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=-nsites&page=98",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=96",
"results": [
{
"id": "oqmd-1277422",
"created_at": "2022-09-04T15:42:08.410755Z",
"updated_at": "2022-09-04T15:42:08.410776Z",
"structure_string": "Y12 Al20 O48\n1.0\n-6.004043 6.004043 6.004043\n6.004043 -6.004043 6.004043\n6.004043 6.004043 -6.004043\nAl O Y\n20 48 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.875000 0.250000 0.125000 Al\n0.750000 0.875000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.250000 0.625000 0.375000 Al\n0.625000 0.750000 0.375000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.375000 0.250000 0.625000 Al\n0.750000 0.375000 0.625000 Al\n0.875000 0.125000 0.750000 Al\n0.375000 0.625000 0.750000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.212400 0.125300 0.025300 O\n0.312900 0.900000 0.025300 O\n0.874700 0.400000 0.087100 O\n0.712400 0.687100 0.087100 O\n0.625300 0.412900 0.100000 O\n0.974700 0.687100 0.100000 O\n0.025300 0.212400 0.125300 O\n0.600000 0.912900 0.125300 O\n0.212400 0.587100 0.187100 O\n0.474700 0.600000 0.187100 O\n0.125300 0.025300 0.212400 O\n0.587100 0.187100 0.212400 O\n0.474700 0.374700 0.287600 O\n0.312900 0.912900 0.287600 O\n0.900000 0.025300 0.312900 O\n0.912900 0.287600 0.312900 O\n0.287600 0.474700 0.374700 O\n0.587100 0.900000 0.374700 O\n0.812900 0.525300 0.400000 O\n0.087100 0.874700 0.400000 O\n0.100000 0.625300 0.412900 O\n0.812900 0.787600 0.412900 O\n0.600000 0.187100 0.474700 O\n0.374700 0.287600 0.474700 O\n0.625300 0.712400 0.525300 O\n0.400000 0.812900 0.525300 O\n0.187100 0.212400 0.587100 O\n0.900000 0.374700 0.587100 O\n0.912900 0.125300 0.600000 O\n0.187100 0.474700 0.600000 O\n0.412900 0.100000 0.625300 O\n0.712400 0.525300 0.625300 O\n0.087100 0.712400 0.687100 O\n0.100000 0.974700 0.687100 O\n0.687100 0.087100 0.712400 O\n0.525300 0.625300 0.712400 O\n0.412900 0.812900 0.787600 O\n0.874700 0.974700 0.787600 O\n0.525300 0.400000 0.812900 O\n0.787600 0.412900 0.812900 O\n0.400000 0.087100 0.874700 O\n0.974700 0.787600 0.874700 O\n0.025300 0.312900 0.900000 O\n0.374700 0.587100 0.900000 O\n0.287600 0.312900 0.912900 O\n0.125300 0.600000 0.912900 O\n0.687100 0.100000 0.974700 O\n0.787600 0.874700 0.974700 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": [
"Al",
"O",
"Y"
],
"chemical_system": "Al-O-Y",
"density": 4.554333279808043,
"density_atomic": 0.09240566863441728,
"volume": 865.7477531654732,
"volume_molar": 6.517068540270269,
"formula_full": "Y12 Al20 O48",
"formula_reduced": "Y3Al5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -3.51871691715225,
"spacegroup": 230
},
{
"id": "oqmd-1277540",
"created_at": "2022-09-04T15:42:01.583256Z",
"updated_at": "2022-09-04T15:42:01.583273Z",
"structure_string": "Fe8 Co12 Si12 O48\n1.0\n-5.094289 5.094289 5.094289\n5.094289 -5.094289 5.094289\n5.094289 5.094289 -5.094289\nCo Fe O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Co\n0.375000 0.750000 0.125000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.250000 Co\n0.750000 0.125000 0.375000 Co\n0.125000 0.250000 0.375000 Co\n0.875000 0.750000 0.625000 Co\n0.250000 0.875000 0.625000 Co\n0.125000 0.375000 0.750000 Co\n0.625000 0.875000 0.750000 Co\n0.625000 0.250000 0.875000 Co\n0.750000 0.625000 0.875000 Co\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\n0.000000 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\n0.204000 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": [
"Co",
"Fe",
"O",
"Si"
],
"chemical_system": "Co-Fe-O-Si",
"density": 7.093262837033752,
"density_atomic": 0.1512792138159785,
"volume": 528.8234780048163,
"volume_molar": 3.9808117771722094,
"formula_full": "Fe8 Co12 Si12 O48",
"formula_reduced": "Fe2Co3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.14108855415903,
"spacegroup": 230
},
{
"id": "oqmd-1282740",
"created_at": "2022-09-04T15:42:36.291098Z",
"updated_at": "2022-09-04T15:42:36.291130Z",
"structure_string": "Na12 Co8 Ag12 F48\n1.0\n8.141967 4.700767 3.323944\n-8.141967 4.700767 3.323944\n0.000000 -9.401534 3.323944\nAg Co F Na\n12 8 48 12\ndirect\n0.875000 0.250000 0.125000 Ag\n0.750000 0.875001 0.125000 Ag\n0.125000 0.875000 0.250000 Ag\n0.625000 0.375001 0.250000 Ag\n0.625000 0.750000 0.375000 Ag\n0.250000 0.625000 0.375001 Ag\n0.375001 0.250000 0.625000 Ag\n0.750000 0.375000 0.625000 Ag\n0.375000 0.625000 0.750000 Ag\n0.875001 0.125000 0.750000 Ag\n0.250000 0.125000 0.875000 Ag\n0.125000 0.750000 0.875001 Ag\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\n0.208785 0.115788 0.027487 F\n0.318702 0.911699 0.027487 F\n0.615787 0.407002 0.088300 F\n0.972513 0.681299 0.088300 F\n0.708786 0.681299 0.092998 F\n0.884212 0.411699 0.092998 F\n0.588300 0.907002 0.115787 F\n0.027487 0.208785 0.115788 F\n0.472513 0.588300 0.181299 F\n0.208786 0.592998 0.181299 F\n0.115788 0.027487 0.208785 F\n0.592998 0.181299 0.208786 F\n0.472512 0.384212 0.291214 F\n0.318702 0.907002 0.291214 F\n0.911699 0.027487 0.318702 F\n0.907002 0.291214 0.318702 F\n0.592998 0.911699 0.384212 F\n0.291214 0.472512 0.384212 F\n0.818702 0.791214 0.407002 F\n0.088300 0.615787 0.407002 F\n0.818702 0.527487 0.411699 F\n0.092998 0.884212 0.411699 F\n0.384212 0.291214 0.472512 F\n0.588300 0.181299 0.472513 F\n0.615788 0.708785 0.527487 F\n0.411699 0.818702 0.527487 F\n0.907002 0.115787 0.588300 F\n0.181299 0.472513 0.588300 F\n0.181299 0.208786 0.592998 F\n0.911699 0.384212 0.592998 F\n0.407002 0.088300 0.615787 F\n0.708785 0.527487 0.615788 F\n0.092998 0.708786 0.681299 F\n0.088300 0.972513 0.681299 F\n0.527487 0.615788 0.708785 F\n0.681299 0.092998 0.708786 F\n0.407002 0.818702 0.791214 F\n0.884212 0.972512 0.791214 F\n0.791214 0.407002 0.818702 F\n0.527487 0.411699 0.818702 F\n0.411699 0.092998 0.884212 F\n0.972512 0.791214 0.884212 F\n0.291214 0.318702 0.907002 F\n0.115787 0.588300 0.907002 F\n0.027487 0.318702 0.911699 F\n0.384212 0.592998 0.911699 F\n0.791214 0.884212 0.972512 F\n0.681299 0.088300 0.972513 F\n0.374999 0.750000 0.124999 Na\n0.250000 0.375000 0.125000 Na\n0.874999 0.624999 0.250000 Na\n0.375000 0.125000 0.250000 Na\n0.750000 0.124999 0.374999 Na\n0.125000 0.250000 0.375000 Na\n0.250000 0.874999 0.624999 Na\n0.875000 0.750000 0.625000 Na\n0.124999 0.374999 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.624999 0.250000 0.874999 Na\n0.750000 0.625000 0.875000 Na\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Co",
"F",
"Na"
],
"chemical_system": "Ag-Co-F-Na",
"density": 6.425548353778446,
"density_atomic": 0.10480620004201961,
"volume": 763.3136204530443,
"volume_molar": 5.74597758299181,
"formula_full": "Na12 Co8 Ag12 F48",
"formula_reduced": "Na3Co2Ag3F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.94375590685641,
"spacegroup": 230
},
{
"id": "oqmd-1277431",
"created_at": "2022-09-04T15:42:08.158142Z",
"updated_at": "2022-09-04T15:42:08.158160Z",
"structure_string": "Ga8 Fe12 Si12 O48\n1.0\n-5.824124 5.824124 5.824124\n5.824124 -5.824124 5.824124\n5.824124 5.824124 -5.824124\nFe Ga O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Fe\n0.375000 0.750000 0.125000 Fe\n0.375000 0.125000 0.250000 Fe\n0.875000 0.625000 0.250000 Fe\n0.750000 0.125000 0.375000 Fe\n0.125000 0.250000 0.375000 Fe\n0.875000 0.750000 0.625000 Fe\n0.250000 0.875000 0.625000 Fe\n0.125000 0.375000 0.750000 Fe\n0.625000 0.875000 0.750000 Fe\n0.625000 0.250000 0.875000 Fe\n0.750000 0.625000 0.875000 Fe\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\n0.202190 0.118860 0.015370 O\n0.313180 0.896510 0.015370 O\n0.881140 0.396510 0.083330 O\n0.702190 0.686820 0.083330 O\n0.618860 0.416670 0.103490 O\n0.984630 0.686820 0.103490 O\n0.015370 0.202190 0.118860 O\n0.603490 0.916670 0.118860 O\n0.202190 0.583330 0.186820 O\n0.484630 0.603490 0.186820 O\n0.118860 0.015370 0.202190 O\n0.583330 0.186820 0.202190 O\n0.484630 0.381140 0.297810 O\n0.313180 0.916670 0.297810 O\n0.896510 0.015370 0.313180 O\n0.916670 0.297810 0.313180 O\n0.297810 0.484630 0.381140 O\n0.583330 0.896510 0.381140 O\n0.813180 0.515370 0.396510 O\n0.083330 0.881140 0.396510 O\n0.103490 0.618860 0.416670 O\n0.813180 0.797810 0.416670 O\n0.603490 0.186820 0.484630 O\n0.381140 0.297810 0.484630 O\n0.618860 0.702190 0.515370 O\n0.396510 0.813180 0.515370 O\n0.186820 0.202190 0.583330 O\n0.896510 0.381140 0.583330 O\n0.916670 0.118860 0.603490 O\n0.186820 0.484630 0.603490 O\n0.416670 0.103490 0.618860 O\n0.702190 0.515370 0.618860 O\n0.083330 0.702190 0.686820 O\n0.103490 0.984630 0.686820 O\n0.686820 0.083330 0.702190 O\n0.515370 0.618860 0.702190 O\n0.416670 0.813180 0.797810 O\n0.881140 0.984630 0.797810 O\n0.515370 0.396510 0.813180 O\n0.797810 0.416670 0.813180 O\n0.396510 0.083330 0.881140 O\n0.984630 0.797810 0.881140 O\n0.015370 0.313180 0.896510 O\n0.381140 0.583330 0.896510 O\n0.297810 0.313180 0.916670 O\n0.118860 0.603490 0.916670 O\n0.686820 0.103490 0.984630 O\n0.797810 0.881140 0.984630 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": [
"Fe",
"Ga",
"O",
"Si"
],
"chemical_system": "Fe-Ga-O-Si",
"density": 4.902271244525607,
"density_atomic": 0.10123674126133644,
"volume": 790.2269374068936,
"volume_molar": 5.948572311760029,
"formula_full": "Ga8 Fe12 Si12 O48",
"formula_reduced": "Ga2Fe3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.35160897816439,
"spacegroup": 230
},
{
"id": "oqmd-1282776",
"created_at": "2022-09-04T15:42:35.796901Z",
"updated_at": "2022-09-04T15:42:35.796923Z",
"structure_string": "Sc12 Ag12 Te8 O48\n1.0\n10.254021 0.000000 0.000000\n-3.418007 9.667584 0.000000\n-3.418007 -4.833792 8.372373\nAg O Sc Te\n12 48 12 8\ndirect\n0.750000 0.374999 0.125000 Ag\n0.875000 0.750000 0.125000 Ag\n0.125000 0.375001 0.250000 Ag\n0.625000 0.875000 0.250000 Ag\n0.250000 0.125000 0.375001 Ag\n0.625001 0.250000 0.375001 Ag\n0.375001 0.750000 0.625000 Ag\n0.750000 0.875000 0.625001 Ag\n0.374999 0.125000 0.750000 Ag\n0.875000 0.625001 0.750000 Ag\n0.125000 0.249999 0.875000 Ag\n0.250000 0.625000 0.875000 Ag\n0.324929 0.408486 0.033773 O\n0.208843 0.625288 0.033773 O\n0.708843 0.175069 0.083555 O\n0.874713 0.908487 0.083557 O\n0.966228 0.175071 0.091515 O\n0.625288 0.916444 0.091515 O\n0.591514 0.416444 0.125286 O\n0.033772 0.708843 0.125286 O\n0.208843 0.083557 0.175070 O\n0.466228 0.091515 0.175071 O\n0.125288 0.533773 0.208843 O\n0.583557 0.675071 0.208843 O\n0.466227 0.874713 0.291156 O\n0.324930 0.416445 0.291157 O\n0.908486 0.533773 0.324929 O\n0.916445 0.791157 0.324930 O\n0.583557 0.408485 0.374713 O\n0.291158 0.966228 0.374714 O\n0.824931 0.033773 0.408486 O\n0.083557 0.374713 0.408486 O\n0.824929 0.291156 0.416443 O\n0.091515 0.125288 0.416445 O\n0.591514 0.675071 0.466228 O\n0.374713 0.791157 0.466228 O\n0.625287 0.208843 0.533773 O\n0.408485 0.324930 0.533773 O\n0.175070 0.708843 0.583557 O\n0.908487 0.874714 0.583557 O\n0.916444 0.625287 0.591514 O\n0.175071 0.966228 0.591515 O\n0.708844 0.033773 0.625287 O\n0.416445 0.591514 0.625288 O\n0.083556 0.208843 0.675071 O\n0.091513 0.466227 0.675071 O\n0.533773 0.125286 0.708843 O\n0.675071 0.583557 0.708843 O\n0.416444 0.324929 0.791157 O\n0.874714 0.466228 0.791158 O\n0.791157 0.916444 0.824929 O\n0.533773 0.908487 0.824931 O\n0.966228 0.291157 0.874713 O\n0.408486 0.583557 0.874713 O\n0.374713 0.083555 0.908487 O\n0.033773 0.824929 0.908487 O\n0.125287 0.091515 0.916444 O\n0.291157 0.824929 0.916444 O\n0.791157 0.374713 0.966228 O\n0.675071 0.591514 0.966228 O\n0.375001 0.250000 0.125000 Sc\n0.249999 0.875000 0.125000 Sc\n0.875000 0.125000 0.249999 Sc\n0.375001 0.625001 0.250000 Sc\n0.125000 0.750000 0.374999 Sc\n0.750000 0.625000 0.375001 Sc\n0.875000 0.250000 0.625000 Sc\n0.250000 0.375001 0.625001 Sc\n0.625000 0.375001 0.750000 Sc\n0.125000 0.875000 0.750000 Sc\n0.750000 0.125000 0.875000 Sc\n0.625001 0.750000 0.875000 Sc\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.499999 0.499999 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.499999 0.000000 0.499999 Te\n0.000000 0.499999 0.499999 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"O",
"Sc",
"Te"
],
"chemical_system": "Ag-O-Sc-Te",
"density": 7.2479637603226115,
"density_atomic": 0.09638939662821595,
"volume": 829.9668096125596,
"volume_molar": 6.247721192018694,
"formula_full": "Sc12 Ag12 Te8 O48",
"formula_reduced": "Sc3Ag3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.69219224936059,
"spacegroup": 230
},
{
"id": "oqmd-1282713",
"created_at": "2022-09-04T15:42:35.285481Z",
"updated_at": "2022-09-04T15:42:35.285502Z",
"structure_string": "Li12 Yb12 S8 O48\n1.0\n10.458256 0.000000 0.000000\n-3.486085 9.860138 0.000000\n-3.486085 -4.930069 8.539130\nLi O S Yb\n12 48 8 12\ndirect\n0.874999 0.750000 0.125000 Li\n0.750000 0.375000 0.125001 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375000 Li\n0.375000 0.750000 0.624999 Li\n0.750000 0.874999 0.625000 Li\n0.375000 0.125001 0.750000 Li\n0.874999 0.625000 0.750000 Li\n0.125000 0.249999 0.874999 Li\n0.250000 0.625000 0.875000 Li\n0.333663 0.410284 0.020584 O\n0.186920 0.610300 0.020584 O\n0.889701 0.910285 0.076621 O\n0.686921 0.166336 0.076621 O\n0.979415 0.166336 0.089716 O\n0.610299 0.923379 0.089716 O\n0.589715 0.423379 0.110299 O\n0.020585 0.686921 0.110300 O\n0.479416 0.089716 0.166336 O\n0.186920 0.076621 0.166336 O\n0.576620 0.666336 0.186920 O\n0.110299 0.520585 0.186921 O\n0.479416 0.889700 0.313079 O\n0.333664 0.423380 0.313080 O\n0.910284 0.520584 0.333663 O\n0.923379 0.813080 0.333664 O\n0.576621 0.410285 0.389700 O\n0.313079 0.979415 0.389700 O\n0.076621 0.389700 0.410284 O\n0.833664 0.020584 0.410285 O\n0.089716 0.110299 0.423380 O\n0.833663 0.313079 0.423380 O\n0.589716 0.666336 0.479416 O\n0.389700 0.813079 0.479416 O\n0.610300 0.186920 0.520584 O\n0.410285 0.333664 0.520585 O\n0.166336 0.686920 0.576621 O\n0.910286 0.889700 0.576621 O\n0.923379 0.610300 0.589715 O\n0.166336 0.979415 0.589715 O\n0.686920 0.020584 0.610299 O\n0.423380 0.589716 0.610300 O\n0.076620 0.186920 0.666336 O\n0.089716 0.479416 0.666336 O\n0.520584 0.110299 0.686920 O\n0.666336 0.576621 0.686921 O\n0.423379 0.333663 0.813079 O\n0.889700 0.479416 0.813081 O\n0.813079 0.923379 0.833663 O\n0.520585 0.910286 0.833664 O\n0.410284 0.576620 0.889700 O\n0.979416 0.313080 0.889700 O\n0.020584 0.833664 0.910285 O\n0.389701 0.076621 0.910286 O\n0.110300 0.089716 0.923379 O\n0.313080 0.833663 0.923379 O\n0.813080 0.389700 0.979415 O\n0.666336 0.589715 0.979415 O\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.500000 S\n0.375000 0.250000 0.125000 Yb\n0.249999 0.874999 0.125000 Yb\n0.874999 0.125000 0.249999 Yb\n0.375000 0.625000 0.250000 Yb\n0.750000 0.624999 0.375000 Yb\n0.125001 0.750000 0.375000 Yb\n0.875000 0.250000 0.625000 Yb\n0.250000 0.375000 0.625000 Yb\n0.624999 0.375000 0.750000 Yb\n0.125000 0.874999 0.750000 Yb\n0.750000 0.125000 0.874999 Yb\n0.625000 0.750000 0.874999 Yb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"S",
"Yb"
],
"chemical_system": "Li-O-S-Yb",
"density": 6.004850069221609,
"density_atomic": 0.09085191794960946,
"volume": 880.5537825230236,
"volume_molar": 6.628523531380095,
"formula_full": "Li12 Yb12 S8 O48",
"formula_reduced": "Li3Yb3(SO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.09668828292859,
"spacegroup": 230
},
{
"id": "oqmd-1282747",
"created_at": "2022-09-04T15:42:35.734082Z",
"updated_at": "2022-09-04T15:42:35.734107Z",
"structure_string": "Na12 Li12 Cr8 Cl48\n1.0\n9.413543 5.434912 3.843063\n-9.413543 5.434912 3.843063\n0.000000 -10.869823 3.843063\nCl Cr Li Na\n48 8 12 12\ndirect\n0.207655 0.115433 0.027160 Cl\n0.319505 0.911727 0.027160 Cl\n0.972840 0.680495 0.088273 Cl\n0.615433 0.407779 0.088274 Cl\n0.707655 0.680495 0.092221 Cl\n0.884567 0.411727 0.092222 Cl\n0.588273 0.907778 0.115433 Cl\n0.027160 0.207655 0.115433 Cl\n0.472840 0.588274 0.180495 Cl\n0.207655 0.592222 0.180495 Cl\n0.115433 0.027160 0.207655 Cl\n0.592222 0.180495 0.207655 Cl\n0.472840 0.384567 0.292345 Cl\n0.319505 0.907779 0.292345 Cl\n0.911727 0.027160 0.319505 Cl\n0.907779 0.292345 0.319505 Cl\n0.592221 0.911726 0.384567 Cl\n0.292345 0.472840 0.384567 Cl\n0.819505 0.792345 0.407778 Cl\n0.088274 0.615433 0.407779 Cl\n0.819505 0.527160 0.411726 Cl\n0.092222 0.884567 0.411727 Cl\n0.588274 0.180495 0.472840 Cl\n0.384567 0.292345 0.472840 Cl\n0.615433 0.707655 0.527160 Cl\n0.411726 0.819505 0.527160 Cl\n0.907778 0.115433 0.588273 Cl\n0.180495 0.472840 0.588274 Cl\n0.911726 0.384567 0.592221 Cl\n0.180495 0.207655 0.592222 Cl\n0.707655 0.527160 0.615433 Cl\n0.407779 0.088274 0.615433 Cl\n0.092221 0.707655 0.680495 Cl\n0.088273 0.972840 0.680495 Cl\n0.680495 0.092221 0.707655 Cl\n0.527160 0.615433 0.707655 Cl\n0.407778 0.819505 0.792345 Cl\n0.884567 0.972840 0.792345 Cl\n0.792345 0.407778 0.819505 Cl\n0.527160 0.411726 0.819505 Cl\n0.972840 0.792345 0.884567 Cl\n0.411727 0.092222 0.884567 Cl\n0.115433 0.588273 0.907778 Cl\n0.292345 0.319505 0.907779 Cl\n0.384567 0.592221 0.911726 Cl\n0.027160 0.319505 0.911727 Cl\n0.680495 0.088273 0.972840 Cl\n0.792345 0.884567 0.972840 Cl\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500001 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500001 Cr\n0.500001 0.500001 0.500001 Cr\n0.875000 0.250000 0.124999 Li\n0.750000 0.875001 0.125000 Li\n0.124999 0.875000 0.250000 Li\n0.625000 0.375000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.625000 0.750000 0.375001 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.375001 0.625000 Li\n0.875001 0.125000 0.750000 Li\n0.375001 0.625000 0.750000 Li\n0.250000 0.124999 0.875000 Li\n0.125000 0.750000 0.875001 Li\n0.250000 0.375001 0.125000 Na\n0.375000 0.750000 0.125000 Na\n0.375001 0.125000 0.250000 Na\n0.875001 0.625000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375001 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875001 0.625000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.625000 0.250000 0.875001 Na\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cl",
"Cr",
"Li",
"Na"
],
"chemical_system": "Cl-Cr-Li-Na",
"density": 3.4864228957742176,
"density_atomic": 0.06781341757472895,
"volume": 1179.7075396154705,
"volume_molar": 8.880456073997049,
"formula_full": "Na12 Li12 Cr8 Cl48",
"formula_reduced": "Na3Li3(CrCl6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.74362204049922,
"spacegroup": 230
},
{
"id": "oqmd-119914",
"created_at": "2022-09-04T15:52:19.061707Z",
"updated_at": "2022-09-04T15:52:19.061748Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.014760 6.014760 6.014760\n6.014760 -6.014760 6.014760\n6.014760 6.014760 -6.014760\nCa Fe 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 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 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\n0.305828 0.894787 0.011225 O\n0.205396 0.116438 0.011225 O\n0.883562 0.394787 0.088959 O\n0.705396 0.694172 0.088959 O\n0.988775 0.694172 0.105213 O\n0.616438 0.411041 0.105213 O\n0.605213 0.911041 0.116438 O\n0.011225 0.205396 0.116438 O\n0.205396 0.588959 0.194172 O\n0.488775 0.605213 0.194172 O\n0.588959 0.194172 0.205396 O\n0.116438 0.011225 0.205396 O\n0.488775 0.383562 0.294604 O\n0.305828 0.911041 0.294604 O\n0.894787 0.011225 0.305828 O\n0.911041 0.294604 0.305828 O\n0.294604 0.488775 0.383562 O\n0.588959 0.894787 0.383562 O\n0.805828 0.511225 0.394787 O\n0.088959 0.883562 0.394787 O\n0.105213 0.616438 0.411041 O\n0.805828 0.794604 0.411041 O\n0.605213 0.194172 0.488775 O\n0.383562 0.294604 0.488775 O\n0.616438 0.705396 0.511225 O\n0.394787 0.805828 0.511225 O\n0.194172 0.205396 0.588959 O\n0.894787 0.383562 0.588959 O\n0.911041 0.116438 0.605213 O\n0.194172 0.488775 0.605213 O\n0.411041 0.105213 0.616438 O\n0.705396 0.511225 0.616438 O\n0.088959 0.705396 0.694172 O\n0.105213 0.988775 0.694172 O\n0.694172 0.088959 0.705396 O\n0.511225 0.616438 0.705396 O\n0.883562 0.988775 0.794604 O\n0.411041 0.805828 0.794604 O\n0.511225 0.394787 0.805828 O\n0.794604 0.411041 0.805828 O\n0.394787 0.088959 0.883562 O\n0.988775 0.794604 0.883562 O\n0.383562 0.588959 0.894787 O\n0.011225 0.305828 0.894787 O\n0.294604 0.305828 0.911041 O\n0.116438 0.605213 0.911041 O\n0.694172 0.105213 0.988775 O\n0.794604 0.883562 0.988775 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",
"Fe",
"O",
"Si"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.877984169023579,
"density_atomic": 0.09191260752574835,
"volume": 870.3920186095128,
"volume_molar": 6.5520290655587825,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.9017472333686776,
"spacegroup": 230
},
{
"id": "oqmd-1282714",
"created_at": "2022-09-04T15:42:35.279176Z",
"updated_at": "2022-09-04T15:42:35.279199Z",
"structure_string": "Li12 Zr8 Bi12 O48\n1.0\n10.906235 0.000000 0.000000\n-3.635412 10.282497 0.000000\n-3.635412 -5.141249 8.904904\nBi Li O Zr\n12 12 48 8\ndirect\n0.375000 0.250000 0.125000 Bi\n0.250000 0.875000 0.125000 Bi\n0.875000 0.125000 0.250000 Bi\n0.375000 0.625000 0.250000 Bi\n0.750000 0.625000 0.375000 Bi\n0.125001 0.750000 0.375000 Bi\n0.875000 0.250000 0.625000 Bi\n0.250000 0.375000 0.625000 Bi\n0.625000 0.375000 0.750000 Bi\n0.125000 0.875000 0.750000 Bi\n0.750000 0.125000 0.875000 Bi\n0.625000 0.750000 0.875000 Bi\n0.875000 0.750000 0.125000 Li\n0.750000 0.375000 0.125001 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625000 0.250000 0.375000 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875000 0.625000 Li\n0.375000 0.125001 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.329305 0.409159 0.024252 O\n0.194947 0.615094 0.024252 O\n0.694948 0.170695 0.079854 O\n0.884906 0.909159 0.079854 O\n0.975748 0.170695 0.090841 O\n0.615093 0.920146 0.090841 O\n0.590841 0.420146 0.115093 O\n0.024253 0.694948 0.115094 O\n0.475748 0.090841 0.170694 O\n0.194947 0.079854 0.170695 O\n0.115093 0.524253 0.194947 O\n0.579854 0.670695 0.194947 O\n0.475748 0.884906 0.305052 O\n0.329305 0.420147 0.305053 O\n0.909159 0.524252 0.329305 O\n0.920146 0.805053 0.329305 O\n0.579854 0.409160 0.384906 O\n0.305052 0.975748 0.384906 O\n0.829305 0.024252 0.409159 O\n0.079854 0.384906 0.409159 O\n0.090841 0.115093 0.420147 O\n0.829305 0.305052 0.420147 O\n0.590842 0.670695 0.475748 O\n0.384906 0.805052 0.475748 O\n0.615094 0.194947 0.524253 O\n0.409160 0.329305 0.524253 O\n0.170695 0.694947 0.579854 O\n0.909159 0.884906 0.579854 O\n0.920146 0.615094 0.590841 O\n0.170694 0.975748 0.590841 O\n0.694947 0.024252 0.615093 O\n0.420147 0.590842 0.615094 O\n0.079853 0.194947 0.670695 O\n0.090841 0.475748 0.670695 O\n0.524252 0.115093 0.694947 O\n0.670695 0.579854 0.694948 O\n0.420146 0.329305 0.805052 O\n0.884906 0.475748 0.805053 O\n0.524253 0.909159 0.829305 O\n0.805052 0.920146 0.829305 O\n0.975748 0.305053 0.884906 O\n0.409159 0.579854 0.884906 O\n0.024252 0.829305 0.909159 O\n0.384906 0.079854 0.909159 O\n0.115094 0.090841 0.920146 O\n0.305053 0.829305 0.920146 O\n0.805053 0.384906 0.975748 O\n0.670695 0.590841 0.975748 O\n0.000000 0.000000 0.000000 Zr\n0.500001 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500001 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500001 Zr\n0.500001 0.500001 0.500001 Zr\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Bi",
"Li",
"O",
"Zr"
],
"chemical_system": "Bi-Li-O-Zr",
"density": 6.798990041138492,
"density_atomic": 0.08011010524840659,
"volume": 998.6255760360672,
"volume_molar": 7.517329731781598,
"formula_full": "Li12 Zr8 Bi12 O48",
"formula_reduced": "Li3Zr2(BiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.02307814590225,
"spacegroup": 230
},
{
"id": "oqmd-1282704",
"created_at": "2022-09-04T15:42:24.903133Z",
"updated_at": "2022-09-04T15:42:24.903149Z",
"structure_string": "Li12 Y12 Ru8 O48\n1.0\n8.567410 4.946397 3.497631\n-8.567410 4.946397 3.497631\n0.000000 -9.892793 3.497631\nLi O Ru Y\n12 48 8 12\ndirect\n0.875000 0.250001 0.125000 Li\n0.750000 0.874999 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250001 Li\n0.250000 0.625000 0.375000 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.250001 0.125000 0.875000 Li\n0.202043 0.117562 0.027422 O\n0.325380 0.909860 0.027422 O\n0.882437 0.409860 0.084479 O\n0.702043 0.674620 0.084480 O\n0.617562 0.415520 0.090140 O\n0.972579 0.674620 0.090140 O\n0.027423 0.202042 0.117562 O\n0.590140 0.915520 0.117562 O\n0.202041 0.584480 0.174619 O\n0.472578 0.590140 0.174620 O\n0.584480 0.174619 0.202041 O\n0.117563 0.027422 0.202042 O\n0.472578 0.382438 0.297958 O\n0.325380 0.915521 0.297958 O\n0.909860 0.027422 0.325380 O\n0.915521 0.297958 0.325380 O\n0.297958 0.472578 0.382438 O\n0.584481 0.909861 0.382438 O\n0.825380 0.527422 0.409860 O\n0.084479 0.882437 0.409860 O\n0.090140 0.617562 0.415520 O\n0.825381 0.797958 0.415520 O\n0.590140 0.174620 0.472578 O\n0.382438 0.297958 0.472578 O\n0.617562 0.702042 0.527422 O\n0.409860 0.825380 0.527422 O\n0.174619 0.202041 0.584480 O\n0.909861 0.382438 0.584481 O\n0.915521 0.117562 0.590140 O\n0.174620 0.472578 0.590140 O\n0.415520 0.090140 0.617562 O\n0.702042 0.527422 0.617562 O\n0.084480 0.702043 0.674620 O\n0.090140 0.972578 0.674620 O\n0.527422 0.617562 0.702042 O\n0.674620 0.084480 0.702043 O\n0.882439 0.972578 0.797958 O\n0.415520 0.825380 0.797959 O\n0.527422 0.409860 0.825380 O\n0.797959 0.415520 0.825380 O\n0.409860 0.084479 0.882437 O\n0.972579 0.797958 0.882438 O\n0.027422 0.325380 0.909860 O\n0.382438 0.584481 0.909861 O\n0.297958 0.325380 0.915521 O\n0.117562 0.590140 0.915521 O\n0.674620 0.090140 0.972578 O\n0.797959 0.882438 0.972578 O\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\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\n0.125000 0.250000 0.375000 Y\n0.750000 0.125000 0.375000 Y\n0.875000 0.750000 0.625000 Y\n0.250000 0.874999 0.625000 Y\n0.125000 0.375000 0.750000 Y\n0.625000 0.874999 0.750000 Y\n0.625000 0.250000 0.874999 Y\n0.750000 0.625000 0.874999 Y\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Ru",
"Y"
],
"chemical_system": "Li-O-Ru-Y",
"density": 5.091217758191535,
"density_atomic": 0.08995519625414874,
"volume": 889.3316154186077,
"volume_molar": 6.694600212961302,
"formula_full": "Li12 Y12 Ru8 O48",
"formula_reduced": "Li3Y3(RuO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.36551207202725,
"spacegroup": 230
},
{
"id": "oqmd-1277458",
"created_at": "2022-09-04T15:42:00.201986Z",
"updated_at": "2022-09-04T15:42:00.202016Z",
"structure_string": "Cr8 Co12 Si12 O48\n1.0\n-5.622102 5.622102 5.622102\n5.622102 -5.622102 5.622102\n5.622102 5.622102 -5.622102\nCo Cr O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Co\n0.375000 0.750000 0.125000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.250000 Co\n0.750000 0.125000 0.375000 Co\n0.125000 0.250000 0.375000 Co\n0.875000 0.750000 0.625000 Co\n0.250000 0.875000 0.625000 Co\n0.125000 0.375000 0.750000 Co\n0.625000 0.875000 0.750000 Co\n0.625000 0.250000 0.875000 Co\n0.750000 0.625000 0.875000 Co\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\n0.313400 0.897800 0.016800 O\n0.203400 0.119000 0.016800 O\n0.881000 0.397800 0.084400 O\n0.703400 0.686600 0.084400 O\n0.619000 0.415600 0.102200 O\n0.983200 0.686600 0.102200 O\n0.016800 0.203400 0.119000 O\n0.602200 0.915600 0.119000 O\n0.203400 0.584400 0.186600 O\n0.483200 0.602200 0.186600 O\n0.119000 0.016800 0.203400 O\n0.584400 0.186600 0.203400 O\n0.483200 0.381000 0.296600 O\n0.313400 0.915600 0.296600 O\n0.897800 0.016800 0.313400 O\n0.915600 0.296600 0.313400 O\n0.296600 0.483200 0.381000 O\n0.584400 0.897800 0.381000 O\n0.813400 0.516800 0.397800 O\n0.084400 0.881000 0.397800 O\n0.102200 0.619000 0.415600 O\n0.813400 0.796600 0.415600 O\n0.602200 0.186600 0.483200 O\n0.381000 0.296600 0.483200 O\n0.619000 0.703400 0.516800 O\n0.397800 0.813400 0.516800 O\n0.186600 0.203400 0.584400 O\n0.897800 0.381000 0.584400 O\n0.915600 0.119000 0.602200 O\n0.186600 0.483200 0.602200 O\n0.415600 0.102200 0.619000 O\n0.703400 0.516800 0.619000 O\n0.084400 0.703400 0.686600 O\n0.102200 0.983200 0.686600 O\n0.686600 0.084400 0.703400 O\n0.516800 0.619000 0.703400 O\n0.415600 0.813400 0.796600 O\n0.881000 0.983200 0.796600 O\n0.516800 0.397800 0.813400 O\n0.796600 0.415600 0.813400 O\n0.397800 0.084400 0.881000 O\n0.983200 0.796600 0.881000 O\n0.016800 0.313400 0.897800 O\n0.381000 0.584400 0.897800 O\n0.296600 0.313400 0.915600 O\n0.119000 0.602200 0.915600 O\n0.686600 0.102200 0.983200 O\n0.796600 0.881000 0.983200 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": [
"Co",
"Cr",
"O",
"Si"
],
"chemical_system": "Co-Cr-O-Si",
"density": 5.205232871395562,
"density_atomic": 0.11254697685703302,
"volume": 710.8142949199157,
"volume_molar": 5.3507796727848564,
"formula_full": "Cr8 Co12 Si12 O48",
"formula_reduced": "Cr2Co3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.34803271874353,
"spacegroup": 230
},
{
"id": "oqmd-1282708",
"created_at": "2022-09-04T15:42:24.894589Z",
"updated_at": "2022-09-04T15:42:24.894615Z",
"structure_string": "Li12 Yb12 Mn8 O48\n1.0\n9.900960 0.000000 0.000000\n-3.300320 9.334715 0.000000\n-3.300320 -4.667357 8.084100\nLi Mn O Yb\n12 8 48 12\ndirect\n0.875000 0.750000 0.124999 Li\n0.750001 0.375001 0.125001 Li\n0.124999 0.375000 0.250001 Li\n0.625000 0.875000 0.250001 Li\n0.250001 0.124999 0.375000 Li\n0.625001 0.250001 0.375000 Li\n0.375000 0.750001 0.625000 Li\n0.750001 0.875000 0.625001 Li\n0.375001 0.125001 0.750001 Li\n0.875000 0.625001 0.750001 Li\n0.124999 0.250000 0.875000 Li\n0.250001 0.625000 0.875000 Li\n0.000000 0.000000 0.000000 Mn\n0.500001 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500001 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500001 Mn\n0.500001 0.500001 0.500001 Mn\n0.327706 0.409569 0.025880 O\n0.198174 0.616313 0.025880 O\n0.698175 0.172294 0.081862 O\n0.883688 0.909568 0.081863 O\n0.974120 0.172295 0.090432 O\n0.616312 0.918138 0.090432 O\n0.590432 0.418138 0.116312 O\n0.025880 0.698175 0.116312 O\n0.474120 0.090432 0.172294 O\n0.198175 0.081863 0.172295 O\n0.116312 0.525881 0.198174 O\n0.581863 0.672295 0.198175 O\n0.474120 0.883688 0.301825 O\n0.327707 0.418138 0.301826 O\n0.909568 0.525880 0.327706 O\n0.918138 0.801826 0.327707 O\n0.581862 0.409569 0.383688 O\n0.301825 0.974120 0.383688 O\n0.827707 0.025880 0.409569 O\n0.081863 0.383688 0.409569 O\n0.827705 0.301825 0.418137 O\n0.090432 0.116312 0.418138 O\n0.590432 0.672294 0.474120 O\n0.383688 0.801826 0.474120 O\n0.616312 0.198175 0.525880 O\n0.409569 0.327707 0.525881 O\n0.172295 0.698175 0.581862 O\n0.909569 0.883688 0.581862 O\n0.172294 0.974119 0.590431 O\n0.918137 0.616312 0.590432 O\n0.698175 0.025880 0.616312 O\n0.418138 0.590432 0.616313 O\n0.081862 0.198174 0.672294 O\n0.090432 0.474120 0.672295 O\n0.525880 0.116312 0.698175 O\n0.672294 0.581862 0.698175 O\n0.418138 0.327706 0.801826 O\n0.883688 0.474120 0.801826 O\n0.801826 0.918137 0.827705 O\n0.525881 0.909569 0.827707 O\n0.974120 0.301826 0.883688 O\n0.409569 0.581863 0.883688 O\n0.025880 0.827705 0.909568 O\n0.383688 0.081862 0.909569 O\n0.116311 0.090432 0.918137 O\n0.301826 0.827706 0.918138 O\n0.801826 0.383688 0.974119 O\n0.672295 0.590432 0.974120 O\n0.375000 0.250001 0.124999 Yb\n0.250000 0.875000 0.124999 Yb\n0.875000 0.124999 0.250000 Yb\n0.375000 0.625001 0.250001 Yb\n0.750001 0.625000 0.375000 Yb\n0.125001 0.750001 0.375001 Yb\n0.875000 0.250001 0.625000 Yb\n0.250001 0.375000 0.625001 Yb\n0.124999 0.875000 0.750000 Yb\n0.625000 0.375000 0.750001 Yb\n0.750000 0.124999 0.875000 Yb\n0.625001 0.750001 0.875000 Yb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"Yb"
],
"chemical_system": "Li-Mn-O-Yb",
"density": 7.483660862947083,
"density_atomic": 0.10707299259539997,
"volume": 747.1538626206001,
"volume_molar": 5.624332162598695,
"formula_full": "Li12 Yb12 Mn8 O48",
"formula_reduced": "Li3Yb3Mn2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.87435360374844,
"spacegroup": 230
}
]
}