HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-spacegroup&page=73",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-spacegroup&page=71",
"results": [
{
"id": "oqmd-1277472",
"created_at": "2022-09-04T15:42:01.832633Z",
"updated_at": "2022-09-04T15:42:01.832665Z",
"structure_string": "Sr12 Co8 Si12 O48\n1.0\n-5.921441 5.921441 5.921441\n5.921441 -5.921441 5.921441\n5.921441 5.921441 -5.921441\nCo O Si Sr\n8 48 12 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.191400 0.109000 0.000400 O\n0.309000 0.891400 0.000400 O\n0.891000 0.391400 0.082400 O\n0.691400 0.691000 0.082400 O\n0.609000 0.417600 0.108600 O\n0.999600 0.691000 0.108600 O\n0.000400 0.191400 0.109000 O\n0.608600 0.917600 0.109000 O\n0.191400 0.582400 0.191000 O\n0.499600 0.608600 0.191000 O\n0.109000 0.000400 0.191400 O\n0.582400 0.191000 0.191400 O\n0.499600 0.391000 0.308600 O\n0.309000 0.917600 0.308600 O\n0.891400 0.000400 0.309000 O\n0.917600 0.308600 0.309000 O\n0.308600 0.499600 0.391000 O\n0.582400 0.891400 0.391000 O\n0.809000 0.500400 0.391400 O\n0.082400 0.891000 0.391400 O\n0.108600 0.609000 0.417600 O\n0.809000 0.808600 0.417600 O\n0.608600 0.191000 0.499600 O\n0.391000 0.308600 0.499600 O\n0.609000 0.691400 0.500400 O\n0.391400 0.809000 0.500400 O\n0.191000 0.191400 0.582400 O\n0.891400 0.391000 0.582400 O\n0.917600 0.109000 0.608600 O\n0.191000 0.499600 0.608600 O\n0.417600 0.108600 0.609000 O\n0.691400 0.500400 0.609000 O\n0.082400 0.691400 0.691000 O\n0.108600 0.999600 0.691000 O\n0.691000 0.082400 0.691400 O\n0.500400 0.609000 0.691400 O\n0.417600 0.809000 0.808600 O\n0.891000 0.999600 0.808600 O\n0.500400 0.391400 0.809000 O\n0.808600 0.417600 0.809000 O\n0.391400 0.082400 0.891000 O\n0.999600 0.808600 0.891000 O\n0.000400 0.309000 0.891400 O\n0.391000 0.582400 0.891400 O\n0.308600 0.309000 0.917600 O\n0.109000 0.608600 0.917600 O\n0.691000 0.108600 0.999600 O\n0.808600 0.891000 0.999600 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n0.250000 0.375000 0.125000 Sr\n0.375000 0.750000 0.125000 Sr\n0.375000 0.125000 0.250000 Sr\n0.875000 0.625000 0.250000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.875000 0.750000 0.625000 Sr\n0.250000 0.875000 0.625000 Sr\n0.125000 0.375000 0.750000 Sr\n0.625000 0.875000 0.750000 Sr\n0.625000 0.250000 0.875000 Sr\n0.750000 0.625000 0.875000 Sr\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Co",
"O",
"Si",
"Sr"
],
"chemical_system": "Co-O-Si-Sr",
"density": 5.25431587612929,
"density_atomic": 0.09632694267420516,
"volume": 830.5049218739789,
"volume_molar": 6.251771926747381,
"formula_full": "Sr12 Co8 Si12 O48",
"formula_reduced": "Sr3Co2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.64518899122082,
"spacegroup": 230
},
{
"id": "oqmd-1277518",
"created_at": "2022-09-04T15:42:01.903374Z",
"updated_at": "2022-09-04T15:42:01.903401Z",
"structure_string": "Sr12 Ga8 Ge12 O48\n1.0\n-6.342669 6.342669 6.342669\n6.342669 -6.342669 6.342669\n6.342669 6.342669 -6.342669\nGa Ge O Sr\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.210800 0.119560 0.012200 O\n0.301400 0.892640 0.012200 O\n0.880440 0.392640 0.091240 O\n0.710800 0.698600 0.091240 O\n0.619560 0.408760 0.107360 O\n0.987800 0.698600 0.107360 O\n0.012200 0.210800 0.119560 O\n0.607360 0.908760 0.119560 O\n0.210800 0.591240 0.198600 O\n0.487800 0.607360 0.198600 O\n0.119560 0.012200 0.210800 O\n0.591240 0.198600 0.210800 O\n0.487800 0.380440 0.289200 O\n0.301400 0.908760 0.289200 O\n0.892640 0.012200 0.301400 O\n0.908760 0.289200 0.301400 O\n0.289200 0.487800 0.380440 O\n0.591240 0.892640 0.380440 O\n0.801400 0.512200 0.392640 O\n0.091240 0.880440 0.392640 O\n0.107360 0.619560 0.408760 O\n0.801400 0.789200 0.408760 O\n0.607360 0.198600 0.487800 O\n0.380440 0.289200 0.487800 O\n0.619560 0.710800 0.512200 O\n0.392640 0.801400 0.512200 O\n0.198600 0.210800 0.591240 O\n0.892640 0.380440 0.591240 O\n0.908760 0.119560 0.607360 O\n0.198600 0.487800 0.607360 O\n0.408760 0.107360 0.619560 O\n0.710800 0.512200 0.619560 O\n0.091240 0.710800 0.698600 O\n0.107360 0.987800 0.698600 O\n0.698600 0.091240 0.710800 O\n0.512200 0.619560 0.710800 O\n0.408760 0.801400 0.789200 O\n0.880440 0.987800 0.789200 O\n0.512200 0.392640 0.801400 O\n0.789200 0.408760 0.801400 O\n0.392640 0.091240 0.880440 O\n0.987800 0.789200 0.880440 O\n0.012200 0.301400 0.892640 O\n0.380440 0.591240 0.892640 O\n0.289200 0.301400 0.908760 O\n0.119560 0.607360 0.908760 O\n0.698600 0.107360 0.987800 O\n0.789200 0.880440 0.987800 O\n0.250000 0.375000 0.125000 Sr\n0.375000 0.750000 0.125000 Sr\n0.375000 0.125000 0.250000 Sr\n0.875000 0.625000 0.250000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.875000 0.750000 0.625000 Sr\n0.250000 0.875000 0.625000 Sr\n0.125000 0.375000 0.750000 Sr\n0.625000 0.875000 0.750000 Sr\n0.625000 0.250000 0.875000 Sr\n0.750000 0.625000 0.875000 Sr\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Ge",
"O",
"Sr"
],
"chemical_system": "Ga-Ge-O-Sr",
"density": 5.285742372113888,
"density_atomic": 0.07838155087512481,
"volume": 1020.648342713372,
"volume_molar": 7.683109982850809,
"formula_full": "Sr12 Ga8 Ge12 O48",
"formula_reduced": "Sr3Ga2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.43021134102725,
"spacegroup": 230
},
{
"id": "oqmd-1277468",
"created_at": "2022-09-04T15:42:01.938299Z",
"updated_at": "2022-09-04T15:42:01.938330Z",
"structure_string": "Ti8 Cd12 Ge12 O48\n1.0\n-6.106536 6.106536 6.106536\n6.106536 -6.106536 6.106536\n6.106536 6.106536 -6.106536\nCd Ge O Ti\n12 12 48 8\ndirect\n0.250000 0.375000 0.125000 Cd\n0.375000 0.750000 0.125000 Cd\n0.375000 0.125000 0.250000 Cd\n0.875000 0.625000 0.250000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.875000 0.750000 0.625000 Cd\n0.250000 0.875000 0.625000 Cd\n0.125000 0.375000 0.750000 Cd\n0.625000 0.875000 0.750000 Cd\n0.625000 0.250000 0.875000 Cd\n0.750000 0.625000 0.875000 Cd\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.208640 0.121270 0.018630 O\n0.309990 0.897360 0.018630 O\n0.878730 0.397360 0.087370 O\n0.708640 0.690010 0.087370 O\n0.621270 0.412630 0.102640 O\n0.981370 0.690010 0.102640 O\n0.018630 0.208640 0.121270 O\n0.602640 0.912630 0.121270 O\n0.208640 0.587370 0.190010 O\n0.481370 0.602640 0.190010 O\n0.121270 0.018630 0.208640 O\n0.587370 0.190010 0.208640 O\n0.481370 0.378730 0.291360 O\n0.309990 0.912630 0.291360 O\n0.897360 0.018630 0.309990 O\n0.912630 0.291360 0.309990 O\n0.291360 0.481370 0.378730 O\n0.587370 0.897360 0.378730 O\n0.809990 0.518630 0.397360 O\n0.087370 0.878730 0.397360 O\n0.102640 0.621270 0.412630 O\n0.809990 0.791360 0.412630 O\n0.602640 0.190010 0.481370 O\n0.378730 0.291360 0.481370 O\n0.621270 0.708640 0.518630 O\n0.397360 0.809990 0.518630 O\n0.190010 0.208640 0.587370 O\n0.897360 0.378730 0.587370 O\n0.912630 0.121270 0.602640 O\n0.190010 0.481370 0.602640 O\n0.412630 0.102640 0.621270 O\n0.708640 0.518630 0.621270 O\n0.087370 0.708640 0.690010 O\n0.102640 0.981370 0.690010 O\n0.690010 0.087370 0.708640 O\n0.518630 0.621270 0.708640 O\n0.412630 0.809990 0.791360 O\n0.878730 0.981370 0.791360 O\n0.518630 0.397360 0.809990 O\n0.791360 0.412630 0.809990 O\n0.397360 0.087370 0.878730 O\n0.981370 0.791360 0.878730 O\n0.018630 0.309990 0.897360 O\n0.378730 0.587370 0.897360 O\n0.291360 0.309990 0.912630 O\n0.121270 0.602640 0.912630 O\n0.690010 0.102640 0.981370 O\n0.791360 0.878730 0.981370 O\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 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cd",
"Ge",
"O",
"Ti"
],
"chemical_system": "Cd-Ge-O-Ti",
"density": 6.146529610027512,
"density_atomic": 0.08783047478391409,
"volume": 910.8455828893206,
"volume_molar": 6.856550388479671,
"formula_full": "Ti8 Cd12 Ge12 O48",
"formula_reduced": "Ti2Cd3(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.04561192665588,
"spacegroup": 230
},
{
"id": "oqmd-1277466",
"created_at": "2022-09-04T15:42:01.985699Z",
"updated_at": "2022-09-04T15:42:01.985727Z",
"structure_string": "Y8 Cd12 Ge12 O48\n1.0\n-5.690227 5.690227 5.690227\n5.690227 -5.690227 5.690227\n5.690227 5.690227 -5.690227\nCd Ge O Y\n12 12 48 8\ndirect\n0.250000 0.375000 0.125000 Cd\n0.375000 0.750000 0.125000 Cd\n0.375000 0.125000 0.250000 Cd\n0.875000 0.625000 0.250000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.875000 0.750000 0.625000 Cd\n0.250000 0.875000 0.625000 Cd\n0.125000 0.375000 0.750000 Cd\n0.625000 0.875000 0.750000 Cd\n0.625000 0.250000 0.875000 Cd\n0.750000 0.625000 0.875000 Cd\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.210800 0.119560 0.012200 O\n0.301400 0.892640 0.012200 O\n0.880440 0.392640 0.091240 O\n0.710800 0.698600 0.091240 O\n0.619560 0.408760 0.107360 O\n0.987800 0.698600 0.107360 O\n0.012200 0.210800 0.119560 O\n0.607360 0.908760 0.119560 O\n0.210800 0.591240 0.198600 O\n0.487800 0.607360 0.198600 O\n0.119560 0.012200 0.210800 O\n0.591240 0.198600 0.210800 O\n0.487800 0.380440 0.289200 O\n0.301400 0.908760 0.289200 O\n0.892640 0.012200 0.301400 O\n0.908760 0.289200 0.301400 O\n0.289200 0.487800 0.380440 O\n0.591240 0.892640 0.380440 O\n0.801400 0.512200 0.392640 O\n0.091240 0.880440 0.392640 O\n0.107360 0.619560 0.408760 O\n0.801400 0.789200 0.408760 O\n0.607360 0.198600 0.487800 O\n0.380440 0.289200 0.487800 O\n0.619560 0.710800 0.512200 O\n0.392640 0.801400 0.512200 O\n0.198600 0.210800 0.591240 O\n0.892640 0.380440 0.591240 O\n0.908760 0.119560 0.607360 O\n0.198600 0.487800 0.607360 O\n0.408760 0.107360 0.619560 O\n0.710800 0.512200 0.619560 O\n0.091240 0.710800 0.698600 O\n0.107360 0.987800 0.698600 O\n0.698600 0.091240 0.710800 O\n0.512200 0.619560 0.710800 O\n0.408760 0.801400 0.789200 O\n0.880440 0.987800 0.789200 O\n0.512200 0.392640 0.801400 O\n0.789200 0.408760 0.801400 O\n0.392640 0.091240 0.880440 O\n0.987800 0.789200 0.880440 O\n0.012200 0.301400 0.892640 O\n0.380440 0.591240 0.892640 O\n0.289200 0.301400 0.908760 O\n0.119560 0.607360 0.908760 O\n0.698600 0.107360 0.987800 O\n0.789200 0.880440 0.987800 O\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cd",
"Ge",
"O",
"Y"
],
"chemical_system": "Cd-Ge-O-Y",
"density": 8.336468232805597,
"density_atomic": 0.10855284736125277,
"volume": 736.968232014847,
"volume_molar": 5.5476580360521845,
"formula_full": "Y8 Cd12 Ge12 O48",
"formula_reduced": "Y2Cd3(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.23134565540225,
"spacegroup": 230
},
{
"id": "oqmd-1277509",
"created_at": "2022-09-04T15:42:02.014185Z",
"updated_at": "2022-09-04T15:42:02.014216Z",
"structure_string": "Y12 Fe20 O48\n1.0\n-5.720921 5.720921 5.720921\n5.720921 -5.720921 5.720921\n5.720921 5.720921 -5.720921\nFe O Y\n20 48 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.125000 0.875000 0.250000 Fe\n0.250000 0.625000 0.375000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.375000 0.250000 0.625000 Fe\n0.750000 0.375000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.201800 0.121700 0.024500 O\n0.322700 0.902800 0.024500 O\n0.878300 0.402800 0.080100 O\n0.701800 0.677300 0.080100 O\n0.621700 0.419900 0.097200 O\n0.975500 0.677300 0.097200 O\n0.024500 0.201800 0.121700 O\n0.597200 0.919900 0.121700 O\n0.201800 0.580100 0.177300 O\n0.475500 0.597200 0.177300 O\n0.121700 0.024500 0.201800 O\n0.580100 0.177300 0.201800 O\n0.475500 0.378300 0.298200 O\n0.322700 0.919900 0.298200 O\n0.902800 0.024500 0.322700 O\n0.919900 0.298200 0.322700 O\n0.298200 0.475500 0.378300 O\n0.580100 0.902800 0.378300 O\n0.822700 0.524500 0.402800 O\n0.080100 0.878300 0.402800 O\n0.097200 0.621700 0.419900 O\n0.822700 0.798200 0.419900 O\n0.597200 0.177300 0.475500 O\n0.378300 0.298200 0.475500 O\n0.621700 0.701800 0.524500 O\n0.402800 0.822700 0.524500 O\n0.177300 0.201800 0.580100 O\n0.902800 0.378300 0.580100 O\n0.919900 0.121700 0.597200 O\n0.177300 0.475500 0.597200 O\n0.419900 0.097200 0.621700 O\n0.701800 0.524500 0.621700 O\n0.080100 0.701800 0.677300 O\n0.097200 0.975500 0.677300 O\n0.677300 0.080100 0.701800 O\n0.524500 0.621700 0.701800 O\n0.419900 0.822700 0.798200 O\n0.878300 0.975500 0.798200 O\n0.524500 0.402800 0.822700 O\n0.798200 0.419900 0.822700 O\n0.402800 0.080100 0.878300 O\n0.975500 0.798200 0.878300 O\n0.024500 0.322700 0.902800 O\n0.378300 0.580100 0.902800 O\n0.298200 0.322700 0.919900 O\n0.121700 0.597200 0.919900 O\n0.677300 0.097200 0.975500 O\n0.798200 0.878300 0.975500 O\n0.250000 0.375000 0.125000 Y\n0.375000 0.750000 0.125000 Y\n0.375000 0.125000 0.250000 Y\n0.875000 0.625000 0.250000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.875000 0.750000 0.625000 Y\n0.250000 0.875000 0.625000 Y\n0.125000 0.375000 0.750000 Y\n0.625000 0.875000 0.750000 Y\n0.625000 0.250000 0.875000 Y\n0.750000 0.625000 0.875000 Y\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"O",
"Y"
],
"chemical_system": "Fe-O-Y",
"density": 6.544395853006068,
"density_atomic": 0.1068149751318527,
"volume": 748.9586539831871,
"volume_molar": 5.637918047133609,
"formula_full": "Y12 Fe20 O48",
"formula_reduced": "Y3Fe5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -2.45755200063081,
"spacegroup": 230
},
{
"id": "oqmd-1277405",
"created_at": "2022-09-04T15:42:03.093441Z",
"updated_at": "2022-09-04T15:42:03.093478Z",
"structure_string": "Ca12 Ti8 Si12 O48\n1.0\n-6.132995 6.132995 6.132995\n6.132995 -6.132995 6.132995\n6.132995 6.132995 -6.132995\nCa O Si Ti\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Ca\n0.375000 0.750000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.875000 0.625000 0.250000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.875000 0.750000 0.625000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.204000 0.116050 0.009310 O\n0.305310 0.893260 0.009310 O\n0.883950 0.393260 0.087950 O\n0.704000 0.694690 0.087950 O\n0.616050 0.412050 0.106740 O\n0.990690 0.694690 0.106740 O\n0.009310 0.204000 0.116050 O\n0.606740 0.912050 0.116050 O\n0.204000 0.587950 0.194690 O\n0.490690 0.606740 0.194690 O\n0.116050 0.009310 0.204000 O\n0.587950 0.194690 0.204000 O\n0.490690 0.383950 0.296000 O\n0.305310 0.912050 0.296000 O\n0.893260 0.009310 0.305310 O\n0.912050 0.296000 0.305310 O\n0.296000 0.490690 0.383950 O\n0.587950 0.893260 0.383950 O\n0.805310 0.509310 0.393260 O\n0.087950 0.883950 0.393260 O\n0.106740 0.616050 0.412050 O\n0.805310 0.796000 0.412050 O\n0.606740 0.194690 0.490690 O\n0.383950 0.296000 0.490690 O\n0.616050 0.704000 0.509310 O\n0.393260 0.805310 0.509310 O\n0.194690 0.204000 0.587950 O\n0.893260 0.383950 0.587950 O\n0.912050 0.116050 0.606740 O\n0.194690 0.490690 0.606740 O\n0.412050 0.106740 0.616050 O\n0.704000 0.509310 0.616050 O\n0.087950 0.704000 0.694690 O\n0.106740 0.990690 0.694690 O\n0.694690 0.087950 0.704000 O\n0.509310 0.616050 0.704000 O\n0.412050 0.805310 0.796000 O\n0.883950 0.990690 0.796000 O\n0.509310 0.393260 0.805310 O\n0.796000 0.412050 0.805310 O\n0.393260 0.087950 0.883950 O\n0.990690 0.796000 0.883950 O\n0.009310 0.305310 0.893260 O\n0.383950 0.587950 0.893260 O\n0.296000 0.305310 0.912050 O\n0.116050 0.606740 0.912050 O\n0.694690 0.106740 0.990690 O\n0.796000 0.883950 0.990690 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\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 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"O",
"Si",
"Ti"
],
"chemical_system": "Ca-O-Si-Ti",
"density": 3.5431385842926355,
"density_atomic": 0.08669861581123249,
"volume": 922.7367617285,
"volume_molar": 6.94606332944451,
"formula_full": "Ca12 Ti8 Si12 O48",
"formula_reduced": "Ca3Ti2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.22402226728088,
"spacegroup": 230
},
{
"id": "oqmd-1277530",
"created_at": "2022-09-04T15:42:02.988597Z",
"updated_at": "2022-09-04T15:42:02.988634Z",
"structure_string": "Ba12 Co8 Ge12 O48\n1.0\n-6.412168 6.412168 6.412168\n6.412168 -6.412168 6.412168\n6.412168 6.412168 -6.412168\nBa Co Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ba\n0.375000 0.750000 0.125000 Ba\n0.375000 0.125000 0.250000 Ba\n0.875000 0.625000 0.250000 Ba\n0.750000 0.125000 0.375000 Ba\n0.125000 0.250000 0.375000 Ba\n0.875000 0.750000 0.625000 Ba\n0.250000 0.875000 0.625000 Ba\n0.125000 0.375000 0.750000 Ba\n0.625000 0.875000 0.750000 Ba\n0.625000 0.250000 0.875000 Ba\n0.750000 0.625000 0.875000 Ba\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.210800 0.119560 0.012200 O\n0.301400 0.892640 0.012200 O\n0.880440 0.392640 0.091240 O\n0.710800 0.698600 0.091240 O\n0.619560 0.408760 0.107360 O\n0.987800 0.698600 0.107360 O\n0.012200 0.210800 0.119560 O\n0.607360 0.908760 0.119560 O\n0.210800 0.591240 0.198600 O\n0.487800 0.607360 0.198600 O\n0.119560 0.012200 0.210800 O\n0.591240 0.198600 0.210800 O\n0.487800 0.380440 0.289200 O\n0.301400 0.908760 0.289200 O\n0.892640 0.012200 0.301400 O\n0.908760 0.289200 0.301400 O\n0.289200 0.487800 0.380440 O\n0.591240 0.892640 0.380440 O\n0.801400 0.512200 0.392640 O\n0.091240 0.880440 0.392640 O\n0.107360 0.619560 0.408760 O\n0.801400 0.789200 0.408760 O\n0.607360 0.198600 0.487800 O\n0.380440 0.289200 0.487800 O\n0.619560 0.710800 0.512200 O\n0.392640 0.801400 0.512200 O\n0.198600 0.210800 0.591240 O\n0.892640 0.380440 0.591240 O\n0.908760 0.119560 0.607360 O\n0.198600 0.487800 0.607360 O\n0.408760 0.107360 0.619560 O\n0.710800 0.512200 0.619560 O\n0.091240 0.710800 0.698600 O\n0.107360 0.987800 0.698600 O\n0.698600 0.091240 0.710800 O\n0.512200 0.619560 0.710800 O\n0.408760 0.801400 0.789200 O\n0.880440 0.987800 0.789200 O\n0.512200 0.392640 0.801400 O\n0.789200 0.408760 0.801400 O\n0.392640 0.091240 0.880440 O\n0.987800 0.789200 0.880440 O\n0.012200 0.301400 0.892640 O\n0.380440 0.591240 0.892640 O\n0.289200 0.301400 0.908760 O\n0.119560 0.607360 0.908760 O\n0.698600 0.107360 0.987800 O\n0.789200 0.880440 0.987800 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Ge",
"O"
],
"chemical_system": "Ba-Co-Ge-O",
"density": 5.919042573873746,
"density_atomic": 0.07586043319544883,
"volume": 1054.5681935915904,
"volume_molar": 7.93844762853436,
"formula_full": "Ba12 Co8 Ge12 O48",
"formula_reduced": "Ba3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.07122956922082,
"spacegroup": 230
},
{
"id": "oqmd-1277528",
"created_at": "2022-09-04T15:42:03.024933Z",
"updated_at": "2022-09-04T15:42:03.024960Z",
"structure_string": "Ca12 Co8 Si12 O48\n1.0\n-6.023067 6.023067 6.023067\n6.023067 -6.023067 6.023067\n6.023067 6.023067 -6.023067\nCa Co O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Ca\n0.375000 0.750000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.875000 0.625000 0.250000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.875000 0.750000 0.625000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.204000 0.116050 0.009310 O\n0.305310 0.893260 0.009310 O\n0.883950 0.393260 0.087950 O\n0.704000 0.694690 0.087950 O\n0.616050 0.412050 0.106740 O\n0.990690 0.694690 0.106740 O\n0.009310 0.204000 0.116050 O\n0.606740 0.912050 0.116050 O\n0.204000 0.587950 0.194690 O\n0.490690 0.606740 0.194690 O\n0.116050 0.009310 0.204000 O\n0.587950 0.194690 0.204000 O\n0.490690 0.383950 0.296000 O\n0.305310 0.912050 0.296000 O\n0.893260 0.009310 0.305310 O\n0.912050 0.296000 0.305310 O\n0.296000 0.490690 0.383950 O\n0.587950 0.893260 0.383950 O\n0.805310 0.509310 0.393260 O\n0.087950 0.883950 0.393260 O\n0.106740 0.616050 0.412050 O\n0.805310 0.796000 0.412050 O\n0.606740 0.194690 0.490690 O\n0.383950 0.296000 0.490690 O\n0.616050 0.704000 0.509310 O\n0.393260 0.805310 0.509310 O\n0.194690 0.204000 0.587950 O\n0.893260 0.383950 0.587950 O\n0.912050 0.116050 0.606740 O\n0.194690 0.490690 0.606740 O\n0.412050 0.106740 0.616050 O\n0.704000 0.509310 0.616050 O\n0.087950 0.704000 0.694690 O\n0.106740 0.990690 0.694690 O\n0.694690 0.087950 0.704000 O\n0.509310 0.616050 0.704000 O\n0.412050 0.805310 0.796000 O\n0.883950 0.990690 0.796000 O\n0.509310 0.393260 0.805310 O\n0.796000 0.412050 0.805310 O\n0.393260 0.087950 0.883950 O\n0.990690 0.796000 0.883950 O\n0.009310 0.305310 0.893260 O\n0.383950 0.587950 0.893260 O\n0.296000 0.305310 0.912050 O\n0.116050 0.606740 0.912050 O\n0.694690 0.106740 0.990690 O\n0.796000 0.883950 0.990690 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Co",
"O",
"Si"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.9088994327252022,
"density_atomic": 0.09153283482562309,
"volume": 874.0033033217642,
"volume_molar": 6.5792136466358,
"formula_full": "Ca12 Co8 Si12 O48",
"formula_reduced": "Ca3Co2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.75062150622082,
"spacegroup": 230
},
{
"id": "oqmd-1277533",
"created_at": "2022-09-04T15:42:03.251382Z",
"updated_at": "2022-09-04T15:42:03.251413Z",
"structure_string": "Mg12 In8 Si12 O48\n1.0\n8.371416 4.833239 3.417616\n-8.371416 4.833239 3.417616\n0.000000 -9.666479 3.417616\nIn Mg O Si\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 0.125000 Mg\n0.875000 0.625000 0.250000 Mg\n0.375000 0.125000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.625000 0.875000 0.750000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.205304 0.120773 0.019620 O\n0.314316 0.898846 0.019620 O\n0.879226 0.398846 0.084530 O\n0.705304 0.685684 0.084530 O\n0.620773 0.415470 0.101154 O\n0.980380 0.685684 0.101154 O\n0.019620 0.205304 0.120773 O\n0.601154 0.915470 0.120774 O\n0.205304 0.584530 0.185683 O\n0.480380 0.601153 0.185684 O\n0.584530 0.185683 0.205304 O\n0.120773 0.019620 0.205304 O\n0.314316 0.915470 0.294696 O\n0.480380 0.379226 0.294697 O\n0.915470 0.294696 0.314316 O\n0.898846 0.019620 0.314316 O\n0.294697 0.480380 0.379226 O\n0.584530 0.898846 0.379227 O\n0.084530 0.879226 0.398846 O\n0.814316 0.519620 0.398847 O\n0.101154 0.620773 0.415470 O\n0.814317 0.794696 0.415470 O\n0.379226 0.294697 0.480380 O\n0.601153 0.185684 0.480380 O\n0.398847 0.814316 0.519620 O\n0.620774 0.705303 0.519620 O\n0.185683 0.205304 0.584530 O\n0.898846 0.379227 0.584530 O\n0.185684 0.480380 0.601153 O\n0.915470 0.120774 0.601154 O\n0.415470 0.101154 0.620773 O\n0.705303 0.519620 0.620774 O\n0.101154 0.980380 0.685684 O\n0.084530 0.705304 0.685684 O\n0.519620 0.620774 0.705303 O\n0.685684 0.084530 0.705304 O\n0.879227 0.980380 0.794696 O\n0.415470 0.814317 0.794696 O\n0.519620 0.398847 0.814316 O\n0.794696 0.415470 0.814317 O\n0.398846 0.084530 0.879226 O\n0.980380 0.794696 0.879227 O\n0.019620 0.314316 0.898846 O\n0.379227 0.584530 0.898846 O\n0.294696 0.314316 0.915470 O\n0.120774 0.601154 0.915470 O\n0.685684 0.101154 0.980380 O\n0.794696 0.879227 0.980380 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"In",
"Mg",
"O",
"Si"
],
"chemical_system": "In-Mg-O-Si",
"density": 4.633680623799715,
"density_atomic": 0.09642246890006709,
"volume": 829.682136462535,
"volume_molar": 6.245578264793642,
"formula_full": "Mg12 In8 Si12 O48",
"formula_reduced": "Mg3In2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.65016712952725,
"spacegroup": 230
},
{
"id": "oqmd-1277537",
"created_at": "2022-09-04T15:42:03.055233Z",
"updated_at": "2022-09-04T15:42:03.055275Z",
"structure_string": "Ba12 Cr8 Si12 O48\n1.0\n-6.821919 6.821919 6.821919\n6.821919 -6.821919 6.821919\n6.821919 6.821919 -6.821919\nBa Cr O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Ba\n0.375000 0.750000 0.125000 Ba\n0.375000 0.125000 0.250000 Ba\n0.875000 0.625000 0.250000 Ba\n0.750000 0.125000 0.375000 Ba\n0.125000 0.250000 0.375000 Ba\n0.875000 0.750000 0.625000 Ba\n0.250000 0.875000 0.625000 Ba\n0.125000 0.375000 0.750000 Ba\n0.625000 0.875000 0.750000 Ba\n0.625000 0.250000 0.875000 Ba\n0.750000 0.625000 0.875000 Ba\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.208800 0.121700 0.018500 O\n0.309700 0.896800 0.018500 O\n0.878300 0.396800 0.087100 O\n0.708800 0.690300 0.087100 O\n0.621700 0.412900 0.103200 O\n0.981500 0.690300 0.103200 O\n0.018500 0.208800 0.121700 O\n0.603200 0.912900 0.121700 O\n0.208800 0.587100 0.190300 O\n0.481500 0.603200 0.190300 O\n0.121700 0.018500 0.208800 O\n0.587100 0.190300 0.208800 O\n0.481500 0.378300 0.291200 O\n0.309700 0.912900 0.291200 O\n0.896800 0.018500 0.309700 O\n0.912900 0.291200 0.309700 O\n0.291200 0.481500 0.378300 O\n0.587100 0.896800 0.378300 O\n0.809700 0.518500 0.396800 O\n0.087100 0.878300 0.396800 O\n0.103200 0.621700 0.412900 O\n0.809700 0.791200 0.412900 O\n0.603200 0.190300 0.481500 O\n0.378300 0.291200 0.481500 O\n0.621700 0.708800 0.518500 O\n0.396800 0.809700 0.518500 O\n0.190300 0.208800 0.587100 O\n0.896800 0.378300 0.587100 O\n0.912900 0.121700 0.603200 O\n0.190300 0.481500 0.603200 O\n0.412900 0.103200 0.621700 O\n0.708800 0.518500 0.621700 O\n0.087100 0.708800 0.690300 O\n0.103200 0.981500 0.690300 O\n0.690300 0.087100 0.708800 O\n0.518500 0.621700 0.708800 O\n0.412900 0.809700 0.791200 O\n0.878300 0.981500 0.791200 O\n0.518500 0.396800 0.809700 O\n0.791200 0.412900 0.809700 O\n0.396800 0.087100 0.878300 O\n0.981500 0.791200 0.878300 O\n0.018500 0.309700 0.896800 O\n0.378300 0.587100 0.896800 O\n0.291200 0.309700 0.912900 O\n0.121700 0.603200 0.912900 O\n0.690300 0.103200 0.981500 O\n0.791200 0.878300 0.981500 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Cr",
"O",
"Si"
],
"chemical_system": "Ba-Cr-O-Si",
"density": 4.143588266767254,
"density_atomic": 0.06299561500103859,
"volume": 1269.9296609562596,
"volume_molar": 9.55961896697209,
"formula_full": "Ba12 Cr8 Si12 O48",
"formula_reduced": "Ba3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.87284138670318,
"spacegroup": 230
},
{
"id": "oqmd-1277459",
"created_at": "2022-09-04T15:42:03.132487Z",
"updated_at": "2022-09-04T15:42:03.132513Z",
"structure_string": "Fe32 O48\n1.0\n-4.974533 4.974533 4.974533\n4.974533 -4.974533 4.974533\n4.974533 4.974533 -4.974533\nFe O\n32 48\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.250000 0.125000 Fe\n0.250000 0.375000 0.125000 Fe\n0.375000 0.750000 0.125000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.125000 0.250000 Fe\n0.625000 0.375000 0.250000 Fe\n0.875000 0.625000 0.250000 Fe\n0.125000 0.875000 0.250000 Fe\n0.750000 0.125000 0.375000 Fe\n0.125000 0.250000 0.375000 Fe\n0.250000 0.625000 0.375000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.375000 0.250000 0.625000 Fe\n0.750000 0.375000 0.625000 Fe\n0.875000 0.750000 0.625000 Fe\n0.250000 0.875000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.375000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.625000 0.875000 0.750000 Fe\n0.250000 0.125000 0.875000 Fe\n0.625000 0.250000 0.875000 Fe\n0.750000 0.625000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.201800 0.121700 0.024500 O\n0.322700 0.902800 0.024500 O\n0.878300 0.402800 0.080100 O\n0.701800 0.677300 0.080100 O\n0.621700 0.419900 0.097200 O\n0.975500 0.677300 0.097200 O\n0.024500 0.201800 0.121700 O\n0.597200 0.919900 0.121700 O\n0.201800 0.580100 0.177300 O\n0.475500 0.597200 0.177300 O\n0.121700 0.024500 0.201800 O\n0.580100 0.177300 0.201800 O\n0.475500 0.378300 0.298200 O\n0.322700 0.919900 0.298200 O\n0.902800 0.024500 0.322700 O\n0.919900 0.298200 0.322700 O\n0.298200 0.475500 0.378300 O\n0.580100 0.902800 0.378300 O\n0.822700 0.524500 0.402800 O\n0.080100 0.878300 0.402800 O\n0.097200 0.621700 0.419900 O\n0.822700 0.798200 0.419900 O\n0.597200 0.177300 0.475500 O\n0.378300 0.298200 0.475500 O\n0.621700 0.701800 0.524500 O\n0.402800 0.822700 0.524500 O\n0.177300 0.201800 0.580100 O\n0.902800 0.378300 0.580100 O\n0.919900 0.121700 0.597200 O\n0.177300 0.475500 0.597200 O\n0.419900 0.097200 0.621700 O\n0.701800 0.524500 0.621700 O\n0.080100 0.701800 0.677300 O\n0.097200 0.975500 0.677300 O\n0.677300 0.080100 0.701800 O\n0.524500 0.621700 0.701800 O\n0.419900 0.822700 0.798200 O\n0.878300 0.975500 0.798200 O\n0.524500 0.402800 0.822700 O\n0.798200 0.419900 0.822700 O\n0.402800 0.080100 0.878300 O\n0.975500 0.798200 0.878300 O\n0.024500 0.322700 0.902800 O\n0.378300 0.580100 0.902800 O\n0.298200 0.322700 0.919900 O\n0.121700 0.597200 0.919900 O\n0.677300 0.097200 0.975500 O\n0.798200 0.878300 0.975500 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 8.61638241422583,
"density_atomic": 0.16246995006014323,
"volume": 492.3987480170059,
"volume_molar": 3.706618213257726,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"formation_energy": -1.37233112839295,
"spacegroup": 230
},
{
"id": "oqmd-1277436",
"created_at": "2022-09-04T15:42:03.173252Z",
"updated_at": "2022-09-04T15:42:03.173280Z",
"structure_string": "In32 O48\n1.0\n-6.287990 6.287990 6.287990\n6.287990 -6.287990 6.287990\n6.287990 6.287990 -6.287990\nIn O\n32 48\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.875000 0.250000 0.125000 In\n0.250000 0.375000 0.125000 In\n0.375000 0.750000 0.125000 In\n0.750000 0.875000 0.125000 In\n0.375000 0.125000 0.250000 In\n0.625000 0.375000 0.250000 In\n0.875000 0.625000 0.250000 In\n0.125000 0.875000 0.250000 In\n0.750000 0.125000 0.375000 In\n0.125000 0.250000 0.375000 In\n0.250000 0.625000 0.375000 In\n0.625000 0.750000 0.375000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.375000 0.250000 0.625000 In\n0.750000 0.375000 0.625000 In\n0.875000 0.750000 0.625000 In\n0.250000 0.875000 0.625000 In\n0.875000 0.125000 0.750000 In\n0.125000 0.375000 0.750000 In\n0.375000 0.625000 0.750000 In\n0.625000 0.875000 0.750000 In\n0.250000 0.125000 0.875000 In\n0.625000 0.250000 0.875000 In\n0.750000 0.625000 0.875000 In\n0.125000 0.750000 0.875000 In\n0.201800 0.121700 0.024500 O\n0.322700 0.902800 0.024500 O\n0.878300 0.402800 0.080100 O\n0.701800 0.677300 0.080100 O\n0.621700 0.419900 0.097200 O\n0.975500 0.677300 0.097200 O\n0.024500 0.201800 0.121700 O\n0.597200 0.919900 0.121700 O\n0.201800 0.580100 0.177300 O\n0.475500 0.597200 0.177300 O\n0.121700 0.024500 0.201800 O\n0.580100 0.177300 0.201800 O\n0.475500 0.378300 0.298200 O\n0.322700 0.919900 0.298200 O\n0.902800 0.024500 0.322700 O\n0.919900 0.298200 0.322700 O\n0.298200 0.475500 0.378300 O\n0.580100 0.902800 0.378300 O\n0.822700 0.524500 0.402800 O\n0.080100 0.878300 0.402800 O\n0.097200 0.621700 0.419900 O\n0.822700 0.798200 0.419900 O\n0.597200 0.177300 0.475500 O\n0.378300 0.298200 0.475500 O\n0.621700 0.701800 0.524500 O\n0.402800 0.822700 0.524500 O\n0.177300 0.201800 0.580100 O\n0.902800 0.378300 0.580100 O\n0.919900 0.121700 0.597200 O\n0.177300 0.475500 0.597200 O\n0.419900 0.097200 0.621700 O\n0.701800 0.524500 0.621700 O\n0.080100 0.701800 0.677300 O\n0.097200 0.975500 0.677300 O\n0.677300 0.080100 0.701800 O\n0.524500 0.621700 0.701800 O\n0.419900 0.822700 0.798200 O\n0.878300 0.975500 0.798200 O\n0.524500 0.402800 0.822700 O\n0.798200 0.419900 0.822700 O\n0.402800 0.080100 0.878300 O\n0.975500 0.798200 0.878300 O\n0.024500 0.322700 0.902800 O\n0.378300 0.580100 0.902800 O\n0.298200 0.322700 0.919900 O\n0.121700 0.597200 0.919900 O\n0.677300 0.097200 0.975500 O\n0.798200 0.878300 0.975500 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 7.417311612815581,
"density_atomic": 0.08044415026786036,
"volume": 994.4787748222656,
"volume_molar": 7.486113956015035,
"formula_full": "In32 O48",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"formation_energy": -1.61819883052725,
"spacegroup": 230
}
]
}