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=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12184",
"results": [
{
"id": "mp-531715",
"created_at": "2022-09-04T14:45:08.892353Z",
"structure_string": "Fe20 Bi12 O48\n1.0\n-6.317166 6.317166 6.317166\n6.317166 -6.317166 6.317166\n6.317166 6.317166 -6.317166\nFe Bi O\n20 12 48\ndirect\n0.750000 0.375000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.000000 0.500000 0.500000 Fe\n0.875000 0.250000 0.125000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.625000 0.375000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.250000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n0.625000 0.750000 0.375000 Fe\n0.375000 0.625000 0.750000 Fe\n0.125000 0.750000 0.875000 Fe\n0.250000 0.125000 0.875000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.625000 0.375000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.750000 0.875000 0.125000 Fe\n0.125000 0.375000 0.750000 Bi\n0.250000 0.875000 0.625000 Bi\n0.125000 0.250000 0.375000 Bi\n0.375000 0.750000 0.125000 Bi\n0.625000 0.875000 0.750000 Bi\n0.250000 0.375000 0.125000 Bi\n0.625000 0.250000 0.875000 Bi\n0.750000 0.625000 0.875000 Bi\n0.375000 0.125000 0.250000 Bi\n0.875000 0.750000 0.625000 Bi\n0.750000 0.125000 0.375000 Bi\n0.875000 0.625000 0.250000 Bi\n0.405276 0.078289 0.886692 O\n0.421711 0.094724 0.613308 O\n0.421711 0.826987 0.808403 O\n0.905276 0.386692 0.578289 O\n0.405276 0.826987 0.518584 O\n0.673013 0.094724 0.981416 O\n0.921711 0.113308 0.594724 O\n0.921711 0.308403 0.326987 O\n0.518584 0.613308 0.691597 O\n0.673013 0.078289 0.691597 O\n0.905276 0.018584 0.326987 O\n0.518584 0.405276 0.826987 O\n0.691597 0.673013 0.078289 O\n0.613308 0.421711 0.094724 O\n0.173013 0.481416 0.594724 O\n0.808403 0.886692 0.981416 O\n0.613308 0.691597 0.518584 O\n0.018584 0.191597 0.113308 O\n0.173013 0.191597 0.578289 O\n0.886692 0.981416 0.808403 O\n0.191597 0.578289 0.173013 O\n0.113308 0.594724 0.921711 O\n0.018584 0.326987 0.905276 O\n0.691597 0.518584 0.613308 O\n0.308403 0.481416 0.386692 O\n0.981416 0.673013 0.094724 O\n0.886692 0.405276 0.078289 O\n0.808403 0.421711 0.826987 O\n0.113308 0.018584 0.191597 O\n0.826987 0.808403 0.421711 O\n0.981416 0.808403 0.886692 O\n0.386692 0.308403 0.481416 O\n0.191597 0.113308 0.018584 O\n0.826987 0.518584 0.405276 O\n0.386692 0.578289 0.905276 O\n0.308403 0.326987 0.921711 O\n0.481416 0.594724 0.173013 O\n0.094724 0.981416 0.673013 O\n0.326987 0.921711 0.308403 O\n0.481416 0.386692 0.308403 O\n0.078289 0.691597 0.673013 O\n0.078289 0.886692 0.405276 O\n0.326987 0.905276 0.018584 O\n0.594724 0.173013 0.481416 O\n0.094724 0.613308 0.421711 O\n0.578289 0.173013 0.191597 O\n0.578289 0.905276 0.386692 O\n0.594724 0.921711 0.113308 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O",
"density": 7.2334828291767375,
"density_atomic": 0.07933468978062215,
"volume": 1008.3861198829615,
"volume_molar": 7.590803942956787,
"formula_full": "Fe20 Bi12 O48",
"formula_reduced": "Fe5(BiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -579.55545291,
"energy_per_atom": -7.244443161375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.45945291,
"band_gap": 1.7527,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 100.0041021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.472000Z",
"spacegroup": 230
},
{
"id": "mp-1210032",
"created_at": "2022-09-04T14:45:11.688570Z",
"structure_string": "Pr12 Ga20 O48\n1.0\n-6.351083 6.351083 6.351083\n6.351083 -6.351083 6.351083\n6.351083 6.351083 -6.351083\nPr Ga O\n12 20 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\n0.250000 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\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.478257 0.381820 0.299359 O\n0.521743 0.618180 0.700641 O\n0.582461 0.178899 0.200641 O\n0.917539 0.118180 0.596437 O\n0.299359 0.478257 0.381820 O\n0.321101 0.917539 0.299359 O\n0.417539 0.821101 0.799359 O\n0.082461 0.881820 0.403563 O\n0.700641 0.521743 0.618180 O\n0.678899 0.082461 0.700641 O\n0.021743 0.321101 0.903563 O\n0.200641 0.582461 0.178899 O\n0.118180 0.021743 0.200641 O\n0.978257 0.678899 0.096437 O\n0.799359 0.417539 0.821101 O\n0.881820 0.978257 0.799359 O\n0.596437 0.917539 0.118180 O\n0.178899 0.478257 0.596437 O\n0.403563 0.082461 0.881820 O\n0.821101 0.521743 0.403563 O\n0.903563 0.021743 0.321101 O\n0.381820 0.582461 0.903563 O\n0.096437 0.978257 0.678899 O\n0.618180 0.417539 0.096437 O\n0.381820 0.299359 0.478257 O\n0.582461 0.903563 0.381820 O\n0.618180 0.700641 0.521743 O\n0.417539 0.096437 0.618180 O\n0.118180 0.596437 0.917539 O\n0.021743 0.200641 0.118180 O\n0.881820 0.403563 0.082461 O\n0.978257 0.799359 0.881820 O\n0.321101 0.903563 0.021743 O\n0.917539 0.299359 0.321101 O\n0.678899 0.096437 0.978257 O\n0.082461 0.700641 0.678899 O\n0.178899 0.200641 0.582461 O\n0.478257 0.596437 0.178899 O\n0.821101 0.799359 0.417539 O\n0.521743 0.403563 0.821101 O\n0.299359 0.321101 0.917539 O\n0.700641 0.678899 0.082461 O\n0.200641 0.118180 0.021743 O\n0.799359 0.881820 0.978257 O\n0.903563 0.381820 0.582461 O\n0.096437 0.618180 0.417539 O\n0.596437 0.178899 0.478257 O\n0.403563 0.821101 0.521743 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Pr",
"density": 6.244262553594186,
"density_atomic": 0.07807044061063413,
"volume": 1024.7156205892227,
"volume_molar": 7.713727132698818,
"formula_full": "Pr12 Ga20 O48",
"formula_reduced": "Pr3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -586.39900924,
"energy_per_atom": -7.3299876155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.42300924,
"band_gap": 3.6887,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.368000Z",
"spacegroup": 230
},
{
"id": "mp-1080369",
"created_at": "2022-09-04T14:45:13.618391Z",
"structure_string": "Ce12 Se24\n1.0\n-8.566272 8.566272 8.566272\n8.566272 -8.566272 8.566272\n8.566272 8.566272 -8.566272\nCe Se\n12 24\ndirect\n0.625000 0.750000 0.375000 Ce\n0.875000 0.250000 0.125000 Ce\n0.375000 0.625000 0.750000 Ce\n0.125000 0.875000 0.250000 Ce\n0.750000 0.375000 0.625000 Ce\n0.250000 0.125000 0.875000 Ce\n0.375000 0.250000 0.625000 Ce\n0.125000 0.750000 0.875000 Ce\n0.625000 0.375000 0.250000 Ce\n0.875000 0.125000 0.750000 Ce\n0.250000 0.625000 0.375000 Ce\n0.750000 0.875000 0.125000 Ce\n0.906573 0.813146 0.156573 Se\n0.156573 0.750000 0.343427 Se\n0.593427 0.750000 0.906573 Se\n0.343427 0.686854 0.593427 Se\n0.156573 0.906573 0.813146 Se\n0.343427 0.156573 0.750000 Se\n0.906573 0.593427 0.750000 Se\n0.593427 0.343427 0.686854 Se\n0.813146 0.156573 0.906573 Se\n0.750000 0.343427 0.156573 Se\n0.750000 0.906573 0.593427 Se\n0.686854 0.593427 0.343427 Se\n0.093427 0.186854 0.843427 Se\n0.843427 0.250000 0.656573 Se\n0.406573 0.250000 0.093427 Se\n0.656573 0.313146 0.406573 Se\n0.843427 0.093427 0.186854 Se\n0.656573 0.843427 0.250000 Se\n0.093427 0.406573 0.250000 Se\n0.406573 0.656573 0.313146 Se\n0.186854 0.843427 0.093427 Se\n0.250000 0.656573 0.843427 Se\n0.250000 0.093427 0.406573 Se\n0.313146 0.406573 0.656573 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.3619108306094447,
"density_atomic": 0.01431749133267191,
"volume": 2514.4069700150276,
"volume_molar": 42.06142417043222,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.38548395,
"energy_per_atom": -5.705152331944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.05748395,
"band_gap": 0.9726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.053000Z",
"spacegroup": 230
},
{
"id": "mp-14139",
"created_at": "2022-09-04T14:45:14.239655Z",
"structure_string": "Sm12 Fe20 O48\n1.0\n-6.346195 6.346195 6.346195\n6.346195 -6.346195 6.346195\n6.346195 6.346195 -6.346195\nSm Fe O\n12 20 48\ndirect\n0.375000 0.750000 0.125000 Sm\n0.250000 0.375000 0.125000 Sm\n0.750000 0.125000 0.375000 Sm\n0.375000 0.125000 0.250000 Sm\n0.125000 0.375000 0.750000 Sm\n0.125000 0.250000 0.375000 Sm\n0.625000 0.250000 0.875000 Sm\n0.750000 0.625000 0.875000 Sm\n0.250000 0.875000 0.625000 Sm\n0.625000 0.875000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.875000 0.750000 0.625000 Sm\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.625000 0.375000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.125000 0.875000 0.250000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.375000 0.250000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.527924 0.405173 0.822334 O\n0.822334 0.527924 0.405173 O\n0.794410 0.877249 0.972076 O\n0.417161 0.094827 0.622751 O\n0.877249 0.405173 0.082839 O\n0.677666 0.082839 0.705590 O\n0.822334 0.794410 0.417161 O\n0.405173 0.822334 0.527924 O\n0.622751 0.705590 0.527924 O\n0.417161 0.822334 0.794410 O\n0.405173 0.082839 0.877249 O\n0.094827 0.972076 0.677666 O\n0.972076 0.677666 0.094827 O\n0.794410 0.417161 0.822334 O\n0.527924 0.622751 0.705590 O\n0.705590 0.527924 0.622751 O\n0.082839 0.877249 0.405173 O\n0.972076 0.794410 0.877249 O\n0.082839 0.705590 0.677666 O\n0.377249 0.294410 0.472076 O\n0.622751 0.417161 0.094827 O\n0.094827 0.622751 0.417161 O\n0.705590 0.677666 0.082839 O\n0.677666 0.094827 0.972076 O\n0.472076 0.594827 0.177666 O\n0.177666 0.472076 0.594827 O\n0.205590 0.122751 0.027924 O\n0.582839 0.905173 0.377249 O\n0.122751 0.594827 0.917161 O\n0.322334 0.917161 0.294410 O\n0.177666 0.205590 0.582839 O\n0.594827 0.177666 0.472076 O\n0.322334 0.905173 0.027924 O\n0.294410 0.322334 0.917161 O\n0.905173 0.377249 0.582839 O\n0.122751 0.027924 0.205590 O\n0.377249 0.582839 0.905173 O\n0.917161 0.294410 0.322334 O\n0.027924 0.205590 0.122751 O\n0.917161 0.122751 0.594827 O\n0.294410 0.472076 0.377249 O\n0.472076 0.377249 0.294410 O\n0.205590 0.582839 0.177666 O\n0.027924 0.322334 0.905173 O\n0.905173 0.027924 0.322334 O\n0.594827 0.917161 0.122751 O\n0.582839 0.177666 0.205590 O\n0.877249 0.972076 0.794410 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm",
"density": 5.992113520300812,
"density_atomic": 0.07825097507902747,
"volume": 1022.3514776551493,
"volume_molar": 7.695930630791631,
"formula_full": "Sm12 Fe20 O48",
"formula_reduced": "Sm3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -664.33289505,
"energy_per_atom": -8.304161188125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.23689505,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 99.9898327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.718000Z",
"spacegroup": 230
},
{
"id": "mp-6670",
"created_at": "2022-09-04T14:45:14.564281Z",
"structure_string": "Cr8 Fe12 Si12 O48\n1.0\n-5.923258 5.923258 5.923258\n5.923258 -5.923258 5.923258\n5.923258 5.923258 -5.923258\nCr Fe Si O\n8 12 12 48\ndirect\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\n0.875000 0.625000 0.250000 Fe\n0.625000 0.250000 0.875000 Fe\n0.875000 0.750000 0.625000 Fe\n0.750000 0.625000 0.875000 Fe\n0.250000 0.875000 0.625000 Fe\n0.625000 0.875000 0.750000 Fe\n0.125000 0.375000 0.750000 Fe\n0.375000 0.750000 0.125000 Fe\n0.125000 0.250000 0.375000 Fe\n0.250000 0.375000 0.125000 Fe\n0.750000 0.125000 0.375000 Fe\n0.375000 0.125000 0.250000 Fe\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\n0.691800 0.087264 0.709216 O\n0.104535 0.982583 0.691800 O\n0.709216 0.517417 0.621952 O\n0.621952 0.709216 0.517417 O\n0.878048 0.395465 0.087264 O\n0.087264 0.878048 0.395465 O\n0.982583 0.691800 0.104535 O\n0.412736 0.104535 0.621952 O\n0.395465 0.808200 0.517417 O\n0.982583 0.790784 0.878048 O\n0.104535 0.621952 0.412736 O\n0.517417 0.395465 0.808200 O\n0.790784 0.878048 0.982583 O\n0.709216 0.691800 0.087264 O\n0.087264 0.709216 0.691800 O\n0.621952 0.412736 0.104535 O\n0.790784 0.412736 0.808200 O\n0.808200 0.517417 0.395465 O\n0.808200 0.790784 0.412736 O\n0.878048 0.982583 0.790784 O\n0.412736 0.808200 0.790784 O\n0.395465 0.087264 0.878048 O\n0.691800 0.104535 0.982583 O\n0.517417 0.621952 0.709216 O\n0.308200 0.912736 0.290784 O\n0.895465 0.017417 0.308200 O\n0.290784 0.482583 0.378048 O\n0.378048 0.290784 0.482583 O\n0.121952 0.604535 0.912736 O\n0.912736 0.121952 0.604535 O\n0.017417 0.308200 0.895465 O\n0.587264 0.895465 0.378048 O\n0.604535 0.191800 0.482583 O\n0.017417 0.209216 0.121952 O\n0.895465 0.378048 0.587264 O\n0.482583 0.604535 0.191800 O\n0.209216 0.121952 0.017417 O\n0.290784 0.308200 0.912736 O\n0.912736 0.290784 0.308200 O\n0.378048 0.587264 0.895465 O\n0.209216 0.587264 0.191800 O\n0.191800 0.482583 0.604535 O\n0.191800 0.209216 0.587264 O\n0.121952 0.017417 0.209216 O\n0.587264 0.191800 0.209216 O\n0.604535 0.912736 0.121952 O\n0.308200 0.895465 0.017417 O\n0.482583 0.378048 0.290784 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Si",
"O"
],
"chemical_system": "Cr-Fe-O-Si",
"density": 4.376939516140528,
"density_atomic": 0.09623832301427133,
"volume": 831.2696802513555,
"volume_molar": 6.2575287799923185,
"formula_full": "Cr8 Fe12 Si12 O48",
"formula_reduced": "Cr2Fe3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -681.61779039,
"energy_per_atom": -8.520222379875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.57779039,
"band_gap": 2.7134,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9997603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.666000Z",
"spacegroup": 230
},
{
"id": "mp-554003",
"created_at": "2022-09-04T14:45:17.127036Z",
"structure_string": "Sr32 Li8 B24 O72\n1.0\n-7.554030 7.554030 7.554030\n7.554030 -7.554030 7.554030\n7.554030 7.554030 -7.554030\nSr Li B O\n32 8 24 72\ndirect\n0.746581 0.250000 0.996581 Sr\n0.503419 0.250000 0.753419 Sr\n0.496581 0.246581 0.250000 Sr\n0.496581 0.750000 0.246581 Sr\n0.253419 0.750000 0.003419 Sr\n0.996581 0.746581 0.250000 Sr\n0.003419 0.253419 0.750000 Sr\n0.996581 0.750000 0.746581 Sr\n0.250000 0.996581 0.746581 Sr\n0.750000 0.746581 0.996581 Sr\n0.246581 0.250000 0.496581 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.746581 0.996581 0.750000 Sr\n0.000000 0.500000 0.000000 Sr\n0.503419 0.753419 0.750000 Sr\n0.003419 0.250000 0.253419 Sr\n0.246581 0.496581 0.750000 Sr\n0.750000 0.003419 0.253419 Sr\n0.753419 0.503419 0.250000 Sr\n0.750000 0.246581 0.496581 Sr\n0.250000 0.753419 0.503419 Sr\n0.250000 0.253419 0.003419 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.750000 0.503419 0.753419 Sr\n0.253419 0.003419 0.250000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.496581 0.246581 Sr\n0.753419 0.750000 0.503419 Sr\n0.250000 0.250000 0.250000 Li\n0.000000 0.750000 0.500000 Li\n0.500000 0.000000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.250000 0.500000 Li\n0.250000 0.500000 0.000000 Li\n0.750000 0.500000 0.000000 Li\n0.500000 0.000000 0.750000 Li\n0.735099 0.250000 0.764901 B\n0.264901 0.014901 0.029803 B\n0.235099 0.470197 0.485099 B\n0.014901 0.029803 0.264901 B\n0.485099 0.235099 0.470197 B\n0.750000 0.235099 0.264901 B\n0.250000 0.985099 0.514901 B\n0.264901 0.750000 0.235099 B\n0.735099 0.985099 0.970197 B\n0.529803 0.514901 0.764901 B\n0.470197 0.485099 0.235099 B\n0.970197 0.735099 0.985099 B\n0.485099 0.750000 0.014901 B\n0.764901 0.529803 0.514901 B\n0.029803 0.264901 0.014901 B\n0.014901 0.485099 0.750000 B\n0.985099 0.970197 0.735099 B\n0.985099 0.514901 0.250000 B\n0.750000 0.014901 0.485099 B\n0.250000 0.764901 0.735099 B\n0.235099 0.264901 0.750000 B\n0.514901 0.250000 0.985099 B\n0.514901 0.764901 0.529803 B\n0.764901 0.735099 0.250000 B\n0.950566 0.901132 0.200566 O\n0.450566 0.250000 0.049434 O\n0.901080 0.759537 0.897885 O\n0.003195 0.901080 0.641543 O\n0.138348 0.740463 0.641543 O\n0.700566 0.401132 0.450566 O\n0.240463 0.638348 0.141543 O\n0.740463 0.598920 0.602115 O\n0.141543 0.401080 0.503195 O\n0.858457 0.759537 0.361652 O\n0.358457 0.861652 0.259537 O\n0.141543 0.240463 0.638348 O\n0.950566 0.549434 0.750000 O\n0.996805 0.098920 0.358457 O\n0.901132 0.200566 0.950566 O\n0.858457 0.598920 0.496805 O\n0.496805 0.138348 0.897885 O\n0.450566 0.700566 0.401132 O\n0.003195 0.602115 0.361652 O\n0.299434 0.598868 0.549434 O\n0.759537 0.361652 0.858457 O\n0.897885 0.901080 0.759537 O\n0.602115 0.361652 0.003195 O\n0.901080 0.641543 0.003195 O\n0.598868 0.549434 0.299434 O\n0.503195 0.141543 0.401080 O\n0.641543 0.138348 0.740463 O\n0.098920 0.358457 0.996805 O\n0.397885 0.259537 0.401080 O\n0.861652 0.102115 0.503195 O\n0.250000 0.049434 0.450566 O\n0.259537 0.358457 0.861652 O\n0.750000 0.950566 0.549434 O\n0.641543 0.003195 0.901080 O\n0.098868 0.799434 0.049434 O\n0.996805 0.397885 0.638348 O\n0.598920 0.496805 0.858457 O\n0.740463 0.641543 0.138348 O\n0.240463 0.102115 0.098920 O\n0.638348 0.996805 0.397885 O\n0.598920 0.602115 0.740463 O\n0.361652 0.858457 0.759537 O\n0.799434 0.250000 0.700566 O\n0.098920 0.240463 0.102115 O\n0.638348 0.141543 0.240463 O\n0.602115 0.740463 0.598920 O\n0.750000 0.299434 0.200566 O\n0.049434 0.450566 0.250000 O\n0.496805 0.858457 0.598920 O\n0.200566 0.750000 0.299434 O\n0.897885 0.496805 0.138348 O\n0.250000 0.700566 0.799434 O\n0.549434 0.299434 0.598868 O\n0.759537 0.897885 0.901080 O\n0.049434 0.098868 0.799434 O\n0.401080 0.503195 0.141543 O\n0.138348 0.897885 0.496805 O\n0.861652 0.259537 0.358457 O\n0.200566 0.950566 0.901132 O\n0.299434 0.200566 0.750000 O\n0.503195 0.861652 0.102115 O\n0.358457 0.996805 0.098920 O\n0.102115 0.503195 0.861652 O\n0.397885 0.638348 0.996805 O\n0.259537 0.401080 0.397885 O\n0.401132 0.450566 0.700566 O\n0.700566 0.799434 0.250000 O\n0.401080 0.397885 0.259537 O\n0.102115 0.098920 0.240463 O\n0.549434 0.750000 0.950566 O\n0.799434 0.049434 0.098868 O\n0.361652 0.003195 0.602115 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Sr",
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O-Sr",
"density": 4.113022502186309,
"density_atomic": 0.07887562277359951,
"volume": 1724.2336125873433,
"volume_molar": 7.634983469209036,
"formula_full": "Sr32 Li8 B24 O72",
"formula_reduced": "Sr4Li(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1013.37966787,
"energy_per_atom": -7.451321087279412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -963.91566787,
"band_gap": 4.1874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0975461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.076000Z",
"spacegroup": 230
},
{
"id": "mp-1208701",
"created_at": "2022-09-04T14:45:17.110428Z",
"structure_string": "Sr12 Lu8 O48\n1.0\n-7.261080 7.261080 7.261080\n7.261080 -7.261080 7.261080\n7.261080 7.261080 -7.261080\nSr Lu O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\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\n0.435999 0.369268 0.299845 O\n0.564001 0.630732 0.700155 O\n0.569423 0.136153 0.200155 O\n0.930577 0.130732 0.566730 O\n0.299845 0.435999 0.369268 O\n0.363847 0.930577 0.299845 O\n0.430577 0.863847 0.799845 O\n0.069423 0.869268 0.433270 O\n0.700155 0.564001 0.630732 O\n0.636153 0.069423 0.700155 O\n0.064001 0.363847 0.933270 O\n0.200155 0.569423 0.136153 O\n0.130732 0.064001 0.200155 O\n0.935999 0.636153 0.066730 O\n0.799845 0.430577 0.863847 O\n0.869268 0.935999 0.799845 O\n0.566730 0.930577 0.130732 O\n0.136153 0.435999 0.566730 O\n0.433270 0.069423 0.869268 O\n0.863847 0.564001 0.433270 O\n0.933270 0.064001 0.363847 O\n0.369268 0.569423 0.933270 O\n0.066730 0.935999 0.636153 O\n0.630732 0.430577 0.066730 O\n0.369268 0.299845 0.435999 O\n0.569423 0.933270 0.369268 O\n0.630732 0.700155 0.564001 O\n0.430577 0.066730 0.630732 O\n0.130732 0.566730 0.930577 O\n0.064001 0.200155 0.130732 O\n0.869268 0.433270 0.069423 O\n0.935999 0.799845 0.869268 O\n0.363847 0.933270 0.064001 O\n0.930577 0.299845 0.363847 O\n0.636153 0.066730 0.935999 O\n0.069423 0.700155 0.636153 O\n0.136153 0.200155 0.569423 O\n0.435999 0.566730 0.136153 O\n0.863847 0.799845 0.430577 O\n0.564001 0.433270 0.863847 O\n0.299845 0.363847 0.930577 O\n0.700155 0.636153 0.069423 O\n0.200155 0.130732 0.064001 O\n0.799845 0.869268 0.935999 O\n0.933270 0.369268 0.569423 O\n0.066730 0.630732 0.430577 O\n0.566730 0.136153 0.435999 O\n0.433270 0.863847 0.564001 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Lu",
"O"
],
"chemical_system": "Lu-O-Sr",
"density": 3.4908105267698923,
"density_atomic": 0.0444063682731089,
"volume": 1531.3118961178068,
"volume_molar": 13.561434979241074,
"formula_full": "Sr12 Lu8 O48",
"formula_reduced": "Sr3Lu2O12",
"formula_anonymous": "A2B3C12",
"energy": -418.41268608,
"energy_per_atom": -6.153127736470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.43668608,
"band_gap": 0.0815999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0034091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.142000Z",
"spacegroup": 230
},
{
"id": "mp-1207946",
"created_at": "2022-09-04T14:45:17.242998Z",
"structure_string": "Y12 In8 Ga12 O48\n1.0\n-6.365582 6.365582 6.365582\n6.365582 -6.365582 6.365582\n6.365582 6.365582 -6.365582\nY In Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\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 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\n0.467163 0.370106 0.281975 O\n0.532837 0.629894 0.718025 O\n0.588131 0.185188 0.218025 O\n0.911869 0.129894 0.597057 O\n0.281975 0.467163 0.370106 O\n0.314812 0.911869 0.281975 O\n0.411869 0.814812 0.781975 O\n0.088131 0.870106 0.402943 O\n0.718025 0.532837 0.629894 O\n0.685188 0.088131 0.718025 O\n0.032837 0.314812 0.902943 O\n0.218025 0.588131 0.185188 O\n0.129894 0.032837 0.218025 O\n0.967163 0.685188 0.097057 O\n0.781975 0.411869 0.814812 O\n0.870106 0.967163 0.781975 O\n0.597057 0.911869 0.129894 O\n0.185188 0.467163 0.597057 O\n0.402943 0.088131 0.870106 O\n0.814812 0.532837 0.402943 O\n0.902943 0.032837 0.314812 O\n0.370106 0.588131 0.902943 O\n0.097057 0.967163 0.685188 O\n0.629894 0.411869 0.097057 O\n0.370106 0.281975 0.467163 O\n0.588131 0.902943 0.370106 O\n0.629894 0.718025 0.532837 O\n0.411869 0.097057 0.629894 O\n0.129894 0.597057 0.911869 O\n0.032837 0.218025 0.129894 O\n0.870106 0.402943 0.088131 O\n0.967163 0.781975 0.870106 O\n0.314812 0.902943 0.032837 O\n0.911869 0.281975 0.314812 O\n0.685188 0.097057 0.967163 O\n0.088131 0.718025 0.685188 O\n0.185188 0.218025 0.588131 O\n0.467163 0.597057 0.185188 O\n0.814812 0.781975 0.411869 O\n0.532837 0.402943 0.814812 O\n0.281975 0.314812 0.911869 O\n0.718025 0.685188 0.088131 O\n0.218025 0.129894 0.032837 O\n0.781975 0.870106 0.967163 O\n0.902943 0.370106 0.588131 O\n0.097057 0.629894 0.411869 O\n0.597057 0.185188 0.467163 O\n0.402943 0.814812 0.532837 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"In",
"Ga",
"O"
],
"chemical_system": "Ga-In-O-Y",
"density": 5.7779879451927565,
"density_atomic": 0.07753818745842876,
"volume": 1031.7496787359275,
"volume_molar": 7.766677243040668,
"formula_full": "Y12 In8 Ga12 O48",
"formula_reduced": "Y3In2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -603.45591119,
"energy_per_atom": -7.543198889875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.47991119,
"band_gap": 2.7191,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.922000Z",
"spacegroup": 230
},
{
"id": "mp-3800",
"created_at": "2022-09-04T14:45:18.106465Z",
"structure_string": "Yb12 Al20 O48\n1.0\n-6.054474 6.054474 6.054474\n6.054474 -6.054474 6.054474\n6.054474 6.054474 -6.054474\nYb Al O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Yb\n0.875000 0.625000 0.250000 Yb\n0.625000 0.875000 0.750000 Yb\n0.250000 0.875000 0.625000 Yb\n0.750000 0.625000 0.875000 Yb\n0.625000 0.250000 0.875000 Yb\n0.125000 0.250000 0.375000 Yb\n0.125000 0.375000 0.750000 Yb\n0.375000 0.125000 0.250000 Yb\n0.750000 0.125000 0.375000 Yb\n0.250000 0.375000 0.125000 Yb\n0.375000 0.750000 0.125000 Yb\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.750000 0.375000 0.625000 Al\n0.125000 0.875000 0.250000 Al\n0.250000 0.125000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.375000 0.250000 0.625000 Al\n0.875000 0.125000 0.750000 Al\n0.625000 0.375000 0.250000 Al\n0.750000 0.875000 0.125000 Al\n0.250000 0.625000 0.375000 Al\n0.625000 0.750000 0.375000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.885606 0.402208 0.082197 O\n0.082197 0.885606 0.402208 O\n0.696591 0.516602 0.614394 O\n0.679989 0.097792 0.983398 O\n0.516602 0.402208 0.820011 O\n0.417803 0.820011 0.803409 O\n0.082197 0.696591 0.679989 O\n0.402208 0.082197 0.885606 O\n0.983398 0.803409 0.885606 O\n0.679989 0.082197 0.696591 O\n0.402208 0.820011 0.516602 O\n0.097792 0.614394 0.417803 O\n0.614394 0.417803 0.097792 O\n0.696591 0.679989 0.082197 O\n0.885606 0.983398 0.803409 O\n0.803409 0.885606 0.983398 O\n0.820011 0.516602 0.402208 O\n0.614394 0.696591 0.516602 O\n0.820011 0.803409 0.417803 O\n0.016602 0.196591 0.114394 O\n0.983398 0.679989 0.097792 O\n0.097792 0.983398 0.679989 O\n0.803409 0.417803 0.820011 O\n0.417803 0.097792 0.614394 O\n0.114394 0.597792 0.917803 O\n0.917803 0.114394 0.597792 O\n0.303409 0.483398 0.385606 O\n0.320011 0.902208 0.016602 O\n0.483398 0.597792 0.179989 O\n0.582197 0.179989 0.196591 O\n0.917803 0.303409 0.320011 O\n0.597792 0.917803 0.114394 O\n0.582197 0.902208 0.385606 O\n0.196591 0.582197 0.179989 O\n0.902208 0.016602 0.320011 O\n0.483398 0.385606 0.303409 O\n0.016602 0.320011 0.902208 O\n0.179989 0.196591 0.582197 O\n0.385606 0.303409 0.483398 O\n0.179989 0.483398 0.597792 O\n0.196591 0.114394 0.016602 O\n0.114394 0.016602 0.196591 O\n0.303409 0.320011 0.917803 O\n0.385606 0.582197 0.902208 O\n0.902208 0.385606 0.582197 O\n0.597792 0.179989 0.483398 O\n0.320011 0.917803 0.303409 O\n0.516602 0.614394 0.696591 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Yb",
"Al",
"O"
],
"chemical_system": "Al-O-Yb",
"density": 6.329956490889904,
"density_atomic": 0.09011575800206552,
"volume": 887.7470685888959,
"volume_molar": 6.682672257899632,
"formula_full": "Yb12 Al20 O48",
"formula_reduced": "Yb3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -588.70080318,
"energy_per_atom": -7.35876003975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.72480318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0018916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.830000Z",
"spacegroup": 230
},
{
"id": "mp-1328088",
"created_at": "2022-09-04T14:45:18.654759Z",
"structure_string": "Al8 Si12 W12 O48\n1.0\n-5.888346 5.888346 5.888346\n5.888346 -5.888346 5.888346\n5.888346 5.888346 -5.888346\nAl Si W O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Al\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 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.750000 0.625000 W\n0.875000 0.625000 0.250000 W\n0.625000 0.875000 0.750000 W\n0.250000 0.875000 0.625000 W\n0.750000 0.625000 0.875000 W\n0.625000 0.250000 0.875000 W\n0.125000 0.250000 0.375000 W\n0.125000 0.375000 0.750000 W\n0.375000 0.125000 0.250000 W\n0.750000 0.125000 0.375000 W\n0.250000 0.375000 0.125000 W\n0.375000 0.750000 0.125000 W\n0.592353 0.902807 0.389271 O\n0.389271 0.592353 0.902807 O\n0.296918 0.310454 0.907647 O\n0.486464 0.597193 0.189546 O\n0.310454 0.902807 0.013536 O\n0.110729 0.013536 0.203082 O\n0.389271 0.296918 0.486464 O\n0.902807 0.389271 0.592353 O\n0.189546 0.203082 0.592353 O\n0.486464 0.389271 0.296918 O\n0.902807 0.013536 0.310454 O\n0.597193 0.907647 0.110729 O\n0.907647 0.110729 0.597193 O\n0.296918 0.486464 0.389271 O\n0.592353 0.189546 0.203082 O\n0.203082 0.592353 0.189546 O\n0.013536 0.310454 0.902807 O\n0.907647 0.296918 0.310454 O\n0.013536 0.203082 0.110729 O\n0.810454 0.796918 0.407647 O\n0.310454 0.907647 0.296918 O\n0.597193 0.189546 0.486464 O\n0.203082 0.110729 0.013536 O\n0.110729 0.597193 0.907647 O\n0.407647 0.097193 0.610729 O\n0.610729 0.407647 0.097193 O\n0.703082 0.689546 0.092353 O\n0.513536 0.402807 0.810454 O\n0.689546 0.097193 0.986464 O\n0.889271 0.986464 0.796918 O\n0.610729 0.703082 0.513536 O\n0.097193 0.610729 0.407647 O\n0.889271 0.402807 0.092353 O\n0.796918 0.889271 0.986464 O\n0.402807 0.810454 0.513536 O\n0.689546 0.092353 0.703082 O\n0.810454 0.513536 0.402807 O\n0.986464 0.796918 0.889271 O\n0.092353 0.703082 0.689546 O\n0.986464 0.689546 0.097193 O\n0.796918 0.407647 0.810454 O\n0.407647 0.810454 0.796918 O\n0.703082 0.513536 0.610729 O\n0.092353 0.889271 0.402807 O\n0.402807 0.092353 0.889271 O\n0.097193 0.986464 0.689546 O\n0.513536 0.610729 0.703082 O\n0.189546 0.486464 0.597193 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Si",
"W",
"O"
],
"chemical_system": "Al-O-Si-W",
"density": 7.171432614802856,
"density_atomic": 0.09796028316271359,
"volume": 816.6575005415075,
"volume_molar": 6.147533026213418,
"formula_full": "Al8 Si12 W12 O48",
"formula_reduced": "Al2Si3(WO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -654.32133813,
"energy_per_atom": -8.179016726625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.08933813,
"band_gap": 0.1159999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9994891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.936000Z",
"spacegroup": 230
},
{
"id": "mp-1328703",
"created_at": "2022-09-04T14:45:19.679383Z",
"structure_string": "Mg12 Si12 Sn8 O48\n1.0\n-6.116602 6.116602 6.116602\n6.116602 -6.116602 6.116602\n6.116602 6.116602 -6.116602\nMg Si Sn O\n12 12 8 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\n0.125000 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 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.596948 0.894864 0.369862 O\n0.369862 0.596948 0.894864 O\n0.272914 0.297916 0.903052 O\n0.474999 0.605136 0.202084 O\n0.297916 0.894864 0.025001 O\n0.130138 0.025001 0.227086 O\n0.369862 0.272914 0.474999 O\n0.894864 0.369862 0.596948 O\n0.202084 0.227086 0.596948 O\n0.474999 0.369862 0.272914 O\n0.894864 0.025001 0.297916 O\n0.605136 0.903052 0.130138 O\n0.903052 0.130138 0.605136 O\n0.272914 0.474999 0.369862 O\n0.596948 0.202084 0.227086 O\n0.227086 0.596948 0.202084 O\n0.025001 0.297916 0.894864 O\n0.903052 0.272914 0.297916 O\n0.025001 0.227086 0.130138 O\n0.797916 0.772914 0.403052 O\n0.202084 0.474999 0.605136 O\n0.605136 0.202084 0.474999 O\n0.227086 0.130138 0.025001 O\n0.130138 0.605136 0.903052 O\n0.403052 0.105136 0.630138 O\n0.630138 0.403052 0.105136 O\n0.727086 0.702084 0.096948 O\n0.525001 0.394864 0.797916 O\n0.702084 0.105136 0.974999 O\n0.869862 0.974999 0.772914 O\n0.630138 0.727086 0.525001 O\n0.105136 0.630138 0.403052 O\n0.869862 0.394864 0.096948 O\n0.772914 0.869862 0.974999 O\n0.394864 0.797916 0.525001 O\n0.702084 0.096948 0.727086 O\n0.797916 0.525001 0.394864 O\n0.974999 0.772914 0.869862 O\n0.096948 0.727086 0.702084 O\n0.974999 0.702084 0.105136 O\n0.772914 0.403052 0.797916 O\n0.403052 0.797916 0.772914 O\n0.727086 0.525001 0.630138 O\n0.096948 0.869862 0.394864 O\n0.394864 0.096948 0.869862 O\n0.105136 0.974999 0.702084 O\n0.525001 0.630138 0.727086 O\n0.297916 0.903052 0.272914 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 4.256463025211425,
"density_atomic": 0.08739756412306586,
"volume": 915.3573191965712,
"volume_molar": 6.890513277372502,
"formula_full": "Mg12 Si12 Sn8 O48",
"formula_reduced": "Mg3Si3(SnO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -565.47231693,
"energy_per_atom": -7.068403961625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.49631693,
"band_gap": 0.1970999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0134465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.100000Z",
"spacegroup": 230
},
{
"id": "mp-1214159",
"created_at": "2022-09-04T14:45:19.780215Z",
"structure_string": "Ca12 Ga12 Sn8 O48\n1.0\n-6.386048 6.386048 6.386048\n6.386048 -6.386048 6.386048\n6.386048 6.386048 -6.386048\nCa Ga Sn O\n12 12 8 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\n0.250000 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\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.477089 0.377437 0.295625 O\n0.522911 0.622563 0.704375 O\n0.581812 0.181464 0.204375 O\n0.918188 0.122563 0.599652 O\n0.295625 0.477089 0.377437 O\n0.318536 0.918188 0.295625 O\n0.418188 0.818536 0.795625 O\n0.081812 0.877437 0.400348 O\n0.704375 0.522911 0.622563 O\n0.681464 0.081812 0.704375 O\n0.022911 0.318536 0.900348 O\n0.204375 0.581812 0.181464 O\n0.122563 0.022911 0.204375 O\n0.977089 0.681464 0.099652 O\n0.795625 0.418188 0.818536 O\n0.877437 0.977089 0.795625 O\n0.599652 0.918188 0.122563 O\n0.181464 0.477089 0.599652 O\n0.400348 0.081812 0.877437 O\n0.818536 0.522911 0.400348 O\n0.900348 0.022911 0.318536 O\n0.377437 0.581812 0.900348 O\n0.099652 0.977089 0.681464 O\n0.622563 0.418188 0.099652 O\n0.377437 0.295625 0.477089 O\n0.581812 0.900348 0.377437 O\n0.622563 0.704375 0.522911 O\n0.418188 0.099652 0.622563 O\n0.122563 0.599652 0.918188 O\n0.022911 0.204375 0.122563 O\n0.877437 0.400348 0.081812 O\n0.977089 0.795625 0.877437 O\n0.318536 0.900348 0.022911 O\n0.918188 0.295625 0.318536 O\n0.681464 0.099652 0.977089 O\n0.081812 0.704375 0.681464 O\n0.181464 0.204375 0.581812 O\n0.477089 0.599652 0.181464 O\n0.818536 0.795625 0.418188 O\n0.522911 0.400348 0.818536 O\n0.295625 0.318536 0.918188 O\n0.704375 0.681464 0.081812 O\n0.204375 0.122563 0.022911 O\n0.795625 0.877437 0.977089 O\n0.900348 0.377437 0.581812 O\n0.099652 0.622563 0.418188 O\n0.599652 0.181464 0.477089 O\n0.400348 0.818536 0.522911 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Sn",
"O"
],
"chemical_system": "Ca-Ga-O-Sn",
"density": 4.838256926177559,
"density_atomic": 0.07679509112107366,
"volume": 1041.7332518542564,
"volume_molar": 7.841830346298579,
"formula_full": "Ca12 Ga12 Sn8 O48",
"formula_reduced": "Ca3Ga3(SnO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -534.8961934199999,
"energy_per_atom": -6.686202417749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.9201934199999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7302796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.558000Z",
"spacegroup": 230
}
]
}