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=65",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=63",
"results": [
{
"id": "oqmd-643342",
"created_at": "2022-09-04T15:36:03.506262Z",
"updated_at": "2022-09-04T15:36:03.506278Z",
"structure_string": "Sr8 V8 Se12 O52\n1.0\n14.618702 0.000000 0.010734\n0.000000 9.695727 0.000000\n-0.996839 0.000000 8.299614\nO Se Sr V\n52 12 8 8\ndirect\n0.241354 0.978969 0.004370 O\n0.482812 0.632041 0.031126 O\n0.192020 0.653907 0.052619 O\n0.933861 0.112294 0.062996 O\n0.066285 0.412057 0.096748 O\n0.889232 0.838886 0.101287 O\n0.360837 0.434864 0.107794 O\n0.687235 0.396378 0.145269 O\n0.604315 0.121882 0.162606 O\n0.652018 0.671494 0.192221 O\n0.116257 0.154404 0.200898 O\n0.464823 0.957418 0.221149 O\n0.134086 0.897908 0.242264 O\n0.865915 0.397907 0.257736 O\n0.535177 0.457418 0.278851 O\n0.883742 0.654404 0.299102 O\n0.347982 0.171494 0.307779 O\n0.395686 0.621881 0.337396 O\n0.312764 0.896377 0.354731 O\n0.639163 0.934863 0.392206 O\n0.110769 0.338886 0.398714 O\n0.933715 0.912056 0.403252 O\n0.066139 0.612294 0.437003 O\n0.807980 0.153907 0.447381 O\n0.517189 0.132041 0.468873 O\n0.758646 0.478969 0.495630 O\n0.241354 0.521031 0.504370 O\n0.482812 0.867959 0.531127 O\n0.192020 0.846093 0.552620 O\n0.933861 0.387706 0.562997 O\n0.066285 0.087944 0.596748 O\n0.889232 0.661114 0.601286 O\n0.360837 0.065136 0.607794 O\n0.687235 0.103623 0.645269 O\n0.604315 0.378118 0.662605 O\n0.652018 0.828506 0.692220 O\n0.116257 0.345597 0.700897 O\n0.464823 0.542582 0.721149 O\n0.134086 0.602092 0.742263 O\n0.865915 0.102092 0.757736 O\n0.535177 0.042583 0.778850 O\n0.883742 0.845596 0.799103 O\n0.347982 0.328507 0.807779 O\n0.395685 0.878119 0.837395 O\n0.312764 0.603623 0.854732 O\n0.639163 0.565137 0.892206 O\n0.110768 0.161114 0.898713 O\n0.933715 0.587944 0.903253 O\n0.066139 0.887705 0.937004 O\n0.807980 0.346093 0.947381 O\n0.517189 0.367959 0.968874 O\n0.758646 0.021031 0.995630 O\n0.789825 0.462736 0.090571 Se\n0.583227 0.954070 0.195542 Se\n0.152418 0.325607 0.210260 Se\n0.847582 0.825607 0.289740 Se\n0.416773 0.454070 0.304458 Se\n0.210175 0.962735 0.409429 Se\n0.789825 0.037264 0.590571 Se\n0.583227 0.545930 0.695542 Se\n0.152418 0.174393 0.710260 Se\n0.847582 0.674393 0.789739 Se\n0.416773 0.045930 0.804459 Se\n0.210175 0.537265 0.909428 Se\n0.350803 0.778910 0.095862 Sr\n0.038502 0.682388 0.144841 Sr\n0.961498 0.182388 0.355159 Sr\n0.649198 0.278910 0.404138 Sr\n0.350803 0.721090 0.595862 Sr\n0.038502 0.817613 0.644840 Sr\n0.961497 0.317612 0.855159 Sr\n0.649198 0.221089 0.904139 Sr\n0.134945 0.004266 0.042293 V\n0.584820 0.554445 0.097014 V\n0.415180 0.054445 0.402985 V\n0.865056 0.504266 0.457707 V\n0.134945 0.495734 0.542293 V\n0.584820 0.945555 0.597015 V\n0.415180 0.445555 0.902985 V\n0.865056 0.995735 0.957708 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"O",
"Se",
"Sr",
"V"
],
"chemical_system": "O-Se-Sr-V",
"density": 4.076223738577582,
"density_atomic": 0.0679993250133817,
"volume": 1176.4822663203888,
"volume_molar": 8.856177261781488,
"formula_full": "Sr8 V8 Se12 O52",
"formula_reduced": "Sr2V2Se3O13",
"formula_anonymous": "A2B2C3D13",
"formation_energy": -2.04452420747465,
"spacegroup": 14
},
{
"id": "oqmd-1277502",
"created_at": "2022-09-04T15:42:00.332565Z",
"updated_at": "2022-09-04T15:42:00.332618Z",
"structure_string": "Na12 V8 As12 O48\n1.0\n-6.159809 6.159809 6.159809\n6.159809 -6.159809 6.159809\n6.159809 6.159809 -6.159809\nAs Na O V\n12 12 48 8\ndirect\n0.875000 0.250000 0.125000 As\n0.750000 0.875000 0.125000 As\n0.625000 0.375000 0.250000 As\n0.125000 0.875000 0.250000 As\n0.250000 0.625000 0.375000 As\n0.625000 0.750000 0.375000 As\n0.375000 0.250000 0.625000 As\n0.750000 0.375000 0.625000 As\n0.875000 0.125000 0.750000 As\n0.375000 0.625000 0.750000 As\n0.250000 0.125000 0.875000 As\n0.125000 0.750000 0.875000 As\n0.250000 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\n0.308540 0.895470 0.008950 O\n0.200410 0.113480 0.008950 O\n0.886520 0.395470 0.086930 O\n0.700410 0.691460 0.086930 O\n0.613480 0.413070 0.104530 O\n0.991050 0.691460 0.104530 O\n0.008950 0.200410 0.113480 O\n0.604530 0.913070 0.113480 O\n0.200410 0.586930 0.191460 O\n0.491050 0.604530 0.191460 O\n0.113480 0.008950 0.200410 O\n0.586930 0.191460 0.200410 O\n0.491050 0.386520 0.299590 O\n0.308540 0.913070 0.299590 O\n0.895470 0.008950 0.308540 O\n0.913070 0.299590 0.308540 O\n0.299590 0.491050 0.386520 O\n0.586930 0.895470 0.386520 O\n0.808540 0.508950 0.395470 O\n0.086930 0.886520 0.395470 O\n0.104530 0.613480 0.413070 O\n0.808540 0.799590 0.413070 O\n0.604530 0.191460 0.491050 O\n0.386520 0.299590 0.491050 O\n0.613480 0.700410 0.508950 O\n0.395470 0.808540 0.508950 O\n0.191460 0.200410 0.586930 O\n0.895470 0.386520 0.586930 O\n0.913070 0.113480 0.604530 O\n0.191460 0.491050 0.604530 O\n0.413070 0.104530 0.613480 O\n0.700410 0.508950 0.613480 O\n0.086930 0.700410 0.691460 O\n0.104530 0.991050 0.691460 O\n0.691460 0.086930 0.700410 O\n0.508950 0.613480 0.700410 O\n0.413070 0.808540 0.799590 O\n0.886520 0.991050 0.799590 O\n0.508950 0.395470 0.808540 O\n0.799590 0.413070 0.808540 O\n0.395470 0.086930 0.886520 O\n0.991050 0.799590 0.886520 O\n0.008950 0.308540 0.895470 O\n0.386520 0.586930 0.895470 O\n0.299590 0.308540 0.913070 O\n0.113480 0.604530 0.913070 O\n0.691460 0.104530 0.991050 O\n0.799590 0.886520 0.991050 O\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": [
"As",
"Na",
"O",
"V"
],
"chemical_system": "As-Na-O-V",
"density": 4.174807638164636,
"density_atomic": 0.08557132518087011,
"volume": 934.8926153814477,
"volume_molar": 7.037568656639524,
"formula_full": "Na12 V8 As12 O48",
"formula_reduced": "Na3V2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.98672237193346,
"spacegroup": 230
},
{
"id": "oqmd-1038945",
"created_at": "2022-09-04T15:31:09.227158Z",
"updated_at": "2022-09-04T15:31:09.227185Z",
"structure_string": "Np8 Ag12 Hg12 O48\n1.0\n6.663853 6.663853 6.663853\n-6.663853 6.663853 -6.663853\n-6.663853 -6.663853 6.663853\nAg Hg Np O\n12 12 8 48\ndirect\n0.375000 0.250000 0.125000 Ag\n0.249999 0.875000 0.125000 Ag\n0.875000 0.125000 0.249999 Ag\n0.375000 0.625000 0.250000 Ag\n0.125000 0.750000 0.375000 Ag\n0.750000 0.624999 0.375000 Ag\n0.875000 0.250000 0.625000 Ag\n0.250000 0.375000 0.625000 Ag\n0.624999 0.375000 0.750000 Ag\n0.125000 0.875000 0.750000 Ag\n0.750000 0.125000 0.875000 Ag\n0.625000 0.750000 0.875000 Ag\n0.875000 0.750000 0.125000 Hg\n0.750000 0.375000 0.125000 Hg\n0.125000 0.375000 0.250000 Hg\n0.625000 0.875000 0.250000 Hg\n0.250000 0.125000 0.375000 Hg\n0.625000 0.250000 0.375000 Hg\n0.375000 0.750000 0.624999 Hg\n0.750000 0.875000 0.625000 Hg\n0.375000 0.125000 0.750000 Hg\n0.875000 0.625000 0.750000 Hg\n0.125000 0.249999 0.875000 Hg\n0.250000 0.625000 0.875000 Hg\n0.000000 0.000000 0.000000 Np\n0.500000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.500000 Np\n0.500000 0.500000 0.500000 Np\n0.335097 0.442857 0.037246 O\n0.202150 0.594389 0.037246 O\n0.594390 0.892240 0.057143 O\n0.962754 0.164903 0.057143 O\n0.557142 0.392239 0.094388 O\n0.037246 0.702149 0.094389 O\n0.702149 0.164903 0.107760 O\n0.905612 0.942858 0.107760 O\n0.462753 0.057143 0.164903 O\n0.202149 0.107760 0.164903 O\n0.607760 0.664903 0.202149 O\n0.094389 0.537246 0.202150 O\n0.335097 0.392239 0.297850 O\n0.462754 0.905611 0.297851 O\n0.942858 0.537247 0.335097 O\n0.892239 0.797850 0.335097 O\n0.057143 0.094389 0.392239 O\n0.835098 0.297851 0.392241 O\n0.607760 0.442857 0.405611 O\n0.297851 0.962754 0.405611 O\n0.107760 0.405611 0.442857 O\n0.835097 0.037246 0.442858 O\n0.557142 0.664903 0.462753 O\n0.405611 0.797851 0.462754 O\n0.442857 0.335097 0.537246 O\n0.594390 0.202149 0.537247 O\n0.892241 0.594390 0.557142 O\n0.164903 0.962753 0.557142 O\n0.702148 0.037246 0.594387 O\n0.392239 0.557142 0.594389 O\n0.942858 0.905611 0.607760 O\n0.164903 0.702150 0.607762 O\n0.107760 0.202150 0.664903 O\n0.057143 0.462754 0.664903 O\n0.664903 0.607760 0.702149 O\n0.537247 0.094388 0.702150 O\n0.392239 0.335097 0.797851 O\n0.905611 0.462753 0.797851 O\n0.537246 0.942858 0.835097 O\n0.797851 0.892241 0.835098 O\n0.297850 0.835097 0.892240 O\n0.094390 0.057143 0.892241 O\n0.962754 0.297850 0.905611 O\n0.442857 0.607760 0.905611 O\n0.405611 0.107760 0.942858 O\n0.037246 0.835097 0.942858 O\n0.797850 0.405611 0.962753 O\n0.664903 0.557142 0.962754 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"Np",
"O"
],
"chemical_system": "Ag-Hg-Np-O",
"density": 8.929832849042635,
"density_atomic": 0.06758553731688943,
"volume": 1183.6851962114715,
"volume_molar": 8.910398583892125,
"formula_full": "Np8 Ag12 Hg12 O48",
"formula_reduced": "Np2Ag3(HgO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.09401404597144,
"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
},
{
"id": "oqmd-1282566",
"created_at": "2022-09-04T15:42:24.352543Z",
"updated_at": "2022-09-04T15:42:24.352576Z",
"structure_string": "Li12 Eu12 Te8 O48\n1.0\n10.879325 0.000000 0.000000\n-3.626442 10.257126 0.000000\n-3.626442 -5.128563 8.882931\nEu Li O Te\n12 12 48 8\ndirect\n0.375000 0.250001 0.124999 Eu\n0.250000 0.875000 0.124999 Eu\n0.875000 0.124999 0.250000 Eu\n0.375000 0.625001 0.250001 Eu\n0.750001 0.625000 0.375000 Eu\n0.125001 0.750001 0.375001 Eu\n0.875000 0.250001 0.625000 Eu\n0.250001 0.375000 0.625001 Eu\n0.124999 0.875000 0.750000 Eu\n0.625000 0.375000 0.750001 Eu\n0.750000 0.124999 0.875000 Eu\n0.625001 0.750001 0.875000 Eu\n0.875000 0.750000 0.124999 Li\n0.750001 0.375001 0.125001 Li\n0.124999 0.375000 0.250001 Li\n0.625000 0.875000 0.250001 Li\n0.250001 0.124999 0.375000 Li\n0.625001 0.250001 0.375000 Li\n0.375000 0.750001 0.625000 Li\n0.750001 0.875000 0.625001 Li\n0.375001 0.125001 0.750001 Li\n0.875000 0.625001 0.750001 Li\n0.124999 0.250000 0.875000 Li\n0.250001 0.625000 0.875000 Li\n0.327706 0.409569 0.025880 O\n0.198174 0.616313 0.025880 O\n0.698175 0.172294 0.081862 O\n0.883688 0.909568 0.081863 O\n0.974120 0.172295 0.090432 O\n0.616312 0.918138 0.090432 O\n0.590432 0.418138 0.116312 O\n0.025880 0.698175 0.116312 O\n0.474120 0.090432 0.172294 O\n0.198175 0.081863 0.172295 O\n0.116312 0.525881 0.198174 O\n0.581863 0.672295 0.198175 O\n0.474120 0.883688 0.301825 O\n0.327707 0.418138 0.301826 O\n0.909568 0.525880 0.327706 O\n0.918138 0.801826 0.327707 O\n0.581862 0.409569 0.383688 O\n0.301825 0.974120 0.383688 O\n0.827707 0.025880 0.409569 O\n0.081863 0.383688 0.409569 O\n0.827705 0.301825 0.418137 O\n0.090432 0.116312 0.418138 O\n0.590432 0.672294 0.474120 O\n0.383688 0.801826 0.474120 O\n0.616312 0.198175 0.525880 O\n0.409569 0.327707 0.525881 O\n0.172295 0.698175 0.581862 O\n0.909569 0.883688 0.581862 O\n0.172294 0.974119 0.590431 O\n0.918137 0.616312 0.590432 O\n0.698175 0.025880 0.616312 O\n0.418138 0.590432 0.616313 O\n0.081862 0.198174 0.672294 O\n0.090432 0.474120 0.672295 O\n0.525880 0.116312 0.698175 O\n0.672294 0.581862 0.698175 O\n0.418138 0.327706 0.801826 O\n0.883688 0.474120 0.801826 O\n0.801826 0.918137 0.827705 O\n0.525881 0.909569 0.827707 O\n0.974120 0.301826 0.883688 O\n0.409569 0.581863 0.883688 O\n0.025880 0.827705 0.909568 O\n0.383688 0.081862 0.909569 O\n0.116311 0.090432 0.918137 O\n0.301826 0.827706 0.918138 O\n0.801826 0.383688 0.974119 O\n0.672295 0.590432 0.974120 O\n0.000000 0.000000 0.000000 Te\n0.500001 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500001 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.500001 Te\n0.500001 0.500001 0.500001 Te\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Li",
"O",
"Te"
],
"chemical_system": "Eu-Li-O-Te",
"density": 6.190900050498255,
"density_atomic": 0.0807060434993094,
"volume": 991.2516650712106,
"volume_molar": 7.461821319554007,
"formula_full": "Li12 Eu12 Te8 O48",
"formula_reduced": "Li3Eu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.16211185773559,
"spacegroup": 230
},
{
"id": "oqmd-1282629",
"created_at": "2022-09-04T15:42:24.583799Z",
"updated_at": "2022-09-04T15:42:24.583827Z",
"structure_string": "Li12 Nb12 Te8 O48\n1.0\n10.066445 0.000000 0.000000\n-3.355482 9.490736 0.000000\n-3.355482 -4.745368 8.219218\nLi Nb O Te\n12 12 48 8\ndirect\n0.750000 0.375000 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.874999 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\n0.375000 0.250000 0.125000 Nb\n0.250000 0.875000 0.125000 Nb\n0.875000 0.125000 0.250000 Nb\n0.375000 0.625000 0.250000 Nb\n0.125000 0.750000 0.375000 Nb\n0.750000 0.625000 0.375000 Nb\n0.874999 0.250000 0.625000 Nb\n0.250000 0.375000 0.625000 Nb\n0.625000 0.375000 0.750000 Nb\n0.125000 0.875000 0.750000 Nb\n0.750000 0.125000 0.875000 Nb\n0.625000 0.750000 0.875000 Nb\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 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Nb",
"O",
"Te"
],
"chemical_system": "Li-Nb-O-Te",
"density": 6.316391550664031,
"density_atomic": 0.10187871757150846,
"volume": 785.2474187638667,
"volume_molar": 5.911088109028338,
"formula_full": "Li12 Nb12 Te8 O48",
"formula_reduced": "Li3Nb3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.95216595261059,
"spacegroup": 230
},
{
"id": "oqmd-1282695",
"created_at": "2022-09-04T15:42:24.750336Z",
"updated_at": "2022-09-04T15:42:24.750362Z",
"structure_string": "Li12 V12 Se8 O48\n1.0\n-5.788041 5.788041 5.788041\n5.788041 -5.788041 5.788041\n5.788041 5.788041 -5.788041\nLi O Se V\n12 48 8 12\ndirect\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\n0.644345 0.157786 0.002069 O\n0.857724 0.844284 0.002069 O\n0.357724 0.355655 0.013441 O\n0.155716 0.657786 0.013441 O\n0.486559 0.144345 0.142276 O\n0.155716 0.997931 0.142276 O\n0.142276 0.486559 0.144345 O\n0.502069 0.657786 0.144345 O\n0.657786 0.013441 0.155716 O\n0.997931 0.142276 0.155716 O\n0.655716 0.513441 0.157786 O\n0.002069 0.644345 0.157786 O\n0.855655 0.497931 0.342214 O\n0.986559 0.844284 0.342214 O\n0.357724 0.502069 0.344284 O\n0.486559 0.842214 0.344284 O\n0.013441 0.357724 0.355655 O\n0.842214 0.997931 0.355655 O\n0.355655 0.013441 0.357724 O\n0.502069 0.344284 0.357724 O\n0.144345 0.142276 0.486559 O\n0.842214 0.344284 0.486559 O\n0.655716 0.642276 0.497931 O\n0.342214 0.855655 0.497931 O\n0.657786 0.144345 0.502069 O\n0.344284 0.357724 0.502069 O\n0.157786 0.655716 0.513441 O\n0.855655 0.857724 0.513441 O\n0.497931 0.655716 0.642276 O\n0.644345 0.986559 0.642276 O\n0.157786 0.002069 0.644345 O\n0.986559 0.642276 0.644345 O\n0.513441 0.157786 0.655716 O\n0.642276 0.497931 0.655716 O\n0.013441 0.155716 0.657786 O\n0.144345 0.502069 0.657786 O\n0.997931 0.355655 0.842214 O\n0.344284 0.486559 0.842214 O\n0.002069 0.857724 0.844284 O\n0.342214 0.986559 0.844284 O\n0.497931 0.342214 0.855655 O\n0.857724 0.513441 0.855655 O\n0.844284 0.002069 0.857724 O\n0.513441 0.855655 0.857724 O\n0.844284 0.342214 0.986559 O\n0.642276 0.644345 0.986559 O\n0.142276 0.155716 0.997931 O\n0.355655 0.842214 0.997931 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 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.250000 0.375000 0.125000 V\n0.375000 0.750000 0.125000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.250000 V\n0.750000 0.125000 0.375000 V\n0.125000 0.250000 0.375000 V\n0.875000 0.750000 0.625000 V\n0.250000 0.875000 0.625000 V\n0.125000 0.375000 0.750000 V\n0.625000 0.875000 0.750000 V\n0.625000 0.250000 0.875000 V\n0.750000 0.625000 0.875000 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Se",
"V"
],
"chemical_system": "Li-O-Se-V",
"density": 4.483539589413257,
"density_atomic": 0.1031419170621227,
"volume": 775.6303380692037,
"volume_molar": 5.838693841973915,
"formula_full": "Li12 V12 Se8 O48",
"formula_reduced": "Li3V3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.75478426181994,
"spacegroup": 230
},
{
"id": "oqmd-675355",
"created_at": "2022-09-04T15:16:19.423498Z",
"updated_at": "2022-09-04T15:16:19.423527Z",
"structure_string": "Li12 Mo12 Se8 O48\n1.0\n5.838318 5.838318 5.838318\n-5.838318 5.838318 -5.838318\n-5.838318 -5.838318 5.838318\nLi Mo O Se\n12 12 48 8\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\n0.750000 0.875000 0.625000 Li\n0.375000 0.750000 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\n0.375000 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\n0.750000 0.625000 0.375000 Mo\n0.125000 0.750000 0.375000 Mo\n0.250000 0.375000 0.625000 Mo\n0.875000 0.250000 0.625000 Mo\n0.625000 0.375000 0.750000 Mo\n0.125000 0.875000 0.750000 Mo\n0.750000 0.125000 0.875000 Mo\n0.625000 0.750000 0.875000 Mo\n0.320912 0.413939 0.046043 O\n0.225132 0.632104 0.046043 O\n0.953957 0.179088 0.086061 O\n0.632104 0.906973 0.086061 O\n0.725132 0.179088 0.093028 O\n0.867896 0.913939 0.093028 O\n0.586061 0.406973 0.132104 O\n0.046043 0.725132 0.132104 O\n0.453957 0.086061 0.179088 O\n0.225132 0.093028 0.179088 O\n0.132104 0.546043 0.225132 O\n0.593028 0.679089 0.225132 O\n0.320912 0.406973 0.274869 O\n0.453957 0.867896 0.274869 O\n0.913939 0.546043 0.320912 O\n0.906973 0.774869 0.320912 O\n0.593028 0.413939 0.367896 O\n0.274869 0.953957 0.367896 O\n0.086061 0.132104 0.406973 O\n0.820912 0.274869 0.406973 O\n0.820911 0.046043 0.413939 O\n0.093028 0.367896 0.413939 O\n0.586061 0.679089 0.453957 O\n0.367896 0.774869 0.453957 O\n0.632104 0.225132 0.546043 O\n0.413939 0.320912 0.546043 O\n0.906973 0.632104 0.586061 O\n0.179088 0.953957 0.586061 O\n0.179088 0.725131 0.593027 O\n0.913939 0.867896 0.593028 O\n0.725132 0.046043 0.632104 O\n0.406973 0.586061 0.632104 O\n0.093028 0.225132 0.679089 O\n0.086061 0.453957 0.679089 O\n0.546043 0.132104 0.725131 O\n0.679089 0.593028 0.725132 O\n0.867896 0.453957 0.774868 O\n0.406973 0.320912 0.774869 O\n0.546043 0.913939 0.820911 O\n0.774869 0.906973 0.820912 O\n0.953956 0.274869 0.867896 O\n0.413939 0.593028 0.867896 O\n0.132104 0.086061 0.906973 O\n0.274869 0.820912 0.906973 O\n0.367895 0.093028 0.913939 O\n0.046043 0.820911 0.913939 O\n0.774869 0.367896 0.953957 O\n0.679089 0.586061 0.953957 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 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mo",
"O",
"Se"
],
"chemical_system": "Li-Mo-O-Se",
"density": 5.495135900579248,
"density_atomic": 0.10050016080658208,
"volume": 796.0186268155755,
"volume_molar": 5.992170272831632,
"formula_full": "Li12 Mo12 Se8 O48",
"formula_reduced": "Li3Mo3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.53044724977725,
"spacegroup": 230
},
{
"id": "oqmd-1350707",
"created_at": "2022-09-04T15:46:57.977029Z",
"updated_at": "2022-09-04T15:46:57.977048Z",
"structure_string": "Eu12 Re12 Mo8 N48\n1.0\n-6.445356 6.445356 6.445356\n6.445356 -6.445356 6.445356\n6.445356 6.445356 -6.445356\nEu Mo N Re\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\n0.875001 0.625000 0.250000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.875001 0.750000 0.625000 Eu\n0.250000 0.875001 0.625000 Eu\n0.125000 0.375000 0.750000 Eu\n0.625000 0.875001 0.750000 Eu\n0.625000 0.250000 0.875001 Eu\n0.750000 0.625000 0.875001 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\n0.192591 0.110952 0.008200 N\n0.315609 0.897248 0.008200 N\n0.889049 0.397248 0.081639 N\n0.692590 0.684390 0.081639 N\n0.610952 0.418361 0.102752 N\n0.991801 0.684391 0.102752 N\n0.602752 0.918360 0.110951 N\n0.008200 0.192591 0.110952 N\n0.192591 0.581639 0.184391 N\n0.491801 0.602753 0.184391 N\n0.110952 0.008200 0.192591 N\n0.581639 0.184391 0.192591 N\n0.491801 0.389048 0.307410 N\n0.315609 0.918361 0.307410 N\n0.918361 0.307410 0.315609 N\n0.897248 0.008200 0.315609 N\n0.307410 0.491801 0.389048 N\n0.581639 0.897248 0.389048 N\n0.815609 0.508199 0.397248 N\n0.081639 0.889049 0.397248 N\n0.102752 0.610952 0.418361 N\n0.815609 0.807410 0.418361 N\n0.389048 0.307410 0.491801 N\n0.602753 0.184391 0.491801 N\n0.610951 0.692590 0.508199 N\n0.397248 0.815609 0.508199 N\n0.184391 0.192591 0.581639 N\n0.897248 0.389048 0.581639 N\n0.918360 0.110951 0.602752 N\n0.184391 0.491801 0.602753 N\n0.692590 0.508199 0.610951 N\n0.418361 0.102752 0.610952 N\n0.081639 0.692590 0.684390 N\n0.102752 0.991801 0.684391 N\n0.684390 0.081639 0.692590 N\n0.508199 0.610951 0.692590 N\n0.418361 0.815609 0.807410 N\n0.889049 0.991801 0.807410 N\n0.508199 0.397248 0.815609 N\n0.807410 0.418361 0.815609 N\n0.397248 0.081639 0.889049 N\n0.991801 0.807410 0.889049 N\n0.008200 0.315609 0.897248 N\n0.389048 0.581639 0.897248 N\n0.110951 0.602752 0.918360 N\n0.307410 0.315609 0.918361 N\n0.684391 0.102752 0.991801 N\n0.807410 0.889049 0.991801 N\n0.875001 0.250000 0.125000 Re\n0.750000 0.875000 0.125000 Re\n0.625000 0.375000 0.250000 Re\n0.125000 0.875001 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\n0.125000 0.750000 0.875000 Re\n0.250000 0.125000 0.875001 Re\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Mo",
"N",
"Re"
],
"chemical_system": "Eu-Mo-N-Re",
"density": 8.524024845860486,
"density_atomic": 0.07469461028674503,
"volume": 1071.027744744743,
"volume_molar": 8.06234979589774,
"formula_full": "Eu12 Re12 Mo8 N48",
"formula_reduced": "Eu3Re3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.657369192581102,
"spacegroup": 230
},
{
"id": "oqmd-1282582",
"created_at": "2022-09-04T15:42:24.503575Z",
"updated_at": "2022-09-04T15:42:24.503595Z",
"structure_string": "Li12 Ga12 Te8 O48\n1.0\n-6.119467 6.119467 6.119467\n6.119467 -6.119467 6.119467\n6.119467 6.119467 -6.119467\nGa Li O Te\n12 12 48 8\ndirect\n0.250000 0.375000 0.125000 Ga\n0.375000 0.750000 0.125000 Ga\n0.375000 0.125000 0.250000 Ga\n0.875000 0.625000 0.250000 Ga\n0.750000 0.125000 0.375000 Ga\n0.125000 0.250000 0.375000 Ga\n0.875000 0.750000 0.625000 Ga\n0.250000 0.875000 0.625000 Ga\n0.125000 0.375000 0.750000 Ga\n0.625000 0.875000 0.750000 Ga\n0.625000 0.250000 0.875000 Ga\n0.750000 0.625000 0.875000 Ga\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\n0.644345 0.157786 0.002069 O\n0.857724 0.844284 0.002069 O\n0.357724 0.355655 0.013441 O\n0.155716 0.657786 0.013441 O\n0.486559 0.144345 0.142276 O\n0.155716 0.997931 0.142276 O\n0.142276 0.486559 0.144345 O\n0.502069 0.657786 0.144345 O\n0.657786 0.013441 0.155716 O\n0.997931 0.142276 0.155716 O\n0.655716 0.513441 0.157786 O\n0.002069 0.644345 0.157786 O\n0.855655 0.497931 0.342214 O\n0.986559 0.844284 0.342214 O\n0.357724 0.502069 0.344284 O\n0.486559 0.842214 0.344284 O\n0.013441 0.357724 0.355655 O\n0.842214 0.997931 0.355655 O\n0.355655 0.013441 0.357724 O\n0.502069 0.344284 0.357724 O\n0.144345 0.142276 0.486559 O\n0.842214 0.344284 0.486559 O\n0.655716 0.642276 0.497931 O\n0.342214 0.855655 0.497931 O\n0.657786 0.144345 0.502069 O\n0.344284 0.357724 0.502069 O\n0.157786 0.655716 0.513441 O\n0.855655 0.857724 0.513441 O\n0.497931 0.655716 0.642276 O\n0.644345 0.986559 0.642276 O\n0.157786 0.002069 0.644345 O\n0.986559 0.642276 0.644345 O\n0.513441 0.157786 0.655716 O\n0.642276 0.497931 0.655716 O\n0.013441 0.155716 0.657786 O\n0.144345 0.502069 0.657786 O\n0.997931 0.355655 0.842214 O\n0.344284 0.486559 0.842214 O\n0.002069 0.857724 0.844284 O\n0.342214 0.986559 0.844284 O\n0.497931 0.342214 0.855655 O\n0.857724 0.513441 0.855655 O\n0.844284 0.002069 0.857724 O\n0.513441 0.855655 0.857724 O\n0.844284 0.342214 0.986559 O\n0.642276 0.644345 0.986559 O\n0.142276 0.155716 0.997931 O\n0.355655 0.842214 0.997931 O\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Li",
"O",
"Te"
],
"chemical_system": "Ga-Li-O-Te",
"density": 4.9069937799842345,
"density_atomic": 0.08727486872629624,
"volume": 916.6441745204907,
"volume_molar": 6.9002003072455,
"formula_full": "Li12 Ga12 Te8 O48",
"formula_reduced": "Li3Ga3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.81102946648559,
"spacegroup": 230
},
{
"id": "oqmd-675334",
"created_at": "2022-09-04T15:16:19.358931Z",
"updated_at": "2022-09-04T15:16:19.358961Z",
"structure_string": "Li12 Ga12 Mo8 O48\n1.0\n5.797669 5.797669 5.797669\n-5.797669 5.797669 -5.797669\n-5.797669 -5.797669 5.797669\nGa Li Mo O\n12 12 8 48\ndirect\n0.375000 0.250000 0.125000 Ga\n0.250000 0.875000 0.125000 Ga\n0.375000 0.625000 0.250000 Ga\n0.875000 0.125000 0.250000 Ga\n0.750000 0.625000 0.375000 Ga\n0.124999 0.750000 0.375000 Ga\n0.250000 0.375000 0.625000 Ga\n0.875000 0.250000 0.625000 Ga\n0.625000 0.375000 0.750000 Ga\n0.125000 0.875000 0.750000 Ga\n0.750000 0.125000 0.875000 Ga\n0.625000 0.750000 0.875000 Ga\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\n0.000000 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\n0.218651 0.618529 0.039656 O\n0.321006 0.421128 0.039656 O\n0.960344 0.178994 0.078872 O\n0.618529 0.899878 0.078873 O\n0.718651 0.178995 0.100122 O\n0.881472 0.921128 0.100122 O\n0.578872 0.399878 0.118529 O\n0.039656 0.718651 0.118529 O\n0.218651 0.100122 0.178994 O\n0.460345 0.078873 0.178995 O\n0.118529 0.539656 0.218651 O\n0.600122 0.678994 0.218651 O\n0.321005 0.399878 0.281349 O\n0.460344 0.881472 0.281349 O\n0.899878 0.781349 0.321005 O\n0.921127 0.539656 0.321006 O\n0.600122 0.421127 0.381471 O\n0.281349 0.960344 0.381471 O\n0.078873 0.118529 0.399878 O\n0.821006 0.281349 0.399878 O\n0.821005 0.039656 0.421127 O\n0.100122 0.381471 0.421128 O\n0.381471 0.781349 0.460344 O\n0.578873 0.678995 0.460345 O\n0.421127 0.321005 0.539656 O\n0.618529 0.218651 0.539657 O\n0.899878 0.618529 0.578872 O\n0.178995 0.960345 0.578873 O\n0.178994 0.718650 0.600121 O\n0.921127 0.881472 0.600122 O\n0.718651 0.039656 0.618529 O\n0.399878 0.578873 0.618529 O\n0.078872 0.460344 0.678994 O\n0.100122 0.218651 0.678995 O\n0.539656 0.118529 0.718650 O\n0.678995 0.600122 0.718651 O\n0.399878 0.321006 0.781349 O\n0.881472 0.460345 0.781349 O\n0.539656 0.921127 0.821005 O\n0.781349 0.899878 0.821006 O\n0.960344 0.281349 0.881471 O\n0.421128 0.600122 0.881472 O\n0.281349 0.821005 0.899878 O\n0.118529 0.078872 0.899878 O\n0.381471 0.100122 0.921127 O\n0.039656 0.821006 0.921128 O\n0.678994 0.578872 0.960344 O\n0.781349 0.381471 0.960345 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Li",
"Mo",
"O"
],
"chemical_system": "Ga-Li-Mo-O",
"density": 5.23072125781749,
"density_atomic": 0.10262891666629836,
"volume": 779.5074000451831,
"volume_molar": 5.867879108167154,
"formula_full": "Li12 Ga12 Mo8 O48",
"formula_reduced": "Li3Ga3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.78274186215225,
"spacegroup": 230
},
{
"id": "oqmd-1038968",
"created_at": "2022-09-04T15:31:15.714093Z",
"updated_at": "2022-09-04T15:31:15.714119Z",
"structure_string": "Ac8 Hg12 Au12 O48\n1.0\n6.736824 6.736824 6.736824\n-6.736824 6.736824 -6.736824\n-6.736824 -6.736824 6.736824\nAc Au Hg O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.000000 0.000000 Ac\n0.000000 0.500000 0.000000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.000000 0.500000 0.500000 Ac\n0.500000 0.500000 0.500000 Ac\n0.375000 0.250000 0.125000 Au\n0.250000 0.875000 0.125000 Au\n0.875000 0.125000 0.250000 Au\n0.375000 0.625000 0.250000 Au\n0.125000 0.750000 0.374999 Au\n0.750000 0.625000 0.375000 Au\n0.875000 0.250000 0.625000 Au\n0.250000 0.375000 0.625000 Au\n0.625000 0.375000 0.750000 Au\n0.125000 0.875001 0.750000 Au\n0.625000 0.750000 0.875000 Au\n0.750000 0.125000 0.875001 Au\n0.750000 0.374999 0.125000 Hg\n0.875001 0.750000 0.125000 Hg\n0.125000 0.375000 0.250000 Hg\n0.625000 0.875000 0.250000 Hg\n0.250000 0.125000 0.375000 Hg\n0.625000 0.250000 0.375000 Hg\n0.375000 0.750000 0.625000 Hg\n0.750000 0.875000 0.625000 Hg\n0.374999 0.125000 0.750000 Hg\n0.875000 0.625000 0.750000 Hg\n0.125000 0.250000 0.875000 Hg\n0.250000 0.625000 0.875000 Hg\n0.930852 0.177639 0.049188 O\n0.618337 0.871549 0.049189 O\n0.246787 0.618336 0.069147 O\n0.322360 0.450813 0.069148 O\n0.549188 0.371547 0.118335 O\n0.069148 0.746787 0.118336 O\n0.746787 0.177640 0.128451 O\n0.881665 0.950812 0.128453 O\n0.430853 0.049189 0.177640 O\n0.246788 0.128453 0.177641 O\n0.118336 0.569147 0.246788 O\n0.628452 0.677640 0.246788 O\n0.430851 0.881664 0.253212 O\n0.322360 0.371549 0.253213 O\n0.950812 0.569147 0.322360 O\n0.871548 0.753212 0.322360 O\n0.822360 0.253212 0.371547 O\n0.049189 0.118336 0.371549 O\n0.628451 0.450811 0.381664 O\n0.253212 0.930852 0.381664 O\n0.549189 0.677640 0.430853 O\n0.381665 0.753212 0.430853 O\n0.822360 0.069147 0.450811 O\n0.128453 0.381665 0.450813 O\n0.871548 0.618336 0.549188 O\n0.177640 0.930852 0.549188 O\n0.450811 0.322360 0.569147 O\n0.618336 0.246788 0.569148 O\n0.746788 0.069148 0.618335 O\n0.371549 0.549189 0.618336 O\n0.950812 0.881664 0.628451 O\n0.177641 0.746788 0.628453 O\n0.128451 0.246787 0.677640 O\n0.049188 0.430851 0.677640 O\n0.677640 0.628451 0.746787 O\n0.569147 0.118335 0.746788 O\n0.371547 0.322360 0.753212 O\n0.881664 0.430853 0.753213 O\n0.753212 0.871548 0.822360 O\n0.569147 0.950812 0.822360 O\n0.118335 0.049188 0.871548 O\n0.253213 0.822360 0.871549 O\n0.930853 0.253213 0.881664 O\n0.450813 0.628452 0.881664 O\n0.753212 0.381664 0.930852 O\n0.677640 0.549188 0.930852 O\n0.381664 0.128451 0.950812 O\n0.069148 0.822359 0.950812 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ac",
"Au",
"Hg",
"O"
],
"chemical_system": "Ac-Au-Hg-O",
"density": 9.985860922506127,
"density_atomic": 0.06541304875359288,
"volume": 1222.9975750152742,
"volume_molar": 9.2063294323508,
"formula_full": "Ac8 Hg12 Au12 O48",
"formula_reduced": "Ac2Hg3(AuO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.696186794272193,
"spacegroup": 230
}
]
}