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=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=23",
"results": [
{
"id": "mp-570845",
"created_at": "2022-09-04T14:42:51.850482Z",
"structure_string": "Zn8 Ga24 Ni24\n1.0\n-5.730893 5.730893 5.730893\n5.730893 -5.730893 5.730893\n5.730893 5.730893 -5.730893\nZn Ga Ni\n8 24 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.511333 0.761333 Ga\n0.750000 0.238667 0.488667 Ga\n0.761333 0.750000 0.511333 Ga\n0.511333 0.250000 0.761333 Ga\n0.011333 0.250000 0.261333 Ga\n0.738667 0.988667 0.750000 Ga\n0.511333 0.761333 0.750000 Ga\n0.238667 0.250000 0.488667 Ga\n0.011333 0.261333 0.750000 Ga\n0.250000 0.761333 0.511333 Ga\n0.988667 0.738667 0.250000 Ga\n0.238667 0.488667 0.750000 Ga\n0.250000 0.261333 0.011333 Ga\n0.261333 0.750000 0.011333 Ga\n0.488667 0.750000 0.238667 Ga\n0.761333 0.511333 0.250000 Ga\n0.750000 0.738667 0.988667 Ga\n0.750000 0.011333 0.261333 Ga\n0.250000 0.988667 0.738667 Ga\n0.261333 0.011333 0.250000 Ga\n0.988667 0.750000 0.738667 Ga\n0.250000 0.488667 0.238667 Ga\n0.738667 0.250000 0.988667 Ga\n0.488667 0.238667 0.250000 Ga\n0.007990 0.015979 0.757990 Ni\n0.507990 0.750000 0.992010 Ni\n0.015979 0.757990 0.007990 Ni\n0.242010 0.992010 0.984021 Ni\n0.750000 0.992010 0.507990 Ni\n0.250000 0.742010 0.757990 Ni\n0.757990 0.007990 0.015979 Ni\n0.742010 0.757990 0.250000 Ni\n0.984021 0.242010 0.992010 Ni\n0.750000 0.257990 0.242010 Ni\n0.007990 0.492010 0.250000 Ni\n0.492010 0.250000 0.007990 Ni\n0.992010 0.984021 0.242010 Ni\n0.257990 0.515979 0.507990 Ni\n0.507990 0.257990 0.515979 Ni\n0.242010 0.750000 0.257990 Ni\n0.515979 0.507990 0.257990 Ni\n0.492010 0.742010 0.484021 Ni\n0.992010 0.507990 0.750000 Ni\n0.757990 0.250000 0.742010 Ni\n0.257990 0.242010 0.750000 Ni\n0.484021 0.492010 0.742010 Ni\n0.250000 0.007990 0.492010 Ni\n0.742010 0.484021 0.492010 Ni\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Zn",
"density": 7.95169055816349,
"density_atomic": 0.07438084980244533,
"volume": 752.8819601918417,
"volume_molar": 8.096359178464263,
"formula_full": "Zn8 Ga24 Ni24",
"formula_reduced": "Zn(GaNi)3",
"formula_anonymous": "AB3C3",
"energy": -242.37914282,
"energy_per_atom": -4.3281989789285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.37914282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.960000Z",
"spacegroup": 230
},
{
"id": "mp-772195",
"created_at": "2022-09-04T14:42:52.958339Z",
"structure_string": "Dy12 Al20 O48\n1.0\n-6.058113 6.058113 6.058113\n6.058113 -6.058113 6.058113\n6.058113 6.058113 -6.058113\nDy Al O\n12 20 48\ndirect\n0.875000 0.625000 0.250000 Dy\n0.375000 0.750000 0.125000 Dy\n0.250000 0.375000 0.125000 Dy\n0.875000 0.750000 0.625000 Dy\n0.750000 0.125000 0.375000 Dy\n0.375000 0.125000 0.250000 Dy\n0.625000 0.875000 0.750000 Dy\n0.250000 0.875000 0.625000 Dy\n0.125000 0.250000 0.375000 Dy\n0.750000 0.625000 0.875000 Dy\n0.625000 0.250000 0.875000 Dy\n0.125000 0.375000 0.750000 Dy\n0.750000 0.875000 0.125000 Al\n0.500000 0.500000 0.000000 Al\n0.875000 0.250000 0.125000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.625000 0.750000 0.375000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.625000 0.375000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.375000 0.625000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.375000 0.250000 0.625000 Al\n0.000000 0.000000 0.500000 Al\n0.125000 0.750000 0.875000 Al\n0.250000 0.125000 0.875000 Al\n0.979725 0.679491 0.098353 O\n0.598353 0.918862 0.118628 O\n0.320509 0.901647 0.020275 O\n0.699766 0.679491 0.081138 O\n0.881372 0.401647 0.081138 O\n0.618628 0.418862 0.098353 O\n0.479725 0.598353 0.179491 O\n0.820509 0.800234 0.418862 O\n0.581138 0.901647 0.381372 O\n0.320509 0.918862 0.300234 O\n0.918862 0.300234 0.320509 O\n0.199766 0.118628 0.020275 O\n0.199766 0.581138 0.179491 O\n0.581138 0.179491 0.199766 O\n0.820509 0.520275 0.401647 O\n0.901647 0.020275 0.320509 O\n0.479725 0.381372 0.300234 O\n0.020275 0.199766 0.118628 O\n0.618628 0.699766 0.520275 O\n0.081138 0.881372 0.401647 O\n0.401647 0.820509 0.520275 O\n0.300234 0.479725 0.381372 O\n0.901647 0.381372 0.581138 O\n0.118628 0.020275 0.199766 O\n0.881372 0.979725 0.800234 O\n0.098353 0.618628 0.418862 O\n0.699766 0.520275 0.618628 O\n0.598353 0.179491 0.479725 O\n0.918862 0.118628 0.598353 O\n0.381372 0.300234 0.479725 O\n0.979725 0.800234 0.881372 O\n0.520275 0.618628 0.699766 O\n0.098353 0.979725 0.679491 O\n0.179491 0.479725 0.598353 O\n0.418862 0.820509 0.800234 O\n0.800234 0.418862 0.820509 O\n0.800234 0.881372 0.979725 O\n0.081138 0.699766 0.679491 O\n0.679491 0.081138 0.699766 O\n0.418862 0.098353 0.618628 O\n0.179491 0.199766 0.581138 O\n0.520275 0.401647 0.820509 O\n0.381372 0.581138 0.901647 O\n0.118628 0.598353 0.918862 O\n0.300234 0.320509 0.918862 O\n0.679491 0.098353 0.979725 O\n0.401647 0.081138 0.881372 O\n0.020275 0.320509 0.901647 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Al",
"O"
],
"chemical_system": "Al-Dy-O",
"density": 6.08240053786561,
"density_atomic": 0.08995346276241666,
"volume": 889.3487537138448,
"volume_molar": 6.694729224494183,
"formula_full": "Dy12 Al20 O48",
"formula_reduced": "Dy3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -663.61118442,
"energy_per_atom": -8.295139805249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.63518442,
"band_gap": 4.5685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.317000Z",
"spacegroup": 230
},
{
"id": "mp-24126",
"created_at": "2022-09-04T14:42:55.649272Z",
"structure_string": "Sr12 Al8 H48 O48\n1.0\n-6.601776 6.601776 6.601776\n6.601776 -6.601776 6.601776\n6.601776 6.601776 -6.601776\nSr Al H O\n12 8 48 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.125000 0.375000 Sr\n0.375000 0.125000 0.250000 Sr\n0.375000 0.750000 0.125000 Sr\n0.125000 0.375000 0.750000 Sr\n0.125000 0.250000 0.375000 Sr\n0.625000 0.250000 0.875000 Sr\n0.750000 0.625000 0.875000 Sr\n0.250000 0.875000 0.625000 Sr\n0.625000 0.875000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.875000 0.750000 0.625000 Sr\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\n0.749263 0.808486 0.361285 H\n0.361285 0.749263 0.808486 H\n0.112022 0.059223 0.750737 H\n0.552799 0.691514 0.440777 H\n0.059223 0.808486 0.947201 H\n0.138715 0.947201 0.387978 H\n0.361285 0.112022 0.552799 H\n0.808486 0.361285 0.749263 H\n0.440777 0.387978 0.749263 H\n0.552799 0.361285 0.112022 H\n0.808486 0.947201 0.059223 H\n0.691514 0.750737 0.138715 H\n0.750737 0.138715 0.691514 H\n0.112022 0.552799 0.361285 H\n0.749263 0.440777 0.387978 H\n0.387978 0.749263 0.440777 H\n0.947201 0.059223 0.808486 H\n0.750737 0.112022 0.059223 H\n0.947201 0.387978 0.138715 H\n0.440777 0.552799 0.691514 H\n0.387978 0.138715 0.947201 H\n0.138715 0.691514 0.750737 H\n0.250737 0.191514 0.638715 H\n0.638715 0.250737 0.191514 H\n0.887978 0.940777 0.249263 H\n0.447201 0.308486 0.559223 H\n0.940777 0.191514 0.052799 H\n0.861285 0.052799 0.612022 H\n0.638715 0.887978 0.447201 H\n0.191514 0.638715 0.250737 H\n0.559223 0.612022 0.250737 H\n0.447201 0.638715 0.887978 H\n0.191514 0.052799 0.940777 H\n0.308486 0.249263 0.861285 H\n0.249263 0.861285 0.308486 H\n0.887978 0.447201 0.638715 H\n0.250737 0.559223 0.612022 H\n0.612022 0.250737 0.559223 H\n0.052799 0.940777 0.191514 H\n0.249263 0.887978 0.940777 H\n0.052799 0.612022 0.861285 H\n0.559223 0.447201 0.308486 H\n0.940777 0.249263 0.887978 H\n0.308486 0.559223 0.447201 H\n0.612022 0.861285 0.052799 H\n0.861285 0.308486 0.249263 H\n0.059223 0.750737 0.112022 H\n0.691514 0.440777 0.552799 H\n0.163423 0.479483 0.587470 O\n0.020517 0.183940 0.107987 O\n0.924047 0.316060 0.336577 O\n0.020517 0.336577 0.912530 O\n0.183940 0.575953 0.163423 O\n0.575953 0.163423 0.183940 O\n0.316060 0.479483 0.392013 O\n0.924047 0.107987 0.587470 O\n0.587470 0.924047 0.107987 O\n0.912530 0.020517 0.336577 O\n0.587470 0.163423 0.479483 O\n0.163423 0.183940 0.575953 O\n0.912530 0.392013 0.575953 O\n0.392013 0.316060 0.479483 O\n0.107987 0.020517 0.183940 O\n0.336577 0.912530 0.020517 O\n0.479483 0.587470 0.163423 O\n0.316060 0.336577 0.924047 O\n0.392013 0.575953 0.912530 O\n0.575953 0.912530 0.392013 O\n0.183940 0.107987 0.020517 O\n0.107987 0.587470 0.924047 O\n0.424047 0.087470 0.607987 O\n0.607987 0.424047 0.087470 O\n0.683940 0.663423 0.075953 O\n0.520517 0.412530 0.836577 O\n0.663423 0.087470 0.979483 O\n0.892013 0.979483 0.816060 O\n0.607987 0.683940 0.520517 O\n0.087470 0.607987 0.424047 O\n0.836577 0.816060 0.424047 O\n0.520517 0.607987 0.683940 O\n0.087470 0.979483 0.663423 O\n0.412530 0.075953 0.892013 O\n0.075953 0.892013 0.412530 O\n0.683940 0.520517 0.607987 O\n0.424047 0.836577 0.816060 O\n0.816060 0.424047 0.836577 O\n0.979483 0.663423 0.087470 O\n0.075953 0.683940 0.663423 O\n0.979483 0.816060 0.892013 O\n0.836577 0.520517 0.412530 O\n0.663423 0.075953 0.683940 O\n0.412530 0.836577 0.520517 O\n0.816060 0.892013 0.979483 O\n0.892013 0.412530 0.075953 O\n0.336577 0.924047 0.316060 O\n0.479483 0.392013 0.316060 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Sr",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O-Sr",
"density": 3.0062867548506613,
"density_atomic": 0.10078958206231176,
"volume": 1150.9126005531466,
"volume_molar": 5.974963519817847,
"formula_full": "Sr12 Al8 H48 O48",
"formula_reduced": "Sr3Al2(HO)12",
"formula_anonymous": "A2B3C12D12",
"energy": -693.3225044,
"energy_per_atom": -5.9769181413793095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -660.3465044,
"band_gap": 3.8993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.062137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.405000Z",
"spacegroup": 230
},
{
"id": "mp-560768",
"created_at": "2022-09-04T14:42:56.670741Z",
"structure_string": "Na8 Sr32 B24 O72\n1.0\n-7.656743 7.656743 7.656743\n7.656743 -7.656743 7.656743\n7.656743 7.656743 -7.656743\nNa Sr B O\n8 32 24 72\ndirect\n0.500000 0.000000 0.250000 Na\n0.250000 0.500000 0.000000 Na\n0.500000 0.000000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.250000 0.500000 Na\n0.000000 0.750000 0.500000 Na\n0.750000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Sr\n0.253197 0.003197 0.250000 Sr\n0.003197 0.250000 0.253197 Sr\n0.996803 0.746803 0.250000 Sr\n0.753197 0.503197 0.250000 Sr\n0.753197 0.750000 0.503197 Sr\n0.750000 0.503197 0.753197 Sr\n0.496803 0.246803 0.250000 Sr\n0.746803 0.250000 0.996803 Sr\n0.250000 0.496803 0.246803 Sr\n0.750000 0.003197 0.253197 Sr\n0.750000 0.246803 0.496803 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.246803 0.250000 0.496803 Sr\n0.253197 0.750000 0.003197 Sr\n0.496803 0.750000 0.246803 Sr\n0.250000 0.996803 0.746803 Sr\n0.250000 0.253197 0.003197 Sr\n0.246803 0.496803 0.750000 Sr\n0.000000 0.500000 0.500000 Sr\n0.503197 0.753197 0.750000 Sr\n0.003197 0.253197 0.750000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.503197 0.250000 0.753197 Sr\n0.000000 0.000000 0.000000 Sr\n0.996803 0.750000 0.746803 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.746803 0.996803 Sr\n0.250000 0.753197 0.503197 Sr\n0.746803 0.996803 0.750000 Sr\n0.488216 0.750000 0.011784 B\n0.261784 0.011784 0.023569 B\n0.023569 0.261784 0.011784 B\n0.238216 0.261784 0.750000 B\n0.523569 0.511784 0.761784 B\n0.738216 0.250000 0.761784 B\n0.988216 0.511784 0.250000 B\n0.738216 0.988216 0.976431 B\n0.761784 0.523569 0.511784 B\n0.238216 0.476431 0.488216 B\n0.750000 0.238216 0.261784 B\n0.250000 0.761784 0.738216 B\n0.476431 0.488216 0.238216 B\n0.761784 0.738216 0.250000 B\n0.988216 0.976431 0.738216 B\n0.511784 0.761784 0.523569 B\n0.261784 0.750000 0.238216 B\n0.488216 0.238216 0.476431 B\n0.011784 0.023569 0.261784 B\n0.011784 0.488216 0.750000 B\n0.750000 0.011784 0.488216 B\n0.511784 0.250000 0.988216 B\n0.976431 0.738216 0.988216 B\n0.250000 0.988216 0.511784 B\n0.103539 0.801770 0.051770 O\n0.596736 0.736993 0.591719 O\n0.236993 0.096736 0.091719 O\n0.994983 0.403264 0.640257 O\n0.908281 0.645274 0.005017 O\n0.596736 0.359743 0.005017 O\n0.903264 0.908281 0.763007 O\n0.494983 0.140257 0.903264 O\n0.645274 0.140257 0.736993 O\n0.505017 0.145274 0.408281 O\n0.640257 0.145274 0.236993 O\n0.763007 0.359743 0.854726 O\n0.263007 0.354726 0.859743 O\n0.801770 0.250000 0.698230 O\n0.903264 0.494983 0.140257 O\n0.198230 0.948230 0.896461 O\n0.301770 0.198230 0.750000 O\n0.854726 0.591719 0.494983 O\n0.591719 0.596736 0.736993 O\n0.750000 0.948230 0.551770 O\n0.494983 0.854726 0.591719 O\n0.236993 0.640257 0.145274 O\n0.551770 0.301770 0.603539 O\n0.096736 0.091719 0.236993 O\n0.403264 0.640257 0.994983 O\n0.551770 0.750000 0.948230 O\n0.051770 0.448230 0.250000 O\n0.448230 0.250000 0.051770 O\n0.948230 0.896461 0.198230 O\n0.250000 0.698230 0.801770 O\n0.145274 0.408281 0.505017 O\n0.591719 0.494983 0.854726 O\n0.354726 0.994983 0.091719 O\n0.763007 0.903264 0.908281 O\n0.603539 0.551770 0.301770 O\n0.640257 0.994983 0.403264 O\n0.005017 0.596736 0.359743 O\n0.736993 0.591719 0.596736 O\n0.698230 0.801770 0.250000 O\n0.198230 0.750000 0.301770 O\n0.396461 0.448230 0.698230 O\n0.908281 0.763007 0.903264 O\n0.896461 0.198230 0.948230 O\n0.645274 0.005017 0.908281 O\n0.140257 0.903264 0.494983 O\n0.091719 0.354726 0.994983 O\n0.354726 0.859743 0.263007 O\n0.948230 0.551770 0.750000 O\n0.359743 0.005017 0.596736 O\n0.408281 0.403264 0.263007 O\n0.736993 0.645274 0.140257 O\n0.096736 0.505017 0.859743 O\n0.698230 0.396461 0.448230 O\n0.250000 0.051770 0.448230 O\n0.859743 0.096736 0.505017 O\n0.145274 0.236993 0.640257 O\n0.750000 0.301770 0.198230 O\n0.359743 0.854726 0.763007 O\n0.448230 0.698230 0.396461 O\n0.408281 0.505017 0.145274 O\n0.801770 0.051770 0.103539 O\n0.403264 0.263007 0.408281 O\n0.091719 0.236993 0.096736 O\n0.505017 0.859743 0.096736 O\n0.140257 0.736993 0.645274 O\n0.854726 0.763007 0.359743 O\n0.005017 0.908281 0.645274 O\n0.263007 0.408281 0.403264 O\n0.051770 0.103539 0.801770 O\n0.994983 0.091719 0.354726 O\n0.859743 0.263007 0.354726 O\n0.301770 0.603539 0.551770 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Na",
"Sr",
"B",
"O"
],
"chemical_system": "B-Na-O-Sr",
"density": 4.068445706036288,
"density_atomic": 0.07574373321046263,
"volume": 1795.528081803262,
"volume_molar": 7.950678564082381,
"formula_full": "Na8 Sr32 B24 O72",
"formula_reduced": "NaSr4(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1003.46965654,
"energy_per_atom": -7.3784533569117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.00565654,
"band_gap": 3.9798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0404858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.516000Z",
"spacegroup": 230
},
{
"id": "mp-1163942",
"created_at": "2022-09-04T14:42:59.594847Z",
"structure_string": "Al8 V12 Si12 O48\n1.0\n-5.879822 5.879822 5.879822\n5.879822 -5.879822 5.879822\n5.879822 5.879822 -5.879822\nAl V Si 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\n0.875000 0.750000 0.625000 V\n0.875000 0.625000 0.250000 V\n0.625000 0.875000 0.750000 V\n0.250000 0.875000 0.625000 V\n0.750000 0.625000 0.875000 V\n0.625000 0.250000 0.875000 V\n0.125000 0.250000 0.375000 V\n0.125000 0.375000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.750000 0.125000 0.375000 V\n0.250000 0.375000 0.125000 V\n0.375000 0.750000 0.125000 V\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\n0.581388 0.894087 0.381758 O\n0.381758 0.581388 0.894087 O\n0.300369 0.312699 0.918612 O\n0.487670 0.605913 0.187301 O\n0.312699 0.894087 0.012330 O\n0.118242 0.012330 0.199631 O\n0.381758 0.300369 0.487670 O\n0.894087 0.381758 0.581388 O\n0.187301 0.199631 0.581388 O\n0.487670 0.381758 0.300369 O\n0.894087 0.012330 0.312699 O\n0.605913 0.918612 0.118242 O\n0.918612 0.118242 0.605913 O\n0.300369 0.487670 0.381758 O\n0.581388 0.187301 0.199631 O\n0.199631 0.581388 0.187301 O\n0.012330 0.312699 0.894087 O\n0.918612 0.300369 0.312699 O\n0.012330 0.199631 0.118242 O\n0.812699 0.800369 0.418612 O\n0.312699 0.918612 0.300369 O\n0.605913 0.187301 0.487670 O\n0.199631 0.118242 0.012330 O\n0.118242 0.605913 0.918612 O\n0.418612 0.105913 0.618242 O\n0.618242 0.418612 0.105913 O\n0.699631 0.687301 0.081388 O\n0.512330 0.394087 0.812699 O\n0.687301 0.105913 0.987670 O\n0.881758 0.987670 0.800369 O\n0.618242 0.699631 0.512330 O\n0.105913 0.618242 0.418612 O\n0.881758 0.394087 0.081388 O\n0.800369 0.881758 0.987670 O\n0.394087 0.812699 0.512330 O\n0.687301 0.081388 0.699631 O\n0.812699 0.512330 0.394087 O\n0.987670 0.800369 0.881758 O\n0.081388 0.699631 0.687301 O\n0.987670 0.687301 0.105913 O\n0.800369 0.418612 0.812699 O\n0.418612 0.812699 0.800369 O\n0.699631 0.512330 0.618242 O\n0.081388 0.881758 0.394087 O\n0.394087 0.081388 0.881758 O\n0.105913 0.987670 0.687301 O\n0.512330 0.618242 0.699631 O\n0.187301 0.487670 0.605913 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"V",
"Si",
"O"
],
"chemical_system": "Al-O-Si-V",
"density": 3.945816175868906,
"density_atomic": 0.0983869412626254,
"volume": 813.1160393172004,
"volume_molar": 6.120874053727345,
"formula_full": "Al8 V12 Si12 O48",
"formula_reduced": "Al2V3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -672.62506531,
"energy_per_atom": -8.407813316375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.24906531,
"band_gap": 2.0694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.99783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.954000Z",
"spacegroup": 230
},
{
"id": "mp-1329647",
"created_at": "2022-09-04T14:43:00.809324Z",
"structure_string": "Ca12 Cu8 Ge12 O48\n1.0\n-6.223202 6.223202 6.223202\n6.223202 -6.223202 6.223202\n6.223202 6.223202 -6.223202\nCa Cu Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\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\n0.415740 0.814881 0.796680 O\n0.880940 0.399140 0.084260 O\n0.100860 0.981799 0.685119 O\n0.518201 0.619060 0.703320 O\n0.685119 0.084260 0.703320 O\n0.619060 0.703320 0.518201 O\n0.619060 0.415740 0.100860 O\n0.703320 0.518201 0.619060 O\n0.814881 0.518201 0.399140 O\n0.981799 0.796680 0.880940 O\n0.796680 0.880940 0.981799 O\n0.703320 0.685119 0.084260 O\n0.415740 0.100860 0.619060 O\n0.399140 0.814881 0.518201 O\n0.084260 0.703320 0.685119 O\n0.100860 0.619060 0.415740 O\n0.518201 0.399140 0.814881 O\n0.084260 0.880940 0.399140 O\n0.981799 0.685119 0.100860 O\n0.185119 0.481799 0.600860 O\n0.685119 0.100860 0.981799 O\n0.796680 0.415740 0.814881 O\n0.399140 0.084260 0.880940 O\n0.880940 0.981799 0.796680 O\n0.584260 0.185119 0.203320 O\n0.119060 0.600860 0.915740 O\n0.899140 0.018201 0.314881 O\n0.481799 0.380940 0.296680 O\n0.314881 0.915740 0.296680 O\n0.380940 0.296680 0.481799 O\n0.380940 0.584260 0.899140 O\n0.296680 0.481799 0.380940 O\n0.119060 0.018201 0.203320 O\n0.600860 0.915740 0.119060 O\n0.203320 0.584260 0.185119 O\n0.185119 0.203320 0.584260 O\n0.314881 0.899140 0.018201 O\n0.018201 0.314881 0.899140 O\n0.915740 0.119060 0.600860 O\n0.481799 0.600860 0.185119 O\n0.899140 0.380940 0.584260 O\n0.915740 0.296680 0.314881 O\n0.600860 0.185119 0.481799 O\n0.584260 0.899140 0.380940 O\n0.296680 0.314881 0.915740 O\n0.203320 0.119060 0.018201 O\n0.018201 0.203320 0.119060 O\n0.814881 0.796680 0.415740 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ge",
"O"
],
"chemical_system": "Ca-Cu-Ge-O",
"density": 4.528252101455045,
"density_atomic": 0.08298284143039616,
"volume": 964.0547204822084,
"volume_molar": 7.257091533857893,
"formula_full": "Ca12 Cu8 Ge12 O48",
"formula_reduced": "Ca3Cu2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -529.00052765,
"energy_per_atom": -6.612506595625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.02452765,
"band_gap": 0.5154000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0049023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.781000Z",
"spacegroup": 230
},
{
"id": "mp-780370",
"created_at": "2022-09-04T14:43:02.688998Z",
"structure_string": "Sm12 Al20 O48\n1.0\n-6.132859 6.132859 6.132859\n6.132859 -6.132859 6.132859\n6.132859 6.132859 -6.132859\nSm Al O\n12 20 48\ndirect\n0.750000 0.125000 0.375000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.625000 0.250000 Sm\n0.250000 0.375000 0.125000 Sm\n0.375000 0.750000 0.125000 Sm\n0.125000 0.250000 0.375000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.750000 0.625000 0.875000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.250000 0.125000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.625000 0.375000 0.250000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.875000 0.125000 0.750000 Al\n0.750000 0.875000 0.125000 Al\n0.750000 0.375000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.375000 0.250000 0.625000 Al\n0.250000 0.625000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.125000 0.750000 0.875000 Al\n0.900022 0.016374 0.319840 O\n0.883648 0.400022 0.080182 O\n0.919818 0.303466 0.319840 O\n0.983626 0.680160 0.099978 O\n0.919818 0.116352 0.599978 O\n0.580182 0.180160 0.196534 O\n0.616352 0.419818 0.099978 O\n0.196534 0.116352 0.016374 O\n0.696534 0.680160 0.080182 O\n0.599978 0.180160 0.483626 O\n0.900022 0.383648 0.580182 O\n0.116352 0.016374 0.196534 O\n0.819840 0.516374 0.400022 O\n0.680160 0.080182 0.696534 O\n0.483626 0.383648 0.303466 O\n0.483626 0.599978 0.180160 O\n0.419818 0.099978 0.616352 O\n0.016374 0.196534 0.116352 O\n0.819840 0.803466 0.419818 O\n0.383648 0.303466 0.483626 O\n0.680160 0.099978 0.983626 O\n0.696534 0.516374 0.616352 O\n0.803466 0.419818 0.819840 O\n0.599978 0.919818 0.116352 O\n0.303466 0.483626 0.383648 O\n0.400022 0.080182 0.883648 O\n0.196534 0.580182 0.180160 O\n0.180160 0.196534 0.580182 O\n0.616352 0.696534 0.516374 O\n0.319840 0.900022 0.016374 O\n0.580182 0.900022 0.383648 O\n0.516374 0.400022 0.819840 O\n0.983626 0.803466 0.883648 O\n0.516374 0.616352 0.696534 O\n0.319840 0.919818 0.303466 O\n0.180160 0.483626 0.599978 O\n0.883648 0.983626 0.803466 O\n0.400022 0.819840 0.516374 O\n0.303466 0.319840 0.919818 O\n0.099978 0.616352 0.419818 O\n0.803466 0.883648 0.983626 O\n0.383648 0.580182 0.900022 O\n0.419818 0.819840 0.803466 O\n0.016374 0.319840 0.900022 O\n0.080182 0.883648 0.400022 O\n0.080182 0.696534 0.680160 O\n0.116352 0.599978 0.919818 O\n0.099978 0.983626 0.680160 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"Al",
"O"
],
"chemical_system": "Al-O-Sm",
"density": 5.600526611950691,
"density_atomic": 0.086704383727905,
"volume": 922.6753776493628,
"volume_molar": 6.945601249988276,
"formula_full": "Sm12 Al20 O48",
"formula_reduced": "Sm3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -659.934422,
"energy_per_atom": -8.249180275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -626.958422,
"band_gap": 4.1378,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0497324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.484000Z",
"spacegroup": 230
},
{
"id": "mp-1196624",
"created_at": "2022-09-04T14:43:03.064598Z",
"structure_string": "Fe20 Si12\n1.0\n-4.447362 4.447362 4.447362\n4.447362 -4.447362 4.447362\n4.447362 4.447362 -4.447362\nFe Si\n20 12\ndirect\n0.125000 0.375000 0.750000 Fe\n0.375000 0.125000 0.250000 Fe\n0.375000 0.750000 0.125000 Fe\n0.125000 0.250000 0.375000 Fe\n0.750000 0.125000 0.375000 Fe\n0.250000 0.375000 0.125000 Fe\n0.875000 0.625000 0.250000 Fe\n0.625000 0.875000 0.750000 Fe\n0.625000 0.250000 0.875000 Fe\n0.875000 0.750000 0.625000 Fe\n0.250000 0.875000 0.625000 Fe\n0.750000 0.625000 0.875000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.625000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.125000 0.750000 0.875000 Si\n0.250000 0.625000 0.375000 Si\n0.750000 0.875000 0.125000 Si\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Fe",
"Si"
],
"chemical_system": "Fe-Si",
"density": 6.861577392718375,
"density_atomic": 0.0909457783328475,
"volume": 351.85800359951776,
"volume_molar": 6.621682578777759,
"formula_full": "Fe20 Si12",
"formula_reduced": "Fe5Si3",
"formula_anonymous": "A3B5",
"energy": -240.24810346,
"energy_per_atom": -7.507753233125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.10010346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9743136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.253000Z",
"spacegroup": 230
},
{
"id": "mp-1207933",
"created_at": "2022-09-04T14:43:04.322559Z",
"structure_string": "Y12 Sc8 Ga12 O48\n1.0\n-6.306579 6.306579 6.306579\n6.306579 -6.306579 6.306579\n6.306579 6.306579 -6.306579\nY Sc 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 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\n0.469558 0.373210 0.287269 O\n0.530442 0.626790 0.712731 O\n0.585941 0.182289 0.212731 O\n0.914059 0.126790 0.596348 O\n0.287269 0.469558 0.373210 O\n0.317711 0.914059 0.287269 O\n0.414059 0.817711 0.787269 O\n0.085941 0.873210 0.403652 O\n0.712731 0.530442 0.626790 O\n0.682289 0.085941 0.712731 O\n0.030442 0.317711 0.903652 O\n0.212731 0.585941 0.182289 O\n0.126790 0.030442 0.212731 O\n0.969558 0.682289 0.096348 O\n0.787269 0.414059 0.817711 O\n0.873210 0.969558 0.787269 O\n0.596348 0.914059 0.126790 O\n0.182289 0.469558 0.596348 O\n0.403652 0.085941 0.873210 O\n0.817711 0.530442 0.403652 O\n0.903652 0.030442 0.317711 O\n0.373210 0.585941 0.903652 O\n0.096348 0.969558 0.682289 O\n0.626790 0.414059 0.096348 O\n0.373210 0.287269 0.469558 O\n0.585941 0.903652 0.373210 O\n0.626790 0.712731 0.530442 O\n0.414059 0.096348 0.626790 O\n0.126790 0.596348 0.914059 O\n0.030442 0.212731 0.126790 O\n0.873210 0.403652 0.085941 O\n0.969558 0.787269 0.873210 O\n0.317711 0.903652 0.030442 O\n0.914059 0.287269 0.317711 O\n0.682289 0.096348 0.969558 O\n0.085941 0.712731 0.682289 O\n0.182289 0.212731 0.585941 O\n0.469558 0.596348 0.182289 O\n0.817711 0.787269 0.414059 O\n0.530442 0.403652 0.817711 O\n0.287269 0.317711 0.914059 O\n0.712731 0.682289 0.085941 O\n0.212731 0.126790 0.030442 O\n0.787269 0.873210 0.969558 O\n0.903652 0.373210 0.585941 O\n0.096348 0.626790 0.414059 O\n0.596348 0.182289 0.469558 O\n0.403652 0.817711 0.530442 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sc-Y",
"density": 5.0166883136849405,
"density_atomic": 0.079734903812691,
"volume": 1003.3247194720615,
"volume_molar": 7.552703360810334,
"formula_full": "Y12 Sc8 Ga12 O48",
"formula_reduced": "Y3Sc2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -672.81967393,
"energy_per_atom": -8.410245924125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.84367393,
"band_gap": 3.5945,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.198000Z",
"spacegroup": 230
},
{
"id": "mp-1212454",
"created_at": "2022-09-04T14:43:06.315157Z",
"structure_string": "La12 Lu8 Ga12 O48\n1.0\n-6.541683 6.541683 6.541683\n6.541683 -6.541683 6.541683\n6.541683 6.541683 -6.541683\nLa Lu 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 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\n0.476054 0.374843 0.289927 O\n0.523946 0.625157 0.710073 O\n0.584916 0.186127 0.210073 O\n0.915084 0.125157 0.601211 O\n0.289927 0.476054 0.374843 O\n0.313873 0.915084 0.289927 O\n0.415084 0.813873 0.789927 O\n0.084916 0.874843 0.398789 O\n0.710073 0.523946 0.625157 O\n0.686127 0.084916 0.710073 O\n0.023946 0.313873 0.898789 O\n0.210073 0.584916 0.186127 O\n0.125157 0.023946 0.210073 O\n0.976054 0.686127 0.101211 O\n0.789927 0.415084 0.813873 O\n0.874843 0.976054 0.789927 O\n0.601211 0.915084 0.125157 O\n0.186127 0.476054 0.601211 O\n0.398789 0.084916 0.874843 O\n0.813873 0.523946 0.398789 O\n0.898789 0.023946 0.313873 O\n0.374843 0.584916 0.898789 O\n0.101211 0.976054 0.686127 O\n0.625157 0.415084 0.101211 O\n0.374843 0.289927 0.476054 O\n0.584916 0.898789 0.374843 O\n0.625157 0.710073 0.523946 O\n0.415084 0.101211 0.625157 O\n0.125157 0.601211 0.915084 O\n0.023946 0.210073 0.125157 O\n0.874843 0.398789 0.084916 O\n0.976054 0.789927 0.874843 O\n0.313873 0.898789 0.023946 O\n0.915084 0.289927 0.313873 O\n0.686127 0.101211 0.976054 O\n0.084916 0.710073 0.686127 O\n0.186127 0.210073 0.584916 O\n0.476054 0.601211 0.186127 O\n0.813873 0.789927 0.415084 O\n0.523946 0.398789 0.813873 O\n0.289927 0.313873 0.915084 O\n0.710073 0.686127 0.084916 O\n0.210073 0.125157 0.023946 O\n0.789927 0.874843 0.976054 O\n0.898789 0.374843 0.584916 O\n0.101211 0.625157 0.415084 O\n0.601211 0.186127 0.476054 O\n0.398789 0.813873 0.523946 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Lu",
"Ga",
"O"
],
"chemical_system": "Ga-La-Lu-O",
"density": 6.927134561343811,
"density_atomic": 0.07144330064212892,
"volume": 1119.769093546405,
"volume_molar": 8.429258875042573,
"formula_full": "La12 Lu8 Ga12 O48",
"formula_reduced": "La3Lu2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -642.27274163,
"energy_per_atom": -8.028409270375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.29674163,
"band_gap": 3.2850999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.048000Z",
"spacegroup": 230
},
{
"id": "mp-1213528",
"created_at": "2022-09-04T14:43:06.400960Z",
"structure_string": "Eu12 Sc8 Fe12 O48\n1.0\n-6.410225 6.410225 6.410225\n6.410225 -6.410225 6.410225\n6.410225 6.410225 -6.410225\nEu Sc Fe O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\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 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\n0.472083 0.376553 0.289230 O\n0.527917 0.623447 0.710770 O\n0.587323 0.182853 0.210770 O\n0.912677 0.123447 0.595530 O\n0.289230 0.472083 0.376553 O\n0.317147 0.912677 0.289230 O\n0.412677 0.817147 0.789230 O\n0.087323 0.876553 0.404470 O\n0.710770 0.527917 0.623447 O\n0.682853 0.087323 0.710770 O\n0.027917 0.317147 0.904470 O\n0.210770 0.587323 0.182853 O\n0.123447 0.027917 0.210770 O\n0.972083 0.682853 0.095530 O\n0.789230 0.412677 0.817147 O\n0.876553 0.972083 0.789230 O\n0.595530 0.912677 0.123447 O\n0.182853 0.472083 0.595530 O\n0.404470 0.087323 0.876553 O\n0.817147 0.527917 0.404470 O\n0.904470 0.027917 0.317147 O\n0.376553 0.587323 0.904470 O\n0.095530 0.972083 0.682853 O\n0.623447 0.412677 0.095530 O\n0.376553 0.289230 0.472083 O\n0.587323 0.904470 0.376553 O\n0.623447 0.710770 0.527917 O\n0.412677 0.095530 0.623447 O\n0.123447 0.595530 0.912677 O\n0.027917 0.210770 0.123447 O\n0.876553 0.404470 0.087323 O\n0.972083 0.789230 0.876553 O\n0.317147 0.904470 0.027917 O\n0.912677 0.289230 0.317147 O\n0.682853 0.095530 0.972083 O\n0.087323 0.710770 0.682853 O\n0.182853 0.210770 0.587323 O\n0.472083 0.595530 0.182853 O\n0.817147 0.789230 0.412677 O\n0.527917 0.404470 0.817147 O\n0.289230 0.317147 0.912677 O\n0.710770 0.682853 0.087323 O\n0.210770 0.123447 0.027917 O\n0.789230 0.876553 0.972083 O\n0.904470 0.376553 0.587323 O\n0.095530 0.623447 0.412677 O\n0.595530 0.182853 0.472083 O\n0.404470 0.817147 0.527917 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Sc",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sc",
"density": 5.707382346363902,
"density_atomic": 0.07592943615724233,
"volume": 1053.6098257641204,
"volume_molar": 7.93123334608826,
"formula_full": "Eu12 Sc8 Fe12 O48",
"formula_reduced": "Eu3Sc2(FeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -742.32968798,
"energy_per_atom": -9.27912109975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.28168798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 132.0016397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.817000Z",
"spacegroup": 230
},
{
"id": "mp-1326175",
"created_at": "2022-09-04T14:43:09.211594Z",
"structure_string": "Ge12 Te8 O48\n1.0\n-6.118375 6.118375 6.118375\n6.118375 -6.118375 6.118375\n6.118375 6.118375 -6.118375\nGe Te O\n12 8 48\ndirect\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 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\n0.419395 0.818862 0.804463 O\n0.885068 0.399467 0.080605 O\n0.100533 0.985601 0.681138 O\n0.514399 0.614932 0.695537 O\n0.681138 0.080605 0.695537 O\n0.614932 0.695537 0.514399 O\n0.614932 0.419395 0.100533 O\n0.695537 0.514399 0.614932 O\n0.818862 0.514399 0.399467 O\n0.985601 0.804463 0.885068 O\n0.804463 0.885068 0.985601 O\n0.695537 0.681138 0.080605 O\n0.419395 0.100533 0.614932 O\n0.399467 0.818862 0.514399 O\n0.080605 0.695537 0.681138 O\n0.100533 0.614932 0.419395 O\n0.514399 0.399467 0.818862 O\n0.080605 0.885068 0.399467 O\n0.985601 0.681138 0.100533 O\n0.181138 0.485601 0.600533 O\n0.681138 0.100533 0.985601 O\n0.804463 0.419395 0.818862 O\n0.399467 0.080605 0.885068 O\n0.885068 0.985601 0.804463 O\n0.580605 0.181138 0.195537 O\n0.114932 0.600533 0.919395 O\n0.899467 0.014399 0.318862 O\n0.485601 0.385068 0.304463 O\n0.318862 0.919395 0.304463 O\n0.385068 0.304463 0.485601 O\n0.385068 0.580605 0.899467 O\n0.304463 0.485601 0.385068 O\n0.114932 0.014399 0.195537 O\n0.600533 0.919395 0.114932 O\n0.195537 0.580605 0.181138 O\n0.181138 0.195537 0.580605 O\n0.318862 0.899467 0.014399 O\n0.014399 0.318862 0.899467 O\n0.919395 0.114932 0.600533 O\n0.485601 0.600533 0.181138 O\n0.899467 0.385068 0.580605 O\n0.919395 0.304463 0.318862 O\n0.600533 0.181138 0.485601 O\n0.580605 0.899467 0.385068 O\n0.304463 0.318862 0.919395 O\n0.195537 0.114932 0.014399 O\n0.014399 0.195537 0.114932 O\n0.818862 0.804463 0.419395 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ge",
"Te",
"O"
],
"chemical_system": "Ge-O-Te",
"density": 4.822099064028397,
"density_atomic": 0.07422336611906084,
"volume": 916.153545110336,
"volume_molar": 8.11353765651096,
"formula_full": "Ge12 Te8 O48",
"formula_reduced": "Ge3(TeO6)2",
"formula_anonymous": "A2B3C12",
"energy": -430.65753376,
"energy_per_atom": -6.333199025882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.68153376,
"band_gap": 1.5608999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.102000Z",
"spacegroup": 230
}
]
}