HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-spacegroup&page=96",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-spacegroup&page=94",
"results": [
{
"id": "oqmd-675470",
"created_at": "2022-09-04T15:16:22.783101Z",
"updated_at": "2022-09-04T15:16:22.783132Z",
"structure_string": "Li12 Ta8 Ti12 O48\n1.0\n5.779685 5.779685 5.779685\n-5.779685 5.779685 -5.779685\n-5.779685 -5.779685 5.779685\nLi O Ta Ti\n12 48 8 12\ndirect\n0.750000 0.375001 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\n0.624999 0.250000 0.375000 Li\n0.750000 0.875000 0.624999 Li\n0.375000 0.750000 0.625000 Li\n0.375001 0.125000 0.750000 Li\n0.875000 0.624999 0.750000 Li\n0.125000 0.250001 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.319375 0.414780 0.043381 O\n0.224006 0.628601 0.043381 O\n0.628602 0.904595 0.085220 O\n0.956619 0.180626 0.085220 O\n0.871399 0.914780 0.095405 O\n0.724006 0.180625 0.095405 O\n0.043380 0.724006 0.128600 O\n0.585220 0.404595 0.128601 O\n0.224006 0.095405 0.180625 O\n0.456619 0.085220 0.180626 O\n0.128601 0.543381 0.224006 O\n0.595405 0.680625 0.224006 O\n0.319375 0.404595 0.275993 O\n0.456619 0.871399 0.275993 O\n0.914780 0.543382 0.319375 O\n0.904595 0.775994 0.319375 O\n0.595405 0.414780 0.371399 O\n0.275993 0.956619 0.371399 O\n0.085220 0.128601 0.404595 O\n0.819374 0.275993 0.404595 O\n0.095405 0.371398 0.414780 O\n0.819375 0.043381 0.414780 O\n0.371398 0.775993 0.456618 O\n0.585220 0.680625 0.456619 O\n0.628601 0.224006 0.543381 O\n0.414780 0.319375 0.543381 O\n0.904594 0.628601 0.585220 O\n0.180626 0.956620 0.585220 O\n0.180625 0.724007 0.595405 O\n0.914780 0.871400 0.595405 O\n0.404595 0.585220 0.628601 O\n0.724007 0.043381 0.628602 O\n0.095406 0.224006 0.680625 O\n0.085220 0.456619 0.680625 O\n0.680625 0.595405 0.724006 O\n0.543382 0.128601 0.724007 O\n0.404595 0.319375 0.775993 O\n0.871400 0.456619 0.775994 O\n0.775993 0.904594 0.819374 O\n0.543381 0.914780 0.819375 O\n0.956619 0.275993 0.871399 O\n0.414780 0.595405 0.871399 O\n0.128601 0.085220 0.904594 O\n0.275993 0.819375 0.904595 O\n0.371399 0.095405 0.914780 O\n0.043381 0.819375 0.914780 O\n0.680625 0.585220 0.956619 O\n0.775994 0.371399 0.956620 O\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.375000 0.250000 0.125000 Ti\n0.250001 0.875000 0.125000 Ti\n0.375000 0.624999 0.250000 Ti\n0.875000 0.125000 0.250001 Ti\n0.750000 0.625000 0.375000 Ti\n0.125000 0.750000 0.375001 Ti\n0.250000 0.375000 0.624999 Ti\n0.875000 0.250000 0.625000 Ti\n0.625000 0.375000 0.750000 Ti\n0.125000 0.875000 0.750000 Ti\n0.750000 0.125000 0.875000 Ti\n0.624999 0.750000 0.875000 Ti\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Ta",
"Ti"
],
"chemical_system": "Li-O-Ta-Ti",
"density": 6.178030519034697,
"density_atomic": 0.10358991750905776,
"volume": 772.275931130121,
"volume_molar": 5.813442953532068,
"formula_full": "Li12 Ta8 Ti12 O48",
"formula_reduced": "Li3Ta2Ti3O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.73909789722019,
"spacegroup": 230
},
{
"id": "oqmd-675435",
"created_at": "2022-09-04T15:16:22.817862Z",
"updated_at": "2022-09-04T15:16:22.817892Z",
"structure_string": "Li12 Nb8 Al12 O48\n1.0\n5.753995 5.753995 5.753995\n-5.753995 5.753995 -5.753995\n-5.753995 -5.753995 5.753995\nAl Li Nb O\n12 12 8 48\ndirect\n0.375000 0.250000 0.125000 Al\n0.249999 0.875000 0.125000 Al\n0.875000 0.125000 0.249999 Al\n0.375000 0.625001 0.250000 Al\n0.125000 0.750000 0.374999 Al\n0.750000 0.625000 0.375000 Al\n0.875000 0.250000 0.625000 Al\n0.250000 0.375000 0.625001 Al\n0.625000 0.375000 0.750000 Al\n0.125000 0.875000 0.750000 Al\n0.750000 0.125000 0.875000 Al\n0.625001 0.750000 0.875000 Al\n0.750000 0.374999 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\n0.625001 0.250000 0.375000 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875000 0.625001 Li\n0.374999 0.125000 0.750000 Li\n0.875000 0.625001 0.750000 Li\n0.125000 0.249999 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.318733 0.426253 0.050232 O\n0.231498 0.623980 0.050232 O\n0.949768 0.181267 0.073747 O\n0.623980 0.892481 0.073748 O\n0.731499 0.181266 0.107519 O\n0.876021 0.926253 0.107519 O\n0.573747 0.392480 0.123979 O\n0.050232 0.731499 0.123979 O\n0.231498 0.107519 0.181266 O\n0.449768 0.073748 0.181267 O\n0.607520 0.681267 0.231498 O\n0.123980 0.550233 0.231499 O\n0.318733 0.392481 0.268501 O\n0.449768 0.876021 0.268501 O\n0.926253 0.550233 0.318733 O\n0.892481 0.768501 0.318733 O\n0.607520 0.426253 0.376020 O\n0.268501 0.949768 0.376021 O\n0.818733 0.268501 0.392480 O\n0.073748 0.123980 0.392481 O\n0.818734 0.050232 0.426253 O\n0.107519 0.376020 0.426253 O\n0.376020 0.768501 0.449768 O\n0.573747 0.681267 0.449768 O\n0.623979 0.231498 0.550232 O\n0.426253 0.318733 0.550233 O\n0.892480 0.623979 0.573747 O\n0.181267 0.949768 0.573747 O\n0.181266 0.731499 0.607520 O\n0.926253 0.876021 0.607520 O\n0.731499 0.050232 0.623980 O\n0.392481 0.573747 0.623980 O\n0.107519 0.231498 0.681267 O\n0.073747 0.449768 0.681267 O\n0.550233 0.123979 0.731499 O\n0.681267 0.607520 0.731499 O\n0.392480 0.318733 0.768501 O\n0.876021 0.449768 0.768502 O\n0.768501 0.892480 0.818733 O\n0.550233 0.926253 0.818734 O\n0.949768 0.268501 0.876020 O\n0.426253 0.607520 0.876021 O\n0.123979 0.073747 0.892480 O\n0.268501 0.818733 0.892481 O\n0.376020 0.107519 0.926253 O\n0.050232 0.818734 0.926253 O\n0.768501 0.376020 0.949768 O\n0.681267 0.573747 0.949768 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Li",
"Nb",
"O"
],
"chemical_system": "Al-Li-Nb-O",
"density": 4.180185365194132,
"density_atomic": 0.10498362273409931,
"volume": 762.0236177467661,
"volume_molar": 5.736266860644325,
"formula_full": "Li12 Nb8 Al12 O48",
"formula_reduced": "Li3Nb2Al3O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.21604509852725,
"spacegroup": 230
},
{
"id": "oqmd-675430",
"created_at": "2022-09-04T15:16:22.922063Z",
"updated_at": "2022-09-04T15:16:22.922088Z",
"structure_string": "Li12 Pb8 W12 O48\n1.0\n6.047122 6.047122 6.047122\n-6.047122 6.047122 -6.047122\n-6.047122 -6.047122 6.047122\nLi O Pb W\n12 48 8 12\ndirect\n0.750001 0.375001 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\n0.625001 0.250000 0.375001 Li\n0.375000 0.750001 0.625001 Li\n0.750001 0.875001 0.625001 Li\n0.375001 0.125000 0.750001 Li\n0.875001 0.625001 0.750001 Li\n0.250000 0.625000 0.875000 Li\n0.125001 0.250001 0.875001 Li\n0.315581 0.406901 0.050040 O\n0.234459 0.643138 0.050040 O\n0.856860 0.906900 0.091320 O\n0.734459 0.184419 0.091321 O\n0.949961 0.184420 0.093099 O\n0.643139 0.908679 0.093100 O\n0.050040 0.734459 0.143138 O\n0.593099 0.408680 0.143139 O\n0.234459 0.091320 0.184420 O\n0.449960 0.093100 0.184420 O\n0.591321 0.684421 0.234459 O\n0.143139 0.550040 0.234460 O\n0.315580 0.408680 0.265540 O\n0.449961 0.856862 0.265541 O\n0.908679 0.765540 0.315580 O\n0.906902 0.550040 0.315581 O\n0.591321 0.406901 0.356861 O\n0.265540 0.949961 0.356861 O\n0.815580 0.050040 0.406901 O\n0.091320 0.356861 0.406901 O\n0.093100 0.143139 0.408680 O\n0.815580 0.265541 0.408680 O\n0.593099 0.684419 0.449960 O\n0.356861 0.765541 0.449960 O\n0.643139 0.234459 0.550039 O\n0.406901 0.315580 0.550040 O\n0.184420 0.734460 0.591321 O\n0.906902 0.856861 0.591321 O\n0.908679 0.643139 0.593099 O\n0.184420 0.949960 0.593099 O\n0.408680 0.593099 0.643138 O\n0.734459 0.050040 0.643139 O\n0.091320 0.234459 0.684419 O\n0.093100 0.449961 0.684421 O\n0.684419 0.591321 0.734459 O\n0.550040 0.143139 0.734460 O\n0.408680 0.315581 0.765541 O\n0.856861 0.449960 0.765541 O\n0.550040 0.906902 0.815580 O\n0.765541 0.908679 0.815580 O\n0.949961 0.265540 0.856861 O\n0.406901 0.591321 0.856862 O\n0.050040 0.815580 0.906900 O\n0.356861 0.091321 0.906902 O\n0.143138 0.093099 0.908679 O\n0.265540 0.815580 0.908679 O\n0.765540 0.356861 0.949960 O\n0.684421 0.593099 0.949961 O\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.500001 0.500001 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.500001 0.000000 0.500001 Pb\n0.000000 0.500001 0.500001 Pb\n0.375000 0.250000 0.125000 W\n0.250001 0.875001 0.125001 W\n0.375001 0.625001 0.250000 W\n0.875001 0.125001 0.250001 W\n0.750001 0.625001 0.375000 W\n0.125000 0.750001 0.375001 W\n0.875000 0.250000 0.625000 W\n0.250000 0.375001 0.625001 W\n0.125000 0.875000 0.750000 W\n0.625001 0.375000 0.750001 W\n0.750000 0.125000 0.875000 W\n0.625001 0.750001 0.875001 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Pb",
"W"
],
"chemical_system": "Li-O-Pb-W",
"density": 8.851551077346475,
"density_atomic": 0.09044484192391763,
"volume": 884.5169973020257,
"volume_molar": 6.658357327956675,
"formula_full": "Li12 Pb8 W12 O48",
"formula_reduced": "Li3Pb2(WO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.56024021340225,
"spacegroup": 230
},
{
"id": "oqmd-675338",
"created_at": "2022-09-04T15:16:23.055391Z",
"updated_at": "2022-09-04T15:16:23.055420Z",
"structure_string": "Li12 Gd12 Cr8 O48\n1.0\n6.003829 6.003829 6.003829\n-6.003829 6.003829 -6.003829\n-6.003829 -6.003829 6.003829\nCr Gd Li O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.499999 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.499999 0.000000 0.000000 Cr\n0.000000 0.000000 0.499999 Cr\n0.499999 0.499999 0.499999 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.375000 0.250000 0.125000 Gd\n0.250000 0.875000 0.125000 Gd\n0.375000 0.625000 0.250000 Gd\n0.875000 0.125000 0.250000 Gd\n0.750000 0.625000 0.375000 Gd\n0.124999 0.750000 0.375000 Gd\n0.250000 0.375000 0.625000 Gd\n0.875000 0.250000 0.625000 Gd\n0.625000 0.375000 0.750000 Gd\n0.125000 0.875000 0.750000 Gd\n0.625000 0.750000 0.875000 Gd\n0.750000 0.125000 0.875000 Gd\n0.750000 0.375000 0.124999 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\n0.750000 0.875000 0.625000 Li\n0.375000 0.750000 0.625000 Li\n0.375000 0.124999 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.194294 0.611642 0.023453 O\n0.329160 0.411811 0.023453 O\n0.888357 0.911811 0.082651 O\n0.694294 0.170840 0.082651 O\n0.611642 0.917349 0.088189 O\n0.976547 0.170840 0.088190 O\n0.588190 0.417350 0.111643 O\n0.023454 0.694294 0.111643 O\n0.476546 0.088189 0.170839 O\n0.194294 0.082651 0.170840 O\n0.111642 0.523453 0.194294 O\n0.582651 0.670840 0.194294 O\n0.329160 0.417349 0.305707 O\n0.476547 0.888357 0.305707 O\n0.911811 0.523453 0.329160 O\n0.917349 0.805707 0.329160 O\n0.582651 0.411811 0.388357 O\n0.305707 0.976547 0.388357 O\n0.082651 0.388357 0.411811 O\n0.829160 0.023453 0.411811 O\n0.088189 0.111642 0.417349 O\n0.829160 0.305707 0.417350 O\n0.588189 0.670839 0.476546 O\n0.388357 0.805707 0.476547 O\n0.611643 0.194294 0.523453 O\n0.411811 0.329160 0.523453 O\n0.170840 0.694294 0.582651 O\n0.911812 0.888357 0.582651 O\n0.170839 0.976546 0.588189 O\n0.917350 0.611643 0.588190 O\n0.694293 0.023453 0.611642 O\n0.417349 0.588189 0.611642 O\n0.082651 0.194294 0.670839 O\n0.088190 0.476547 0.670840 O\n0.523453 0.111643 0.694294 O\n0.670839 0.582651 0.694294 O\n0.417350 0.329160 0.805707 O\n0.888357 0.476546 0.805707 O\n0.523453 0.911812 0.829160 O\n0.805707 0.917350 0.829160 O\n0.411811 0.582651 0.888357 O\n0.976546 0.305707 0.888357 O\n0.023453 0.829160 0.911811 O\n0.388358 0.082651 0.911812 O\n0.305707 0.829160 0.917349 O\n0.111643 0.088190 0.917350 O\n0.805707 0.388357 0.976546 O\n0.670840 0.588190 0.976547 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cr",
"Gd",
"Li",
"O"
],
"chemical_system": "Cr-Gd-Li-O",
"density": 6.050590996200668,
"density_atomic": 0.0924155500873774,
"volume": 865.6551838339035,
"volume_molar": 6.516371708339305,
"formula_full": "Li12 Gd12 Cr8 O48",
"formula_reduced": "Li3Gd3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.49789309895318,
"spacegroup": 230
},
{
"id": "oqmd-675422",
"created_at": "2022-09-04T15:16:24.020533Z",
"updated_at": "2022-09-04T15:16:24.020567Z",
"structure_string": "Li12 Ta12 Pb8 O48\n1.0\n6.029397 6.029397 6.029397\n-6.029397 6.029397 -6.029397\n-6.029397 -6.029397 6.029397\nLi O Pb Ta\n12 48 8 12\ndirect\n0.750000 0.374999 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.624999 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 0.875000 0.625000 Li\n0.374999 0.125000 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.249999 0.875000 Li\n0.250000 0.624999 0.875000 Li\n0.242329 0.638113 0.055144 O\n0.312815 0.417032 0.055144 O\n0.944856 0.187185 0.082968 O\n0.638111 0.895783 0.082968 O\n0.742330 0.187185 0.104217 O\n0.861888 0.917032 0.104217 O\n0.055143 0.742330 0.138112 O\n0.582968 0.395783 0.138112 O\n0.444857 0.082968 0.187185 O\n0.242329 0.104217 0.187185 O\n0.138112 0.555144 0.242329 O\n0.604217 0.687186 0.242329 O\n0.444856 0.861888 0.257671 O\n0.312816 0.395783 0.257672 O\n0.917032 0.555144 0.312815 O\n0.895783 0.757671 0.312816 O\n0.257670 0.944856 0.361888 O\n0.604218 0.417033 0.361889 O\n0.812814 0.257671 0.395783 O\n0.082968 0.138112 0.395783 O\n0.812815 0.055144 0.417032 O\n0.104217 0.361888 0.417032 O\n0.361888 0.757670 0.444855 O\n0.582969 0.687186 0.444857 O\n0.638112 0.242329 0.555143 O\n0.417033 0.312816 0.555144 O\n0.187185 0.944856 0.582967 O\n0.895782 0.638112 0.582968 O\n0.187185 0.742330 0.604217 O\n0.917032 0.861889 0.604218 O\n0.742329 0.055144 0.638112 O\n0.395783 0.582969 0.638113 O\n0.082968 0.444856 0.687186 O\n0.104218 0.242329 0.687186 O\n0.555144 0.138112 0.742330 O\n0.687186 0.604218 0.742330 O\n0.395783 0.312815 0.757670 O\n0.861889 0.444857 0.757671 O\n0.757670 0.895782 0.812814 O\n0.555144 0.917032 0.812815 O\n0.417032 0.604217 0.861888 O\n0.944856 0.257672 0.861889 O\n0.138112 0.082968 0.895782 O\n0.257672 0.812815 0.895783 O\n0.361888 0.104217 0.917032 O\n0.055144 0.812815 0.917032 O\n0.687186 0.582968 0.944856 O\n0.757671 0.361889 0.944856 O\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.000000 Pb\n0.499999 0.499999 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.499999 0.000000 0.499999 Pb\n0.000000 0.499999 0.499999 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.375000 0.250000 0.125000 Ta\n0.249999 0.875000 0.125000 Ta\n0.875000 0.125000 0.249999 Ta\n0.375000 0.625000 0.250000 Ta\n0.125000 0.750000 0.374999 Ta\n0.750000 0.624999 0.375000 Ta\n0.875000 0.250000 0.624999 Ta\n0.250000 0.375000 0.625000 Ta\n0.624999 0.375000 0.750000 Ta\n0.125000 0.875000 0.750000 Ta\n0.625000 0.750000 0.875000 Ta\n0.750000 0.125000 0.875000 Ta\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Pb",
"Ta"
],
"chemical_system": "Li-O-Pb-Ta",
"density": 8.864114978054532,
"density_atomic": 0.09124484843114639,
"volume": 876.7618268374704,
"volume_molar": 6.59997891776249,
"formula_full": "Li12 Ta12 Pb8 O48",
"formula_reduced": "Li3Ta3(PbO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.06044382052725,
"spacegroup": 230
},
{
"id": "oqmd-678002",
"created_at": "2022-09-04T15:16:48.383594Z",
"updated_at": "2022-09-04T15:16:48.383611Z",
"structure_string": "Li12 Ce12 V8 O48\n1.0\n6.218510 6.218510 6.218510\n-6.218510 6.218510 -6.218510\n-6.218510 -6.218510 6.218510\nCe Li O V\n12 12 48 8\ndirect\n0.250000 0.875000 0.124999 Ce\n0.375001 0.250000 0.125000 Ce\n0.875000 0.124999 0.250000 Ce\n0.375000 0.625000 0.250000 Ce\n0.125000 0.750000 0.375000 Ce\n0.750000 0.625000 0.375001 Ce\n0.875001 0.250000 0.625000 Ce\n0.250000 0.375000 0.625000 Ce\n0.625000 0.375001 0.750000 Ce\n0.125000 0.875001 0.750000 Ce\n0.625000 0.750000 0.875000 Ce\n0.750000 0.125000 0.875001 Ce\n0.750000 0.375000 0.125000 Li\n0.875001 0.750000 0.125000 Li\n0.125000 0.375001 0.250000 Li\n0.625000 0.875001 0.250000 Li\n0.625000 0.250000 0.375000 Li\n0.250000 0.125000 0.375001 Li\n0.375001 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\n0.124999 0.250000 0.875000 Li\n0.250000 0.625000 0.875001 Li\n0.190828 0.610800 0.020399 O\n0.329572 0.409600 0.020400 O\n0.690828 0.170429 0.080028 O\n0.889200 0.909600 0.080028 O\n0.979601 0.170428 0.090401 O\n0.610801 0.919973 0.090401 O\n0.020399 0.690828 0.110800 O\n0.590402 0.419973 0.110801 O\n0.190829 0.080028 0.170429 O\n0.479601 0.090401 0.170429 O\n0.110800 0.520399 0.190828 O\n0.580028 0.670429 0.190829 O\n0.329571 0.419972 0.309172 O\n0.479600 0.889200 0.309172 O\n0.919972 0.809172 0.329571 O\n0.909600 0.520400 0.329572 O\n0.309172 0.979601 0.389199 O\n0.580028 0.409599 0.389200 O\n0.829571 0.020399 0.409599 O\n0.080028 0.389200 0.409600 O\n0.090401 0.110800 0.419972 O\n0.829572 0.309172 0.419972 O\n0.590401 0.670429 0.479601 O\n0.389200 0.809173 0.479601 O\n0.409599 0.329571 0.520399 O\n0.610801 0.190829 0.520400 O\n0.170429 0.690829 0.580028 O\n0.909599 0.889200 0.580028 O\n0.170429 0.979601 0.590401 O\n0.919973 0.610801 0.590402 O\n0.419972 0.590401 0.610800 O\n0.690829 0.020400 0.610801 O\n0.080028 0.190828 0.670429 O\n0.090401 0.479600 0.670429 O\n0.670429 0.580028 0.690828 O\n0.520400 0.110801 0.690829 O\n0.889200 0.479601 0.809172 O\n0.419973 0.329572 0.809173 O\n0.520399 0.909599 0.829571 O\n0.809173 0.919973 0.829572 O\n0.979601 0.309172 0.889200 O\n0.409600 0.580028 0.889200 O\n0.389200 0.080028 0.909599 O\n0.020400 0.829572 0.909600 O\n0.110800 0.090401 0.919973 O\n0.309172 0.829572 0.919973 O\n0.809172 0.389200 0.979601 O\n0.670429 0.590402 0.979601 O\n0.000000 0.000000 0.000000 V\n0.500001 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500001 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500001 V\n0.500001 0.500001 0.500001 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ce",
"Li",
"O",
"V"
],
"chemical_system": "Ce-Li-O-V",
"density": 5.075806733584559,
"density_atomic": 0.08317082022740704,
"volume": 961.8758091030323,
"volume_molar": 7.240689395071688,
"formula_full": "Li12 Ce12 V8 O48",
"formula_reduced": "Li3Ce3V2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.63436729943071,
"spacegroup": 230
},
{
"id": "oqmd-678003",
"created_at": "2022-09-04T15:16:48.431289Z",
"updated_at": "2022-09-04T15:16:48.431309Z",
"structure_string": "Li12 Hf12 Cr8 O48\n1.0\n5.797721 5.797721 5.797721\n-5.797721 5.797721 -5.797721\n-5.797721 -5.797721 5.797721\nCr Hf Li O\n8 12 12 48\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\n0.375000 0.250000 0.125000 Hf\n0.250000 0.875000 0.125000 Hf\n0.875000 0.125000 0.250000 Hf\n0.375000 0.625000 0.250000 Hf\n0.750000 0.625000 0.375000 Hf\n0.125000 0.750000 0.375000 Hf\n0.875000 0.250000 0.625000 Hf\n0.250000 0.375000 0.625000 Hf\n0.625000 0.375000 0.750000 Hf\n0.125000 0.875000 0.750000 Hf\n0.750000 0.125000 0.875000 Hf\n0.625000 0.750000 0.875000 Hf\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\n0.325368 0.412831 0.039054 O\n0.213686 0.626223 0.039054 O\n0.960946 0.174632 0.087169 O\n0.626224 0.912538 0.087169 O\n0.713686 0.174632 0.087463 O\n0.873777 0.912831 0.087463 O\n0.587169 0.412537 0.126223 O\n0.039054 0.713686 0.126223 O\n0.460946 0.087169 0.174632 O\n0.213686 0.087463 0.174632 O\n0.126223 0.539054 0.213686 O\n0.587463 0.674631 0.213686 O\n0.325368 0.412537 0.286314 O\n0.460946 0.873777 0.286314 O\n0.912831 0.539054 0.325368 O\n0.912537 0.786314 0.325368 O\n0.587463 0.412831 0.373777 O\n0.286314 0.960946 0.373777 O\n0.087169 0.126223 0.412537 O\n0.825369 0.286314 0.412538 O\n0.825368 0.039054 0.412831 O\n0.087463 0.373777 0.412831 O\n0.587169 0.674631 0.460946 O\n0.373777 0.786314 0.460946 O\n0.412831 0.325368 0.539054 O\n0.626224 0.213686 0.539055 O\n0.912538 0.626224 0.587169 O\n0.174632 0.960946 0.587169 O\n0.174632 0.713686 0.587463 O\n0.912831 0.873777 0.587463 O\n0.713686 0.039054 0.626223 O\n0.412537 0.587169 0.626223 O\n0.087463 0.213686 0.674631 O\n0.087169 0.460946 0.674631 O\n0.539054 0.126223 0.713686 O\n0.674631 0.587463 0.713686 O\n0.412537 0.325368 0.786314 O\n0.873777 0.460946 0.786314 O\n0.539054 0.912831 0.825368 O\n0.786314 0.912538 0.825369 O\n0.960946 0.286314 0.873777 O\n0.412831 0.587463 0.873777 O\n0.126224 0.087169 0.912538 O\n0.286314 0.825369 0.912538 O\n0.373777 0.087463 0.912831 O\n0.039054 0.825368 0.912831 O\n0.674631 0.587169 0.960946 O\n0.786314 0.373777 0.960946 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cr",
"Hf",
"Li",
"O"
],
"chemical_system": "Cr-Hf-Li-O",
"density": 7.262036690350468,
"density_atomic": 0.1026261552420413,
"volume": 779.5283747239866,
"volume_molar": 5.868036998752342,
"formula_full": "Li12 Hf12 Cr8 O48",
"formula_reduced": "Li3Hf3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.72920650607818,
"spacegroup": 230
},
{
"id": "oqmd-678022",
"created_at": "2022-09-04T15:16:48.464655Z",
"updated_at": "2022-09-04T15:16:48.464676Z",
"structure_string": "Li12 Zr12 Mo8 O48\n1.0\n5.941999 5.941999 5.941999\n-5.941999 5.941999 -5.941999\n-5.941999 -5.941999 5.941999\nLi Mo O Zr\n12 8 48 12\ndirect\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\n0.000000 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\n0.322194 0.411445 0.040387 O\n0.218193 0.628942 0.040387 O\n0.959613 0.177806 0.088555 O\n0.628942 0.910749 0.088555 O\n0.718193 0.177806 0.089251 O\n0.871058 0.911445 0.089251 O\n0.588555 0.410749 0.128942 O\n0.040387 0.718193 0.128942 O\n0.459613 0.088555 0.177806 O\n0.218193 0.089251 0.177806 O\n0.128942 0.540387 0.218193 O\n0.589251 0.677806 0.218193 O\n0.322194 0.410749 0.281807 O\n0.459613 0.871058 0.281807 O\n0.911445 0.540387 0.322194 O\n0.910749 0.781807 0.322194 O\n0.589251 0.411445 0.371058 O\n0.281807 0.959613 0.371058 O\n0.088555 0.128942 0.410749 O\n0.822194 0.281807 0.410749 O\n0.822194 0.040387 0.411445 O\n0.089251 0.371058 0.411445 O\n0.588555 0.677806 0.459613 O\n0.371058 0.781807 0.459613 O\n0.628942 0.218193 0.540387 O\n0.411445 0.322194 0.540387 O\n0.910749 0.628942 0.588555 O\n0.177806 0.959613 0.588555 O\n0.177806 0.718193 0.589251 O\n0.911445 0.871058 0.589251 O\n0.718193 0.040387 0.628942 O\n0.410749 0.588555 0.628942 O\n0.089251 0.218193 0.677806 O\n0.088555 0.459613 0.677806 O\n0.540387 0.128942 0.718193 O\n0.677806 0.589251 0.718193 O\n0.410749 0.322194 0.781807 O\n0.871058 0.459613 0.781807 O\n0.781807 0.910749 0.822194 O\n0.540387 0.911445 0.822194 O\n0.959613 0.281807 0.871058 O\n0.411445 0.589251 0.871058 O\n0.128942 0.088555 0.910749 O\n0.281807 0.822194 0.910749 O\n0.371058 0.089251 0.911445 O\n0.040387 0.822194 0.911445 O\n0.781807 0.371058 0.959613 O\n0.677806 0.588555 0.959613 O\n0.375000 0.250000 0.125000 Zr\n0.250000 0.875000 0.125000 Zr\n0.875000 0.125000 0.250000 Zr\n0.375000 0.625000 0.250000 Zr\n0.750000 0.625000 0.375000 Zr\n0.125000 0.750000 0.375000 Zr\n0.875000 0.250000 0.625000 Zr\n0.250000 0.375000 0.625000 Zr\n0.625000 0.375000 0.750000 Zr\n0.125000 0.875000 0.750000 Zr\n0.750000 0.125000 0.875000 Zr\n0.625000 0.750000 0.875000 Zr\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mo",
"O",
"Zr"
],
"chemical_system": "Li-Mo-O-Zr",
"density": 5.369286763882398,
"density_atomic": 0.09533058816789015,
"volume": 839.1850038637033,
"volume_molar": 6.317112771185457,
"formula_full": "Li12 Zr12 Mo8 O48",
"formula_reduced": "Li3Zr3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.69647115102725,
"spacegroup": 230
},
{
"id": "oqmd-678005",
"created_at": "2022-09-04T15:16:48.489496Z",
"updated_at": "2022-09-04T15:16:48.489520Z",
"structure_string": "Li12 Hf12 Nb8 O48\n1.0\n5.929463 5.929463 5.929463\n-5.929463 5.929463 -5.929463\n-5.929463 -5.929463 5.929463\nHf Li Nb O\n12 12 8 48\ndirect\n0.375000 0.250000 0.125000 Hf\n0.250000 0.875000 0.125000 Hf\n0.875000 0.125000 0.250000 Hf\n0.375000 0.625000 0.250000 Hf\n0.125000 0.750000 0.374999 Hf\n0.750000 0.625000 0.375000 Hf\n0.875000 0.250000 0.625000 Hf\n0.250000 0.375000 0.625000 Hf\n0.625000 0.375000 0.750000 Hf\n0.125000 0.875000 0.750000 Hf\n0.750000 0.125000 0.875000 Hf\n0.625000 0.750000 0.875000 Hf\n0.750000 0.374999 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\n0.374999 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 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.222174 0.630775 0.042460 O\n0.320286 0.411686 0.042461 O\n0.957540 0.179714 0.088315 O\n0.630775 0.908601 0.088315 O\n0.722174 0.179714 0.091400 O\n0.869225 0.911686 0.091400 O\n0.588315 0.408601 0.130775 O\n0.042461 0.722174 0.130775 O\n0.457540 0.088315 0.179714 O\n0.222174 0.091400 0.179714 O\n0.130775 0.542461 0.222174 O\n0.591400 0.679714 0.222174 O\n0.457540 0.869225 0.277825 O\n0.320286 0.408601 0.277826 O\n0.911685 0.542461 0.320286 O\n0.908601 0.777826 0.320286 O\n0.591399 0.411686 0.369225 O\n0.277826 0.957540 0.369226 O\n0.820286 0.277825 0.408600 O\n0.088315 0.130775 0.408601 O\n0.820286 0.042460 0.411685 O\n0.091400 0.369225 0.411686 O\n0.588315 0.679713 0.457540 O\n0.369225 0.777826 0.457540 O\n0.630775 0.222174 0.542461 O\n0.411686 0.320286 0.542461 O\n0.908601 0.630775 0.588315 O\n0.179714 0.957540 0.588315 O\n0.179714 0.722174 0.591399 O\n0.911685 0.869225 0.591399 O\n0.722174 0.042461 0.630775 O\n0.408601 0.588315 0.630775 O\n0.091399 0.222174 0.679713 O\n0.088314 0.457540 0.679714 O\n0.542461 0.130775 0.722174 O\n0.679713 0.591399 0.722174 O\n0.408601 0.320286 0.777826 O\n0.869225 0.457540 0.777826 O\n0.777826 0.908601 0.820286 O\n0.542461 0.911685 0.820286 O\n0.957540 0.277826 0.869225 O\n0.411686 0.591400 0.869225 O\n0.130775 0.088315 0.908601 O\n0.277826 0.820286 0.908601 O\n0.369225 0.091400 0.911685 O\n0.042461 0.820287 0.911686 O\n0.777826 0.369225 0.957540 O\n0.679714 0.588315 0.957540 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Hf",
"Li",
"Nb",
"O"
],
"chemical_system": "Hf-Li-Nb-O",
"density": 7.440390162039964,
"density_atomic": 0.09593650777195983,
"volume": 833.8848459041186,
"volume_molar": 6.27721489958189,
"formula_full": "Li12 Hf12 Nb8 O48",
"formula_reduced": "Li3Hf3Nb2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.98783773265225,
"spacegroup": 230
},
{
"id": "oqmd-678025",
"created_at": "2022-09-04T15:16:48.514683Z",
"updated_at": "2022-09-04T15:16:48.514717Z",
"structure_string": "Li12 Zr12 V8 O48\n1.0\n5.847320 5.847320 5.847320\n-5.847320 5.847320 -5.847320\n-5.847320 -5.847320 5.847320\nLi O V Zr\n12 48 8 12\ndirect\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\n0.325028 0.411539 0.035586 O\n0.210558 0.624047 0.035586 O\n0.710558 0.174972 0.086511 O\n0.875953 0.911539 0.086511 O\n0.964414 0.174972 0.088461 O\n0.624047 0.913489 0.088461 O\n0.588461 0.413489 0.124047 O\n0.035586 0.710558 0.124047 O\n0.210558 0.086511 0.174972 O\n0.464414 0.088461 0.174972 O\n0.124047 0.535586 0.210558 O\n0.586511 0.674972 0.210558 O\n0.325028 0.413489 0.289442 O\n0.464414 0.875953 0.289442 O\n0.911539 0.535586 0.325028 O\n0.913489 0.789442 0.325028 O\n0.586511 0.411539 0.375953 O\n0.289442 0.964414 0.375953 O\n0.825028 0.035586 0.411539 O\n0.086511 0.375953 0.411539 O\n0.088461 0.124047 0.413489 O\n0.825028 0.289442 0.413489 O\n0.588461 0.674972 0.464414 O\n0.375953 0.789442 0.464414 O\n0.624047 0.210558 0.535586 O\n0.411539 0.325028 0.535586 O\n0.174972 0.710558 0.586511 O\n0.911539 0.875953 0.586511 O\n0.913489 0.624047 0.588461 O\n0.174972 0.964414 0.588461 O\n0.710558 0.035586 0.624047 O\n0.413489 0.588461 0.624047 O\n0.086511 0.210558 0.674972 O\n0.088461 0.464414 0.674972 O\n0.535586 0.124047 0.710558 O\n0.674972 0.586511 0.710558 O\n0.413489 0.325028 0.789442 O\n0.875953 0.464414 0.789442 O\n0.535586 0.911539 0.825028 O\n0.789442 0.913489 0.825028 O\n0.964414 0.289442 0.875953 O\n0.411539 0.586511 0.875953 O\n0.375953 0.086511 0.911539 O\n0.035586 0.825028 0.911539 O\n0.124047 0.088461 0.913489 O\n0.289442 0.825028 0.913489 O\n0.789442 0.375953 0.964414 O\n0.674972 0.588461 0.964414 O\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\n0.375000 0.250000 0.125000 Zr\n0.250000 0.875000 0.125000 Zr\n0.875000 0.125000 0.250000 Zr\n0.375000 0.625000 0.250000 Zr\n0.750000 0.625000 0.375000 Zr\n0.125000 0.750000 0.375000 Zr\n0.875000 0.250000 0.625000 Zr\n0.250000 0.375000 0.625000 Zr\n0.625000 0.375000 0.750000 Zr\n0.125000 0.875000 0.750000 Zr\n0.750000 0.125000 0.875000 Zr\n0.625000 0.750000 0.875000 Zr\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"V",
"Zr"
],
"chemical_system": "Li-O-V-Zr",
"density": 4.886856919632234,
"density_atomic": 0.1000367124071265,
"volume": 799.7064085274847,
"volume_molar": 6.01993069853322,
"formula_full": "Li12 Zr12 V8 O48",
"formula_reduced": "Li3Zr3V2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.83247808918071,
"spacegroup": 230
},
{
"id": "oqmd-678046",
"created_at": "2022-09-04T15:16:48.541013Z",
"updated_at": "2022-09-04T15:16:48.541024Z",
"structure_string": "Li12 Ti8 Mo12 O48\n1.0\n5.730424 5.730424 5.730424\n-5.730424 5.730424 -5.730424\n-5.730424 -5.730424 5.730424\nLi Mo O Ti\n12 12 48 8\ndirect\n0.750000 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 0.750000 0.625000 Li\n0.750000 0.875000 0.625000 Li\n0.374999 0.124999 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.375000 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 0.750000 0.374999 Mo\n0.750000 0.625000 0.375000 Mo\n0.875000 0.250000 0.625000 Mo\n0.250000 0.375000 0.625000 Mo\n0.625000 0.375000 0.750000 Mo\n0.125000 0.875001 0.750000 Mo\n0.625000 0.750000 0.875000 Mo\n0.750000 0.125000 0.875001 Mo\n0.223807 0.630370 0.044283 O\n0.320475 0.413913 0.044284 O\n0.955716 0.179524 0.086088 O\n0.630371 0.906564 0.086088 O\n0.723808 0.179524 0.093437 O\n0.869629 0.913912 0.093437 O\n0.586088 0.406563 0.130371 O\n0.044284 0.723808 0.130371 O\n0.455717 0.086088 0.179524 O\n0.223808 0.093437 0.179524 O\n0.130371 0.544283 0.223808 O\n0.593437 0.679524 0.223808 O\n0.455716 0.869629 0.276192 O\n0.320475 0.406563 0.276192 O\n0.913912 0.544283 0.320475 O\n0.906563 0.776192 0.320475 O\n0.593437 0.413913 0.369629 O\n0.276192 0.955716 0.369629 O\n0.820475 0.276192 0.406562 O\n0.086088 0.130371 0.406563 O\n0.820475 0.044283 0.413912 O\n0.093437 0.369629 0.413913 O\n0.586088 0.679524 0.455717 O\n0.369629 0.776192 0.455717 O\n0.630370 0.223808 0.544283 O\n0.413913 0.320475 0.544283 O\n0.906563 0.630370 0.586088 O\n0.179524 0.955716 0.586088 O\n0.179524 0.723808 0.593437 O\n0.913912 0.869629 0.593437 O\n0.406563 0.586088 0.630370 O\n0.723809 0.044284 0.630371 O\n0.093436 0.223807 0.679524 O\n0.086087 0.455716 0.679524 O\n0.544283 0.130371 0.723808 O\n0.679524 0.593437 0.723808 O\n0.406563 0.320475 0.776192 O\n0.869629 0.455717 0.776192 O\n0.776192 0.906563 0.820475 O\n0.544283 0.913912 0.820475 O\n0.413913 0.593437 0.869629 O\n0.955717 0.276192 0.869629 O\n0.130371 0.086088 0.906563 O\n0.276192 0.820476 0.906564 O\n0.369629 0.093437 0.913912 O\n0.044284 0.820475 0.913912 O\n0.776192 0.369629 0.955716 O\n0.679524 0.586088 0.955716 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": [
"Li",
"Mo",
"O",
"Ti"
],
"chemical_system": "Li-Mo-O-Ti",
"density": 5.262649775594854,
"density_atomic": 0.10628444877714079,
"volume": 752.6971341569027,
"volume_molar": 5.666060114426841,
"formula_full": "Li12 Ti8 Mo12 O48",
"formula_reduced": "Li3Ti2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.26333461740588,
"spacegroup": 230
},
{
"id": "oqmd-678063",
"created_at": "2022-09-04T15:16:48.570224Z",
"updated_at": "2022-09-04T15:16:48.570257Z",
"structure_string": "Li12 Ta12 Fe8 O48\n1.0\n5.737997 5.737997 5.737997\n-5.737997 5.737997 -5.737997\n-5.737997 -5.737997 5.737997\nFe Li O Ta\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 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\n0.750000 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\n0.321239 0.414495 0.046394 O\n0.225155 0.631900 0.046394 O\n0.953606 0.178761 0.085505 O\n0.631900 0.906745 0.085505 O\n0.868100 0.914494 0.093256 O\n0.725156 0.178761 0.093256 O\n0.585506 0.406745 0.131900 O\n0.046394 0.725156 0.131900 O\n0.453606 0.085505 0.178761 O\n0.225155 0.093256 0.178761 O\n0.131900 0.546395 0.225155 O\n0.593256 0.678761 0.225155 O\n0.321239 0.406745 0.274845 O\n0.453606 0.868101 0.274845 O\n0.914494 0.546394 0.321239 O\n0.906745 0.774845 0.321239 O\n0.593256 0.414495 0.368101 O\n0.274845 0.953606 0.368101 O\n0.085505 0.131900 0.406745 O\n0.821240 0.274845 0.406745 O\n0.821239 0.046394 0.414494 O\n0.093256 0.368101 0.414495 O\n0.368101 0.774845 0.453606 O\n0.585506 0.678761 0.453606 O\n0.631900 0.225155 0.546395 O\n0.414495 0.321239 0.546395 O\n0.906745 0.631900 0.585506 O\n0.178761 0.953606 0.585506 O\n0.178761 0.725155 0.593255 O\n0.914494 0.868100 0.593256 O\n0.725156 0.046394 0.631900 O\n0.406745 0.585506 0.631900 O\n0.093256 0.225155 0.678761 O\n0.085505 0.453606 0.678761 O\n0.546394 0.131900 0.725155 O\n0.678761 0.593256 0.725156 O\n0.868100 0.453606 0.774844 O\n0.406745 0.321239 0.774845 O\n0.546395 0.914494 0.821239 O\n0.774845 0.906745 0.821240 O\n0.953605 0.274845 0.868100 O\n0.414495 0.593256 0.868101 O\n0.131900 0.085505 0.906745 O\n0.274845 0.821240 0.906745 O\n0.368100 0.093256 0.914494 O\n0.046394 0.821239 0.914494 O\n0.774845 0.368101 0.953606 O\n0.678761 0.585506 0.953606 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 0.375000 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": [
"Fe",
"Li",
"O",
"Ta"
],
"chemical_system": "Fe-Li-O-Ta",
"density": 7.6236377053940645,
"density_atomic": 0.10586418175583809,
"volume": 755.6852438014356,
"volume_molar": 5.688553635533953,
"formula_full": "Li12 Ta12 Fe8 O48",
"formula_reduced": "Li3Ta3(FeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.38896167174368,
"spacegroup": 230
}
]
}