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=80",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=78",
"results": [
{
"id": "oqmd-117134",
"created_at": "2022-09-04T15:52:18.914665Z",
"updated_at": "2022-09-04T15:52:18.914684Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.714412 5.714412 5.714412\n5.714412 -5.714412 5.714412\n5.714412 5.714412 -5.714412\nAl Mg O Si\n8 12 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\n0.000000 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 0.750000 0.125000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.625000 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\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.205326 0.120758 0.019637 O\n0.314312 0.898879 0.019637 O\n0.879242 0.398879 0.084568 O\n0.705326 0.685688 0.084568 O\n0.620758 0.415432 0.101121 O\n0.980363 0.685688 0.101121 O\n0.601121 0.915432 0.120758 O\n0.019637 0.205326 0.120758 O\n0.205326 0.584568 0.185688 O\n0.480363 0.601121 0.185688 O\n0.584568 0.185688 0.205326 O\n0.120758 0.019637 0.205326 O\n0.480363 0.379242 0.294674 O\n0.314312 0.915432 0.294674 O\n0.915432 0.294674 0.314312 O\n0.898879 0.019637 0.314312 O\n0.294674 0.480363 0.379242 O\n0.584568 0.898879 0.379242 O\n0.814312 0.519637 0.398879 O\n0.084568 0.879242 0.398879 O\n0.101121 0.620758 0.415432 O\n0.814312 0.794674 0.415432 O\n0.601121 0.185688 0.480363 O\n0.379242 0.294674 0.480363 O\n0.620758 0.705326 0.519637 O\n0.398879 0.814312 0.519637 O\n0.185688 0.205326 0.584568 O\n0.898879 0.379242 0.584568 O\n0.915432 0.120758 0.601121 O\n0.185688 0.480363 0.601121 O\n0.415432 0.101121 0.620758 O\n0.705326 0.519637 0.620758 O\n0.084568 0.705326 0.685688 O\n0.101121 0.980363 0.685688 O\n0.685688 0.084568 0.705326 O\n0.519637 0.620758 0.705326 O\n0.415432 0.814312 0.794674 O\n0.879242 0.980363 0.794674 O\n0.519637 0.398879 0.814312 O\n0.794674 0.415432 0.814312 O\n0.398879 0.084568 0.879242 O\n0.980363 0.794674 0.879242 O\n0.019637 0.314312 0.898879 O\n0.379242 0.584568 0.898879 O\n0.294674 0.314312 0.915432 O\n0.120758 0.601121 0.915432 O\n0.685688 0.101121 0.980363 O\n0.794674 0.879242 0.980363 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": [
"Al",
"Mg",
"O",
"Si"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.5873747177250306,
"density_atomic": 0.1071803937828471,
"volume": 746.4051696067104,
"volume_molar": 5.618696244204105,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.0970349735272533,
"spacegroup": 230
},
{
"id": "oqmd-675332",
"created_at": "2022-09-04T15:16:20.544237Z",
"updated_at": "2022-09-04T15:16:20.544249Z",
"structure_string": "Li12 Fe12 W8 O48\n1.0\n5.807447 5.807447 5.807447\n-5.807447 5.807447 -5.807447\n-5.807447 -5.807447 5.807447\nFe Li O W\n12 12 48 8\ndirect\n0.375000 0.250000 0.125000 Fe\n0.250001 0.875001 0.125001 Fe\n0.375000 0.625000 0.250000 Fe\n0.875001 0.125001 0.250001 Fe\n0.750000 0.625000 0.375000 Fe\n0.125000 0.750000 0.375000 Fe\n0.875000 0.250000 0.625000 Fe\n0.250000 0.375000 0.625000 Fe\n0.625000 0.375000 0.750000 Fe\n0.125000 0.875000 0.750000 Fe\n0.750000 0.125000 0.875000 Fe\n0.625000 0.750000 0.875001 Fe\n0.750000 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 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 0.875001 0.625000 Li\n0.375000 0.125000 0.750000 Li\n0.875001 0.625000 0.750000 Li\n0.250000 0.625000 0.875000 Li\n0.125001 0.250001 0.875001 Li\n0.215465 0.621352 0.037004 O\n0.321540 0.415653 0.037005 O\n0.962996 0.178461 0.084348 O\n0.621352 0.905888 0.084348 O\n0.715465 0.178461 0.094113 O\n0.878648 0.915653 0.094113 O\n0.037004 0.715465 0.121352 O\n0.584348 0.405888 0.121353 O\n0.462996 0.084348 0.178461 O\n0.215466 0.094113 0.178461 O\n0.121352 0.537005 0.215465 O\n0.594113 0.678461 0.215466 O\n0.462995 0.878648 0.284535 O\n0.321540 0.405888 0.284536 O\n0.915652 0.537005 0.321540 O\n0.905887 0.784535 0.321540 O\n0.284535 0.962996 0.378647 O\n0.594113 0.415653 0.378648 O\n0.084348 0.121352 0.405888 O\n0.821540 0.284535 0.405888 O\n0.821539 0.037004 0.415652 O\n0.094113 0.378647 0.415653 O\n0.378647 0.784535 0.462995 O\n0.584348 0.678461 0.462996 O\n0.415653 0.321540 0.537005 O\n0.621353 0.215466 0.537005 O\n0.178461 0.962996 0.584347 O\n0.905888 0.621353 0.584348 O\n0.178461 0.715465 0.594112 O\n0.915652 0.878648 0.594113 O\n0.715465 0.037005 0.621352 O\n0.405888 0.584348 0.621352 O\n0.094113 0.215465 0.678461 O\n0.084348 0.462995 0.678461 O\n0.537005 0.121353 0.715465 O\n0.678461 0.594113 0.715465 O\n0.405888 0.321540 0.784535 O\n0.878648 0.462996 0.784535 O\n0.537005 0.915652 0.821539 O\n0.784535 0.905888 0.821540 O\n0.962996 0.284536 0.878648 O\n0.415653 0.594113 0.878648 O\n0.121353 0.084348 0.905888 O\n0.284536 0.821540 0.905888 O\n0.378647 0.094113 0.915652 O\n0.037005 0.821540 0.915653 O\n0.784535 0.378648 0.962996 O\n0.678461 0.584348 0.962996 O\n0.000000 0.000000 0.000000 W\n0.499999 0.000000 0.000000 W\n0.000000 0.499999 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.499999 W\n0.499999 0.499999 0.499999 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Fe",
"Li",
"O",
"W"
],
"chemical_system": "Fe-Li-O-W",
"density": 6.341803956441467,
"density_atomic": 0.10211139998837883,
"volume": 783.4580664754836,
"volume_molar": 5.897618444840999,
"formula_full": "Li12 Fe12 W8 O48",
"formula_reduced": "Li3Fe3(WO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.88422001928939,
"spacegroup": 230
},
{
"id": "oqmd-1282723",
"created_at": "2022-09-04T15:42:36.309342Z",
"updated_at": "2022-09-04T15:42:36.309370Z",
"structure_string": "Mg12 Cr8 Si12 O48\n1.0\n7.930173 4.578487 3.237480\n-7.930173 4.578487 3.237480\n0.000000 -9.156975 3.237480\nCr Mg O Si\n8 12 48 12\ndirect\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\n0.250000 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": [
"Cr",
"Mg",
"O",
"Si"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 4.267703895356742,
"density_atomic": 0.11342974706848616,
"volume": 705.28236258605,
"volume_molar": 5.30913707879819,
"formula_full": "Mg12 Cr8 Si12 O48",
"formula_reduced": "Mg3Cr2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.87422124257818,
"spacegroup": 230
},
{
"id": "oqmd-1277493",
"created_at": "2022-09-04T15:42:03.366226Z",
"updated_at": "2022-09-04T15:42:03.366276Z",
"structure_string": "Na12 Mn8 As12 O48\n1.0\n-6.115795 6.115795 6.115795\n6.115795 -6.115795 6.115795\n6.115795 6.115795 -6.115795\nAs Mn Na O\n12 8 12 48\ndirect\n0.875000 0.250000 0.125000 As\n0.750000 0.875000 0.125000 As\n0.625000 0.375000 0.250000 As\n0.125000 0.875000 0.250000 As\n0.250000 0.625000 0.375000 As\n0.625000 0.750000 0.375000 As\n0.375000 0.250000 0.625000 As\n0.750000 0.375000 0.625000 As\n0.875000 0.125000 0.750000 As\n0.375000 0.625000 0.750000 As\n0.250000 0.125000 0.875000 As\n0.125000 0.750000 0.875000 As\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.375000 0.125000 Na\n0.375000 0.750000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.625000 0.250000 0.875000 Na\n0.750000 0.625000 0.875000 Na\n0.200410 0.113480 0.008950 O\n0.308540 0.895470 0.008950 O\n0.886520 0.395470 0.086930 O\n0.700410 0.691460 0.086930 O\n0.613480 0.413070 0.104530 O\n0.991050 0.691460 0.104530 O\n0.008950 0.200410 0.113480 O\n0.604530 0.913070 0.113480 O\n0.200410 0.586930 0.191460 O\n0.491050 0.604530 0.191460 O\n0.113480 0.008950 0.200410 O\n0.586930 0.191460 0.200410 O\n0.491050 0.386520 0.299590 O\n0.308540 0.913070 0.299590 O\n0.895470 0.008950 0.308540 O\n0.913070 0.299590 0.308540 O\n0.299590 0.491050 0.386520 O\n0.586930 0.895470 0.386520 O\n0.808540 0.508950 0.395470 O\n0.086930 0.886520 0.395470 O\n0.104530 0.613480 0.413070 O\n0.808540 0.799590 0.413070 O\n0.604530 0.191460 0.491050 O\n0.386520 0.299590 0.491050 O\n0.613480 0.700410 0.508950 O\n0.395470 0.808540 0.508950 O\n0.191460 0.200410 0.586930 O\n0.895470 0.386520 0.586930 O\n0.913070 0.113480 0.604530 O\n0.191460 0.491050 0.604530 O\n0.413070 0.104530 0.613480 O\n0.700410 0.508950 0.613480 O\n0.086930 0.700410 0.691460 O\n0.104530 0.991050 0.691460 O\n0.691460 0.086930 0.700410 O\n0.508950 0.613480 0.700410 O\n0.413070 0.808540 0.799590 O\n0.886520 0.991050 0.799590 O\n0.508950 0.395470 0.808540 O\n0.799590 0.413070 0.808540 O\n0.395470 0.086930 0.886520 O\n0.991050 0.799590 0.886520 O\n0.008950 0.308540 0.895470 O\n0.386520 0.586930 0.895470 O\n0.299590 0.308540 0.913070 O\n0.113480 0.604530 0.913070 O\n0.691460 0.104530 0.991050 O\n0.799590 0.886520 0.991050 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"As",
"Mn",
"Na",
"O"
],
"chemical_system": "As-Mn-Na-O",
"density": 4.323616981057988,
"density_atomic": 0.08743216590810382,
"volume": 914.9950612465045,
"volume_molar": 6.88778631691409,
"formula_full": "Na12 Mn8 As12 O48",
"formula_reduced": "Na3Mn2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.81718052687619,
"spacegroup": 230
},
{
"id": "oqmd-36264",
"created_at": "2022-09-04T15:36:03.978117Z",
"updated_at": "2022-09-04T15:36:03.978145Z",
"structure_string": "Mn28 Si4 O48\n1.0\n-4.730804 -4.730804 9.394070\n9.461607 0.000000 0.000000\n0.000000 9.461607 0.000000\nMn O Si\n28 48 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.000000 0.000000 Mn\n0.499999 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250000 0.392469 0.107531 Mn\n0.750000 0.375000 0.125000 Mn\n0.250000 0.892469 0.142470 Mn\n0.000000 0.250000 0.216083 Mn\n0.499999 0.283917 0.250000 Mn\n0.499999 0.783917 0.250000 Mn\n0.000000 0.750000 0.283918 Mn\n0.750000 0.142470 0.357530 Mn\n0.250000 0.125000 0.375000 Mn\n0.750000 0.642469 0.392469 Mn\n0.499999 0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250000 0.357530 0.607530 Mn\n0.750000 0.875000 0.625000 Mn\n0.250000 0.857531 0.642469 Mn\n0.000000 0.250000 0.716082 Mn\n0.499999 0.216083 0.749999 Mn\n0.499999 0.716082 0.749999 Mn\n0.000000 0.750000 0.783918 Mn\n0.750000 0.107531 0.857530 Mn\n0.250000 0.625000 0.875001 Mn\n0.750000 0.607530 0.892469 Mn\n0.349593 0.288278 0.007727 O\n0.884076 0.299591 0.017687 O\n0.849593 0.007727 0.061315 O\n0.384075 0.866388 0.084485 O\n0.892394 0.591496 0.089457 O\n0.392394 0.589458 0.091496 O\n0.115924 0.200409 0.133612 O\n0.650407 0.938685 0.158134 O\n0.107606 0.908504 0.197063 O\n0.607606 0.197063 0.199102 O\n0.615925 0.482312 0.200410 O\n0.150407 0.492273 0.211721 O\n0.849593 0.841866 0.288279 O\n0.384075 0.366388 0.299590 O\n0.392394 0.089457 0.300898 O\n0.892394 0.300898 0.302937 O\n0.349593 0.788278 0.341866 O\n0.884076 0.584485 0.366388 O\n0.607606 0.697064 0.408504 O\n0.107606 0.199102 0.410543 O\n0.615925 0.982313 0.415515 O\n0.150407 0.658134 0.438685 O\n0.115924 0.915515 0.482313 O\n0.650407 0.438685 0.492273 O\n0.349593 0.561314 0.507727 O\n0.884076 0.084486 0.517688 O\n0.849593 0.341867 0.561315 O\n0.384075 0.017688 0.584485 O\n0.892394 0.800898 0.589457 O\n0.392394 0.302937 0.591497 O\n0.115924 0.415514 0.633612 O\n0.650407 0.211722 0.658134 O\n0.107606 0.699103 0.697064 O\n0.607606 0.910542 0.699102 O\n0.615925 0.633612 0.700409 O\n0.150407 0.158133 0.711722 O\n0.849593 0.507727 0.788278 O\n0.384075 0.517687 0.799590 O\n0.392394 0.802937 0.800898 O\n0.892394 0.091496 0.802937 O\n0.349593 0.061315 0.841866 O\n0.884076 0.799590 0.866389 O\n0.607606 0.410543 0.908503 O\n0.107606 0.408504 0.910542 O\n0.615925 0.133612 0.915515 O\n0.150407 0.992273 0.938686 O\n0.115924 0.700409 0.982312 O\n0.650407 0.711721 0.992273 O\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.125000 0.875001 Si\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"O",
"Si"
],
"chemical_system": "Mn-O-Si",
"density": 4.775575065203638,
"density_atomic": 0.09512756600847605,
"volume": 840.9760005093775,
"volume_molar": 6.33059481356163,
"formula_full": "Mn28 Si4 O48",
"formula_reduced": "Mn7SiO12",
"formula_anonymous": "AB7C12",
"formation_energy": -2.22249796367641,
"spacegroup": 142
},
{
"id": "oqmd-675326",
"created_at": "2022-09-04T15:16:15.420391Z",
"updated_at": "2022-09-04T15:16:15.420416Z",
"structure_string": "Li12 Cr12 Te8 O48\n1.0\n5.860123 5.860123 5.860123\n-5.860123 5.860123 -5.860123\n-5.860123 -5.860123 5.860123\nCr Li O Te\n12 12 48 8\ndirect\n0.375000 0.250000 0.125000 Cr\n0.250000 0.875000 0.125000 Cr\n0.875000 0.125000 0.250000 Cr\n0.375000 0.625000 0.250000 Cr\n0.750000 0.625000 0.375000 Cr\n0.125000 0.750000 0.375000 Cr\n0.875000 0.250000 0.625000 Cr\n0.250000 0.375000 0.625000 Cr\n0.625000 0.375000 0.750000 Cr\n0.125000 0.875000 0.750000 Cr\n0.750000 0.125000 0.875000 Cr\n0.625000 0.750000 0.875000 Cr\n0.750000 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 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 0.125000 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.323695 0.412695 0.038504 O\n0.214809 0.625809 0.038505 O\n0.961495 0.176304 0.087304 O\n0.625809 0.911000 0.087304 O\n0.714808 0.176303 0.088999 O\n0.874192 0.912696 0.089000 O\n0.587304 0.411000 0.125809 O\n0.038504 0.714808 0.125809 O\n0.461495 0.087304 0.176304 O\n0.214809 0.089000 0.176304 O\n0.125810 0.538505 0.214809 O\n0.589000 0.676304 0.214809 O\n0.323696 0.411001 0.285191 O\n0.461495 0.874191 0.285191 O\n0.912696 0.538505 0.323695 O\n0.911000 0.785191 0.323696 O\n0.589000 0.412695 0.374191 O\n0.285191 0.961495 0.374191 O\n0.087304 0.125810 0.411001 O\n0.823696 0.285191 0.411001 O\n0.823696 0.038505 0.412695 O\n0.089000 0.374191 0.412695 O\n0.587304 0.676304 0.461495 O\n0.374191 0.785191 0.461495 O\n0.625809 0.214809 0.538505 O\n0.412695 0.323696 0.538505 O\n0.176304 0.961495 0.587304 O\n0.911000 0.625809 0.587304 O\n0.912695 0.874191 0.589000 O\n0.176304 0.714809 0.589000 O\n0.714808 0.038504 0.625809 O\n0.411001 0.587304 0.625809 O\n0.089000 0.214809 0.676304 O\n0.087304 0.461495 0.676304 O\n0.676304 0.589000 0.714808 O\n0.538505 0.125809 0.714809 O\n0.411000 0.323695 0.785191 O\n0.874191 0.461495 0.785191 O\n0.785191 0.911000 0.823696 O\n0.538505 0.912695 0.823696 O\n0.961495 0.285191 0.874191 O\n0.412695 0.589000 0.874191 O\n0.125810 0.087304 0.911000 O\n0.285191 0.823696 0.911000 O\n0.374190 0.088999 0.912695 O\n0.038504 0.823696 0.912696 O\n0.785191 0.374191 0.961495 O\n0.676304 0.587304 0.961495 O\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cr",
"Li",
"O",
"Te"
],
"chemical_system": "Cr-Li-O-Te",
"density": 5.148922389580779,
"density_atomic": 0.09938247329812915,
"volume": 804.9709103134786,
"volume_molar": 6.05956016201638,
"formula_full": "Li12 Cr12 Te8 O48",
"formula_reduced": "Li3Cr3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.73551566649947,
"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-1350779",
"created_at": "2022-09-04T15:46:57.064661Z",
"updated_at": "2022-09-04T15:46:57.064678Z",
"structure_string": "Nd12 Ga8 Sb12 O48\n1.0\n-6.577326 6.577326 6.577326\n6.577326 -6.577326 6.577326\n6.577326 6.577326 -6.577326\nGa Nd O Sb\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 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.250000 0.375000 0.125000 Nd\n0.375000 0.750000 0.125000 Nd\n0.375000 0.125000 0.250000 Nd\n0.875000 0.625000 0.250000 Nd\n0.125000 0.250000 0.375000 Nd\n0.750000 0.125000 0.375000 Nd\n0.875000 0.750000 0.624999 Nd\n0.250000 0.875000 0.625000 Nd\n0.125000 0.375000 0.750000 Nd\n0.624999 0.875000 0.750000 Nd\n0.625000 0.250000 0.875000 Nd\n0.750000 0.624999 0.875000 Nd\n0.337077 0.915724 0.037833 O\n0.200756 0.122110 0.037834 O\n0.700756 0.662922 0.078647 O\n0.877891 0.415724 0.078647 O\n0.962166 0.662922 0.084275 O\n0.622109 0.421353 0.084276 O\n0.584275 0.921353 0.122109 O\n0.037834 0.200756 0.122110 O\n0.200756 0.578647 0.162923 O\n0.462167 0.584276 0.162923 O\n0.578647 0.162923 0.200756 O\n0.122110 0.037834 0.200756 O\n0.462167 0.377891 0.299244 O\n0.337077 0.921353 0.299244 O\n0.915724 0.037833 0.337077 O\n0.921353 0.299244 0.337077 O\n0.578647 0.915725 0.377891 O\n0.299244 0.462167 0.377891 O\n0.078647 0.877891 0.415724 O\n0.837077 0.537833 0.415724 O\n0.084276 0.622109 0.421353 O\n0.837077 0.799244 0.421353 O\n0.377891 0.299244 0.462167 O\n0.584276 0.162923 0.462167 O\n0.622109 0.700756 0.537833 O\n0.415724 0.837077 0.537833 O\n0.162923 0.200756 0.578647 O\n0.915725 0.377891 0.578647 O\n0.921353 0.122109 0.584275 O\n0.162923 0.462167 0.584276 O\n0.421353 0.084276 0.622109 O\n0.700756 0.537833 0.622109 O\n0.078647 0.700756 0.662922 O\n0.084275 0.962166 0.662922 O\n0.537833 0.622109 0.700756 O\n0.662922 0.078647 0.700756 O\n0.421353 0.837077 0.799244 O\n0.877891 0.962167 0.799244 O\n0.799244 0.421353 0.837077 O\n0.537833 0.415724 0.837077 O\n0.415724 0.078647 0.877891 O\n0.962167 0.799244 0.877891 O\n0.037833 0.337077 0.915724 O\n0.377891 0.578647 0.915725 O\n0.122109 0.584275 0.921353 O\n0.299244 0.337077 0.921353 O\n0.662922 0.084275 0.962166 O\n0.799244 0.877891 0.962167 O\n0.875000 0.250001 0.125000 Sb\n0.750000 0.875000 0.125000 Sb\n0.624999 0.375000 0.250000 Sb\n0.125000 0.875000 0.250001 Sb\n0.250000 0.624999 0.375000 Sb\n0.625000 0.750000 0.375000 Sb\n0.375000 0.250000 0.624999 Sb\n0.750000 0.375000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.250001 0.125000 0.875000 Sb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Nd",
"O",
"Sb"
],
"chemical_system": "Ga-Nd-O-Sb",
"density": 6.5912229821887705,
"density_atomic": 0.07028811428943654,
"volume": 1138.1725176261136,
"volume_molar": 8.567793887885047,
"formula_full": "Nd12 Ga8 Sb12 O48",
"formula_reduced": "Nd3Ga2(SbO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.24550570590225,
"spacegroup": 230
},
{
"id": "oqmd-1350722",
"created_at": "2022-09-04T15:47:19.237529Z",
"updated_at": "2022-09-04T15:47:19.237560Z",
"structure_string": "Pr12 Re8 W12 N48\n1.0\n-6.483432 6.483432 6.483432\n6.483432 -6.483432 6.483432\n6.483432 6.483432 -6.483432\nN Pr Re W\n48 12 8 12\ndirect\n0.319460 0.899637 0.011579 N\n0.192120 0.111942 0.011580 N\n0.888058 0.399637 0.080177 N\n0.692120 0.680540 0.080177 N\n0.988421 0.680540 0.100363 N\n0.611942 0.419822 0.100363 N\n0.600363 0.919822 0.111941 N\n0.011580 0.192120 0.111942 N\n0.192119 0.580177 0.180540 N\n0.488421 0.600363 0.180540 N\n0.580177 0.180540 0.192119 N\n0.111942 0.011580 0.192120 N\n0.488421 0.388058 0.307881 N\n0.319460 0.919823 0.307881 N\n0.899637 0.011579 0.319460 N\n0.919823 0.307881 0.319460 N\n0.307881 0.488421 0.388058 N\n0.580177 0.899638 0.388058 N\n0.080177 0.888058 0.399637 N\n0.819460 0.511579 0.399638 N\n0.100363 0.611942 0.419822 N\n0.819459 0.807881 0.419822 N\n0.388058 0.307881 0.488421 N\n0.600363 0.180540 0.488421 N\n0.611941 0.692119 0.511579 N\n0.399638 0.819460 0.511579 N\n0.180540 0.192119 0.580177 N\n0.899638 0.388058 0.580177 N\n0.919822 0.111941 0.600363 N\n0.180540 0.488421 0.600363 N\n0.692119 0.511579 0.611941 N\n0.419822 0.100363 0.611942 N\n0.080177 0.692120 0.680540 N\n0.100363 0.988421 0.680540 N\n0.511579 0.611941 0.692119 N\n0.680540 0.080177 0.692120 N\n0.419822 0.819459 0.807881 N\n0.888059 0.988422 0.807882 N\n0.807881 0.419822 0.819459 N\n0.511579 0.399638 0.819460 N\n0.399637 0.080177 0.888058 N\n0.988422 0.807882 0.888059 N\n0.011579 0.319460 0.899637 N\n0.388058 0.580177 0.899638 N\n0.111941 0.600363 0.919822 N\n0.307881 0.319460 0.919823 N\n0.680540 0.100363 0.988421 N\n0.807882 0.888059 0.988422 N\n0.250000 0.375000 0.125000 Pr\n0.375000 0.750000 0.125000 Pr\n0.375000 0.125000 0.250000 Pr\n0.875000 0.625000 0.250000 Pr\n0.750000 0.125000 0.375000 Pr\n0.125000 0.250000 0.375000 Pr\n0.875000 0.750000 0.625000 Pr\n0.250000 0.875000 0.625000 Pr\n0.125000 0.375000 0.750000 Pr\n0.625000 0.875000 0.750000 Pr\n0.750000 0.625000 0.875000 Pr\n0.625000 0.250000 0.875000 Pr\n0.000000 0.000000 0.000000 Re\n0.500001 0.000000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.500001 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.500001 Re\n0.500001 0.500001 0.500001 Re\n0.875000 0.250000 0.124999 W\n0.750000 0.875000 0.125000 W\n0.124999 0.875000 0.250000 W\n0.625000 0.375000 0.250000 W\n0.250000 0.625000 0.375000 W\n0.625000 0.750000 0.375000 W\n0.375000 0.250000 0.625000 W\n0.750000 0.375000 0.625000 W\n0.875000 0.125000 0.750000 W\n0.375000 0.625000 0.750000 W\n0.250000 0.124999 0.875000 W\n0.125000 0.750000 0.875000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"N",
"Pr",
"Re",
"W"
],
"chemical_system": "N-Pr-Re-W",
"density": 9.229359250366231,
"density_atomic": 0.07338632080277278,
"volume": 1090.121416701099,
"volume_molar": 8.20608077108079,
"formula_full": "Pr12 Re8 W12 N48",
"formula_reduced": "Pr3Re2(WN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.741853335456103,
"spacegroup": 230
},
{
"id": "oqmd-1277529",
"created_at": "2022-09-04T15:42:00.102951Z",
"updated_at": "2022-09-04T15:42:00.102975Z",
"structure_string": "Ba12 Ti8 Ge12 O48\n1.0\n-6.509457 6.509457 6.509457\n6.509457 -6.509457 6.509457\n6.509457 6.509457 -6.509457\nBa Ge O Ti\n12 12 48 8\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\n0.875000 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 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": [
"Ba",
"Ge",
"O",
"Ti"
],
"chemical_system": "Ba-Ge-O-Ti",
"density": 5.524352370583458,
"density_atomic": 0.07250963319766494,
"volume": 1103.3016783013636,
"volume_molar": 8.305297509343811,
"formula_full": "Ba12 Ti8 Ge12 O48",
"formula_reduced": "Ba3Ti2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.57870642640588,
"spacegroup": 230
},
{
"id": "oqmd-116873",
"created_at": "2022-09-04T15:52:19.272410Z",
"updated_at": "2022-09-04T15:52:19.272433Z",
"structure_string": "Ca12 V8 Si12 O48\n1.0\n-6.037414 6.037414 6.037414\n6.037414 -6.037414 6.037414\n6.037414 6.037414 -6.037414\nCa O Si V\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\n0.206291 0.116651 0.010930 O\n0.304639 0.894279 0.010930 O\n0.883349 0.394279 0.089640 O\n0.706291 0.695361 0.089640 O\n0.616651 0.410360 0.105721 O\n0.989070 0.695361 0.105721 O\n0.010930 0.206291 0.116651 O\n0.605721 0.910360 0.116651 O\n0.206291 0.589640 0.195361 O\n0.489070 0.605721 0.195361 O\n0.116651 0.010930 0.206291 O\n0.589640 0.195361 0.206291 O\n0.489070 0.383349 0.293709 O\n0.304639 0.910360 0.293709 O\n0.894279 0.010930 0.304639 O\n0.910360 0.293709 0.304639 O\n0.293709 0.489070 0.383349 O\n0.589640 0.894279 0.383349 O\n0.804639 0.510930 0.394279 O\n0.089640 0.883349 0.394279 O\n0.105721 0.616651 0.410360 O\n0.804639 0.793709 0.410360 O\n0.605721 0.195361 0.489070 O\n0.383349 0.293709 0.489070 O\n0.616651 0.706291 0.510930 O\n0.394279 0.804639 0.510930 O\n0.195361 0.206291 0.589640 O\n0.894279 0.383349 0.589640 O\n0.910360 0.116651 0.605721 O\n0.195361 0.489070 0.605721 O\n0.410360 0.105721 0.616651 O\n0.706291 0.510930 0.616651 O\n0.105721 0.989070 0.695361 O\n0.089640 0.706291 0.695361 O\n0.695361 0.089640 0.706291 O\n0.510930 0.616651 0.706291 O\n0.410360 0.804639 0.793709 O\n0.883349 0.989070 0.793709 O\n0.510930 0.394279 0.804639 O\n0.793709 0.410360 0.804639 O\n0.989070 0.793709 0.883349 O\n0.394279 0.089640 0.883349 O\n0.010930 0.304639 0.894279 O\n0.383349 0.589640 0.894279 O\n0.293709 0.304639 0.910360 O\n0.116651 0.605721 0.910360 O\n0.695361 0.105721 0.989070 O\n0.793709 0.883349 0.989070 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 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"O",
"Si",
"V"
],
"chemical_system": "Ca-O-Si-V",
"density": 3.7604939320087754,
"density_atomic": 0.09088184250623996,
"volume": 880.2638436220876,
"volume_molar": 6.626340965288549,
"formula_full": "Ca12 V8 Si12 O48",
"formula_reduced": "Ca3V2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.1000323120557125,
"spacegroup": 230
},
{
"id": "oqmd-117142",
"created_at": "2022-09-04T15:52:19.253568Z",
"updated_at": "2022-09-04T15:52:19.253593Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.716587 5.716587 5.716587\n5.716587 -5.716587 5.716587\n5.716587 5.716587 -5.716587\nAl Mg O Si\n8 12 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\n0.000000 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 0.750000 0.125000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.625000 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\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.314321 0.898824 0.019599 O\n0.205278 0.120774 0.019599 O\n0.879226 0.398824 0.084503 O\n0.705278 0.685679 0.084503 O\n0.980401 0.685679 0.101176 O\n0.620774 0.415497 0.101176 O\n0.601176 0.915497 0.120774 O\n0.019599 0.205278 0.120774 O\n0.205278 0.584503 0.185679 O\n0.480401 0.601176 0.185679 O\n0.584503 0.185679 0.205278 O\n0.120774 0.019599 0.205278 O\n0.314321 0.915497 0.294722 O\n0.480401 0.379226 0.294722 O\n0.915497 0.294722 0.314321 O\n0.898824 0.019599 0.314321 O\n0.294722 0.480401 0.379226 O\n0.584503 0.898824 0.379226 O\n0.814321 0.519599 0.398824 O\n0.084503 0.879226 0.398824 O\n0.101176 0.620774 0.415497 O\n0.814321 0.794722 0.415497 O\n0.601176 0.185679 0.480401 O\n0.379226 0.294722 0.480401 O\n0.620774 0.705278 0.519599 O\n0.398824 0.814321 0.519599 O\n0.185679 0.205278 0.584503 O\n0.898824 0.379226 0.584503 O\n0.915497 0.120774 0.601176 O\n0.185679 0.480401 0.601176 O\n0.415497 0.101176 0.620774 O\n0.705278 0.519599 0.620774 O\n0.101176 0.980401 0.685679 O\n0.084503 0.705278 0.685679 O\n0.685679 0.084503 0.705278 O\n0.519599 0.620774 0.705278 O\n0.415497 0.814321 0.794722 O\n0.879226 0.980401 0.794722 O\n0.519599 0.398824 0.814321 O\n0.794722 0.415497 0.814321 O\n0.398824 0.084503 0.879226 O\n0.980401 0.794722 0.879226 O\n0.019599 0.314321 0.898824 O\n0.379226 0.584503 0.898824 O\n0.294722 0.314321 0.915497 O\n0.120774 0.601176 0.915497 O\n0.685679 0.101176 0.980401 O\n0.794722 0.879226 0.980401 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": [
"Al",
"Mg",
"O",
"Si"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.5832815909653215,
"density_atomic": 0.10705810297900631,
"volume": 747.2577766083498,
"volume_molar": 5.625114393425148,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.097435301652253,
"spacegroup": 230
}
]
}