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-1350791",
"created_at": "2022-09-04T15:46:58.826687Z",
"updated_at": "2022-09-04T15:46:58.826697Z",
"structure_string": "Ho12 Sb12 As8 O48\n1.0\n-6.546760 6.546760 6.546760\n6.546760 -6.546760 6.546760\n6.546760 6.546760 -6.546760\nAs Ho O Sb\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.000000 As\n0.000000 0.500000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n0.500000 0.500000 0.500000 As\n0.250000 0.375000 0.125000 Ho\n0.375000 0.750000 0.125000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.625000 0.250000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.250000 0.375000 Ho\n0.875000 0.750000 0.625000 Ho\n0.250000 0.875000 0.625000 Ho\n0.125000 0.375000 0.750000 Ho\n0.625000 0.875000 0.750000 Ho\n0.750000 0.625000 0.875000 Ho\n0.625000 0.250000 0.875000 Ho\n0.331901 0.917268 0.049102 O\n0.217201 0.131834 0.049102 O\n0.631834 0.414633 0.082732 O\n0.950898 0.668099 0.082732 O\n0.717201 0.668099 0.085367 O\n0.868166 0.417268 0.085367 O\n0.049102 0.217201 0.131834 O\n0.582732 0.914633 0.131834 O\n0.450898 0.582732 0.168099 O\n0.217201 0.585367 0.168099 O\n0.131834 0.049102 0.217201 O\n0.585367 0.168099 0.217201 O\n0.450898 0.368166 0.282799 O\n0.331901 0.914633 0.282799 O\n0.917268 0.049102 0.331901 O\n0.914633 0.282799 0.331901 O\n0.585367 0.917268 0.368166 O\n0.282799 0.450898 0.368166 O\n0.082732 0.631834 0.414633 O\n0.831901 0.782799 0.414633 O\n0.831901 0.549102 0.417268 O\n0.085367 0.868166 0.417268 O\n0.582732 0.168099 0.450898 O\n0.368166 0.282799 0.450898 O\n0.631834 0.717201 0.549102 O\n0.417268 0.831901 0.549102 O\n0.914633 0.131834 0.582732 O\n0.168099 0.450898 0.582732 O\n0.168099 0.217201 0.585367 O\n0.917268 0.368166 0.585367 O\n0.414633 0.082732 0.631834 O\n0.717201 0.549102 0.631834 O\n0.082732 0.950898 0.668099 O\n0.085367 0.717201 0.668099 O\n0.549102 0.631834 0.717201 O\n0.668099 0.085367 0.717201 O\n0.868166 0.950898 0.782799 O\n0.414633 0.831901 0.782799 O\n0.549102 0.417268 0.831901 O\n0.782799 0.414633 0.831901 O\n0.950898 0.782799 0.868166 O\n0.417268 0.085367 0.868166 O\n0.282799 0.331901 0.914633 O\n0.131834 0.582732 0.914633 O\n0.049102 0.331901 0.917268 O\n0.368166 0.585367 0.917268 O\n0.668099 0.082732 0.950898 O\n0.782799 0.868166 0.950898 O\n0.875000 0.250000 0.125000 Sb\n0.750000 0.875000 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.125000 0.875000 0.250000 Sb\n0.250000 0.625000 0.375000 Sb\n0.625000 0.750000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.375000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.125000 0.750000 0.875000 Sb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"As",
"Ho",
"O",
"Sb"
],
"chemical_system": "As-Ho-O-Sb",
"density": 7.112801466581433,
"density_atomic": 0.07127721707259345,
"volume": 1122.378275775311,
"volume_molar": 8.448899953356277,
"formula_full": "Ho12 Sb12 As8 O48",
"formula_reduced": "Ho3Sb3(AsO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.03292919002725,
"spacegroup": 230
},
{
"id": "oqmd-1277438",
"created_at": "2022-09-04T15:42:06.786408Z",
"updated_at": "2022-09-04T15:42:06.786432Z",
"structure_string": "Mg12 Zn12 Te8 O48\n1.0\n-5.861280 5.861280 5.861280\n5.861280 -5.861280 5.861280\n5.861280 5.861280 -5.861280\nMg O Te Zn\n12 48 8 12\ndirect\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\n0.190500 0.116800 0.022100 O\n0.331600 0.905300 0.022100 O\n0.883200 0.405300 0.073700 O\n0.690500 0.668400 0.073700 O\n0.616800 0.426300 0.094700 O\n0.977900 0.668400 0.094700 O\n0.022100 0.190500 0.116800 O\n0.594700 0.926300 0.116800 O\n0.190500 0.573700 0.168400 O\n0.477900 0.594700 0.168400 O\n0.116800 0.022100 0.190500 O\n0.573700 0.168400 0.190500 O\n0.477900 0.383200 0.309500 O\n0.331600 0.926300 0.309500 O\n0.905300 0.022100 0.331600 O\n0.926300 0.309500 0.331600 O\n0.309500 0.477900 0.383200 O\n0.573700 0.905300 0.383200 O\n0.831600 0.522100 0.405300 O\n0.073700 0.883200 0.405300 O\n0.094700 0.616800 0.426300 O\n0.831600 0.809500 0.426300 O\n0.594700 0.168400 0.477900 O\n0.383200 0.309500 0.477900 O\n0.616800 0.690500 0.522100 O\n0.405300 0.831600 0.522100 O\n0.168400 0.190500 0.573700 O\n0.905300 0.383200 0.573700 O\n0.926300 0.116800 0.594700 O\n0.168400 0.477900 0.594700 O\n0.426300 0.094700 0.616800 O\n0.690500 0.522100 0.616800 O\n0.073700 0.690500 0.668400 O\n0.094700 0.977900 0.668400 O\n0.668400 0.073700 0.690500 O\n0.522100 0.616800 0.690500 O\n0.426300 0.831600 0.809500 O\n0.883200 0.977900 0.809500 O\n0.522100 0.405300 0.831600 O\n0.809500 0.426300 0.831600 O\n0.405300 0.073700 0.883200 O\n0.977900 0.809500 0.883200 O\n0.022100 0.331600 0.905300 O\n0.383200 0.573700 0.905300 O\n0.309500 0.331600 0.926300 O\n0.116800 0.594700 0.926300 O\n0.668400 0.094700 0.977900 O\n0.809500 0.883200 0.977900 O\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.875000 0.250000 0.125000 Zn\n0.750000 0.875000 0.125000 Zn\n0.625000 0.375000 0.250000 Zn\n0.125000 0.875000 0.250000 Zn\n0.250000 0.625000 0.375000 Zn\n0.625000 0.750000 0.375000 Zn\n0.375000 0.250000 0.625000 Zn\n0.750000 0.375000 0.625000 Zn\n0.875000 0.125000 0.750000 Zn\n0.375000 0.625000 0.750000 Zn\n0.250000 0.125000 0.875000 Zn\n0.125000 0.750000 0.875000 Zn\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"O",
"Te",
"Zn"
],
"chemical_system": "Mg-O-Te-Zn",
"density": 5.907282517105318,
"density_atomic": 0.09932363146224116,
"volume": 805.4477954766764,
"volume_molar": 6.063149998990296,
"formula_full": "Mg12 Zn12 Te8 O48",
"formula_reduced": "Mg3Zn3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.86512375323559,
"spacegroup": 230
},
{
"id": "oqmd-1350749",
"created_at": "2022-09-04T15:46:55.977789Z",
"updated_at": "2022-09-04T15:46:55.977807Z",
"structure_string": "Yb12 Sb12 Mo8 N48\n1.0\n-6.426487 6.426487 6.426487\n6.426487 -6.426487 6.426487\n6.426487 6.426487 -6.426487\nMo N Sb Yb\n8 48 12 12\ndirect\n0.000000 0.000000 0.000000 Mo\n0.499999 0.000000 0.000000 Mo\n0.000000 0.499999 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.499999 Mo\n0.499999 0.499999 0.499999 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.326819 0.916310 0.028469 N\n0.201650 0.112159 0.028470 N\n0.971530 0.673180 0.083689 N\n0.612159 0.410509 0.083690 N\n0.701649 0.673180 0.089491 N\n0.887841 0.416311 0.089491 N\n0.583689 0.910509 0.112158 N\n0.028470 0.201650 0.112159 N\n0.201649 0.589491 0.173180 N\n0.471531 0.583690 0.173180 N\n0.589491 0.173180 0.201649 N\n0.112159 0.028470 0.201650 N\n0.471531 0.387842 0.298350 N\n0.326819 0.910509 0.298350 N\n0.916310 0.028469 0.326819 N\n0.910509 0.298350 0.326819 N\n0.589491 0.916311 0.387841 N\n0.298350 0.471531 0.387842 N\n0.826820 0.798350 0.410509 N\n0.083690 0.612159 0.410509 N\n0.826820 0.528469 0.416311 N\n0.089491 0.887841 0.416311 N\n0.387842 0.298350 0.471531 N\n0.583690 0.173180 0.471531 N\n0.612159 0.701649 0.528469 N\n0.416311 0.826820 0.528469 N\n0.910509 0.112158 0.583689 N\n0.173180 0.471531 0.583690 N\n0.173180 0.201649 0.589491 N\n0.916311 0.387841 0.589491 N\n0.410509 0.083690 0.612159 N\n0.701649 0.528469 0.612159 N\n0.083689 0.971530 0.673180 N\n0.089491 0.701649 0.673180 N\n0.528469 0.612159 0.701649 N\n0.673180 0.089491 0.701649 N\n0.410509 0.826820 0.798350 N\n0.887841 0.971531 0.798351 N\n0.798350 0.410509 0.826820 N\n0.528469 0.416311 0.826820 N\n0.416311 0.089491 0.887841 N\n0.971531 0.798351 0.887841 N\n0.298350 0.326819 0.910509 N\n0.112158 0.583689 0.910509 N\n0.028469 0.326819 0.916310 N\n0.387841 0.589491 0.916311 N\n0.673180 0.083689 0.971530 N\n0.798351 0.887841 0.971531 N\n0.750000 0.875000 0.125000 Sb\n0.875001 0.250001 0.125001 Sb\n0.625000 0.375000 0.250000 Sb\n0.125001 0.875001 0.250001 Sb\n0.625000 0.750000 0.375000 Sb\n0.250000 0.625000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.375000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.250001 0.125001 0.875001 Sb\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\n0.125000 0.250000 0.375000 Yb\n0.750000 0.125000 0.375000 Yb\n0.875001 0.750000 0.625000 Yb\n0.250000 0.875000 0.625000 Yb\n0.125000 0.375000 0.750000 Yb\n0.625000 0.875001 0.750000 Yb\n0.625000 0.250000 0.875000 Yb\n0.750000 0.625000 0.875001 Yb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mo",
"N",
"Sb",
"Yb"
],
"chemical_system": "Mo-N-Sb-Yb",
"density": 7.785282555147755,
"density_atomic": 0.07535448318618043,
"volume": 1061.6488444667818,
"volume_molar": 7.991748473837886,
"formula_full": "Yb12 Sb12 Mo8 N48",
"formula_reduced": "Yb3Sb3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.0579024773311033,
"spacegroup": 230
},
{
"id": "oqmd-1282514",
"created_at": "2022-09-04T15:42:23.857130Z",
"updated_at": "2022-09-04T15:42:23.857168Z",
"structure_string": "Gd12 Ag12 Se8 O48\n1.0\n10.432473 0.000000 0.000000\n-3.477491 9.835830 0.000000\n-3.477491 -4.917915 8.518078\nAg Gd O Se\n12 12 48 8\ndirect\n0.750000 0.375001 0.125000 Ag\n0.875000 0.750000 0.125000 Ag\n0.125000 0.375000 0.250000 Ag\n0.625000 0.875000 0.250000 Ag\n0.250000 0.125000 0.375000 Ag\n0.625000 0.250000 0.375001 Ag\n0.375000 0.750000 0.625000 Ag\n0.750000 0.875001 0.625000 Ag\n0.375001 0.125000 0.750000 Ag\n0.875001 0.625000 0.750000 Ag\n0.250000 0.625000 0.875000 Ag\n0.125001 0.250001 0.875001 Ag\n0.375000 0.250000 0.125000 Gd\n0.250001 0.875001 0.125001 Gd\n0.375001 0.625000 0.250000 Gd\n0.875001 0.125001 0.250001 Gd\n0.750000 0.625000 0.375000 Gd\n0.125000 0.750000 0.375001 Gd\n0.875000 0.250000 0.625000 Gd\n0.250000 0.375001 0.625000 Gd\n0.625000 0.375000 0.750000 Gd\n0.125000 0.875000 0.750000 Gd\n0.750000 0.125000 0.875000 Gd\n0.625000 0.750000 0.875001 Gd\n0.188796 0.612735 0.020870 O\n0.332074 0.408136 0.020871 O\n0.688797 0.167927 0.076062 O\n0.887265 0.908136 0.076062 O\n0.979130 0.167927 0.091865 O\n0.612735 0.923939 0.091865 O\n0.591865 0.423939 0.112735 O\n0.020871 0.688797 0.112736 O\n0.188796 0.076062 0.167926 O\n0.479130 0.091865 0.167926 O\n0.112735 0.520870 0.188796 O\n0.576062 0.667926 0.188796 O\n0.479130 0.887265 0.311203 O\n0.332074 0.423939 0.311204 O\n0.908135 0.520870 0.332074 O\n0.923938 0.811204 0.332074 O\n0.576061 0.408136 0.387265 O\n0.311204 0.979130 0.387266 O\n0.832074 0.020870 0.408136 O\n0.076062 0.387265 0.408136 O\n0.091865 0.112735 0.423939 O\n0.832074 0.311203 0.423939 O\n0.591865 0.667926 0.479130 O\n0.387265 0.811204 0.479130 O\n0.408136 0.332074 0.520870 O\n0.612735 0.188796 0.520871 O\n0.167926 0.688796 0.576061 O\n0.908136 0.887265 0.576061 O\n0.923939 0.612735 0.591865 O\n0.167926 0.979129 0.591865 O\n0.688797 0.020871 0.612735 O\n0.423939 0.591865 0.612735 O\n0.076061 0.188796 0.667926 O\n0.091864 0.479130 0.667926 O\n0.520870 0.112735 0.688796 O\n0.667926 0.576061 0.688797 O\n0.423939 0.332074 0.811204 O\n0.887265 0.479130 0.811204 O\n0.520870 0.908136 0.832074 O\n0.811204 0.923939 0.832074 O\n0.979130 0.311204 0.887265 O\n0.408136 0.576062 0.887265 O\n0.387266 0.076062 0.908136 O\n0.020871 0.832074 0.908136 O\n0.112736 0.091865 0.923939 O\n0.311204 0.832074 0.923939 O\n0.811204 0.387265 0.979129 O\n0.667926 0.591865 0.979130 O\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Gd",
"O",
"Se"
],
"chemical_system": "Ag-Gd-O-Se",
"density": 8.703142443277397,
"density_atomic": 0.09152718197664426,
"volume": 874.0572830092623,
"volume_molar": 6.579619988231167,
"formula_full": "Gd12 Ag12 Se8 O48",
"formula_reduced": "Gd3Ag3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.68230709940225,
"spacegroup": 230
},
{
"id": "oqmd-1282532",
"created_at": "2022-09-04T15:42:23.891932Z",
"updated_at": "2022-09-04T15:42:23.891954Z",
"structure_string": "Li12 Bi12 Os8 O48\n1.0\n10.277035 0.000000 0.000000\n-3.425678 9.689282 0.000000\n-3.425678 -4.844641 8.391164\nBi Li O Os\n12 12 48 8\ndirect\n0.375000 0.250000 0.125000 Bi\n0.250000 0.875000 0.125000 Bi\n0.875000 0.125000 0.250000 Bi\n0.375000 0.625000 0.250000 Bi\n0.125000 0.750000 0.375000 Bi\n0.750000 0.625000 0.375000 Bi\n0.874999 0.250000 0.625000 Bi\n0.250000 0.375000 0.625000 Bi\n0.625000 0.375000 0.750000 Bi\n0.125000 0.875000 0.750000 Bi\n0.750000 0.125000 0.875000 Bi\n0.625000 0.750000 0.875000 Bi\n0.750000 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.874999 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\n0.250000 0.625000 0.874999 Li\n0.125000 0.250000 0.875000 Li\n0.194343 0.613512 0.021161 O\n0.326818 0.407650 0.021162 O\n0.694344 0.173182 0.080832 O\n0.886489 0.907651 0.080832 O\n0.978838 0.173182 0.092350 O\n0.613512 0.919169 0.092351 O\n0.592349 0.419168 0.113511 O\n0.021162 0.694344 0.113512 O\n0.194343 0.080832 0.173181 O\n0.478839 0.092351 0.173182 O\n0.580832 0.673181 0.194343 O\n0.113512 0.521162 0.194344 O\n0.478838 0.886488 0.305656 O\n0.326818 0.419169 0.305657 O\n0.907650 0.521162 0.326818 O\n0.919168 0.805656 0.326818 O\n0.580832 0.407650 0.386488 O\n0.305657 0.978838 0.386489 O\n0.826818 0.021161 0.407649 O\n0.080832 0.386488 0.407650 O\n0.826818 0.305656 0.419168 O\n0.092351 0.113512 0.419169 O\n0.386488 0.805656 0.478838 O\n0.592351 0.673182 0.478839 O\n0.613511 0.194343 0.521162 O\n0.407650 0.326818 0.521162 O\n0.173181 0.694343 0.580832 O\n0.907650 0.886488 0.580832 O\n0.919168 0.613511 0.592349 O\n0.173182 0.978838 0.592350 O\n0.694344 0.021162 0.613512 O\n0.419169 0.592351 0.613512 O\n0.092349 0.478838 0.673181 O\n0.080831 0.194343 0.673182 O\n0.521162 0.113511 0.694343 O\n0.673182 0.580832 0.694344 O\n0.419168 0.326818 0.805656 O\n0.886488 0.478839 0.805657 O\n0.521162 0.907650 0.826818 O\n0.805656 0.919168 0.826818 O\n0.978839 0.305657 0.886488 O\n0.407650 0.580832 0.886488 O\n0.386488 0.080832 0.907650 O\n0.021162 0.826819 0.907651 O\n0.113512 0.092350 0.919168 O\n0.305657 0.826818 0.919169 O\n0.805656 0.386488 0.978838 O\n0.673181 0.592349 0.978838 O\n0.000000 0.000000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Bi",
"Li",
"O",
"Os"
],
"chemical_system": "Bi-Li-O-Os",
"density": 9.6998388556625,
"density_atomic": 0.09574328985467909,
"volume": 835.5676948371573,
"volume_molar": 6.289882841022608,
"formula_full": "Li12 Bi12 Os8 O48",
"formula_reduced": "Li3Bi3(OsO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.63283836877725,
"spacegroup": 230
},
{
"id": "oqmd-1282543",
"created_at": "2022-09-04T15:42:23.943075Z",
"updated_at": "2022-09-04T15:42:23.943101Z",
"structure_string": "Li12 Ce12 S8 O48\n1.0\n11.222368 0.000000 0.000000\n-3.740789 10.580550 0.000000\n-3.740789 -5.290275 9.163025\nCe Li O S\n12 12 48 8\ndirect\n0.375000 0.250000 0.125000 Ce\n0.250000 0.875000 0.125000 Ce\n0.875000 0.125000 0.250000 Ce\n0.375000 0.625000 0.250000 Ce\n0.750000 0.625000 0.375000 Ce\n0.125000 0.750000 0.375001 Ce\n0.875000 0.250000 0.625000 Ce\n0.250000 0.375000 0.625000 Ce\n0.625000 0.375000 0.750000 Ce\n0.125000 0.875000 0.750000 Ce\n0.750000 0.125000 0.875000 Ce\n0.625000 0.750000 0.875000 Ce\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\n0.327166 0.409206 0.021658 O\n0.194493 0.612452 0.021658 O\n0.694493 0.172834 0.082041 O\n0.887548 0.909207 0.082041 O\n0.978341 0.172834 0.090793 O\n0.612452 0.917960 0.090794 O\n0.590793 0.417959 0.112452 O\n0.021659 0.694493 0.112453 O\n0.478341 0.090794 0.172834 O\n0.194493 0.082041 0.172834 O\n0.112452 0.521659 0.194493 O\n0.582040 0.672834 0.194493 O\n0.327166 0.417960 0.305508 O\n0.478341 0.887547 0.305508 O\n0.909207 0.521659 0.327166 O\n0.917959 0.805507 0.327166 O\n0.582040 0.409206 0.387547 O\n0.305507 0.978341 0.387547 O\n0.827166 0.021658 0.409206 O\n0.082041 0.387548 0.409206 O\n0.090794 0.112452 0.417960 O\n0.827166 0.305508 0.417960 O\n0.590794 0.672834 0.478341 O\n0.387548 0.805507 0.478341 O\n0.612452 0.194493 0.521659 O\n0.409206 0.327166 0.521659 O\n0.909207 0.887547 0.582040 O\n0.172834 0.694493 0.582041 O\n0.917959 0.612452 0.590793 O\n0.172834 0.978341 0.590793 O\n0.694493 0.021658 0.612452 O\n0.417960 0.590794 0.612452 O\n0.082040 0.194493 0.672834 O\n0.090794 0.478341 0.672834 O\n0.521659 0.112452 0.694493 O\n0.672834 0.582040 0.694493 O\n0.417959 0.327166 0.805507 O\n0.887547 0.478341 0.805508 O\n0.521659 0.909207 0.827166 O\n0.805507 0.917959 0.827166 O\n0.978341 0.305508 0.887547 O\n0.409206 0.582040 0.887547 O\n0.387548 0.082041 0.909207 O\n0.021658 0.827166 0.909207 O\n0.112452 0.090793 0.917959 O\n0.305508 0.827166 0.917960 O\n0.805507 0.387547 0.978341 O\n0.672834 0.590793 0.978341 O\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ce",
"Li",
"O",
"S"
],
"chemical_system": "Ce-Li-O-S",
"density": 4.256898266457041,
"density_atomic": 0.0735289502659092,
"volume": 1088.0068287482547,
"volume_molar": 8.190162838204005,
"formula_full": "Li12 Ce12 S8 O48",
"formula_reduced": "Li3Ce3(SO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.34720694855359,
"spacegroup": 230
},
{
"id": "oqmd-1282534",
"created_at": "2022-09-04T15:42:23.938910Z",
"updated_at": "2022-09-04T15:42:23.938947Z",
"structure_string": "Li12 Bi12 Ru8 O48\n1.0\n10.258800 0.000000 0.000000\n-3.419600 9.672089 0.000000\n-3.419600 -4.836045 8.376275\nBi Li O Ru\n12 12 48 8\ndirect\n0.375000 0.250000 0.125000 Bi\n0.250000 0.875000 0.125000 Bi\n0.875000 0.125000 0.250000 Bi\n0.375000 0.625000 0.250000 Bi\n0.125000 0.750000 0.375000 Bi\n0.750000 0.625000 0.375000 Bi\n0.874999 0.250000 0.625000 Bi\n0.250000 0.375000 0.625000 Bi\n0.625000 0.375000 0.750000 Bi\n0.125000 0.875000 0.750000 Bi\n0.750000 0.125000 0.875000 Bi\n0.625000 0.750000 0.875000 Bi\n0.750000 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.874999 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\n0.250000 0.625000 0.874999 Li\n0.125000 0.250000 0.875000 Li\n0.194343 0.613512 0.021161 O\n0.326818 0.407650 0.021162 O\n0.694344 0.173182 0.080832 O\n0.886489 0.907651 0.080832 O\n0.978838 0.173182 0.092350 O\n0.613512 0.919169 0.092351 O\n0.592349 0.419168 0.113511 O\n0.021162 0.694344 0.113512 O\n0.194343 0.080832 0.173181 O\n0.478839 0.092351 0.173182 O\n0.580832 0.673181 0.194343 O\n0.113512 0.521162 0.194344 O\n0.478838 0.886488 0.305656 O\n0.326818 0.419169 0.305657 O\n0.907650 0.521162 0.326818 O\n0.919168 0.805656 0.326818 O\n0.580832 0.407650 0.386488 O\n0.305657 0.978838 0.386489 O\n0.826818 0.021161 0.407649 O\n0.080832 0.386488 0.407650 O\n0.826818 0.305656 0.419168 O\n0.092351 0.113512 0.419169 O\n0.386488 0.805656 0.478838 O\n0.592351 0.673182 0.478839 O\n0.613511 0.194343 0.521162 O\n0.407650 0.326818 0.521162 O\n0.173181 0.694343 0.580832 O\n0.907650 0.886488 0.580832 O\n0.919168 0.613511 0.592349 O\n0.173182 0.978838 0.592350 O\n0.694344 0.021162 0.613512 O\n0.419169 0.592351 0.613512 O\n0.092349 0.478838 0.673181 O\n0.080831 0.194343 0.673182 O\n0.521162 0.113511 0.694343 O\n0.673182 0.580832 0.694344 O\n0.419168 0.326818 0.805656 O\n0.886488 0.478839 0.805657 O\n0.521162 0.907650 0.826818 O\n0.805656 0.919168 0.826818 O\n0.978839 0.305657 0.886488 O\n0.407650 0.580832 0.886488 O\n0.386488 0.080832 0.907650 O\n0.021162 0.826819 0.907651 O\n0.113512 0.092350 0.919168 O\n0.305657 0.826818 0.919169 O\n0.805656 0.386488 0.978838 O\n0.673181 0.592349 0.978838 O\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Bi",
"Li",
"O",
"Ru"
],
"chemical_system": "Bi-Li-O-Ru",
"density": 8.326569319006161,
"density_atomic": 0.09625475935583089,
"volume": 831.1277336870074,
"volume_molar": 6.2564602522536905,
"formula_full": "Li12 Bi12 Ru8 O48",
"formula_reduced": "Li3Bi3(RuO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.55988788777725,
"spacegroup": 230
},
{
"id": "oqmd-1282498",
"created_at": "2022-09-04T15:42:23.958886Z",
"updated_at": "2022-09-04T15:42:23.958917Z",
"structure_string": "Ag12 Bi12 W8 O48\n1.0\n10.745846 0.000000 0.000000\n-3.581949 10.131281 0.000000\n-3.581949 -5.065640 8.773946\nAg Bi O W\n12 12 48 8\ndirect\n0.750000 0.375000 0.125000 Ag\n0.875000 0.750000 0.125000 Ag\n0.125000 0.375000 0.250000 Ag\n0.625000 0.875000 0.250000 Ag\n0.250000 0.125000 0.375000 Ag\n0.625000 0.250000 0.375000 Ag\n0.375000 0.750000 0.625000 Ag\n0.750000 0.875001 0.625000 Ag\n0.375000 0.125000 0.750000 Ag\n0.875001 0.625000 0.750000 Ag\n0.250000 0.625000 0.875000 Ag\n0.125001 0.250001 0.875001 Ag\n0.375000 0.250000 0.125000 Bi\n0.250001 0.875001 0.125001 Bi\n0.375000 0.625000 0.250000 Bi\n0.875001 0.125001 0.250001 Bi\n0.750000 0.625000 0.375000 Bi\n0.125000 0.750000 0.375000 Bi\n0.875000 0.250000 0.625000 Bi\n0.250000 0.375000 0.625000 Bi\n0.625000 0.375000 0.750000 Bi\n0.125000 0.875000 0.750000 Bi\n0.750000 0.125000 0.875000 Bi\n0.625000 0.750000 0.875001 Bi\n0.325952 0.409770 0.022957 O\n0.197005 0.613186 0.022957 O\n0.697005 0.174048 0.083818 O\n0.886813 0.909770 0.083818 O\n0.977043 0.174048 0.090230 O\n0.613187 0.916181 0.090230 O\n0.022956 0.697005 0.113186 O\n0.590230 0.416182 0.113187 O\n0.197005 0.083818 0.174048 O\n0.477043 0.090230 0.174049 O\n0.113187 0.522957 0.197005 O\n0.583819 0.674049 0.197005 O\n0.325951 0.416181 0.302994 O\n0.477043 0.886814 0.302995 O\n0.916181 0.802994 0.325951 O\n0.909771 0.522957 0.325952 O\n0.583819 0.409770 0.386813 O\n0.302995 0.977043 0.386813 O\n0.825951 0.022957 0.409770 O\n0.083818 0.386813 0.409770 O\n0.090230 0.113187 0.416181 O\n0.825951 0.302995 0.416181 O\n0.590229 0.674049 0.477043 O\n0.386813 0.802995 0.477043 O\n0.613186 0.197005 0.522957 O\n0.409770 0.325951 0.522957 O\n0.174048 0.697006 0.583819 O\n0.909770 0.886814 0.583819 O\n0.916181 0.613186 0.590230 O\n0.174049 0.977043 0.590230 O\n0.416181 0.590229 0.613186 O\n0.697006 0.022957 0.613187 O\n0.083819 0.197005 0.674049 O\n0.090230 0.477043 0.674049 O\n0.674049 0.583819 0.697005 O\n0.522957 0.113187 0.697006 O\n0.886814 0.477043 0.802994 O\n0.416182 0.325952 0.802995 O\n0.522957 0.909770 0.825951 O\n0.802995 0.916181 0.825951 O\n0.977043 0.302994 0.886813 O\n0.409770 0.583819 0.886814 O\n0.386813 0.083818 0.909770 O\n0.022957 0.825951 0.909770 O\n0.113186 0.090230 0.916181 O\n0.302994 0.825951 0.916181 O\n0.802994 0.386813 0.977043 O\n0.674049 0.590230 0.977043 O\n0.000000 0.000000 0.000000 W\n0.499999 0.000000 0.000000 W\n0.000000 0.499999 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.499999 W\n0.499999 0.499999 0.499999 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"O",
"W"
],
"chemical_system": "Ag-Bi-O-W",
"density": 10.50144284388358,
"density_atomic": 0.08375101062960877,
"volume": 955.2123538401498,
"volume_molar": 7.190529063145386,
"formula_full": "Ag12 Bi12 W8 O48",
"formula_reduced": "Ag3Bi3(WO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.42393336427725,
"spacegroup": 230
},
{
"id": "oqmd-1350504",
"created_at": "2022-09-04T15:46:59.275092Z",
"updated_at": "2022-09-04T15:46:59.275114Z",
"structure_string": "Y12 Re8 Mo12 N48\n1.0\n-6.341139 6.341139 6.341139\n6.341139 -6.341139 6.341139\n6.341139 6.341139 -6.341139\nMo N Re Y\n12 48 8 12\ndirect\n0.875000 0.250000 0.125000 Mo\n0.750000 0.875000 0.125000 Mo\n0.625000 0.375000 0.250000 Mo\n0.125000 0.875000 0.250000 Mo\n0.250000 0.625000 0.375000 Mo\n0.625000 0.750000 0.375000 Mo\n0.375000 0.250000 0.625000 Mo\n0.750000 0.375000 0.625000 Mo\n0.375000 0.625000 0.750000 Mo\n0.875000 0.125000 0.750000 Mo\n0.250000 0.125000 0.875000 Mo\n0.125000 0.750000 0.875000 Mo\n0.199616 0.116134 0.020220 N\n0.320604 0.904085 0.020220 N\n0.699616 0.679396 0.083481 N\n0.883866 0.404085 0.083481 N\n0.979781 0.679396 0.095915 N\n0.616135 0.416519 0.095915 N\n0.020220 0.199616 0.116134 N\n0.595915 0.916519 0.116134 N\n0.199616 0.583481 0.179396 N\n0.479780 0.595915 0.179396 N\n0.116134 0.020220 0.199616 N\n0.583481 0.179396 0.199616 N\n0.479780 0.383866 0.300384 N\n0.320604 0.916519 0.300384 N\n0.904085 0.020220 0.320604 N\n0.916519 0.300384 0.320604 N\n0.583481 0.904085 0.383866 N\n0.300384 0.479780 0.383866 N\n0.820604 0.520220 0.404085 N\n0.083481 0.883866 0.404085 N\n0.095915 0.616135 0.416519 N\n0.820604 0.800385 0.416519 N\n0.383866 0.300384 0.479780 N\n0.595915 0.179396 0.479780 N\n0.616135 0.699616 0.520220 N\n0.404085 0.820604 0.520220 N\n0.179396 0.199616 0.583481 N\n0.904085 0.383866 0.583481 N\n0.916519 0.116134 0.595915 N\n0.179396 0.479780 0.595915 N\n0.416519 0.095915 0.616135 N\n0.699616 0.520220 0.616135 N\n0.095915 0.979781 0.679396 N\n0.083481 0.699616 0.679396 N\n0.679396 0.083481 0.699616 N\n0.520220 0.616135 0.699616 N\n0.416519 0.820604 0.800385 N\n0.883866 0.979781 0.800385 N\n0.520220 0.404085 0.820604 N\n0.800385 0.416519 0.820604 N\n0.979781 0.800385 0.883866 N\n0.404085 0.083481 0.883866 N\n0.383866 0.583481 0.904085 N\n0.020220 0.320604 0.904085 N\n0.116134 0.595915 0.916519 N\n0.300384 0.320604 0.916519 N\n0.679396 0.095915 0.979781 N\n0.800385 0.883866 0.979781 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\n0.250000 0.375000 0.125000 Y\n0.375000 0.750000 0.125000 Y\n0.375000 0.125000 0.250000 Y\n0.875000 0.625000 0.250000 Y\n0.125000 0.250000 0.375000 Y\n0.750000 0.125000 0.375000 Y\n0.875000 0.750000 0.625000 Y\n0.250000 0.875000 0.625000 Y\n0.125000 0.375000 0.750000 Y\n0.625000 0.875000 0.750000 Y\n0.625000 0.250000 0.875000 Y\n0.750000 0.625000 0.875000 Y\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mo",
"N",
"Re",
"Y"
],
"chemical_system": "Mo-N-Re-Y",
"density": 7.131388047473049,
"density_atomic": 0.0784383006375395,
"volume": 1019.9099081668924,
"volume_molar": 7.677551286874624,
"formula_full": "Y12 Re8 Mo12 N48",
"formula_reduced": "Y3Re2(MoN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.713339809331103,
"spacegroup": 230
},
{
"id": "oqmd-654637",
"created_at": "2022-09-04T15:33:14.776440Z",
"updated_at": "2022-09-04T15:33:14.776471Z",
"structure_string": "Sr24 Te8 O48\n1.0\n8.247823 8.326597 0.002284\n8.284939 -8.323967 -0.002936\n-8.260950 0.000602 -8.373562\nO Sr Te\n48 24 8\ndirect\n0.601546 0.870173 0.011535 O\n0.645574 0.101861 0.018959 O\n0.089613 0.867091 0.023771 O\n0.884854 0.424804 0.038592 O\n0.661624 0.604450 0.041025 O\n0.442203 0.662759 0.060025 O\n0.896130 0.960328 0.071229 O\n0.009091 0.681270 0.152989 O\n0.166494 0.503827 0.172550 O\n0.150202 0.147965 0.217972 O\n0.607094 0.559191 0.220514 O\n0.608027 0.124924 0.235276 O\n0.407582 0.379012 0.268140 O\n0.860080 0.394834 0.268450 O\n0.882763 0.895233 0.272893 O\n0.480933 0.009546 0.330973 O\n0.333199 0.830517 0.334689 O\n0.083854 0.357224 0.460011 O\n0.621721 0.890981 0.475047 O\n0.109533 0.608599 0.479948 O\n0.326154 0.489886 0.483106 O\n0.888321 0.868922 0.494025 O\n0.498846 0.667227 0.497982 O\n0.128100 0.891379 0.498644 O\n0.871899 0.108620 0.501356 O\n0.501154 0.332773 0.502019 O\n0.111679 0.131079 0.505976 O\n0.673845 0.510115 0.516895 O\n0.890467 0.391401 0.520053 O\n0.378279 0.109019 0.524954 O\n0.916146 0.642776 0.539988 O\n0.666801 0.169483 0.665311 O\n0.519068 0.990455 0.669028 O\n0.117237 0.104766 0.727106 O\n0.139920 0.605165 0.731549 O\n0.592418 0.620988 0.731859 O\n0.391972 0.875077 0.764724 O\n0.392907 0.440809 0.779487 O\n0.849798 0.852036 0.782029 O\n0.833506 0.496174 0.827450 O\n0.990910 0.318730 0.847011 O\n0.103869 0.039672 0.928771 O\n0.557797 0.337241 0.939974 O\n0.338376 0.395551 0.958976 O\n0.115146 0.575196 0.961407 O\n0.910386 0.132909 0.976228 O\n0.354426 0.898139 0.981040 O\n0.398454 0.129828 0.988466 O\n0.788148 0.730918 0.001894 Sr\n0.277071 0.780222 0.058849 Sr\n0.360905 0.127931 0.203377 Sr\n0.383735 0.608656 0.222985 Sr\n0.622861 0.349488 0.230198 Sr\n0.078389 0.370037 0.241719 Sr\n0.648688 0.881887 0.258957 Sr\n0.884174 0.631284 0.274426 Sr\n0.862203 0.134449 0.276386 Sr\n0.129480 0.926394 0.286287 Sr\n0.274564 0.733821 0.465920 Sr\n0.278633 0.280507 0.498343 Sr\n0.721366 0.719492 0.501657 Sr\n0.725437 0.266180 0.534080 Sr\n0.870519 0.073606 0.713712 Sr\n0.137797 0.865550 0.723614 Sr\n0.115827 0.368717 0.725574 Sr\n0.351311 0.118112 0.741043 Sr\n0.921611 0.629963 0.758280 Sr\n0.377138 0.650511 0.769802 Sr\n0.616265 0.391344 0.777014 Sr\n0.639094 0.872068 0.796623 Sr\n0.722929 0.219778 0.941151 Sr\n0.211853 0.269082 0.998106 Sr\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.500000 0.499999 Te\n0.499999 0.500000 0.499999 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n",
"nsites": 80,
"nelements": 3,
"elements": [
"O",
"Sr",
"Te"
],
"chemical_system": "O-Sr-Te",
"density": 5.606751616995134,
"density_atomic": 0.06940940124453218,
"volume": 1152.5816181320554,
"volume_molar": 8.676260927224757,
"formula_full": "Sr24 Te8 O48",
"formula_reduced": "Sr3TeO6",
"formula_anonymous": "AB3C6",
"formation_energy": -2.58401964711059,
"spacegroup": 2
},
{
"id": "oqmd-1277413",
"created_at": "2022-09-04T15:42:10.453856Z",
"updated_at": "2022-09-04T15:42:10.453879Z",
"structure_string": "Ti8 Mn12 Si12 O48\n1.0\n-5.863371 5.863371 5.863371\n5.863371 -5.863371 5.863371\n5.863371 5.863371 -5.863371\nMn O Si Ti\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Mn\n0.375000 0.750000 0.125000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.875000 0.750000 0.625000 Mn\n0.250000 0.875000 0.625000 Mn\n0.125000 0.375000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.250000 0.875000 Mn\n0.750000 0.625000 0.875000 Mn\n0.199070 0.117950 0.012300 O\n0.313230 0.894350 0.012300 O\n0.882050 0.394350 0.081120 O\n0.699070 0.686770 0.081120 O\n0.617950 0.418880 0.105650 O\n0.987700 0.686770 0.105650 O\n0.012300 0.199070 0.117950 O\n0.605650 0.918880 0.117950 O\n0.199070 0.581120 0.186770 O\n0.487700 0.605650 0.186770 O\n0.117950 0.012300 0.199070 O\n0.581120 0.186770 0.199070 O\n0.487700 0.382050 0.300930 O\n0.313230 0.918880 0.300930 O\n0.894350 0.012300 0.313230 O\n0.918880 0.300930 0.313230 O\n0.300930 0.487700 0.382050 O\n0.581120 0.894350 0.382050 O\n0.813230 0.512300 0.394350 O\n0.081120 0.882050 0.394350 O\n0.105650 0.617950 0.418880 O\n0.813230 0.800930 0.418880 O\n0.605650 0.186770 0.487700 O\n0.382050 0.300930 0.487700 O\n0.617950 0.699070 0.512300 O\n0.394350 0.813230 0.512300 O\n0.186770 0.199070 0.581120 O\n0.894350 0.382050 0.581120 O\n0.918880 0.117950 0.605650 O\n0.186770 0.487700 0.605650 O\n0.418880 0.105650 0.617950 O\n0.699070 0.512300 0.617950 O\n0.081120 0.699070 0.686770 O\n0.105650 0.987700 0.686770 O\n0.686770 0.081120 0.699070 O\n0.512300 0.617950 0.699070 O\n0.418880 0.813230 0.800930 O\n0.882050 0.987700 0.800930 O\n0.512300 0.394350 0.813230 O\n0.800930 0.418880 0.813230 O\n0.394350 0.081120 0.882050 O\n0.987700 0.800930 0.882050 O\n0.012300 0.313230 0.894350 O\n0.382050 0.581120 0.894350 O\n0.300930 0.313230 0.918880 O\n0.117950 0.605650 0.918880 O\n0.686770 0.105650 0.987700 O\n0.800930 0.882050 0.987700 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n0.000000 0.000000 0.000000 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": [
"Mn",
"O",
"Si",
"Ti"
],
"chemical_system": "Mn-O-Si-Ti",
"density": 4.42198642875565,
"density_atomic": 0.0992174067373438,
"volume": 806.3101287436624,
"volume_molar": 6.069641364385071,
"formula_full": "Ti8 Mn12 Si12 O48",
"formula_reduced": "Ti2Mn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.73837791811266,
"spacegroup": 230
},
{
"id": "oqmd-1282761",
"created_at": "2022-09-04T15:42:37.118033Z",
"updated_at": "2022-09-04T15:42:37.118070Z",
"structure_string": "Na12 Li12 Sc8 Cl48\n1.0\n9.535407 5.505270 3.892814\n-9.535407 5.505270 3.892814\n0.000000 -11.010540 3.892814\nCl Li Na Sc\n48 12 12 8\ndirect\n0.214583 0.119665 0.029465 Cl\n0.314882 0.909801 0.029466 Cl\n0.970534 0.685118 0.090200 Cl\n0.619666 0.405082 0.090200 Cl\n0.714584 0.685118 0.094918 Cl\n0.880334 0.409800 0.094918 Cl\n0.029465 0.214583 0.119665 Cl\n0.590200 0.905082 0.119665 Cl\n0.470534 0.590200 0.185118 Cl\n0.214584 0.594918 0.185118 Cl\n0.119665 0.029465 0.214583 Cl\n0.594918 0.185118 0.214584 Cl\n0.470534 0.380334 0.285416 Cl\n0.314882 0.905082 0.285416 Cl\n0.909801 0.029466 0.314882 Cl\n0.905082 0.285416 0.314882 Cl\n0.285416 0.470534 0.380334 Cl\n0.594918 0.909801 0.380335 Cl\n0.814882 0.785416 0.405082 Cl\n0.090200 0.619666 0.405082 Cl\n0.814883 0.529466 0.409800 Cl\n0.094918 0.880334 0.409800 Cl\n0.590200 0.185118 0.470534 Cl\n0.380334 0.285416 0.470534 Cl\n0.619665 0.714584 0.529466 Cl\n0.409800 0.814883 0.529466 Cl\n0.185118 0.470534 0.590200 Cl\n0.905082 0.119665 0.590200 Cl\n0.185118 0.214584 0.594918 Cl\n0.909801 0.380335 0.594918 Cl\n0.714584 0.529466 0.619665 Cl\n0.405082 0.090200 0.619666 Cl\n0.094918 0.714584 0.685118 Cl\n0.090200 0.970534 0.685118 Cl\n0.685118 0.094918 0.714584 Cl\n0.529466 0.619665 0.714584 Cl\n0.405082 0.814882 0.785416 Cl\n0.880335 0.970534 0.785416 Cl\n0.785416 0.405082 0.814882 Cl\n0.529466 0.409800 0.814883 Cl\n0.409800 0.094918 0.880334 Cl\n0.970534 0.785416 0.880335 Cl\n0.285416 0.314882 0.905082 Cl\n0.119665 0.590200 0.905082 Cl\n0.029466 0.314882 0.909801 Cl\n0.380335 0.594918 0.909801 Cl\n0.685118 0.090200 0.970534 Cl\n0.785416 0.880335 0.970534 Cl\n0.875000 0.250001 0.125000 Li\n0.750000 0.875000 0.125000 Li\n0.624999 0.375000 0.250000 Li\n0.125000 0.875000 0.250001 Li\n0.250000 0.624999 0.375000 Li\n0.625000 0.750000 0.375000 Li\n0.375000 0.250000 0.624999 Li\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.250001 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\n0.874999 0.624999 0.250000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.875000 0.750000 0.624999 Na\n0.250000 0.874999 0.624999 Na\n0.125000 0.375000 0.750000 Na\n0.624999 0.875000 0.750000 Na\n0.624999 0.250000 0.874999 Na\n0.750000 0.624999 0.875000 Na\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 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cl",
"Li",
"Na",
"Sc"
],
"chemical_system": "Cl-Li-Na-Sc",
"density": 3.2781761202656674,
"density_atomic": 0.06524650077034568,
"volume": 1226.1193942274947,
"volume_molar": 9.229829475754881,
"formula_full": "Na12 Li12 Sc8 Cl48",
"formula_reduced": "Na3Li3Sc2Cl12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.16413223424922,
"spacegroup": 230
}
]
}