451968671696,
"volume_molar": 7.8065401875200084,
"formula_full": "Ca12 Zn12 Te8 O48",
"formula_reduced": "Ca3Zn3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -487.47863941,
"energy_per_atom": -6.093482992625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.50263941,
"band_gap": 2.1667,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0748091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.837000Z",
"spacegroup": 230
},
{
"id": "mp-1253507",
"created_at": "2022-09-04T14:41:02.624043Z",
"structure_string": "Zn12 Cr8 Si12 O48\n1.0\n-5.910896 5.910896 5.910896\n5.910896 -5.910896 5.910896\n5.910896 5.910896 -5.910896\nZn Cr Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.585085 0.894450 0.376573 O\n0.376573 0.585085 0.894450 O\n0.291489 0.309365 0.914915 O\n0.482124 0.605550 0.190635 O\n0.309365 0.894450 0.017876 O\n0.123427 0.017876 0.208511 O\n0.376573 0.291489 0.482124 O\n0.894450 0.376573 0.585085 O\n0.190635 0.208511 0.585085 O\n0.482124 0.376573 0.291489 O\n0.894450 0.017876 0.309365 O\n0.605550 0.914915 0.123427 O\n0.914915 0.123427 0.605550 O\n0.291489 0.482124 0.376573 O\n0.585085 0.190635 0.208511 O\n0.208511 0.585085 0.190635 O\n0.017876 0.309365 0.894450 O\n0.914915 0.291489 0.309365 O\n0.017876 0.208511 0.123427 O\n0.809365 0.791489 0.414915 O\n0.190635 0.482124 0.605550 O\n0.605550 0.190635 0.482124 O\n0.208511 0.123427 0.017876 O\n0.123427 0.605550 0.914915 O\n0.414915 0.105550 0.623427 O\n0.623427 0.414915 0.105550 O\n0.708511 0.690635 0.085085 O\n0.517876 0.394450 0.809365 O\n0.690635 0.105550 0.982124 O\n0.876573 0.982124 0.791489 O\n0.623427 0.708511 0.517876 O\n0.105550 0.623427 0.414915 O\n0.876573 0.394450 0.085085 O\n0.791489 0.876573 0.982124 O\n0.394450 0.809365 0.517876 O\n0.690635 0.085085 0.708511 O\n0.809365 0.517876 0.394450 O\n0.982124 0.791489 0.876573 O\n0.085085 0.708511 0.690635 O\n0.982124 0.690635 0.105550 O\n0.791489 0.414915 0.809365 O\n0.414915 0.809365 0.791489 O\n0.708511 0.517876 0.623427 O\n0.085085 0.876573 0.394450 O\n0.394450 0.085085 0.876573 O\n0.105550 0.982124 0.690635 O\n0.517876 0.623427 0.708511 O\n0.309365 0.914915 0.291489 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si-Zn",
"density": 4.6351599361301785,
"density_atomic": 0.09684340285769262,
"volume": 826.0758878697881,
"volume_molar": 6.2184315939923005,
"formula_full": "Zn12 Cr8 Si12 O48",
"formula_reduced": "Zn3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -595.0628279399999,
"energy_per_atom": -7.438285349249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.09482794,
"band_gap": 2.6819999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0029072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.977000Z",
"spacegroup": 230
},
{
"id": "mp-1211542",
"created_at": "2022-09-04T14:41:03.027831Z",
"structure_string": "Li12 Ho12 Te8 O48\n1.0\n-6.189435 6.189435 6.189435\n6.189435 -6.189435 6.189435\n6.189435 6.189435 -6.189435\nLi Ho 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 Ho\n0.750000 0.625000 0.875000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.250000 0.375000 Ho\n0.375000 0.750000 0.125000 Ho\n0.250000 0.875000 0.625000 Ho\n0.875000 0.750000 0.625000 Ho\n0.625000 0.250000 0.875000 Ho\n0.375000 0.125000 0.250000 Ho\n0.625000 0.875000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.875000 0.625000 0.250000 Ho\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\n0.472406 0.379313 0.300211 O\n0.527594 0.620687 0.699789 O\n0.579102 0.172194 0.199789 O\n0.920898 0.120687 0.593092 O\n0.300211 0.472406 0.379313 O\n0.327806 0.920898 0.300211 O\n0.420898 0.827806 0.800211 O\n0.079102 0.879313 0.406908 O\n0.699789 0.527594 0.620687 O\n0.672194 0.079102 0.699789 O\n0.027594 0.327806 0.906908 O\n0.199789 0.579102 0.172194 O\n0.120687 0.027594 0.199789 O\n0.972406 0.672194 0.093092 O\n0.800211 0.420898 0.827806 O\n0.879313 0.972406 0.800211 O\n0.593092 0.920898 0.120687 O\n0.172194 0.472406 0.593092 O\n0.406908 0.079102 0.879313 O\n0.827806 0.527594 0.406908 O\n0.906908 0.027594 0.327806 O\n0.379313 0.579102 0.906908 O\n0.093092 0.972406 0.672194 O\n0.620687 0.420898 0.093092 O\n0.379313 0.300211 0.472406 O\n0.579102 0.906908 0.379313 O\n0.620687 0.699789 0.527594 O\n0.420898 0.093092 0.620687 O\n0.120687 0.593092 0.920898 O\n0.027594 0.199789 0.120687 O\n0.879313 0.406908 0.079102 O\n0.972406 0.800211 0.879313 O\n0.327806 0.906908 0.027594 O\n0.920898 0.300211 0.327806 O\n0.672194 0.093092 0.972406 O\n0.079102 0.699789 0.672194 O\n0.172194 0.199789 0.579102 O\n0.472406 0.593092 0.172194 O\n0.827806 0.800211 0.420898 O\n0.527594 0.406908 0.827806 O\n0.300211 0.327806 0.920898 O\n0.699789 0.672194 0.079102 O\n0.199789 0.120687 0.027594 O\n0.800211 0.879313 0.972406 O\n0.906908 0.379313 0.579102 O\n0.093092 0.620687 0.420898 O\n0.593092 0.172194 0.472406 O\n0.406908 0.827806 0.527594 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ho",
"Te",
"O"
],
"chemical_system": "Ho-Li-O-Te",
"density": 6.742721297692856,
"density_atomic": 0.08434842475386999,
"volume": 948.4468765533113,
"volume_molar": 7.13960074248298,
"formula_full": "Li12 Ho12 Te8 O48",
"formula_reduced": "Li3Ho3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -563.33851485,
"energy_per_atom": -7.0417314356250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.36251485,
"band_gap": 3.5705,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.776000Z",
"spacegroup": 230
},
{
"id": "mp-1154470",
"created_at": "2022-09-04T14:41:03.998178Z",
"structure_string": "Ca12 Ti8 Si12 O48\n1.0\n-6.136996 6.136996 6.136996\n6.136996 -6.136996 6.136996\n6.136996 6.136996 -6.136996\nCa Ti Si O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.375000 0.125000 0.250000 Ca\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\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\n0.492084 0.383776 0.295827 O\n0.303743 0.891692 0.007916 O\n0.608308 0.912051 0.116224 O\n0.587949 0.196257 0.204173 O\n0.116224 0.007916 0.204173 O\n0.196257 0.204173 0.587949 O\n0.196257 0.492084 0.608308 O\n0.204173 0.587949 0.196257 O\n0.383776 0.587949 0.891692 O\n0.912051 0.295827 0.303743 O\n0.295827 0.303743 0.912051 O\n0.204173 0.116224 0.007916 O\n0.492084 0.608308 0.196257 O\n0.891692 0.383776 0.587949 O\n0.007916 0.204173 0.116224 O\n0.608308 0.196257 0.492084 O\n0.587949 0.891692 0.383776 O\n0.007916 0.303743 0.891692 O\n0.912051 0.116224 0.608308 O\n0.616224 0.412051 0.108308 O\n0.116224 0.608308 0.912051 O\n0.295827 0.492084 0.383776 O\n0.891692 0.007916 0.303743 O\n0.303743 0.912051 0.295827 O\n0.507916 0.616224 0.704173 O\n0.696257 0.108308 0.992084 O\n0.391692 0.087949 0.883776 O\n0.412051 0.803743 0.795827 O\n0.883776 0.992084 0.795827 O\n0.803743 0.795827 0.412051 O\n0.803743 0.507916 0.391692 O\n0.795827 0.412051 0.803743 O\n0.696257 0.087949 0.704173 O\n0.108308 0.992084 0.696257 O\n0.704173 0.507916 0.616224 O\n0.616224 0.704173 0.507916 O\n0.883776 0.391692 0.087949 O\n0.087949 0.883776 0.391692 O\n0.992084 0.696257 0.108308 O\n0.412051 0.108308 0.616224 O\n0.391692 0.803743 0.507916 O\n0.992084 0.795827 0.883776 O\n0.108308 0.616224 0.412051 O\n0.507916 0.391692 0.803743 O\n0.795827 0.883776 0.992084 O\n0.704173 0.696257 0.087949 O\n0.087949 0.704173 0.696257 O\n0.383776 0.295827 0.492084 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Ti",
"density": 3.5362132787794605,
"density_atomic": 0.08652915746581977,
"volume": 924.5438456002663,
"volume_molar": 6.9596664712456375,
"formula_full": "Ca12 Ti8 Si12 O48",
"formula_reduced": "Ca3Ti2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -660.92429069,
"energy_per_atom": -8.261553633625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.94829069,
"band_gap": 0.0693000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0433908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.535000Z",
"spacegroup": 230
},
{
"id": "mp-14044",
"created_at": "2022-09-04T14:41:04.979740Z",
"structure_string": "Mg12 Mn8 Si12 O48\n1.0\n-5.907189 5.907189 5.907189\n5.907189 -5.907189 5.907189\n5.907189 5.907189 -5.907189\nMg Mn Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.589310 0.896648 0.374775 O\n0.374775 0.589310 0.896648 O\n0.285465 0.307338 0.910690 O\n0.478127 0.603352 0.192662 O\n0.307338 0.896648 0.021873 O\n0.125225 0.021873 0.214535 O\n0.374775 0.285465 0.478127 O\n0.896648 0.374775 0.589310 O\n0.192662 0.214535 0.589310 O\n0.478127 0.374775 0.285465 O\n0.896648 0.021873 0.307338 O\n0.603352 0.910690 0.125225 O\n0.910690 0.125225 0.603352 O\n0.285465 0.478127 0.374775 O\n0.589310 0.192662 0.214535 O\n0.214535 0.589310 0.192662 O\n0.021873 0.307338 0.896648 O\n0.910690 0.285465 0.307338 O\n0.021873 0.214535 0.125225 O\n0.807338 0.785465 0.410690 O\n0.192662 0.478127 0.603352 O\n0.603352 0.192662 0.478127 O\n0.214535 0.125225 0.021873 O\n0.125225 0.603352 0.910690 O\n0.410690 0.103352 0.625225 O\n0.625225 0.410690 0.103352 O\n0.714535 0.692662 0.089310 O\n0.521873 0.396648 0.807338 O\n0.692662 0.103352 0.978127 O\n0.874775 0.978127 0.785465 O\n0.625225 0.714535 0.521873 O\n0.103352 0.625225 0.410690 O\n0.874775 0.396648 0.089310 O\n0.785465 0.874775 0.978127 O\n0.396648 0.807338 0.521873 O\n0.692662 0.089310 0.714535 O\n0.807338 0.521873 0.396648 O\n0.978127 0.785465 0.874775 O\n0.089310 0.714535 0.692662 O\n0.978127 0.692662 0.103352 O\n0.785465 0.410690 0.807338 O\n0.410690 0.807338 0.785465 O\n0.714535 0.521873 0.625225 O\n0.089310 0.874775 0.396648 O\n0.396648 0.089310 0.874775 O\n0.103352 0.978127 0.692662 O\n0.521873 0.625225 0.714535 O\n0.307338 0.910690 0.285465 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.6979190375546516,
"density_atomic": 0.09702583675015465,
"volume": 824.5226496320063,
"volume_molar": 6.206739319865131,
"formula_full": "Mg12 Mn8 Si12 O48",
"formula_reduced": "Mg3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -620.5307645700001,
"energy_per_atom": -7.756634557125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.21076457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0013183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.109000Z",
"spacegroup": 230
},
{
"id": "mp-1214423",
"created_at": "2022-09-04T14:41:05.025277Z",
"structure_string": "Ca12 Lu8 Ge12 O48\n1.0\n-6.431690 6.431690 6.431690\n6.431690 -6.431690 6.431690\n6.431690 6.431690 -6.431690\nCa Lu 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 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 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\n0.481898 0.376260 0.289065 O\n0.518102 0.623740 0.710935 O\n0.587195 0.192833 0.210935 O\n0.912805 0.123740 0.605638 O\n0.289065 0.481898 0.376260 O\n0.307167 0.912805 0.289065 O\n0.412805 0.807167 0.789065 O\n0.087195 0.876260 0.394362 O\n0.710935 0.518102 0.623740 O\n0.692833 0.087195 0.710935 O\n0.018102 0.307167 0.894362 O\n0.210935 0.587195 0.192833 O\n0.123740 0.018102 0.210935 O\n0.981898 0.692833 0.105638 O\n0.789065 0.412805 0.807167 O\n0.876260 0.981898 0.789065 O\n0.605638 0.912805 0.123740 O\n0.192833 0.481898 0.605638 O\n0.394362 0.087195 0.876260 O\n0.807167 0.518102 0.394362 O\n0.894362 0.018102 0.307167 O\n0.376260 0.587195 0.894362 O\n0.105638 0.981898 0.692833 O\n0.623740 0.412805 0.105638 O\n0.376260 0.289065 0.481898 O\n0.587195 0.894362 0.376260 O\n0.623740 0.710935 0.518102 O\n0.412805 0.105638 0.623740 O\n0.123740 0.605638 0.912805 O\n0.018102 0.210935 0.123740 O\n0.876260 0.394362 0.087195 O\n0.981898 0.789065 0.876260 O\n0.307167 0.894362 0.018102 O\n0.912805 0.289065 0.307167 O\n0.692833 0.105638 0.981898 O\n0.087195 0.710935 0.692833 O\n0.192833 0.210935 0.587195 O\n0.481898 0.605638 0.192833 O\n0.807167 0.789065 0.412805 O\n0.518102 0.394362 0.807167 O\n0.289065 0.307167 0.912805 O\n0.710935 0.692833 0.087195 O\n0.210935 0.123740 0.018102 O\n0.789065 0.876260 0.981898 O\n0.894362 0.376260 0.587195 O\n0.105638 0.623740 0.412805 O\n0.605638 0.192833 0.481898 O\n0.394362 0.807167 0.518102 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Lu",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Lu-O",
"density": 5.492832208183524,
"density_atomic": 0.07517175409388335,
"volume": 1064.229522967983,
"volume_molar": 8.011174985326058,
"formula_full": "Ca12 Lu8 Ge12 O48",
"formula_reduced": "Ca3Lu2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -602.88881226,
"energy_per_atom": -7.53611015325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.91281226,
"band_gap": 3.2916,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2059617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.122000Z",
"spacegroup": 230
},
{
"id": "mp-1163927",
"created_at": "2022-09-04T14:41:05.858222Z",
"structure_string": "Ca12 Si12 Bi8 O48\n1.0\n-6.420113 6.420113 6.420113\n6.420113 -6.420113 6.420113\n6.420113 6.420113 -6.420113\nCa Si Bi O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.600148 0.889477 0.373388 O\n0.373388 0.600148 0.889477 O\n0.273240 0.289329 0.899852 O\n0.483911 0.610523 0.210671 O\n0.289329 0.889477 0.016089 O\n0.126612 0.016089 0.226760 O\n0.373388 0.273240 0.483911 O\n0.889477 0.373388 0.600148 O\n0.210671 0.226760 0.600148 O\n0.483911 0.373388 0.273240 O\n0.889477 0.016089 0.289329 O\n0.610523 0.899852 0.126612 O\n0.899852 0.126612 0.610523 O\n0.273240 0.483911 0.373388 O\n0.600148 0.210671 0.226760 O\n0.226760 0.600148 0.210671 O\n0.016089 0.289329 0.889477 O\n0.899852 0.273240 0.289329 O\n0.016089 0.226760 0.126612 O\n0.789329 0.773240 0.399852 O\n0.210671 0.483911 0.610523 O\n0.610523 0.210671 0.483911 O\n0.226760 0.126612 0.016089 O\n0.126612 0.610523 0.899852 O\n0.399852 0.110523 0.626612 O\n0.626612 0.399852 0.110523 O\n0.726760 0.710671 0.100148 O\n0.516089 0.389477 0.789329 O\n0.710671 0.110523 0.983911 O\n0.873388 0.983911 0.773240 O\n0.626612 0.726760 0.516089 O\n0.110523 0.626612 0.399852 O\n0.873388 0.389477 0.100148 O\n0.773240 0.873388 0.983911 O\n0.389477 0.789329 0.516089 O\n0.710671 0.100148 0.726760 O\n0.789329 0.516089 0.389477 O\n0.983911 0.773240 0.873388 O\n0.100148 0.726760 0.710671 O\n0.983911 0.710671 0.110523 O\n0.773240 0.399852 0.789329 O\n0.399852 0.789329 0.773240 O\n0.726760 0.516089 0.626612 O\n0.100148 0.873388 0.389477 O\n0.389477 0.100148 0.873388 O\n0.110523 0.983911 0.710671 O\n0.516089 0.626612 0.726760 O\n0.289329 0.899852 0.273240 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Si",
"density": 5.110723231650796,
"density_atomic": 0.07557914581747041,
"volume": 1058.4930424221293,
"volume_molar": 7.967992618683391,
"formula_full": "Ca12 Si12 Bi8 O48",
"formula_reduced": "Ca3Si3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -592.28058063,
"energy_per_atom": -7.403507257875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.30458063,
"band_gap": 3.2982000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0400039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.136000Z",
"spacegroup": 230
},
{
"id": "mp-23882",
"created_at": "2022-09-04T14:41:06.839941Z",
"structure_string": "Ca12 Al8 H48 O48\n1.0\n-6.357025 6.357025 6.357025\n6.357025 -6.357025 6.357025\n6.357025 6.357025 -6.357025\nCa Al H O\n12 8 48 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.375000 0.750000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.875000 0.750000 0.625000 Ca\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.739299 0.789585 0.349663 H\n0.349663 0.739299 0.789585 H\n0.110364 0.050287 0.760701 H\n0.560078 0.710415 0.449713 H\n0.050287 0.789585 0.939922 H\n0.150337 0.939922 0.389636 H\n0.349663 0.110364 0.560078 H\n0.789585 0.349663 0.739299 H\n0.449713 0.389636 0.739299 H\n0.560078 0.349663 0.110364 H\n0.789585 0.939922 0.050287 H\n0.710415 0.760701 0.150337 H\n0.760701 0.150337 0.710415 H\n0.110364 0.560078 0.349663 H\n0.739299 0.449713 0.389636 H\n0.389636 0.739299 0.449713 H\n0.939922 0.050287 0.789585 H\n0.760701 0.110364 0.050287 H\n0.939922 0.389636 0.150337 H\n0.449713 0.560078 0.710415 H\n0.389636 0.150337 0.939922 H\n0.150337 0.710415 0.760701 H\n0.260701 0.210415 0.650337 H\n0.650337 0.260701 0.210415 H\n0.889636 0.949713 0.239299 H\n0.439922 0.289585 0.550287 H\n0.949713 0.210415 0.060078 H\n0.849663 0.060078 0.610364 H\n0.650337 0.889636 0.439922 H\n0.210415 0.650337 0.260701 H\n0.550287 0.610364 0.260701 H\n0.439922 0.650337 0.889636 H\n0.210415 0.060078 0.949713 H\n0.289585 0.239299 0.849663 H\n0.239299 0.849663 0.289585 H\n0.889636 0.439922 0.650337 H\n0.260701 0.550287 0.610364 H\n0.610364 0.260701 0.550287 H\n0.060078 0.949713 0.210415 H\n0.239299 0.889636 0.949713 H\n0.060078 0.610364 0.849663 H\n0.550287 0.439922 0.289585 H\n0.949713 0.239299 0.889636 H\n0.289585 0.550287 0.439922 H\n0.610364 0.849663 0.060078 H\n0.849663 0.289585 0.239299 H\n0.050287 0.760701 0.110364 H\n0.710415 0.449713 0.560078 H\n0.166713 0.474928 0.588016 O\n0.025072 0.191785 0.113088 O\n0.921303 0.308215 0.333287 O\n0.025072 0.333287 0.911984 O\n0.191785 0.578697 0.166713 O\n0.578697 0.166713 0.191785 O\n0.308215 0.474928 0.386912 O\n0.921303 0.113088 0.588016 O\n0.588016 0.921303 0.113088 O\n0.911984 0.025072 0.333287 O\n0.588016 0.166713 0.474928 O\n0.166713 0.191785 0.578697 O\n0.911984 0.386912 0.578697 O\n0.386912 0.308215 0.474928 O\n0.113088 0.025072 0.191785 O\n0.333287 0.911984 0.025072 O\n0.474928 0.588016 0.166713 O\n0.308215 0.333287 0.921303 O\n0.386912 0.578697 0.911984 O\n0.578697 0.911984 0.386912 O\n0.191785 0.113088 0.025072 O\n0.113088 0.588016 0.921303 O\n0.421303 0.088016 0.613088 O\n0.613088 0.421303 0.088016 O\n0.691785 0.666713 0.078697 O\n0.525072 0.411984 0.833287 O\n0.666713 0.088016 0.974928 O\n0.886912 0.974928 0.808215 O\n0.613088 0.691785 0.525072 O\n0.088016 0.613088 0.421303 O\n0.833287 0.808215 0.421303 O\n0.525072 0.613088 0.691785 O\n0.088016 0.974928 0.666713 O\n0.411984 0.078697 0.886912 O\n0.078697 0.886912 0.411984 O\n0.691785 0.525072 0.613088 O\n0.421303 0.833287 0.808215 O\n0.808215 0.421303 0.833287 O\n0.974928 0.666713 0.088016 O\n0.078697 0.691785 0.666713 O\n0.974928 0.808215 0.886912 O\n0.833287 0.525072 0.411984 O\n0.666713 0.078697 0.691785 O\n0.411984 0.833287 0.525072 O\n0.808215 0.886912 0.974928 O\n0.886912 0.411984 0.078697 O\n0.333287 0.921303 0.308215 O\n0.474928 0.386912 0.308215 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Ca",
"Al",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O",
"density": 2.4451563850625564,
"density_atomic": 0.11288500064582928,
"volume": 1027.5944486543776,
"volume_molar": 5.334757253440737,
"formula_full": "Ca12 Al8 H48 O48",
"formula_reduced": "Ca3Al2(HO)12",
"formula_anonymous": "A2B3C12D12",
"energy": -696.81674243,
"energy_per_atom": -6.0070408830172415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.84074243,
"band_gap": 4.1187000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.546000Z",
"spacegroup": 230
},
{
"id": "mp-1210935",
"created_at": "2022-09-04T14:41:10.591526Z",
"structure_string": "Li12 Dy12 Te8 O48\n1.0\n-6.204686 6.204686 6.204686\n6.204686 -6.204686 6.204686\n6.204686 6.204686 -6.204686\nLi Dy 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 Dy\n0.750000 0.625000 0.875000 Dy\n0.750000 0.125000 0.375000 Dy\n0.125000 0.250000 0.375000 Dy\n0.375000 0.750000 0.125000 Dy\n0.250000 0.875000 0.625000 Dy\n0.875000 0.750000 0.625000 Dy\n0.625000 0.250000 0.875000 Dy\n0.375000 0.125000 0.250000 Dy\n0.625000 0.875000 0.750000 Dy\n0.125000 0.375000 0.750000 Dy\n0.875000 0.625000 0.250000 Dy\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\n0.472566 0.379462 0.300588 O\n0.527434 0.620538 0.699412 O\n0.578873 0.171977 0.199412 O\n0.921127 0.120538 0.593104 O\n0.300588 0.472566 0.379462 O\n0.328023 0.921127 0.300588 O\n0.421127 0.828023 0.800588 O\n0.078873 0.879462 0.406896 O\n0.699412 0.527434 0.620538 O\n0.671977 0.078873 0.699412 O\n0.027434 0.328023 0.906896 O\n0.199412 0.578873 0.171977 O\n0.120538 0.027434 0.199412 O\n0.972566 0.671977 0.093104 O\n0.800588 0.421127 0.828023 O\n0.879462 0.972566 0.800588 O\n0.593104 0.921127 0.120538 O\n0.171977 0.472566 0.593104 O\n0.406896 0.078873 0.879462 O\n0.828023 0.527434 0.406896 O\n0.906896 0.027434 0.328023 O\n0.379462 0.578873 0.906896 O\n0.093104 0.972566 0.671977 O\n0.620538 0.421127 0.093104 O\n0.379462 0.300588 0.472566 O\n0.578873 0.906896 0.379462 O\n0.620538 0.699412 0.527434 O\n0.421127 0.093104 0.620538 O\n0.120538 0.593104 0.921127 O\n0.027434 0.199412 0.120538 O\n0.879462 0.406896 0.078873 O\n0.972566 0.800588 0.879462 O\n0.328023 0.906896 0.027434 O\n0.921127 0.300588 0.328023 O\n0.671977 0.093104 0.972566 O\n0.078873 0.699412 0.671977 O\n0.171977 0.199412 0.578873 O\n0.472566 0.593104 0.171977 O\n0.828023 0.800588 0.421127 O\n0.527434 0.406896 0.828023 O\n0.300588 0.328023 0.921127 O\n0.699412 0.671977 0.078873 O\n0.199412 0.120538 0.027434 O\n0.800588 0.879462 0.972566 O\n0.906896 0.379462 0.578873 O\n0.093104 0.620538 0.421127 O\n0.593104 0.171977 0.472566 O\n0.406896 0.828023 0.527434 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Dy",
"Te",
"O"
],
"chemical_system": "Dy-Li-O-Te",
"density": 6.642438558689196,
"density_atomic": 0.08372797185332068,
"volume": 955.4751922111342,
"volume_molar": 7.192507625229382,
"formula_full": "Li12 Dy12 Te8 O48",
"formula_reduced": "Li3Dy3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -563.45243819,
"energy_per_atom": -7.043155477375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.47643819,
"band_gap": 3.5476999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0816891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.729000Z",
"spacegroup": 230
}
]
}