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=75",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=73",
"results": [
{
"id": "oqmd-117143",
"created_at": "2022-09-04T15:52:18.240489Z",
"updated_at": "2022-09-04T15:52:18.240517Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.716920 5.716920 5.716920\n5.716920 -5.716920 5.716920\n5.716920 5.716920 -5.716920\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\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 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\n0.205300 0.120777 0.019609 O\n0.314309 0.898833 0.019609 O\n0.879223 0.398833 0.084524 O\n0.705300 0.685691 0.084524 O\n0.620777 0.415476 0.101167 O\n0.980391 0.685691 0.101167 O\n0.601167 0.915476 0.120777 O\n0.019609 0.205300 0.120777 O\n0.205300 0.584524 0.185691 O\n0.480391 0.601167 0.185691 O\n0.120777 0.019609 0.205300 O\n0.584524 0.185691 0.205300 O\n0.480391 0.379223 0.294700 O\n0.314309 0.915476 0.294700 O\n0.915476 0.294700 0.314309 O\n0.898833 0.019609 0.314309 O\n0.294700 0.480391 0.379223 O\n0.584524 0.898833 0.379223 O\n0.814309 0.519609 0.398833 O\n0.084524 0.879223 0.398833 O\n0.101167 0.620777 0.415476 O\n0.814309 0.794700 0.415476 O\n0.601167 0.185691 0.480391 O\n0.379223 0.294700 0.480391 O\n0.620777 0.705300 0.519609 O\n0.398833 0.814309 0.519609 O\n0.185691 0.205300 0.584524 O\n0.898833 0.379223 0.584524 O\n0.915476 0.120777 0.601167 O\n0.185691 0.480391 0.601167 O\n0.415476 0.101167 0.620777 O\n0.705300 0.519609 0.620777 O\n0.084524 0.705300 0.685691 O\n0.101167 0.980391 0.685691 O\n0.685691 0.084524 0.705300 O\n0.519609 0.620777 0.705300 O\n0.415476 0.814309 0.794700 O\n0.879223 0.980391 0.794700 O\n0.519609 0.398833 0.814309 O\n0.794700 0.415476 0.814309 O\n0.398833 0.084524 0.879223 O\n0.980391 0.794700 0.879223 O\n0.019609 0.314309 0.898833 O\n0.379223 0.584524 0.898833 O\n0.294700 0.314309 0.915476 O\n0.120777 0.601167 0.915476 O\n0.685691 0.101167 0.980391 O\n0.794700 0.879223 0.980391 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": 3.582655468892137,
"density_atomic": 0.10703939626012676,
"volume": 747.3883709656236,
"volume_molar": 5.626097465427604,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.0974956031522525,
"spacegroup": 230
},
{
"id": "oqmd-675414",
"created_at": "2022-09-04T15:16:19.921109Z",
"updated_at": "2022-09-04T15:16:19.921125Z",
"structure_string": "Li12 Mo12 Pb8 O48\n1.0\n6.057304 6.057304 6.057304\n-6.057304 6.057304 -6.057304\n-6.057304 -6.057304 6.057304\nLi Mo O Pb\n12 12 48 8\ndirect\n0.749999 0.374999 0.124999 Li\n0.875001 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 0.749999 0.625000 Li\n0.749999 0.875000 0.625000 Li\n0.374999 0.124999 0.749999 Li\n0.875000 0.625000 0.749999 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.375000 0.250000 0.125000 Mo\n0.250000 0.875000 0.125000 Mo\n0.875000 0.125000 0.250000 Mo\n0.375000 0.625000 0.250000 Mo\n0.124999 0.749999 0.374999 Mo\n0.749999 0.625000 0.375000 Mo\n0.875000 0.250000 0.625000 Mo\n0.250000 0.375000 0.625000 Mo\n0.625000 0.375000 0.749999 Mo\n0.125000 0.875001 0.750000 Mo\n0.625000 0.749999 0.875000 Mo\n0.750000 0.125000 0.875001 Mo\n0.319460 0.411894 0.052590 O\n0.233131 0.640697 0.052591 O\n0.947410 0.180540 0.088106 O\n0.640697 0.907565 0.088106 O\n0.733131 0.180540 0.092434 O\n0.859304 0.911894 0.092435 O\n0.588106 0.407566 0.140696 O\n0.052590 0.733131 0.140696 O\n0.447409 0.088106 0.180541 O\n0.233131 0.092435 0.180541 O\n0.140697 0.552591 0.233131 O\n0.592434 0.680540 0.233131 O\n0.319460 0.407566 0.266869 O\n0.447409 0.859304 0.266870 O\n0.911894 0.552590 0.319460 O\n0.907566 0.766869 0.319460 O\n0.592434 0.411894 0.359303 O\n0.266870 0.947410 0.359303 O\n0.819460 0.266870 0.407566 O\n0.088106 0.140697 0.407566 O\n0.819460 0.052591 0.411894 O\n0.092435 0.359304 0.411894 O\n0.588106 0.680540 0.447409 O\n0.359304 0.766870 0.447410 O\n0.640697 0.233131 0.552591 O\n0.411894 0.319460 0.552591 O\n0.907566 0.640697 0.588106 O\n0.180541 0.947410 0.588106 O\n0.180541 0.733131 0.592434 O\n0.911894 0.859304 0.592434 O\n0.733131 0.052590 0.640696 O\n0.407566 0.588106 0.640697 O\n0.092435 0.233131 0.680540 O\n0.088106 0.447409 0.680540 O\n0.552590 0.140696 0.733131 O\n0.680540 0.592434 0.733131 O\n0.859304 0.447409 0.766869 O\n0.407566 0.319460 0.766870 O\n0.766870 0.907566 0.819460 O\n0.552591 0.911894 0.819460 O\n0.947409 0.266869 0.859303 O\n0.411894 0.592434 0.859304 O\n0.266869 0.819459 0.907565 O\n0.140696 0.088106 0.907566 O\n0.359303 0.092434 0.911894 O\n0.052590 0.819459 0.911894 O\n0.766869 0.359303 0.947410 O\n0.680540 0.588106 0.947410 O\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mo",
"O",
"Pb"
],
"chemical_system": "Li-Mo-O-Pb",
"density": 6.836740130722342,
"density_atomic": 0.08998950952734056,
"volume": 888.9925105736291,
"volume_molar": 6.69204754157523,
"formula_full": "Li12 Mo12 Pb8 O48",
"formula_reduced": "Li3Mo3(PbO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.56497000190225,
"spacegroup": 230
},
{
"id": "oqmd-1277539",
"created_at": "2022-09-04T15:42:06.340614Z",
"updated_at": "2022-09-04T15:42:06.340641Z",
"structure_string": "Na12 Y8 V12 O48\n1.0\n-6.447117 6.447117 6.447117\n6.447117 -6.447117 6.447117\n6.447117 6.447117 -6.447117\nNa O V Y\n12 48 12 8\ndirect\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\n0.304990 0.894330 0.007300 O\n0.202310 0.112970 0.007300 O\n0.887030 0.394330 0.089340 O\n0.702310 0.695010 0.089340 O\n0.612970 0.410660 0.105670 O\n0.992700 0.695010 0.105670 O\n0.007300 0.202310 0.112970 O\n0.605670 0.910660 0.112970 O\n0.202310 0.589340 0.195010 O\n0.492700 0.605670 0.195010 O\n0.112970 0.007300 0.202310 O\n0.589340 0.195010 0.202310 O\n0.492700 0.387030 0.297690 O\n0.304990 0.910660 0.297690 O\n0.894330 0.007300 0.304990 O\n0.910660 0.297690 0.304990 O\n0.297690 0.492700 0.387030 O\n0.589340 0.894330 0.387030 O\n0.804990 0.507300 0.394330 O\n0.089340 0.887030 0.394330 O\n0.105670 0.612970 0.410660 O\n0.804990 0.797690 0.410660 O\n0.605670 0.195010 0.492700 O\n0.387030 0.297690 0.492700 O\n0.612970 0.702310 0.507300 O\n0.394330 0.804990 0.507300 O\n0.195010 0.202310 0.589340 O\n0.894330 0.387030 0.589340 O\n0.910660 0.112970 0.605670 O\n0.195010 0.492700 0.605670 O\n0.410660 0.105670 0.612970 O\n0.702310 0.507300 0.612970 O\n0.089340 0.702310 0.695010 O\n0.105670 0.992700 0.695010 O\n0.695010 0.089340 0.702310 O\n0.507300 0.612970 0.702310 O\n0.410660 0.804990 0.797690 O\n0.887030 0.992700 0.797690 O\n0.507300 0.394330 0.804990 O\n0.797690 0.410660 0.804990 O\n0.394330 0.089340 0.887030 O\n0.992700 0.797690 0.887030 O\n0.007300 0.304990 0.894330 O\n0.387030 0.589340 0.894330 O\n0.297690 0.304990 0.910660 O\n0.112970 0.605670 0.910660 O\n0.695010 0.105670 0.992700 O\n0.797690 0.887030 0.992700 O\n0.875000 0.250000 0.125000 V\n0.750000 0.875000 0.125000 V\n0.625000 0.375000 0.250000 V\n0.125000 0.875000 0.250000 V\n0.250000 0.625000 0.375000 V\n0.625000 0.750000 0.375000 V\n0.375000 0.250000 0.625000 V\n0.750000 0.375000 0.625000 V\n0.875000 0.125000 0.750000 V\n0.375000 0.625000 0.750000 V\n0.250000 0.125000 0.875000 V\n0.125000 0.750000 0.875000 V\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": [
"Na",
"O",
"V",
"Y"
],
"chemical_system": "Na-O-V-Y",
"density": 3.665889461696114,
"density_atomic": 0.07463341954836852,
"volume": 1071.9058631388784,
"volume_molar": 8.068959986614527,
"formula_full": "Na12 Y8 V12 O48",
"formula_reduced": "Na3Y2V3O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.76506616332269,
"spacegroup": 230
},
{
"id": "oqmd-675384",
"created_at": "2022-09-04T15:16:14.142133Z",
"updated_at": "2022-09-04T15:16:14.142165Z",
"structure_string": "Li12 Ta12 Mo8 O48\n1.0\n5.819577 5.819577 5.819577\n-5.819577 5.819577 -5.819577\n-5.819577 -5.819577 5.819577\nLi Mo O Ta\n12 8 48 12\ndirect\n0.875000 0.750000 0.125000 Li\n0.750000 0.375001 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\n0.375001 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\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.228104 0.634776 0.048455 O\n0.320350 0.413679 0.048455 O\n0.951544 0.179650 0.086321 O\n0.634776 0.906672 0.086322 O\n0.728104 0.179650 0.093329 O\n0.865224 0.913679 0.093329 O\n0.586321 0.406670 0.134776 O\n0.048455 0.728104 0.134776 O\n0.451545 0.086322 0.179650 O\n0.228105 0.093329 0.179651 O\n0.134776 0.548455 0.228105 O\n0.593328 0.679650 0.228105 O\n0.320350 0.406671 0.271895 O\n0.451545 0.865224 0.271895 O\n0.913679 0.548455 0.320350 O\n0.906671 0.771895 0.320350 O\n0.593328 0.413679 0.365223 O\n0.271894 0.951544 0.365223 O\n0.086322 0.134776 0.406671 O\n0.820350 0.271895 0.406671 O\n0.820350 0.048455 0.413679 O\n0.093329 0.365224 0.413679 O\n0.586321 0.679649 0.451545 O\n0.365224 0.771895 0.451545 O\n0.634776 0.228105 0.548455 O\n0.413679 0.320350 0.548455 O\n0.906671 0.634776 0.586321 O\n0.179650 0.951544 0.586321 O\n0.913679 0.865224 0.593328 O\n0.179651 0.728105 0.593329 O\n0.728104 0.048455 0.634776 O\n0.406671 0.586321 0.634776 O\n0.093328 0.228104 0.679649 O\n0.086322 0.451545 0.679650 O\n0.679649 0.593328 0.728104 O\n0.548455 0.134776 0.728105 O\n0.406670 0.320350 0.771895 O\n0.865224 0.451545 0.771895 O\n0.771895 0.906671 0.820350 O\n0.548455 0.913679 0.820350 O\n0.951545 0.271895 0.865224 O\n0.413679 0.593328 0.865224 O\n0.134776 0.086321 0.906671 O\n0.271895 0.820350 0.906672 O\n0.365224 0.093329 0.913679 O\n0.048455 0.820350 0.913679 O\n0.771895 0.365223 0.951544 O\n0.679650 0.586321 0.951544 O\n0.375000 0.250000 0.125000 Ta\n0.250000 0.875000 0.125000 Ta\n0.875000 0.125000 0.250000 Ta\n0.375000 0.625000 0.250000 Ta\n0.750000 0.625000 0.375000 Ta\n0.125000 0.750000 0.375001 Ta\n0.875000 0.250000 0.625000 Ta\n0.250000 0.375000 0.625000 Ta\n0.625000 0.375000 0.750000 Ta\n0.125000 0.875000 0.750000 Ta\n0.750000 0.125000 0.875000 Ta\n0.625000 0.750000 0.875000 Ta\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mo",
"O",
"Ta"
],
"chemical_system": "Li-Mo-O-Ta",
"density": 7.983110431641603,
"density_atomic": 0.10147422409896507,
"volume": 788.3775481936985,
"volume_molar": 5.93465070905767,
"formula_full": "Li12 Ta12 Mo8 O48",
"formula_reduced": "Li3Ta3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.34525573927725,
"spacegroup": 230
},
{
"id": "oqmd-1282721",
"created_at": "2022-09-04T15:42:37.020975Z",
"updated_at": "2022-09-04T15:42:37.020996Z",
"structure_string": "Mg12 Al8 W12 O48\n1.0\n7.893272 4.557183 3.222415\n-7.893272 4.557183 3.222415\n0.000000 -9.114365 3.222415\nAl Mg O W\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\n0.250000 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 W\n0.750000 0.875000 0.125000 W\n0.625000 0.375000 0.250000 W\n0.125000 0.875000 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 0.125000 0.875000 W\n0.125000 0.750000 0.875000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Mg",
"O",
"W"
],
"chemical_system": "Al-Mg-O-W",
"density": 8.31260593137414,
"density_atomic": 0.11502805079824548,
"volume": 695.4825318244916,
"volume_molar": 5.235367128460336,
"formula_full": "Mg12 Al8 W12 O48",
"formula_reduced": "Mg3Al2(WO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.32382868327725,
"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-1350684",
"created_at": "2022-09-04T15:46:58.605743Z",
"updated_at": "2022-09-04T15:46:58.605775Z",
"structure_string": "Tb12 Ta12 W8 N48\n1.0\n-6.409673 6.409673 6.409673\n6.409673 -6.409673 6.409673\n6.409673 6.409673 -6.409673\nN Ta Tb W\n48 12 12 8\ndirect\n0.199474 0.117012 0.023653 N\n0.324179 0.906641 0.023653 N\n0.882987 0.406640 0.082461 N\n0.699475 0.675822 0.082462 N\n0.617013 0.417538 0.093360 N\n0.976348 0.675822 0.093360 N\n0.023653 0.199474 0.117012 N\n0.593360 0.917538 0.117013 N\n0.199475 0.582462 0.175822 N\n0.476347 0.593359 0.175822 N\n0.117012 0.023653 0.199474 N\n0.582462 0.175822 0.199475 N\n0.476347 0.382987 0.300525 N\n0.324179 0.917538 0.300525 N\n0.906641 0.023653 0.324179 N\n0.917538 0.300525 0.324179 N\n0.300525 0.476347 0.382987 N\n0.582462 0.906640 0.382988 N\n0.082461 0.882987 0.406640 N\n0.824179 0.523653 0.406640 N\n0.093360 0.617013 0.417538 N\n0.824179 0.800526 0.417538 N\n0.382987 0.300525 0.476347 N\n0.593359 0.175822 0.476347 N\n0.617013 0.699475 0.523653 N\n0.406640 0.824179 0.523653 N\n0.175822 0.199475 0.582462 N\n0.906640 0.382988 0.582462 N\n0.175822 0.476347 0.593359 N\n0.917538 0.117013 0.593360 N\n0.417538 0.093360 0.617013 N\n0.699475 0.523653 0.617013 N\n0.082462 0.699475 0.675822 N\n0.093360 0.976348 0.675822 N\n0.523653 0.617013 0.699475 N\n0.675822 0.082462 0.699475 N\n0.882987 0.976347 0.800525 N\n0.417538 0.824179 0.800526 N\n0.523653 0.406640 0.824179 N\n0.800526 0.417538 0.824179 N\n0.406640 0.082461 0.882987 N\n0.976347 0.800525 0.882987 N\n0.382988 0.582462 0.906640 N\n0.023653 0.324179 0.906641 N\n0.300525 0.324179 0.917538 N\n0.117013 0.593360 0.917538 N\n0.800525 0.882987 0.976347 N\n0.675822 0.093360 0.976348 N\n0.874999 0.249999 0.124999 Ta\n0.750000 0.875000 0.125000 Ta\n0.124999 0.874999 0.249999 Ta\n0.625000 0.375000 0.250000 Ta\n0.250000 0.625000 0.375000 Ta\n0.625000 0.750000 0.375000 Ta\n0.375000 0.250000 0.625000 Ta\n0.750000 0.375000 0.625000 Ta\n0.375000 0.625000 0.750000 Ta\n0.875000 0.125000 0.750000 Ta\n0.249999 0.124999 0.874999 Ta\n0.125000 0.750000 0.875000 Ta\n0.375000 0.750000 0.125000 Tb\n0.250000 0.375000 0.125000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.625000 0.250000 Tb\n0.750000 0.125000 0.375000 Tb\n0.125000 0.250000 0.375000 Tb\n0.874999 0.750000 0.625000 Tb\n0.250000 0.875000 0.625000 Tb\n0.125000 0.375000 0.750000 Tb\n0.625000 0.874999 0.750000 Tb\n0.750000 0.625000 0.874999 Tb\n0.625000 0.250000 0.875000 Tb\n0.000000 0.000000 0.000000 W\n0.500001 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500001 0.000000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.500001 W\n0.500001 0.500001 0.500001 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"N",
"Ta",
"Tb",
"W"
],
"chemical_system": "N-Ta-Tb-W",
"density": 9.807944763606928,
"density_atomic": 0.07594905493892154,
"volume": 1053.3376625204387,
"volume_molar": 7.929184589384323,
"formula_full": "Tb12 Ta12 W8 N48",
"formula_reduced": "Tb3Ta3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.0233993285311,
"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-1282506",
"created_at": "2022-09-04T15:42:24.333266Z",
"updated_at": "2022-09-04T15:42:24.333289Z",
"structure_string": "Al8 V12 Si12 O48\n1.0\n-5.399103 5.399103 5.399103\n5.399103 -5.399103 5.399103\n5.399103 5.399103 -5.399103\nAl O Si V\n8 48 12 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\n0.205304 0.120773 0.019620 O\n0.314316 0.898846 0.019620 O\n0.879227 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 0.120773 O\n0.205304 0.584530 0.185684 O\n0.480380 0.601154 0.185684 O\n0.120773 0.019620 0.205304 O\n0.584530 0.185684 0.205304 O\n0.480380 0.379227 0.294696 O\n0.314316 0.915470 0.294696 O\n0.898846 0.019620 0.314316 O\n0.915470 0.294696 0.314316 O\n0.294696 0.480380 0.379227 O\n0.584530 0.898846 0.379227 O\n0.814316 0.519620 0.398846 O\n0.084530 0.879227 0.398846 O\n0.101154 0.620773 0.415470 O\n0.814316 0.794696 0.415470 O\n0.601154 0.185684 0.480380 O\n0.379227 0.294696 0.480380 O\n0.620773 0.705304 0.519620 O\n0.398846 0.814316 0.519620 O\n0.185684 0.205304 0.584530 O\n0.898846 0.379227 0.584530 O\n0.915470 0.120773 0.601154 O\n0.185684 0.480380 0.601154 O\n0.415470 0.101154 0.620773 O\n0.705304 0.519620 0.620773 O\n0.084530 0.705304 0.685684 O\n0.101154 0.980380 0.685684 O\n0.685684 0.084530 0.705304 O\n0.519620 0.620773 0.705304 O\n0.415470 0.814316 0.794696 O\n0.879227 0.980380 0.794696 O\n0.519620 0.398846 0.814316 O\n0.794696 0.415470 0.814316 O\n0.398846 0.084530 0.879227 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\n0.120773 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\n0.250000 0.375001 0.125001 V\n0.375001 0.750000 0.125001 V\n0.374999 0.124999 0.250000 V\n0.874999 0.624999 0.250000 V\n0.124999 0.250000 0.374999 V\n0.750000 0.125001 0.375001 V\n0.875001 0.750000 0.625001 V\n0.250000 0.875001 0.625001 V\n0.125001 0.375001 0.750000 V\n0.625001 0.875001 0.750000 V\n0.625001 0.250000 0.875001 V\n0.750000 0.625001 0.875001 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"O",
"Si",
"V"
],
"chemical_system": "Al-O-Si-V",
"density": 5.09641220848126,
"density_atomic": 0.12707647448770346,
"volume": 629.5421738957764,
"volume_molar": 4.7389894819459535,
"formula_full": "Al8 V12 Si12 O48",
"formula_reduced": "Al2V3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.85171950819494,
"spacegroup": 230
},
{
"id": "oqmd-111329",
"created_at": "2022-09-04T15:52:18.878795Z",
"updated_at": "2022-09-04T15:52:18.878810Z",
"structure_string": "Yb12 Al20 O48\n1.0\n-5.974618 5.974618 5.974618\n5.974618 -5.974618 5.974618\n5.974618 5.974618 -5.974618\nAl O Yb\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\n0.198596 0.113704 0.018488 O\n0.319891 0.904784 0.018488 O\n0.886296 0.404784 0.084892 O\n0.698596 0.680109 0.084892 O\n0.613704 0.415108 0.095216 O\n0.981512 0.680109 0.095216 O\n0.018488 0.198596 0.113704 O\n0.595216 0.915108 0.113704 O\n0.198596 0.584892 0.180109 O\n0.481512 0.595216 0.180109 O\n0.584892 0.180109 0.198596 O\n0.113704 0.018488 0.198596 O\n0.481512 0.386296 0.301404 O\n0.319891 0.915108 0.301404 O\n0.904784 0.018488 0.319891 O\n0.915108 0.301404 0.319891 O\n0.301404 0.481512 0.386296 O\n0.584892 0.904784 0.386296 O\n0.819891 0.518488 0.404784 O\n0.084892 0.886296 0.404784 O\n0.095216 0.613704 0.415108 O\n0.819891 0.801404 0.415108 O\n0.595216 0.180109 0.481512 O\n0.386296 0.301404 0.481512 O\n0.613704 0.698596 0.518488 O\n0.404784 0.819891 0.518488 O\n0.180109 0.198596 0.584892 O\n0.904784 0.386296 0.584892 O\n0.915108 0.113704 0.595216 O\n0.180109 0.481512 0.595216 O\n0.415108 0.095216 0.613704 O\n0.698596 0.518488 0.613704 O\n0.084892 0.698596 0.680109 O\n0.095216 0.981512 0.680109 O\n0.680109 0.084892 0.698596 O\n0.518488 0.613704 0.698596 O\n0.415108 0.819891 0.801404 O\n0.886296 0.981512 0.801404 O\n0.518488 0.404784 0.819891 O\n0.801404 0.415108 0.819891 O\n0.404784 0.084892 0.886296 O\n0.981512 0.801404 0.886296 O\n0.018488 0.319891 0.904784 O\n0.386296 0.584892 0.904784 O\n0.301404 0.319891 0.915108 O\n0.113704 0.595216 0.915108 O\n0.680109 0.095216 0.981512 O\n0.801404 0.886296 0.981512 O\n0.375000 0.750000 0.125000 Yb\n0.250000 0.375000 0.125000 Yb\n0.375000 0.125000 0.250000 Yb\n0.875000 0.625000 0.250000 Yb\n0.750000 0.125000 0.375000 Yb\n0.125000 0.250000 0.375000 Yb\n0.875000 0.750000 0.625000 Yb\n0.250000 0.875000 0.625000 Yb\n0.125000 0.375000 0.750000 Yb\n0.625000 0.875000 0.750000 Yb\n0.625000 0.250000 0.875000 Yb\n0.750000 0.625000 0.875000 Yb\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Al",
"O",
"Yb"
],
"chemical_system": "Al-O-Yb",
"density": 6.587180311503273,
"density_atomic": 0.09377769779645774,
"volume": 853.081296297528,
"volume_molar": 6.421719557533726,
"formula_full": "Yb12 Al20 O48",
"formula_reduced": "Yb3Al5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -3.0518516654022525,
"spacegroup": 230
},
{
"id": "oqmd-675323",
"created_at": "2022-09-04T15:16:13.988530Z",
"updated_at": "2022-09-04T15:16:13.988557Z",
"structure_string": "Li12 Cr20 O48\n1.0\n5.634131 5.634131 5.634131\n-5.634131 5.634131 -5.634131\n-5.634131 -5.634131 5.634131\nCr Li O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 0.000000 Cr\n0.000000 0.500001 0.000000 Cr\n0.500001 0.500001 0.000000 Cr\n0.375000 0.250000 0.125000 Cr\n0.250000 0.875001 0.125000 Cr\n0.875001 0.125000 0.250000 Cr\n0.375000 0.625001 0.250000 Cr\n0.750001 0.625001 0.375000 Cr\n0.125001 0.750001 0.375001 Cr\n0.000000 0.000000 0.500001 Cr\n0.500001 0.000000 0.500001 Cr\n0.000000 0.500001 0.500001 Cr\n0.500001 0.500001 0.500001 Cr\n0.875000 0.250000 0.625000 Cr\n0.250000 0.375000 0.625001 Cr\n0.125000 0.874999 0.749999 Cr\n0.625001 0.375000 0.750001 Cr\n0.749999 0.125000 0.874999 Cr\n0.625001 0.750001 0.875001 Cr\n0.874999 0.749999 0.125000 Li\n0.750001 0.375001 0.125001 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625001 0.250000 0.375000 Li\n0.375000 0.750001 0.625001 Li\n0.750001 0.875001 0.625001 Li\n0.375001 0.125001 0.750001 Li\n0.875001 0.625001 0.750001 Li\n0.250000 0.625000 0.875000 Li\n0.125000 0.250000 0.875001 Li\n0.324116 0.418819 0.045645 O\n0.221529 0.626827 0.045645 O\n0.626827 0.905298 0.081181 O\n0.954355 0.175883 0.081182 O\n0.721530 0.175884 0.094703 O\n0.873174 0.918819 0.094703 O\n0.581182 0.405298 0.126826 O\n0.045646 0.721530 0.126827 O\n0.454355 0.081181 0.175883 O\n0.221529 0.094703 0.175884 O\n0.126826 0.545646 0.221529 O\n0.594702 0.675883 0.221529 O\n0.454354 0.873173 0.278471 O\n0.324117 0.405298 0.278471 O\n0.918818 0.545644 0.324116 O\n0.905298 0.778472 0.324117 O\n0.278471 0.954355 0.373173 O\n0.594703 0.418820 0.373174 O\n0.081181 0.126826 0.405298 O\n0.824116 0.278471 0.405298 O\n0.824115 0.045645 0.418818 O\n0.094703 0.373174 0.418819 O\n0.581182 0.675884 0.454355 O\n0.373174 0.778471 0.454356 O\n0.626827 0.221529 0.545646 O\n0.418820 0.324117 0.545646 O\n0.905298 0.626827 0.581182 O\n0.175883 0.954356 0.581182 O\n0.175884 0.721528 0.594702 O\n0.918819 0.873173 0.594703 O\n0.721530 0.045645 0.626827 O\n0.405298 0.581182 0.626827 O\n0.081181 0.454354 0.675883 O\n0.094702 0.221529 0.675884 O\n0.545644 0.126826 0.721528 O\n0.675884 0.594703 0.721530 O\n0.873173 0.454355 0.778470 O\n0.405298 0.324116 0.778471 O\n0.545646 0.918819 0.824115 O\n0.778471 0.905298 0.824116 O\n0.418819 0.594702 0.873173 O\n0.954355 0.278471 0.873174 O\n0.126827 0.081182 0.905298 O\n0.278471 0.824117 0.905298 O\n0.373173 0.094703 0.918819 O\n0.045645 0.824115 0.918819 O\n0.675883 0.581182 0.954355 O\n0.778472 0.373174 0.954356 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Li",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.389775848866668,
"density_atomic": 0.11182764364213184,
"volume": 715.3866199310619,
"volume_molar": 5.385198653806845,
"formula_full": "Li12 Cr20 O48",
"formula_reduced": "Li3Cr5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -1.81259691684207,
"spacegroup": 230
},
{
"id": "oqmd-1277481",
"created_at": "2022-09-04T15:42:06.375237Z",
"updated_at": "2022-09-04T15:42:06.375266Z",
"structure_string": "Sc8 Co12 Si12 O48\n1.0\n-5.873206 5.873206 5.873206\n5.873206 -5.873206 5.873206\n5.873206 5.873206 -5.873206\nCo O Sc Si\n12 48 8 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\n0.203400 0.119000 0.016800 O\n0.313400 0.897800 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\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\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",
"O",
"Sc",
"Si"
],
"chemical_system": "Co-O-Sc-Si",
"density": 4.450325731906641,
"density_atomic": 0.09871980624164646,
"volume": 810.3743620016423,
"volume_molar": 6.100235595336357,
"formula_full": "Sc8 Co12 Si12 O48",
"formula_reduced": "Sc2Co3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.65042770369261,
"spacegroup": 230
}
]
}