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=46",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=44",
"results": [
{
"id": "oqmd-1350818",
"created_at": "2022-09-04T15:46:59.966472Z",
"updated_at": "2022-09-04T15:46:59.966493Z",
"structure_string": "Na12 Tl12 Ni8 F48\n1.0\n-6.489397 6.489397 6.489397\n6.489397 -6.489397 6.489397\n6.489397 6.489397 -6.489397\nF Na Ni Tl\n48 12 8 12\ndirect\n0.600512 0.395432 0.049956 F\n0.949444 0.654524 0.049956 F\n0.345477 0.950044 0.050556 F\n0.205080 0.100512 0.050556 F\n0.549956 0.895433 0.100512 F\n0.050556 0.205080 0.100512 F\n0.899488 0.450044 0.104567 F\n0.705079 0.654523 0.104567 F\n0.449444 0.549956 0.154524 F\n0.205080 0.604568 0.154524 F\n0.100512 0.050556 0.205080 F\n0.604568 0.154524 0.205080 F\n0.449444 0.399488 0.294920 F\n0.345476 0.895432 0.294920 F\n0.895432 0.294920 0.345476 F\n0.950044 0.050556 0.345477 F\n0.049956 0.600512 0.395432 F\n0.845477 0.794921 0.395433 F\n0.604568 0.950044 0.399488 F\n0.294920 0.449444 0.399488 F\n0.549956 0.154524 0.449444 F\n0.399488 0.294920 0.449444 F\n0.845476 0.550556 0.450044 F\n0.104567 0.899488 0.450044 F\n0.895433 0.100512 0.549956 F\n0.154524 0.449444 0.549956 F\n0.450044 0.845476 0.550556 F\n0.600513 0.705080 0.550557 F\n0.395432 0.049956 0.600512 F\n0.705080 0.550557 0.600513 F\n0.154524 0.205080 0.604568 F\n0.950044 0.399488 0.604568 F\n0.104567 0.705079 0.654523 F\n0.049956 0.949444 0.654524 F\n0.654523 0.104567 0.705079 F\n0.550557 0.600513 0.705080 F\n0.395433 0.845477 0.794921 F\n0.899488 0.949444 0.794921 F\n0.550556 0.450044 0.845476 F\n0.794921 0.395433 0.845477 F\n0.294920 0.345476 0.895432 F\n0.100512 0.549956 0.895433 F\n0.450044 0.104567 0.899488 F\n0.949444 0.794921 0.899488 F\n0.654524 0.049956 0.949444 F\n0.794921 0.899488 0.949444 F\n0.399488 0.604568 0.950044 F\n0.050556 0.345477 0.950044 F\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\n0.750000 0.625000 0.875000 Na\n0.625000 0.250000 0.875000 Na\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.875000 0.125000 Tl\n0.875000 0.250000 0.125000 Tl\n0.625000 0.375000 0.250000 Tl\n0.125000 0.875000 0.250000 Tl\n0.625000 0.750000 0.375000 Tl\n0.250000 0.625000 0.375000 Tl\n0.375000 0.250000 0.625000 Tl\n0.750000 0.375000 0.625000 Tl\n0.375000 0.625000 0.750000 Tl\n0.875000 0.125000 0.750000 Tl\n0.250000 0.125000 0.875000 Tl\n0.125000 0.750000 0.875000 Tl\n",
"nsites": 80,
"nelements": 4,
"elements": [
"F",
"Na",
"Ni",
"Tl"
],
"chemical_system": "F-Na-Ni-Tl",
"density": 6.243273164591117,
"density_atomic": 0.07318413846537802,
"volume": 1093.133043273392,
"volume_molar": 8.228751319999423,
"formula_full": "Na12 Tl12 Ni8 F48",
"formula_reduced": "Na3Tl3Ni2F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.11359142310641,
"spacegroup": 230
},
{
"id": "oqmd-1350792",
"created_at": "2022-09-04T15:47:18.713376Z",
"updated_at": "2022-09-04T15:47:18.713399Z",
"structure_string": "Ti8 Tl12 Bi12 O48\n1.0\n-6.721807 6.721807 6.721807\n6.721807 -6.721807 6.721807\n6.721807 6.721807 -6.721807\nBi O Ti Tl\n12 48 8 12\ndirect\n0.750000 0.875000 0.125000 Bi\n0.875001 0.250000 0.125001 Bi\n0.625000 0.375000 0.250000 Bi\n0.125001 0.875001 0.250000 Bi\n0.625000 0.750000 0.375000 Bi\n0.250000 0.625000 0.375000 Bi\n0.375000 0.250000 0.625000 Bi\n0.750000 0.375000 0.625000 Bi\n0.875000 0.125000 0.750000 Bi\n0.375000 0.625000 0.750000 Bi\n0.125000 0.750000 0.875000 Bi\n0.250000 0.125001 0.875001 Bi\n0.336179 0.922353 0.025657 O\n0.189478 0.103304 0.025658 O\n0.974342 0.663820 0.077646 O\n0.603304 0.413825 0.077647 O\n0.689478 0.663820 0.086174 O\n0.896696 0.422354 0.086175 O\n0.577646 0.913826 0.103303 O\n0.025658 0.189478 0.103304 O\n0.474343 0.577647 0.163821 O\n0.189477 0.586174 0.163821 O\n0.586174 0.163821 0.189477 O\n0.103304 0.025658 0.189478 O\n0.474343 0.396697 0.310522 O\n0.336179 0.913826 0.310522 O\n0.913826 0.310522 0.336179 O\n0.922353 0.025657 0.336179 O\n0.586174 0.922354 0.396696 O\n0.310522 0.474343 0.396697 O\n0.077647 0.603304 0.413825 O\n0.836179 0.810522 0.413825 O\n0.836179 0.525657 0.422354 O\n0.086175 0.896696 0.422354 O\n0.577647 0.163821 0.474343 O\n0.396697 0.310522 0.474343 O\n0.422354 0.836179 0.525657 O\n0.603304 0.689478 0.525657 O\n0.913826 0.103303 0.577646 O\n0.163821 0.474343 0.577647 O\n0.163821 0.189477 0.586174 O\n0.922354 0.396696 0.586174 O\n0.413825 0.077647 0.603304 O\n0.689478 0.525657 0.603304 O\n0.086174 0.689478 0.663820 O\n0.077646 0.974342 0.663820 O\n0.663820 0.086174 0.689478 O\n0.525657 0.603304 0.689478 O\n0.413825 0.836179 0.810522 O\n0.896696 0.974343 0.810522 O\n0.525657 0.422354 0.836179 O\n0.810522 0.413825 0.836179 O\n0.974343 0.810522 0.896696 O\n0.422354 0.086175 0.896696 O\n0.310522 0.336179 0.913826 O\n0.103303 0.577646 0.913826 O\n0.025657 0.336179 0.922353 O\n0.396696 0.586174 0.922354 O\n0.663820 0.077646 0.974342 O\n0.810522 0.896696 0.974343 O\n0.000000 0.000000 0.000000 Ti\n0.499999 0.000000 0.000000 Ti\n0.000000 0.499999 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.499999 Ti\n0.499999 0.499999 0.499999 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.250000 0.375000 0.125000 Tl\n0.375000 0.750000 0.125000 Tl\n0.375000 0.125000 0.250000 Tl\n0.875000 0.625000 0.250000 Tl\n0.125000 0.250000 0.375000 Tl\n0.750000 0.125000 0.375000 Tl\n0.875001 0.750000 0.625000 Tl\n0.250000 0.875000 0.625000 Tl\n0.125000 0.375000 0.750000 Tl\n0.625000 0.875001 0.750000 Tl\n0.625000 0.250000 0.875000 Tl\n0.750000 0.625000 0.875001 Tl\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Bi",
"O",
"Ti",
"Tl"
],
"chemical_system": "Bi-O-Ti-Tl",
"density": 8.353386489158474,
"density_atomic": 0.06585244128607078,
"volume": 1214.8372700788807,
"volume_molar": 9.144901301136445,
"formula_full": "Ti8 Tl12 Bi12 O48",
"formula_reduced": "Ti2Tl3(BiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.56718461753088,
"spacegroup": 230
},
{
"id": "oqmd-1350548",
"created_at": "2022-09-04T15:47:18.807177Z",
"updated_at": "2022-09-04T15:47:18.807201Z",
"structure_string": "Nd12 Nb8 Re12 N48\n1.0\n-6.495641 6.495641 6.495641\n6.495641 -6.495641 6.495641\n6.495641 6.495641 -6.495641\nN Nb Nd Re\n48 8 12 12\ndirect\n0.313314 0.899536 0.014878 N\n0.201564 0.115341 0.014878 N\n0.884659 0.399536 0.086222 N\n0.701564 0.686686 0.086222 N\n0.615341 0.413777 0.100464 N\n0.985122 0.686686 0.100464 N\n0.014878 0.201564 0.115341 N\n0.600463 0.913777 0.115341 N\n0.201564 0.586222 0.186686 N\n0.485122 0.600463 0.186686 N\n0.586222 0.186686 0.201564 N\n0.115341 0.014878 0.201564 N\n0.485122 0.384659 0.298436 N\n0.313314 0.913777 0.298436 N\n0.899536 0.014878 0.313314 N\n0.913777 0.298436 0.313314 N\n0.298436 0.485122 0.384659 N\n0.586222 0.899536 0.384659 N\n0.086222 0.884659 0.399536 N\n0.813314 0.514878 0.399536 N\n0.100464 0.615341 0.413777 N\n0.813314 0.798436 0.413777 N\n0.384659 0.298436 0.485122 N\n0.600463 0.186686 0.485122 N\n0.615341 0.701564 0.514878 N\n0.399536 0.813314 0.514878 N\n0.186686 0.201564 0.586222 N\n0.899536 0.384659 0.586222 N\n0.913777 0.115341 0.600463 N\n0.186686 0.485122 0.600463 N\n0.701564 0.514878 0.615341 N\n0.413777 0.100464 0.615341 N\n0.086222 0.701564 0.686686 N\n0.100464 0.985122 0.686686 N\n0.686686 0.086222 0.701564 N\n0.514878 0.615341 0.701564 N\n0.413777 0.813314 0.798436 N\n0.884659 0.985122 0.798436 N\n0.514878 0.399536 0.813314 N\n0.798436 0.413777 0.813314 N\n0.399536 0.086222 0.884659 N\n0.985122 0.798436 0.884659 N\n0.014878 0.313314 0.899536 N\n0.384659 0.586222 0.899536 N\n0.298436 0.313314 0.913777 N\n0.115341 0.600463 0.913777 N\n0.686686 0.100464 0.985122 N\n0.798436 0.884659 0.985122 N\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\n0.250000 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\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.875000 0.750000 0.625000 Nd\n0.250000 0.875000 0.625000 Nd\n0.125000 0.375000 0.750000 Nd\n0.625000 0.875000 0.750000 Nd\n0.625000 0.250000 0.875000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.875000 0.125000 Re\n0.875000 0.250000 0.125000 Re\n0.625000 0.375000 0.250000 Re\n0.125000 0.875000 0.250000 Re\n0.250000 0.625000 0.375000 Re\n0.625000 0.750000 0.375000 Re\n0.375000 0.250000 0.625000 Re\n0.750000 0.375000 0.625000 Re\n0.875000 0.125000 0.750000 Re\n0.375000 0.625000 0.750000 Re\n0.250000 0.125000 0.875000 Re\n0.125000 0.750000 0.875000 Re\n",
"nsites": 80,
"nelements": 4,
"elements": [
"N",
"Nb",
"Nd",
"Re"
],
"chemical_system": "N-Nb-Nd-Re",
"density": 8.150474224566915,
"density_atomic": 0.07297329431208173,
"volume": 1096.2914687374187,
"volume_molar": 8.252526923404844,
"formula_full": "Nd12 Nb8 Re12 N48",
"formula_reduced": "Nd3Nb2(ReN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.833049776331103,
"spacegroup": 230
},
{
"id": "oqmd-1350756",
"created_at": "2022-09-04T15:46:58.051405Z",
"updated_at": "2022-09-04T15:46:58.051425Z",
"structure_string": "Eu12 Nb12 Mo8 N48\n1.0\n-6.498561 6.498561 6.498561\n6.498561 -6.498561 6.498561\n6.498561 6.498561 -6.498561\nEu Mo N Nb\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Eu\n0.375000 0.750000 0.125000 Eu\n0.375000 0.125000 0.250000 Eu\n0.875000 0.625000 0.250000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.875000 0.750000 0.625000 Eu\n0.250000 0.875000 0.625000 Eu\n0.125000 0.375000 0.750000 Eu\n0.625000 0.875000 0.750000 Eu\n0.750000 0.625000 0.875000 Eu\n0.625000 0.250000 0.875000 Eu\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\n0.323392 0.906995 0.017333 N\n0.193941 0.110338 0.017333 N\n0.693941 0.676607 0.083603 N\n0.889662 0.406995 0.083603 N\n0.982667 0.676607 0.093004 N\n0.610337 0.416397 0.093004 N\n0.017333 0.193941 0.110338 N\n0.593004 0.916397 0.110338 N\n0.482667 0.593004 0.176608 N\n0.193941 0.583603 0.176608 N\n0.110338 0.017333 0.193941 N\n0.583603 0.176608 0.193941 N\n0.482667 0.389662 0.306059 N\n0.323392 0.916397 0.306059 N\n0.906995 0.017333 0.323392 N\n0.916397 0.306059 0.323392 N\n0.583603 0.906995 0.389662 N\n0.306059 0.482667 0.389662 N\n0.823392 0.517333 0.406995 N\n0.083603 0.889662 0.406995 N\n0.093004 0.610337 0.416397 N\n0.823392 0.806059 0.416397 N\n0.593004 0.176608 0.482667 N\n0.389662 0.306059 0.482667 N\n0.610337 0.693941 0.517333 N\n0.406995 0.823392 0.517333 N\n0.906995 0.389662 0.583603 N\n0.176608 0.193941 0.583603 N\n0.916397 0.110338 0.593004 N\n0.176608 0.482667 0.593004 N\n0.416397 0.093004 0.610337 N\n0.693941 0.517333 0.610337 N\n0.083603 0.693941 0.676607 N\n0.093004 0.982667 0.676607 N\n0.676607 0.083603 0.693941 N\n0.517333 0.610337 0.693941 N\n0.416397 0.823392 0.806059 N\n0.889662 0.982667 0.806059 N\n0.517333 0.406995 0.823392 N\n0.806059 0.416397 0.823392 N\n0.406995 0.083603 0.889662 N\n0.982667 0.806059 0.889662 N\n0.389662 0.583603 0.906995 N\n0.017333 0.323392 0.906995 N\n0.306059 0.323392 0.916397 N\n0.110338 0.593004 0.916397 N\n0.676607 0.093004 0.982667 N\n0.806059 0.889662 0.982667 N\n0.875000 0.250000 0.125000 Nb\n0.750000 0.875000 0.125000 Nb\n0.625000 0.375000 0.250000 Nb\n0.125000 0.875000 0.250000 Nb\n0.250000 0.625000 0.375000 Nb\n0.625000 0.750000 0.375000 Nb\n0.375000 0.250000 0.625000 Nb\n0.750000 0.375000 0.625000 Nb\n0.875000 0.125000 0.750000 Nb\n0.375000 0.625000 0.750000 Nb\n0.250000 0.125000 0.875000 Nb\n0.125000 0.750000 0.875000 Nb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Mo",
"N",
"Nb"
],
"chemical_system": "Eu-Mo-N-Nb",
"density": 6.622800145647639,
"density_atomic": 0.07287497118045194,
"volume": 1097.7705885043188,
"volume_molar": 8.263661257701306,
"formula_full": "Eu12 Nb12 Mo8 N48",
"formula_reduced": "Eu3Nb3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.649009996581103,
"spacegroup": 230
},
{
"id": "oqmd-3214",
"created_at": "2022-09-04T15:10:16.090460Z",
"updated_at": "2022-09-04T15:10:16.090487Z",
"structure_string": "S80\n1.0\n18.960714 0.000000 0.000000\n0.000000 13.421904 0.000000\n0.000000 0.000000 8.674532\nS\n80\ndirect\n0.318796 0.193977 0.018364 S\n0.181204 0.693977 0.018364 S\n0.071790 0.106197 0.050474 S\n0.428210 0.606196 0.050474 S\n0.239249 0.411927 0.082440 S\n0.260751 0.911927 0.082440 S\n0.236248 0.261685 0.132714 S\n0.263752 0.761686 0.132714 S\n0.406923 0.208987 0.155827 S\n0.093077 0.708987 0.155827 S\n0.407202 0.471896 0.157155 S\n0.092797 0.971896 0.157155 S\n0.596544 0.098670 0.177666 S\n0.903456 0.598671 0.177666 S\n0.053347 0.474519 0.220928 S\n0.446653 0.974519 0.220928 S\n0.053040 0.207947 0.224042 S\n0.446960 0.707947 0.224042 S\n0.305128 0.477893 0.242008 S\n0.194872 0.977893 0.242008 S\n0.694873 0.477893 0.257992 S\n0.805127 0.977893 0.257992 S\n0.946961 0.207947 0.275958 S\n0.553039 0.707947 0.275958 S\n0.946653 0.474519 0.279072 S\n0.553347 0.974519 0.279072 S\n0.403456 0.098670 0.322334 S\n0.096544 0.598671 0.322334 S\n0.592797 0.471896 0.342844 S\n0.907203 0.971896 0.342844 S\n0.593077 0.208987 0.344172 S\n0.906923 0.708987 0.344172 S\n0.763751 0.261685 0.367287 S\n0.736249 0.761686 0.367287 S\n0.760751 0.411927 0.417559 S\n0.739249 0.911927 0.417559 S\n0.928210 0.106197 0.449526 S\n0.571790 0.606196 0.449526 S\n0.681204 0.193977 0.481636 S\n0.818796 0.693977 0.481636 S\n0.181204 0.306023 0.518363 S\n0.318796 0.806023 0.518363 S\n0.428210 0.393803 0.550475 S\n0.071790 0.893803 0.550475 S\n0.260751 0.088073 0.582441 S\n0.239249 0.588074 0.582441 S\n0.263752 0.238315 0.632713 S\n0.236248 0.738315 0.632713 S\n0.093077 0.291012 0.655828 S\n0.406923 0.791012 0.655828 S\n0.092797 0.028104 0.657156 S\n0.407202 0.528105 0.657156 S\n0.903456 0.401330 0.677665 S\n0.596544 0.901330 0.677665 S\n0.446653 0.025481 0.720929 S\n0.053347 0.525481 0.720929 S\n0.446960 0.292053 0.724043 S\n0.053040 0.792054 0.724043 S\n0.194872 0.022106 0.742009 S\n0.305128 0.522106 0.742009 S\n0.805127 0.022106 0.757991 S\n0.694873 0.522106 0.757991 S\n0.553039 0.292053 0.775958 S\n0.946961 0.792054 0.775958 S\n0.553347 0.025481 0.779071 S\n0.946653 0.525481 0.779071 S\n0.096544 0.401330 0.822335 S\n0.403456 0.901330 0.822335 S\n0.907203 0.028104 0.842844 S\n0.592797 0.528105 0.842844 S\n0.906923 0.291012 0.844172 S\n0.593077 0.791012 0.844172 S\n0.736249 0.238315 0.867287 S\n0.763751 0.738315 0.867287 S\n0.739249 0.088073 0.917560 S\n0.760751 0.588074 0.917560 S\n0.571790 0.393803 0.949526 S\n0.928210 0.893803 0.949526 S\n0.818796 0.306023 0.981636 S\n0.681204 0.806023 0.981636 S\n",
"nsites": 80,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.9295474353653566,
"density_atomic": 0.036238909287019505,
"volume": 2207.5719599169993,
"volume_molar": 16.61788635056156,
"formula_full": "S80",
"formula_reduced": "S",
"formula_anonymous": "A",
"formation_energy": 0.0161511191249994,
"spacegroup": 60
},
{
"id": "oqmd-1350735",
"created_at": "2022-09-04T15:47:18.959648Z",
"updated_at": "2022-09-04T15:47:18.959675Z",
"structure_string": "La12 Re8 W12 N48\n1.0\n-6.514438 6.514438 6.514438\n6.514438 -6.514438 6.514438\n6.514438 6.514438 -6.514438\nLa N Re W\n12 48 8 12\ndirect\n0.250000 0.375000 0.125000 La\n0.375000 0.750000 0.125000 La\n0.375000 0.125000 0.250000 La\n0.875000 0.625000 0.250000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.875000 0.750000 0.625000 La\n0.250000 0.875000 0.625000 La\n0.125000 0.375000 0.750000 La\n0.625000 0.875000 0.750000 La\n0.750000 0.625000 0.875000 La\n0.625000 0.250000 0.875000 La\n0.190045 0.112308 0.009551 N\n0.319506 0.897243 0.009551 N\n0.887692 0.397243 0.077737 N\n0.690045 0.680494 0.077737 N\n0.612308 0.422264 0.102757 N\n0.990449 0.680494 0.102757 N\n0.009551 0.190045 0.112308 N\n0.602757 0.922264 0.112308 N\n0.490449 0.602757 0.180494 N\n0.190045 0.577737 0.180494 N\n0.112308 0.009551 0.190045 N\n0.577737 0.180494 0.190045 N\n0.490449 0.387692 0.309955 N\n0.319506 0.922264 0.309955 N\n0.897243 0.009551 0.319506 N\n0.922264 0.309955 0.319506 N\n0.309955 0.490449 0.387692 N\n0.577737 0.897243 0.387692 N\n0.077737 0.887692 0.397243 N\n0.819507 0.509551 0.397243 N\n0.102757 0.612308 0.422264 N\n0.819507 0.809955 0.422264 N\n0.602757 0.180494 0.490449 N\n0.387692 0.309955 0.490449 N\n0.612308 0.690045 0.509551 N\n0.397243 0.819507 0.509551 N\n0.180494 0.190045 0.577737 N\n0.897243 0.387692 0.577737 N\n0.922264 0.112308 0.602757 N\n0.180494 0.490449 0.602757 N\n0.422264 0.102757 0.612308 N\n0.690045 0.509551 0.612308 N\n0.102757 0.990449 0.680494 N\n0.077737 0.690045 0.680494 N\n0.509551 0.612308 0.690045 N\n0.680494 0.077737 0.690045 N\n0.887692 0.990449 0.809955 N\n0.422264 0.819507 0.809955 N\n0.509551 0.397243 0.819507 N\n0.809955 0.422264 0.819507 N\n0.397243 0.077737 0.887692 N\n0.990449 0.809955 0.887692 N\n0.009551 0.319506 0.897243 N\n0.387692 0.577737 0.897243 N\n0.112308 0.602757 0.922264 N\n0.309955 0.319506 0.922264 N\n0.680494 0.102757 0.990449 N\n0.809955 0.887692 0.990449 N\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n0.750000 0.875000 0.125000 W\n0.875000 0.250000 0.125000 W\n0.625000 0.375000 0.250000 W\n0.125000 0.875000 0.250000 W\n0.625000 0.750000 0.375000 W\n0.250000 0.625000 0.375000 W\n0.750000 0.375000 0.625000 W\n0.375000 0.250000 0.625000 W\n0.375000 0.625000 0.750000 W\n0.875000 0.125000 0.750000 W\n0.250000 0.125000 0.875000 W\n0.125000 0.750000 0.875000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"N",
"Re",
"W"
],
"chemical_system": "La-N-Re-W",
"density": 9.062123809161955,
"density_atomic": 0.07234343571492395,
"volume": 1105.836337594574,
"volume_molar": 8.324377603146756,
"formula_full": "La12 Re8 W12 N48",
"formula_reduced": "La3Re2(WN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.799611513581104,
"spacegroup": 230
},
{
"id": "oqmd-1350802",
"created_at": "2022-09-04T15:46:57.688373Z",
"updated_at": "2022-09-04T15:46:57.688401Z",
"structure_string": "Yb12 Ti8 Sn12 O48\n1.0\n-6.369038 6.369038 6.369038\n6.369038 -6.369038 6.369038\n6.369038 6.369038 -6.369038\nO Sn Ti Yb\n48 12 8 12\ndirect\n0.332018 0.913130 0.032747 O\n0.200729 0.119617 0.032747 O\n0.880383 0.413130 0.081112 O\n0.700729 0.667982 0.081112 O\n0.619617 0.418888 0.086870 O\n0.967254 0.667982 0.086870 O\n0.032747 0.200729 0.119617 O\n0.586870 0.918888 0.119617 O\n0.200729 0.581112 0.167982 O\n0.467253 0.586870 0.167982 O\n0.119617 0.032747 0.200729 O\n0.581112 0.167982 0.200729 O\n0.332018 0.918888 0.299271 O\n0.467253 0.380383 0.299271 O\n0.913130 0.032747 0.332018 O\n0.918888 0.299271 0.332018 O\n0.299271 0.467253 0.380383 O\n0.581112 0.913130 0.380383 O\n0.832018 0.532747 0.413130 O\n0.081112 0.880383 0.413130 O\n0.086870 0.619617 0.418888 O\n0.832018 0.799271 0.418888 O\n0.586870 0.167982 0.467253 O\n0.380383 0.299271 0.467253 O\n0.619617 0.700729 0.532747 O\n0.413130 0.832018 0.532747 O\n0.167982 0.200729 0.581112 O\n0.913130 0.380383 0.581112 O\n0.167982 0.467253 0.586870 O\n0.918888 0.119617 0.586870 O\n0.418888 0.086870 0.619617 O\n0.700729 0.532747 0.619617 O\n0.086870 0.967254 0.667982 O\n0.081112 0.700729 0.667982 O\n0.667982 0.081112 0.700729 O\n0.532747 0.619617 0.700729 O\n0.880383 0.967254 0.799271 O\n0.418888 0.832018 0.799271 O\n0.532747 0.413130 0.832018 O\n0.799271 0.418888 0.832018 O\n0.413130 0.081112 0.880383 O\n0.967254 0.799271 0.880383 O\n0.032747 0.332018 0.913130 O\n0.380383 0.581112 0.913130 O\n0.299271 0.332018 0.918888 O\n0.119617 0.586870 0.918888 O\n0.799271 0.880383 0.967254 O\n0.667982 0.086870 0.967254 O\n0.750000 0.875000 0.125000 Sn\n0.875000 0.250000 0.125000 Sn\n0.625000 0.375000 0.250000 Sn\n0.125000 0.875000 0.250000 Sn\n0.250000 0.625000 0.375000 Sn\n0.625000 0.750000 0.375000 Sn\n0.750000 0.375000 0.625000 Sn\n0.375000 0.250000 0.625000 Sn\n0.875000 0.125000 0.750000 Sn\n0.375000 0.625000 0.750000 Sn\n0.250000 0.125000 0.875000 Sn\n0.125000 0.750000 0.875000 Sn\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\n0.250000 0.375000 0.125000 Yb\n0.375000 0.750000 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": 4,
"elements": [
"O",
"Sn",
"Ti",
"Yb"
],
"chemical_system": "O-Sn-Ti-Yb",
"density": 7.474783675792778,
"density_atomic": 0.07741203343304916,
"volume": 1033.431063003778,
"volume_molar": 7.779334158956474,
"formula_full": "Yb12 Ti8 Sn12 O48",
"formula_reduced": "Yb3Ti2(SnO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.70375417768356,
"spacegroup": 230
},
{
"id": "oqmd-38948",
"created_at": "2022-09-04T15:52:13.970429Z",
"updated_at": "2022-09-04T15:52:13.970461Z",
"structure_string": "Lu12 Al20 O48\n1.0\n-5.929616 5.929616 5.929616\n5.929616 -5.929616 5.929616\n5.929616 5.929616 -5.929616\nAl Lu O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.750000 0.875000 0.125000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.625000 0.375000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.375000 0.625000 Al\n0.375000 0.250000 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\n0.250000 0.375000 0.125000 Lu\n0.375000 0.750000 0.125000 Lu\n0.375000 0.125000 0.250000 Lu\n0.875000 0.625000 0.250000 Lu\n0.125000 0.250000 0.375000 Lu\n0.750000 0.125000 0.375000 Lu\n0.250000 0.875000 0.625000 Lu\n0.875000 0.750000 0.625000 Lu\n0.125000 0.375000 0.750000 Lu\n0.625000 0.875000 0.750000 Lu\n0.625000 0.250000 0.875000 Lu\n0.750000 0.625000 0.875000 Lu\n0.321158 0.903964 0.024554 O\n0.203396 0.120589 0.024554 O\n0.703396 0.678842 0.082806 O\n0.879411 0.403964 0.082806 O\n0.620589 0.417194 0.096036 O\n0.975446 0.678842 0.096036 O\n0.024554 0.203396 0.120589 O\n0.596036 0.917194 0.120589 O\n0.475446 0.596036 0.178842 O\n0.203396 0.582806 0.178842 O\n0.120589 0.024554 0.203396 O\n0.582806 0.178842 0.203396 O\n0.475446 0.379411 0.296604 O\n0.321158 0.917194 0.296604 O\n0.903964 0.024554 0.321158 O\n0.917194 0.296604 0.321158 O\n0.296604 0.475446 0.379411 O\n0.582806 0.903964 0.379411 O\n0.082806 0.879411 0.403964 O\n0.821158 0.524554 0.403964 O\n0.821158 0.796604 0.417194 O\n0.096036 0.620589 0.417194 O\n0.596036 0.178842 0.475446 O\n0.379411 0.296604 0.475446 O\n0.620589 0.703396 0.524554 O\n0.403964 0.821158 0.524554 O\n0.903964 0.379411 0.582806 O\n0.178842 0.203396 0.582806 O\n0.917194 0.120589 0.596036 O\n0.178842 0.475446 0.596036 O\n0.417194 0.096036 0.620589 O\n0.703396 0.524554 0.620589 O\n0.082806 0.703396 0.678842 O\n0.096036 0.975446 0.678842 O\n0.678842 0.082806 0.703396 O\n0.524554 0.620589 0.703396 O\n0.417194 0.821158 0.796604 O\n0.879411 0.975446 0.796604 O\n0.796604 0.417194 0.821158 O\n0.524554 0.403964 0.821158 O\n0.403964 0.082806 0.879411 O\n0.975446 0.796604 0.879411 O\n0.024554 0.321158 0.903964 O\n0.379411 0.582806 0.903964 O\n0.120589 0.596036 0.917194 O\n0.296604 0.321158 0.917194 O\n0.678842 0.096036 0.975446 O\n0.796604 0.879411 0.975446 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Al",
"Lu",
"O"
],
"chemical_system": "Al-Lu-O",
"density": 6.7843428315067325,
"density_atomic": 0.09592908170577616,
"volume": 833.9493986335426,
"volume_molar": 6.277700831610682,
"formula_full": "Lu12 Al20 O48",
"formula_reduced": "Lu3Al5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -3.562633501527252,
"spacegroup": 230
},
{
"id": "oqmd-36734",
"created_at": "2022-09-04T15:52:14.374335Z",
"updated_at": "2022-09-04T15:52:14.374356Z",
"structure_string": "Gd12 Fe20 O48\n1.0\n-6.225233 6.225233 6.225233\n6.225233 -6.225233 6.225233\n6.225233 6.225233 -6.225233\nFe Gd O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.875000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.125000 0.875000 0.250000 Fe\n0.250000 0.625000 0.375000 Fe\n0.625000 0.750000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.375000 0.250000 0.625000 Fe\n0.750000 0.375000 0.625000 Fe\n0.875000 0.125000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.250000 0.375000 0.125000 Gd\n0.375000 0.750000 0.125000 Gd\n0.375000 0.125000 0.250000 Gd\n0.875000 0.625000 0.250000 Gd\n0.750000 0.125000 0.375000 Gd\n0.125000 0.250000 0.375000 Gd\n0.875000 0.750000 0.625000 Gd\n0.250000 0.875000 0.625000 Gd\n0.125000 0.375000 0.750000 Gd\n0.625000 0.875000 0.750000 Gd\n0.625000 0.250000 0.875000 Gd\n0.750000 0.625000 0.875000 Gd\n0.208030 0.123362 0.030460 O\n0.322430 0.907098 0.030460 O\n0.876638 0.407098 0.084668 O\n0.708030 0.677570 0.084668 O\n0.623362 0.415332 0.092902 O\n0.969540 0.677570 0.092902 O\n0.030460 0.208030 0.123362 O\n0.592902 0.915332 0.123362 O\n0.208030 0.584668 0.177570 O\n0.469540 0.592902 0.177570 O\n0.123362 0.030460 0.208030 O\n0.584668 0.177570 0.208030 O\n0.469540 0.376638 0.291970 O\n0.322430 0.915332 0.291970 O\n0.907098 0.030460 0.322430 O\n0.915332 0.291970 0.322430 O\n0.291970 0.469540 0.376638 O\n0.584668 0.907098 0.376638 O\n0.822430 0.530460 0.407098 O\n0.084668 0.876638 0.407098 O\n0.092902 0.623362 0.415332 O\n0.822430 0.791970 0.415332 O\n0.592902 0.177570 0.469540 O\n0.376638 0.291970 0.469540 O\n0.623362 0.708030 0.530460 O\n0.407098 0.822430 0.530460 O\n0.177570 0.208030 0.584668 O\n0.907098 0.376638 0.584668 O\n0.915332 0.123362 0.592902 O\n0.177570 0.469540 0.592902 O\n0.415332 0.092902 0.623362 O\n0.708030 0.530460 0.623362 O\n0.092902 0.969540 0.677570 O\n0.084668 0.708030 0.677570 O\n0.677570 0.084668 0.708030 O\n0.530460 0.623362 0.708030 O\n0.415332 0.822430 0.791970 O\n0.876638 0.969540 0.791970 O\n0.530460 0.407098 0.822430 O\n0.791970 0.415332 0.822430 O\n0.969540 0.791970 0.876638 O\n0.407098 0.084668 0.876638 O\n0.030460 0.322430 0.907098 O\n0.376638 0.584668 0.907098 O\n0.291970 0.322430 0.915332 O\n0.123362 0.592902 0.915332 O\n0.677570 0.092902 0.969540 O\n0.791970 0.876638 0.969540 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"Gd",
"O"
],
"chemical_system": "Fe-Gd-O",
"density": 6.490514544048188,
"density_atomic": 0.0829016477605979,
"volume": 964.9989133029391,
"volume_molar": 7.264199111446669,
"formula_full": "Gd12 Fe20 O48",
"formula_reduced": "Gd3Fe5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -2.504127504630813,
"spacegroup": 230
},
{
"id": "oqmd-11306",
"created_at": "2022-09-04T15:52:14.467631Z",
"updated_at": "2022-09-04T15:52:14.467659Z",
"structure_string": "Na12 Li12 V8 F48\n1.0\n-5.979353 5.979353 5.979353\n5.979353 -5.979353 5.979353\n5.979353 5.979353 -5.979353\nF Li Na V\n48 12 12 8\ndirect\n0.204847 0.116227 0.025705 F\n0.320858 0.909478 0.025705 F\n0.883773 0.409478 0.088620 F\n0.704847 0.679142 0.088620 F\n0.616227 0.411380 0.090522 F\n0.974295 0.679142 0.090522 F\n0.025705 0.204847 0.116227 F\n0.590522 0.911380 0.116227 F\n0.204847 0.588620 0.179142 F\n0.474295 0.590522 0.179142 F\n0.116227 0.025705 0.204847 F\n0.588620 0.179142 0.204847 F\n0.474295 0.383773 0.295153 F\n0.320858 0.911380 0.295153 F\n0.909478 0.025705 0.320858 F\n0.911380 0.295153 0.320858 F\n0.295153 0.474295 0.383773 F\n0.588620 0.909478 0.383773 F\n0.820858 0.525705 0.409478 F\n0.088620 0.883773 0.409478 F\n0.090522 0.616227 0.411380 F\n0.820858 0.795153 0.411380 F\n0.590522 0.179142 0.474295 F\n0.383773 0.295153 0.474295 F\n0.616227 0.704847 0.525705 F\n0.409478 0.820858 0.525705 F\n0.179142 0.204847 0.588620 F\n0.909478 0.383773 0.588620 F\n0.911380 0.116227 0.590522 F\n0.179142 0.474295 0.590522 F\n0.411380 0.090522 0.616227 F\n0.704847 0.525705 0.616227 F\n0.088620 0.704847 0.679142 F\n0.090522 0.974295 0.679142 F\n0.679142 0.088620 0.704847 F\n0.525705 0.616227 0.704847 F\n0.411380 0.820858 0.795153 F\n0.883773 0.974295 0.795153 F\n0.525705 0.409478 0.820858 F\n0.795153 0.411380 0.820858 F\n0.409478 0.088620 0.883773 F\n0.974295 0.795153 0.883773 F\n0.025705 0.320858 0.909478 F\n0.383773 0.588620 0.909478 F\n0.295153 0.320858 0.911380 F\n0.116227 0.590522 0.911380 F\n0.679142 0.090522 0.974295 F\n0.795153 0.883773 0.974295 F\n0.875000 0.250000 0.125000 Li\n0.750000 0.875000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\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\n0.000000 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": [
"F",
"Li",
"Na",
"V"
],
"chemical_system": "F-Li-Na-V",
"density": 3.2597185611347737,
"density_atomic": 0.0935550888307283,
"volume": 855.1111542926983,
"volume_molar": 6.436999670745885,
"formula_full": "Na12 Li12 V8 F48",
"formula_reduced": "Na3Li3V2F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.11537451523141,
"spacegroup": 230
},
{
"id": "oqmd-15355",
"created_at": "2022-09-04T15:52:17.047031Z",
"updated_at": "2022-09-04T15:52:17.047058Z",
"structure_string": "Li8 Zn8 P8 H16 O40\n1.0\n16.338516 0.000000 0.000000\n0.000000 4.941511 0.000000\n0.000000 0.000000 9.906892\nH Li O P Zn\n16 8 40 8 8\ndirect\n0.877153 0.415733 0.003045 H\n0.377153 0.584267 0.003045 H\n0.376060 0.138286 0.053349 H\n0.876060 0.861714 0.053349 H\n0.812179 0.362424 0.115286 H\n0.312179 0.637576 0.115286 H\n0.056475 0.146615 0.445527 H\n0.556475 0.853385 0.445527 H\n0.622847 0.415733 0.503045 H\n0.122847 0.584267 0.503045 H\n0.123940 0.138286 0.553349 H\n0.623940 0.861714 0.553349 H\n0.687821 0.362424 0.615286 H\n0.187821 0.637576 0.615286 H\n0.443525 0.146615 0.945527 H\n0.943525 0.853385 0.945527 H\n0.993482 0.031503 0.170636 Li\n0.493482 0.968497 0.170636 Li\n0.244664 0.408116 0.401472 Li\n0.744664 0.591884 0.401472 Li\n0.506518 0.031503 0.670636 Li\n0.006518 0.968497 0.670636 Li\n0.255336 0.408116 0.901472 Li\n0.755336 0.591884 0.901472 Li\n0.422537 0.031579 0.019051 O\n0.922537 0.968421 0.019051 O\n0.828424 0.496233 0.045446 O\n0.328424 0.503767 0.045446 O\n0.042671 0.368551 0.114505 O\n0.542671 0.631449 0.114505 O\n0.594997 0.172846 0.192182 O\n0.094997 0.827154 0.192182 O\n0.797875 0.081012 0.210475 O\n0.297875 0.918988 0.210475 O\n0.179984 0.404032 0.234610 O\n0.679984 0.595968 0.234610 O\n0.428830 0.025516 0.334260 O\n0.928830 0.974484 0.334260 O\n0.048005 0.470660 0.359635 O\n0.548005 0.529340 0.359635 O\n0.847035 0.396680 0.389530 O\n0.347035 0.603320 0.389530 O\n0.291629 0.065093 0.453881 O\n0.791629 0.934907 0.453881 O\n0.077463 0.031579 0.519051 O\n0.577463 0.968421 0.519051 O\n0.671576 0.496233 0.545446 O\n0.171576 0.503767 0.545446 O\n0.457329 0.368551 0.614505 O\n0.957329 0.631449 0.614505 O\n0.905003 0.172846 0.692182 O\n0.405003 0.827154 0.692182 O\n0.702125 0.081012 0.710475 O\n0.202125 0.918988 0.710475 O\n0.320016 0.404032 0.734610 O\n0.820016 0.595968 0.734610 O\n0.071170 0.025516 0.834260 O\n0.571170 0.974484 0.834260 O\n0.451995 0.470660 0.859635 O\n0.951995 0.529340 0.859635 O\n0.652965 0.396680 0.889530 O\n0.152965 0.603320 0.889530 O\n0.208371 0.065093 0.953881 O\n0.708371 0.934907 0.953881 O\n0.592150 0.478817 0.223905 P\n0.092150 0.521183 0.223905 P\n0.841493 0.096149 0.348121 P\n0.341493 0.903851 0.348121 P\n0.907850 0.478817 0.723905 P\n0.407850 0.521183 0.723905 P\n0.658507 0.096149 0.848121 P\n0.158507 0.903851 0.848121 P\n0.192292 0.043189 0.150410 Zn\n0.692292 0.956811 0.150410 Zn\n0.444627 0.383397 0.418476 Zn\n0.944627 0.616603 0.418476 Zn\n0.307708 0.043189 0.650410 Zn\n0.807708 0.956811 0.650410 Zn\n0.055373 0.383397 0.918476 Zn\n0.555373 0.616603 0.918476 Zn\n",
"nsites": 80,
"nelements": 5,
"elements": [
"H",
"Li",
"O",
"P",
"Zn"
],
"chemical_system": "H-Li-O-P-Zn",
"density": 3.078155615649792,
"density_atomic": 0.10001846480542971,
"volume": 799.85230882745,
"volume_molar": 6.021028988712367,
"formula_full": "Li8 Zn8 P8 H16 O40",
"formula_reduced": "LiZnPH2O5",
"formula_anonymous": "ABCD2E5",
"formation_energy": -2.0312502441472056,
"spacegroup": 29
},
{
"id": "oqmd-94886",
"created_at": "2022-09-04T15:52:17.788814Z",
"updated_at": "2022-09-04T15:52:17.788843Z",
"structure_string": "Rb8 H24 C16 O32\n1.0\n7.308938 0.000000 0.000000\n0.000000 18.070364 0.000000\n0.000000 0.000000 7.390069\nC H O Rb\n16 24 32 8\ndirect\n0.135795 0.330201 0.126346 C\n0.364205 0.830201 0.126346 C\n0.963428 0.125710 0.186144 C\n0.536572 0.625710 0.186144 C\n0.463428 0.125710 0.313856 C\n0.036572 0.625710 0.313856 C\n0.635795 0.330201 0.373654 C\n0.864205 0.830201 0.373654 C\n0.135795 0.169799 0.626346 C\n0.364205 0.669799 0.626346 C\n0.963428 0.374290 0.686144 C\n0.536572 0.874290 0.686144 C\n0.463428 0.374290 0.813856 C\n0.036572 0.874290 0.813856 C\n0.635795 0.169799 0.873654 C\n0.864205 0.669799 0.873654 C\n0.025644 0.230219 0.072709 H\n0.474356 0.730219 0.072709 H\n0.245538 0.296440 0.189543 H\n0.254462 0.796440 0.189543 H\n0.350460 0.155818 0.245989 H\n0.149540 0.655818 0.245989 H\n0.850460 0.155818 0.254011 H\n0.649540 0.655818 0.254011 H\n0.745538 0.296440 0.310457 H\n0.754462 0.796440 0.310457 H\n0.525644 0.230219 0.427291 H\n0.974356 0.730219 0.427291 H\n0.025644 0.269781 0.572709 H\n0.474356 0.769781 0.572709 H\n0.245538 0.203560 0.689543 H\n0.254462 0.703560 0.689543 H\n0.350460 0.344182 0.745989 H\n0.149540 0.844182 0.745989 H\n0.850460 0.344182 0.754011 H\n0.649540 0.844182 0.754011 H\n0.745538 0.203560 0.810457 H\n0.754462 0.703560 0.810457 H\n0.525644 0.269781 0.927291 H\n0.974356 0.769781 0.927291 H\n0.996284 0.294010 0.063074 O\n0.503716 0.794010 0.063074 O\n0.066973 0.163732 0.079325 O\n0.433027 0.663732 0.079325 O\n0.150367 0.398693 0.119466 O\n0.349633 0.898693 0.119466 O\n0.985927 0.058178 0.216032 O\n0.514073 0.558178 0.216032 O\n0.485927 0.058178 0.283968 O\n0.014073 0.558178 0.283968 O\n0.650367 0.398693 0.380534 O\n0.849633 0.898693 0.380534 O\n0.566973 0.163732 0.420675 O\n0.933027 0.663732 0.420675 O\n0.496284 0.294010 0.436926 O\n0.003716 0.794010 0.436926 O\n0.996284 0.205990 0.563074 O\n0.503716 0.705990 0.563074 O\n0.066973 0.336268 0.579325 O\n0.433027 0.836268 0.579325 O\n0.150367 0.101307 0.619466 O\n0.349633 0.601307 0.619466 O\n0.985927 0.441822 0.716032 O\n0.514073 0.941822 0.716032 O\n0.485927 0.441822 0.783968 O\n0.014073 0.941822 0.783968 O\n0.650367 0.101307 0.880534 O\n0.849633 0.601307 0.880534 O\n0.566973 0.336268 0.920675 O\n0.933027 0.836268 0.920675 O\n0.496284 0.205990 0.936926 O\n0.003716 0.705990 0.936926 O\n0.783194 0.460891 0.058903 Rb\n0.716806 0.960891 0.058903 Rb\n0.283194 0.460891 0.441097 Rb\n0.216806 0.960891 0.441097 Rb\n0.783194 0.039109 0.558903 Rb\n0.716806 0.539109 0.558903 Rb\n0.283194 0.039109 0.941097 Rb\n0.216806 0.539109 0.941097 Rb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"C",
"H",
"O",
"Rb"
],
"chemical_system": "C-H-O-Rb",
"density": 2.402371974200858,
"density_atomic": 0.0819634659462206,
"volume": 976.0446203250006,
"volume_molar": 7.347347614547387,
"formula_full": "Rb8 H24 C16 O32",
"formula_reduced": "RbH3(CO2)2",
"formula_anonymous": "AB2C3D4",
"formation_energy": -1.273382833381755,
"spacegroup": 61
}
]
}