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=95",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=93",
"results": [
{
"id": "oqmd-675476",
"created_at": "2022-09-04T15:16:16.954217Z",
"updated_at": "2022-09-04T15:16:16.954246Z",
"structure_string": "Li12 Y12 Ta8 O48\n1.0\n6.159170 6.159170 6.159170\n-6.159170 6.159170 -6.159170\n-6.159170 -6.159170 6.159170\nLi O Ta Y\n12 48 8 12\ndirect\n0.875000 0.750000 0.125000 Li\n0.750000 0.375000 0.125001 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625001 0.250000 0.375000 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875000 0.625001 Li\n0.375000 0.125001 0.750000 Li\n0.875000 0.625001 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.324229 0.409866 0.031120 O\n0.206892 0.621253 0.031120 O\n0.878746 0.909866 0.085637 O\n0.706892 0.175771 0.085638 O\n0.621253 0.914362 0.090133 O\n0.968880 0.175771 0.090134 O\n0.031120 0.706892 0.121253 O\n0.590134 0.414363 0.121254 O\n0.206892 0.085637 0.175771 O\n0.468880 0.090133 0.175771 O\n0.121253 0.531120 0.206892 O\n0.585637 0.675771 0.206892 O\n0.324229 0.414362 0.293108 O\n0.468880 0.878746 0.293108 O\n0.909866 0.531120 0.324229 O\n0.914362 0.793108 0.324229 O\n0.293108 0.968880 0.378746 O\n0.585638 0.409867 0.378747 O\n0.085637 0.378746 0.409866 O\n0.824229 0.031120 0.409867 O\n0.090133 0.121253 0.414362 O\n0.824229 0.293108 0.414363 O\n0.590133 0.675771 0.468880 O\n0.378746 0.793108 0.468880 O\n0.621254 0.206892 0.531120 O\n0.409867 0.324229 0.531120 O\n0.175771 0.706892 0.585637 O\n0.909867 0.878747 0.585638 O\n0.175771 0.968880 0.590133 O\n0.914363 0.621254 0.590134 O\n0.414362 0.590133 0.621253 O\n0.706892 0.031120 0.621254 O\n0.085638 0.206892 0.675771 O\n0.090134 0.468880 0.675771 O\n0.531120 0.121254 0.706892 O\n0.675771 0.585638 0.706892 O\n0.414363 0.324229 0.793108 O\n0.878747 0.468880 0.793108 O\n0.531120 0.909867 0.824229 O\n0.793108 0.914363 0.824229 O\n0.409866 0.585637 0.878746 O\n0.968880 0.293108 0.878747 O\n0.031120 0.824229 0.909866 O\n0.378747 0.085638 0.909867 O\n0.293108 0.824229 0.914362 O\n0.121254 0.090134 0.914363 O\n0.793108 0.378747 0.968880 O\n0.675771 0.590134 0.968880 O\n0.000000 0.000000 0.000000 Ta\n0.500001 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500001 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500001 Ta\n0.500001 0.500001 0.500001 Ta\n0.375000 0.250000 0.125000 Y\n0.250000 0.875000 0.125000 Y\n0.875000 0.125000 0.250000 Y\n0.375000 0.625001 0.250000 Y\n0.750000 0.625000 0.375000 Y\n0.125001 0.750000 0.375000 Y\n0.875000 0.250000 0.625000 Y\n0.250000 0.375000 0.625001 Y\n0.625000 0.375000 0.750000 Y\n0.125000 0.875000 0.750000 Y\n0.750000 0.125000 0.875000 Y\n0.625001 0.750000 0.875000 Y\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Ta",
"Y"
],
"chemical_system": "Li-O-Ta-Y",
"density": 5.979984473794049,
"density_atomic": 0.08559796144026294,
"volume": 934.6016967452007,
"volume_molar": 7.035378715418042,
"formula_full": "Li12 Y12 Ta8 O48",
"formula_reduced": "Li3Y3Ta2O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.01356380865225,
"spacegroup": 230
},
{
"id": "oqmd-675395",
"created_at": "2022-09-04T15:16:16.520911Z",
"updated_at": "2022-09-04T15:16:16.520944Z",
"structure_string": "Li12 V12 Se8 O48\n1.0\n5.696435 5.696435 5.696435\n-5.696435 5.696435 -5.696435\n-5.696435 -5.696435 5.696435\nLi O Se V\n12 48 8 12\ndirect\n0.750000 0.374999 0.125000 Li\n0.875000 0.750000 0.125000 Li\n0.125000 0.375000 0.250000 Li\n0.625000 0.875000 0.250000 Li\n0.250000 0.125000 0.375000 Li\n0.625001 0.250000 0.375000 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875000 0.625001 Li\n0.374999 0.125000 0.750000 Li\n0.875000 0.625001 0.750000 Li\n0.125000 0.249999 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.206596 0.618713 0.033951 O\n0.327356 0.415239 0.033952 O\n0.966049 0.172645 0.084761 O\n0.618713 0.912118 0.084762 O\n0.881286 0.915238 0.087882 O\n0.706596 0.172645 0.087883 O\n0.033951 0.706596 0.118713 O\n0.584761 0.412117 0.118714 O\n0.206596 0.087882 0.172644 O\n0.466049 0.084762 0.172645 O\n0.118713 0.533951 0.206596 O\n0.587883 0.672645 0.206596 O\n0.327356 0.412117 0.293405 O\n0.466049 0.881288 0.293405 O\n0.912117 0.793404 0.327356 O\n0.915239 0.533952 0.327356 O\n0.587883 0.415239 0.381288 O\n0.293404 0.966049 0.381288 O\n0.084762 0.118713 0.412117 O\n0.827356 0.293405 0.412117 O\n0.087882 0.381287 0.415239 O\n0.827356 0.033951 0.415239 O\n0.381287 0.793404 0.466048 O\n0.584762 0.672645 0.466049 O\n0.618713 0.206596 0.533951 O\n0.415239 0.327356 0.533951 O\n0.912117 0.618713 0.584761 O\n0.172645 0.966049 0.584761 O\n0.172644 0.706596 0.587883 O\n0.915239 0.881288 0.587883 O\n0.412117 0.584762 0.618713 O\n0.706596 0.033952 0.618714 O\n0.087883 0.206596 0.672645 O\n0.084762 0.466049 0.672645 O\n0.533952 0.118714 0.706596 O\n0.672645 0.587883 0.706596 O\n0.412117 0.327356 0.793404 O\n0.881288 0.466049 0.793405 O\n0.793404 0.912117 0.827356 O\n0.533951 0.915239 0.827356 O\n0.966049 0.293405 0.881287 O\n0.415239 0.587883 0.881288 O\n0.118713 0.084761 0.912117 O\n0.293405 0.827356 0.912118 O\n0.033952 0.827356 0.915238 O\n0.381288 0.087883 0.915239 O\n0.793404 0.381288 0.966049 O\n0.672645 0.584761 0.966049 O\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.375000 0.250000 0.125000 V\n0.249999 0.875000 0.125000 V\n0.875000 0.125000 0.249999 V\n0.375000 0.625001 0.250000 V\n0.125000 0.750000 0.374999 V\n0.750000 0.625000 0.375000 V\n0.875000 0.250000 0.625000 V\n0.250000 0.375000 0.625001 V\n0.625000 0.375000 0.750000 V\n0.125000 0.875000 0.750000 V\n0.750000 0.125000 0.875000 V\n0.625001 0.750000 0.875000 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Se",
"V"
],
"chemical_system": "Li-O-Se-V",
"density": 4.70333991597137,
"density_atomic": 0.10819832988060549,
"volume": 739.3829469297564,
"volume_molar": 5.565835227443253,
"formula_full": "Li12 V12 Se8 O48",
"formula_reduced": "Li3V3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.79749416506994,
"spacegroup": 230
},
{
"id": "oqmd-1350506",
"created_at": "2022-09-04T15:46:57.162572Z",
"updated_at": "2022-09-04T15:46:57.162602Z",
"structure_string": "Yb12 Ta12 Re8 N48\n1.0\n-6.387203 6.387203 6.387203\n6.387203 -6.387203 6.387203\n6.387203 6.387203 -6.387203\nN Re Ta Yb\n48 8 12 12\ndirect\n0.194095 0.111131 0.019273 N\n0.325178 0.908142 0.019273 N\n0.888869 0.408142 0.082964 N\n0.694095 0.674822 0.082964 N\n0.980727 0.674822 0.091858 N\n0.611131 0.417035 0.091858 N\n0.591858 0.917035 0.111131 N\n0.019273 0.194095 0.111131 N\n0.194095 0.582964 0.174822 N\n0.480727 0.591858 0.174822 N\n0.111131 0.019273 0.194095 N\n0.582964 0.174822 0.194095 N\n0.325178 0.917035 0.305905 N\n0.480727 0.388869 0.305905 N\n0.917035 0.305905 0.325178 N\n0.908142 0.019273 0.325178 N\n0.305905 0.480727 0.388869 N\n0.582964 0.908142 0.388869 N\n0.825177 0.519273 0.408142 N\n0.082964 0.888869 0.408142 N\n0.825177 0.805904 0.417035 N\n0.091858 0.611131 0.417035 N\n0.591858 0.174822 0.480727 N\n0.388869 0.305905 0.480727 N\n0.611131 0.694095 0.519273 N\n0.408142 0.825177 0.519273 N\n0.174822 0.194095 0.582964 N\n0.908142 0.388869 0.582964 N\n0.917035 0.111131 0.591858 N\n0.174822 0.480727 0.591858 N\n0.417035 0.091858 0.611131 N\n0.694095 0.519273 0.611131 N\n0.082964 0.694095 0.674822 N\n0.091858 0.980727 0.674822 N\n0.674822 0.082964 0.694095 N\n0.519273 0.611131 0.694095 N\n0.417035 0.825177 0.805904 N\n0.888869 0.980727 0.805904 N\n0.519273 0.408142 0.825177 N\n0.805904 0.417035 0.825177 N\n0.408142 0.082964 0.888869 N\n0.980727 0.805904 0.888869 N\n0.019273 0.325178 0.908142 N\n0.388869 0.582964 0.908142 N\n0.305905 0.325178 0.917035 N\n0.111131 0.591858 0.917035 N\n0.674822 0.091858 0.980727 N\n0.805904 0.888869 0.980727 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\n0.875000 0.250000 0.125000 Ta\n0.750000 0.875000 0.125000 Ta\n0.625000 0.375000 0.250000 Ta\n0.125000 0.875000 0.250000 Ta\n0.250000 0.625000 0.375000 Ta\n0.625000 0.750000 0.375000 Ta\n0.375000 0.250000 0.625000 Ta\n0.750000 0.375000 0.625000 Ta\n0.875000 0.125000 0.750000 Ta\n0.375000 0.625000 0.750000 Ta\n0.125000 0.750000 0.875000 Ta\n0.250000 0.125000 0.875000 Ta\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": [
"N",
"Re",
"Ta",
"Yb"
],
"chemical_system": "N-Re-Ta-Yb",
"density": 10.211830700746257,
"density_atomic": 0.07675343801006543,
"volume": 1042.2985871917401,
"volume_molar": 7.846086007522242,
"formula_full": "Yb12 Ta12 Re8 N48",
"formula_reduced": "Yb3Ta3(ReN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.712428615456103,
"spacegroup": 230
},
{
"id": "oqmd-1277441",
"created_at": "2022-09-04T15:42:01.740244Z",
"updated_at": "2022-09-04T15:42:01.740275Z",
"structure_string": "Na12 Ga8 As12 O48\n1.0\n-6.278732 6.278732 6.278732\n6.278732 -6.278732 6.278732\n6.278732 6.278732 -6.278732\nAs Ga Na O\n12 8 12 48\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\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.250000 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\n",
"nsites": 80,
"nelements": 4,
"elements": [
"As",
"Ga",
"Na",
"O"
],
"chemical_system": "As-Ga-Na-O",
"density": 4.194048115149255,
"density_atomic": 0.0808005202900887,
"volume": 990.0926344630617,
"volume_molar": 7.45309651271973,
"formula_full": "Na12 Ga8 As12 O48",
"formula_reduced": "Na3Ga2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.859594207905,
"spacegroup": 230
},
{
"id": "oqmd-1038162",
"created_at": "2022-09-04T15:30:57.749060Z",
"updated_at": "2022-09-04T15:30:57.749085Z",
"structure_string": "Eu8 Ni12 Ag12 O48\n1.0\n6.380779 6.380779 6.380779\n-6.380779 6.380779 -6.380779\n-6.380779 -6.380779 6.380779\nAg Eu Ni O\n12 8 12 48\ndirect\n0.875000 0.750000 0.125000 Ag\n0.750000 0.375000 0.125001 Ag\n0.125000 0.375000 0.250001 Ag\n0.625000 0.875001 0.250001 Ag\n0.625000 0.250001 0.375000 Ag\n0.250001 0.125000 0.375000 Ag\n0.375000 0.750000 0.624999 Ag\n0.750000 0.874999 0.625000 Ag\n0.375000 0.125001 0.750000 Ag\n0.874999 0.625000 0.750000 Ag\n0.124999 0.249998 0.874999 Ag\n0.250001 0.625000 0.875001 Ag\n0.000000 0.000000 0.000000 Eu\n0.500002 0.000000 0.000000 Eu\n0.499999 0.499999 0.000000 Eu\n0.000000 0.500002 0.000000 Eu\n0.499999 0.000000 0.499999 Eu\n0.000000 0.499999 0.499999 Eu\n0.000000 0.000000 0.500002 Eu\n0.500002 0.500002 0.500002 Eu\n0.249998 0.874999 0.124999 Ni\n0.375000 0.250001 0.125000 Ni\n0.874999 0.124999 0.249998 Ni\n0.375000 0.625000 0.250001 Ni\n0.125001 0.750000 0.375000 Ni\n0.750000 0.624999 0.375000 Ni\n0.875001 0.250001 0.625000 Ni\n0.250001 0.375000 0.625000 Ni\n0.624999 0.375000 0.750000 Ni\n0.125000 0.875000 0.750000 Ni\n0.625000 0.750000 0.874999 Ni\n0.750000 0.125000 0.875000 Ni\n0.751904 0.174836 0.073092 O\n0.821189 0.898257 0.073092 O\n0.325164 0.398256 0.077068 O\n0.251904 0.678812 0.077068 O\n0.678811 0.926908 0.101743 O\n0.922931 0.174835 0.101744 O\n0.422931 0.101743 0.174834 O\n0.251903 0.073092 0.174835 O\n0.601743 0.426908 0.178811 O\n0.077069 0.751904 0.178813 O\n0.422931 0.821187 0.248096 O\n0.325165 0.426908 0.248097 O\n0.178811 0.577068 0.251903 O\n0.573091 0.674835 0.251903 O\n0.573091 0.398257 0.321188 O\n0.248097 0.922931 0.321188 O\n0.898256 0.577068 0.325164 O\n0.926908 0.748097 0.325165 O\n0.073092 0.321188 0.398256 O\n0.825165 0.077068 0.398257 O\n0.601744 0.674835 0.422931 O\n0.321188 0.748096 0.422932 O\n0.101743 0.178811 0.426908 O\n0.825165 0.248096 0.426909 O\n0.898257 0.821188 0.573091 O\n0.174835 0.751903 0.573092 O\n0.398257 0.325165 0.577068 O\n0.678812 0.251903 0.577069 O\n0.926909 0.678812 0.601743 O\n0.174834 0.922931 0.601743 O\n0.101743 0.422931 0.674835 O\n0.073091 0.251904 0.674835 O\n0.751903 0.077068 0.678811 O\n0.426908 0.601744 0.678812 O\n0.426908 0.325164 0.748096 O\n0.821188 0.422931 0.748097 O\n0.577068 0.178811 0.751903 O\n0.674835 0.573091 0.751904 O\n0.398256 0.573091 0.821187 O\n0.922932 0.248097 0.821189 O\n0.577068 0.898257 0.825165 O\n0.748096 0.926909 0.825165 O\n0.321189 0.073092 0.898257 O\n0.077068 0.825165 0.898257 O\n0.748097 0.321188 0.922931 O\n0.674835 0.601743 0.922931 O\n0.248097 0.825165 0.926908 O\n0.178813 0.101744 0.926909 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Eu",
"Ni",
"O"
],
"chemical_system": "Ag-Eu-Ni-O",
"density": 6.363782371907915,
"density_atomic": 0.07698549148956163,
"volume": 1039.156839192838,
"volume_molar": 7.822435946669945,
"formula_full": "Eu8 Ni12 Ag12 O48",
"formula_reduced": "Eu2Ni3(AgO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.683943986492905,
"spacegroup": 230
},
{
"id": "oqmd-1350587",
"created_at": "2022-09-04T15:46:57.538835Z",
"updated_at": "2022-09-04T15:46:57.538857Z",
"structure_string": "Y12 Nb8 Re12 N48\n1.0\n-6.388777 6.388777 6.388777\n6.388777 -6.388777 6.388777\n6.388777 6.388777 -6.388777\nN Nb Re Y\n48 8 12 12\ndirect\n0.207576 0.119290 0.022021 N\n0.314446 0.902732 0.022021 N\n0.707575 0.685554 0.088286 N\n0.880711 0.402732 0.088286 N\n0.619289 0.411713 0.097268 N\n0.977979 0.685555 0.097268 N\n0.022021 0.207576 0.119290 N\n0.597268 0.911714 0.119290 N\n0.207576 0.588286 0.185554 N\n0.477979 0.597268 0.185554 N\n0.119290 0.022021 0.207576 N\n0.588286 0.185554 0.207576 N\n0.477979 0.380711 0.292425 N\n0.314445 0.911714 0.292425 N\n0.911714 0.292425 0.314445 N\n0.902732 0.022021 0.314446 N\n0.292425 0.477979 0.380711 N\n0.588286 0.902732 0.380711 N\n0.088286 0.880711 0.402732 N\n0.814445 0.522021 0.402732 N\n0.097268 0.619289 0.411713 N\n0.814446 0.792425 0.411714 N\n0.597268 0.185554 0.477979 N\n0.380711 0.292425 0.477979 N\n0.402732 0.814445 0.522021 N\n0.619290 0.707576 0.522022 N\n0.902732 0.380711 0.588286 N\n0.185554 0.207576 0.588286 N\n0.185554 0.477979 0.597268 N\n0.911714 0.119290 0.597268 N\n0.411713 0.097268 0.619289 N\n0.707576 0.522022 0.619290 N\n0.088286 0.707575 0.685554 N\n0.097268 0.977979 0.685555 N\n0.685554 0.088286 0.707575 N\n0.522022 0.619290 0.707576 N\n0.411714 0.814446 0.792425 N\n0.880711 0.977979 0.792425 N\n0.522021 0.402732 0.814445 N\n0.792425 0.411714 0.814446 N\n0.402732 0.088286 0.880711 N\n0.977979 0.792425 0.880711 N\n0.380711 0.588286 0.902732 N\n0.022021 0.314446 0.902732 N\n0.292425 0.314445 0.911714 N\n0.119290 0.597268 0.911714 N\n0.685555 0.097268 0.977979 N\n0.792425 0.880711 0.977979 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\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.750000 0.874999 0.125000 Re\n0.875000 0.250000 0.125000 Re\n0.125000 0.875000 0.250000 Re\n0.625000 0.375000 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\n0.874999 0.125000 0.750000 Re\n0.375000 0.625000 0.750000 Re\n0.125000 0.750000 0.874999 Re\n0.250000 0.125000 0.875000 Re\n0.250000 0.375000 0.125000 Y\n0.375001 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 0.375001 Y\n0.875000 0.750000 0.625000 Y\n0.250000 0.875000 0.625000 Y\n0.125000 0.375001 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": [
"N",
"Nb",
"Re",
"Y"
],
"chemical_system": "N-Nb-Re-Y",
"density": 7.509223980481891,
"density_atomic": 0.07669672285942354,
"volume": 1043.0693387855827,
"volume_molar": 7.8518879757586335,
"formula_full": "Y12 Nb8 Re12 N48",
"formula_reduced": "Y3Nb2(ReN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.835372596956104,
"spacegroup": 230
},
{
"id": "oqmd-1350568",
"created_at": "2022-09-04T15:46:56.742191Z",
"updated_at": "2022-09-04T15:46:56.742225Z",
"structure_string": "Lu12 Re8 W12 N48\n1.0\n-6.276190 6.276190 6.276190\n6.276190 -6.276190 6.276190\n6.276190 6.276190 -6.276190\nLu N Re W\n12 48 8 12\ndirect\n0.250000 0.375001 0.125000 Lu\n0.375000 0.750000 0.125000 Lu\n0.375001 0.125000 0.250000 Lu\n0.875001 0.625000 0.250000 Lu\n0.750000 0.125000 0.375000 Lu\n0.125000 0.250000 0.375001 Lu\n0.875000 0.750000 0.625000 Lu\n0.250000 0.875001 0.625000 Lu\n0.125000 0.375000 0.750000 Lu\n0.625000 0.875000 0.750000 Lu\n0.750000 0.625000 0.875000 Lu\n0.625000 0.250000 0.875001 Lu\n0.320573 0.906943 0.025629 N\n0.205058 0.118687 0.025630 N\n0.881314 0.406944 0.086371 N\n0.705057 0.679427 0.086371 N\n0.618687 0.413629 0.093056 N\n0.974371 0.679427 0.093056 N\n0.593056 0.913629 0.118686 N\n0.025630 0.205058 0.118687 N\n0.205057 0.586371 0.179427 N\n0.474371 0.593057 0.179427 N\n0.586371 0.179427 0.205057 N\n0.118687 0.025630 0.205058 N\n0.474371 0.381314 0.294943 N\n0.320573 0.913630 0.294943 N\n0.906943 0.025629 0.320573 N\n0.913630 0.294943 0.320573 N\n0.586371 0.906944 0.381314 N\n0.294943 0.474371 0.381314 N\n0.086371 0.881314 0.406944 N\n0.820573 0.525630 0.406944 N\n0.093056 0.618687 0.413629 N\n0.820573 0.794943 0.413629 N\n0.593057 0.179427 0.474371 N\n0.381314 0.294943 0.474371 N\n0.618686 0.705057 0.525629 N\n0.406944 0.820573 0.525630 N\n0.179427 0.205057 0.586371 N\n0.906944 0.381314 0.586371 N\n0.913629 0.118686 0.593056 N\n0.179427 0.474371 0.593057 N\n0.705057 0.525629 0.618686 N\n0.413629 0.093056 0.618687 N\n0.086371 0.705057 0.679427 N\n0.093056 0.974371 0.679427 N\n0.525629 0.618686 0.705057 N\n0.679427 0.086371 0.705057 N\n0.413629 0.820573 0.794943 N\n0.881315 0.974371 0.794944 N\n0.794943 0.413629 0.820573 N\n0.525630 0.406944 0.820573 N\n0.406944 0.086371 0.881314 N\n0.974371 0.794944 0.881315 N\n0.025629 0.320573 0.906943 N\n0.381314 0.586371 0.906944 N\n0.118686 0.593056 0.913629 N\n0.294943 0.320573 0.913630 N\n0.679427 0.093056 0.974371 N\n0.794944 0.881315 0.974371 N\n0.000000 0.000000 0.000000 Re\n0.500001 0.000000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.500001 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.500001 Re\n0.500001 0.500001 0.500001 Re\n0.875000 0.250000 0.124999 W\n0.750000 0.875001 0.125000 W\n0.124999 0.875000 0.250000 W\n0.625000 0.375000 0.250000 W\n0.250000 0.625000 0.375000 W\n0.625000 0.750000 0.375001 W\n0.375000 0.250000 0.625000 W\n0.750000 0.375001 0.625000 W\n0.875001 0.125000 0.750000 W\n0.375001 0.625000 0.750000 W\n0.250000 0.124999 0.875000 W\n0.125000 0.750000 0.875001 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Lu",
"N",
"Re",
"W"
],
"chemical_system": "Lu-N-Re-W",
"density": 10.860458168560717,
"density_atomic": 0.08089873821693626,
"volume": 988.8905780640704,
"volume_molar": 7.4440478216745,
"formula_full": "Lu12 Re8 W12 N48",
"formula_reduced": "Lu3Re2(WN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.751201583831104,
"spacegroup": 230
},
{
"id": "oqmd-1282618",
"created_at": "2022-09-04T15:42:24.466509Z",
"updated_at": "2022-09-04T15:42:24.466529Z",
"structure_string": "Li12 Mn8 Ru12 O48\n1.0\n7.546391 4.356911 3.080801\n-7.546391 4.356911 3.080801\n0.000000 -8.713821 3.080801\nLi Mn O Ru\n12 8 48 12\ndirect\n0.750000 0.875000 0.124999 Li\n0.875000 0.250000 0.125000 Li\n0.625001 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625001 0.375000 Li\n0.625000 0.749999 0.375000 Li\n0.749999 0.375000 0.625000 Li\n0.375000 0.250000 0.625001 Li\n0.375000 0.625000 0.749999 Li\n0.875000 0.124999 0.750000 Li\n0.124999 0.750000 0.875000 Li\n0.250000 0.125000 0.875000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.499999 0.500000 0.000000 Mn\n0.500000 0.000000 0.499999 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.499999 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.201968 0.118790 0.028690 O\n0.326723 0.909900 0.028691 O\n0.881209 0.409900 0.083178 O\n0.701968 0.673277 0.083178 O\n0.618790 0.416822 0.090100 O\n0.971309 0.673277 0.090100 O\n0.028690 0.201968 0.118790 O\n0.590100 0.916822 0.118790 O\n0.471309 0.590099 0.173277 O\n0.201969 0.583178 0.173278 O\n0.118790 0.028690 0.201968 O\n0.583178 0.173278 0.201969 O\n0.471309 0.381209 0.298032 O\n0.326723 0.916822 0.298033 O\n0.909900 0.028691 0.326723 O\n0.916822 0.298033 0.326723 O\n0.298032 0.471309 0.381209 O\n0.583178 0.909900 0.381210 O\n0.826722 0.528690 0.409900 O\n0.083177 0.881209 0.409901 O\n0.090100 0.618790 0.416822 O\n0.826723 0.798031 0.416822 O\n0.381209 0.298032 0.471309 O\n0.590099 0.173277 0.471309 O\n0.409900 0.826722 0.528690 O\n0.618791 0.701968 0.528691 O\n0.909900 0.381210 0.583178 O\n0.173278 0.201969 0.583178 O\n0.173277 0.471309 0.590099 O\n0.916822 0.118790 0.590100 O\n0.416822 0.090100 0.618790 O\n0.701968 0.528691 0.618791 O\n0.090100 0.971309 0.673277 O\n0.083178 0.701968 0.673277 O\n0.673277 0.083178 0.701968 O\n0.528691 0.618791 0.701968 O\n0.416822 0.826723 0.798031 O\n0.881209 0.971309 0.798032 O\n0.528690 0.409900 0.826722 O\n0.798031 0.416822 0.826723 O\n0.409900 0.083178 0.881209 O\n0.971309 0.798032 0.881209 O\n0.028691 0.326723 0.909900 O\n0.381210 0.583178 0.909900 O\n0.298033 0.326723 0.916822 O\n0.118790 0.590100 0.916822 O\n0.673277 0.090100 0.971309 O\n0.798032 0.881209 0.971309 O\n0.250001 0.375000 0.125000 Ru\n0.375000 0.749999 0.125000 Ru\n0.375000 0.125000 0.250001 Ru\n0.875000 0.625000 0.250001 Ru\n0.749999 0.125000 0.375000 Ru\n0.125000 0.250001 0.375000 Ru\n0.250001 0.875000 0.625000 Ru\n0.875000 0.749999 0.625001 Ru\n0.125000 0.375000 0.749999 Ru\n0.625001 0.875000 0.749999 Ru\n0.625000 0.250001 0.875000 Ru\n0.749999 0.625001 0.875000 Ru\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"Ru"
],
"chemical_system": "Li-Mn-O-Ru",
"density": 6.840415713917773,
"density_atomic": 0.13163068192800784,
"volume": 607.7610389024197,
"volume_molar": 4.575028155892759,
"formula_full": "Li12 Mn8 Ru12 O48",
"formula_reduced": "Li3Mn2(RuO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.41831405912344,
"spacegroup": 230
},
{
"id": "oqmd-1277483",
"created_at": "2022-09-04T15:42:01.611117Z",
"updated_at": "2022-09-04T15:42:01.611135Z",
"structure_string": "Cr32 O48\n1.0\n-4.989574 4.989574 4.989574\n4.989574 -4.989574 4.989574\n4.989574 4.989574 -4.989574\nCr O\n32 48\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.875000 0.250000 0.125000 Cr\n0.250000 0.375000 0.125000 Cr\n0.375000 0.750000 0.125000 Cr\n0.750000 0.875000 0.125000 Cr\n0.375000 0.125000 0.250000 Cr\n0.625000 0.375000 0.250000 Cr\n0.875000 0.625000 0.250000 Cr\n0.125000 0.875000 0.250000 Cr\n0.750000 0.125000 0.375000 Cr\n0.125000 0.250000 0.375000 Cr\n0.250000 0.625000 0.375000 Cr\n0.625000 0.750000 0.375000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.375000 0.250000 0.625000 Cr\n0.750000 0.375000 0.625000 Cr\n0.875000 0.750000 0.625000 Cr\n0.250000 0.875000 0.625000 Cr\n0.875000 0.125000 0.750000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.625000 0.750000 Cr\n0.625000 0.875000 0.750000 Cr\n0.250000 0.125000 0.875000 Cr\n0.625000 0.250000 0.875000 Cr\n0.750000 0.625000 0.875000 Cr\n0.125000 0.750000 0.875000 Cr\n0.201800 0.121700 0.024500 O\n0.322700 0.902800 0.024500 O\n0.878300 0.402800 0.080100 O\n0.701800 0.677300 0.080100 O\n0.621700 0.419900 0.097200 O\n0.975500 0.677300 0.097200 O\n0.024500 0.201800 0.121700 O\n0.597200 0.919900 0.121700 O\n0.201800 0.580100 0.177300 O\n0.475500 0.597200 0.177300 O\n0.121700 0.024500 0.201800 O\n0.580100 0.177300 0.201800 O\n0.475500 0.378300 0.298200 O\n0.322700 0.919900 0.298200 O\n0.902800 0.024500 0.322700 O\n0.919900 0.298200 0.322700 O\n0.298200 0.475500 0.378300 O\n0.580100 0.902800 0.378300 O\n0.822700 0.524500 0.402800 O\n0.080100 0.878300 0.402800 O\n0.097200 0.621700 0.419900 O\n0.822700 0.798200 0.419900 O\n0.597200 0.177300 0.475500 O\n0.378300 0.298200 0.475500 O\n0.621700 0.701800 0.524500 O\n0.402800 0.822700 0.524500 O\n0.177300 0.201800 0.580100 O\n0.902800 0.378300 0.580100 O\n0.919900 0.121700 0.597200 O\n0.177300 0.475500 0.597200 O\n0.419900 0.097200 0.621700 O\n0.701800 0.524500 0.621700 O\n0.080100 0.701800 0.677300 O\n0.097200 0.975500 0.677300 O\n0.677300 0.080100 0.701800 O\n0.524500 0.621700 0.701800 O\n0.419900 0.822700 0.798200 O\n0.878300 0.975500 0.798200 O\n0.524500 0.402800 0.822700 O\n0.798200 0.419900 0.822700 O\n0.402800 0.080100 0.878300 O\n0.975500 0.798200 0.878300 O\n0.024500 0.322700 0.902800 O\n0.378300 0.580100 0.902800 O\n0.298200 0.322700 0.919900 O\n0.121700 0.597200 0.919900 O\n0.677300 0.097200 0.975500 O\n0.798200 0.878300 0.975500 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 8.127085762576169,
"density_atomic": 0.16100508468870103,
"volume": 496.8787175552737,
"volume_molar": 3.7403419722076765,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"formation_energy": -2.09904352435596,
"spacegroup": 230
},
{
"id": "oqmd-119909",
"created_at": "2022-09-04T15:52:18.629727Z",
"updated_at": "2022-09-04T15:52:18.629754Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.014850 6.014850 6.014850\n6.014850 -6.014850 6.014850\n6.014850 6.014850 -6.014850\nCa Fe O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Ca\n0.375000 0.750000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.875000 0.625000 0.250000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.875000 0.750000 0.625000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\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\n0.205368 0.116467 0.011181 O\n0.305814 0.894715 0.011181 O\n0.883533 0.394715 0.088901 O\n0.705368 0.694186 0.088901 O\n0.616467 0.411099 0.105285 O\n0.988819 0.694186 0.105285 O\n0.011181 0.205368 0.116467 O\n0.605285 0.911099 0.116467 O\n0.205368 0.588901 0.194186 O\n0.488819 0.605285 0.194186 O\n0.116467 0.011181 0.205368 O\n0.588901 0.194186 0.205368 O\n0.488819 0.383533 0.294632 O\n0.305814 0.911099 0.294632 O\n0.894715 0.011181 0.305814 O\n0.911099 0.294632 0.305814 O\n0.294632 0.488819 0.383533 O\n0.588901 0.894715 0.383533 O\n0.805814 0.511181 0.394715 O\n0.088901 0.883533 0.394715 O\n0.105285 0.616467 0.411099 O\n0.805814 0.794632 0.411099 O\n0.605285 0.194186 0.488819 O\n0.383533 0.294632 0.488819 O\n0.616467 0.705368 0.511181 O\n0.394715 0.805814 0.511181 O\n0.194186 0.205368 0.588901 O\n0.894715 0.383533 0.588901 O\n0.911099 0.116467 0.605285 O\n0.194186 0.488819 0.605285 O\n0.411099 0.105285 0.616467 O\n0.705368 0.511181 0.616467 O\n0.088901 0.705368 0.694186 O\n0.105285 0.988819 0.694186 O\n0.694186 0.088901 0.705368 O\n0.511181 0.616467 0.705368 O\n0.411099 0.805814 0.794632 O\n0.883533 0.988819 0.794632 O\n0.511181 0.394715 0.805814 O\n0.794632 0.411099 0.805814 O\n0.394715 0.088901 0.883533 O\n0.988819 0.794632 0.883533 O\n0.011181 0.305814 0.894715 O\n0.383533 0.588901 0.894715 O\n0.294632 0.305814 0.911099 O\n0.116467 0.605285 0.911099 O\n0.694186 0.105285 0.988819 O\n0.794632 0.883533 0.988819 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"O",
"Si"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.8778100931848374,
"density_atomic": 0.09190848173163765,
"volume": 870.4310907190364,
"volume_molar": 6.552323187737959,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.9017623989936774,
"spacegroup": 230
},
{
"id": "oqmd-643657",
"created_at": "2022-09-04T15:36:00.787860Z",
"updated_at": "2022-09-04T15:36:00.787892Z",
"structure_string": "Al8 Tl12 P12 O48\n1.0\n6.102877 0.000000 0.000000\n0.000000 10.349934 0.000000\n0.000000 0.000000 17.741848\nAl O P Tl\n8 48 12 12\ndirect\n0.260441 0.082466 0.288981 Al\n0.760441 0.417534 0.288981 Al\n0.234144 0.582536 0.454105 Al\n0.734144 0.917464 0.454105 Al\n0.239559 0.582467 0.788981 Al\n0.739559 0.917533 0.788981 Al\n0.265857 0.082537 0.954105 Al\n0.765857 0.417464 0.954105 Al\n0.233511 0.090244 0.053828 O\n0.733511 0.409756 0.053828 O\n0.525980 0.590572 0.120657 O\n0.025980 0.909428 0.120657 O\n0.946745 0.586732 0.121897 O\n0.446745 0.913268 0.121897 O\n0.228246 0.089565 0.189193 O\n0.728247 0.410435 0.189193 O\n0.568281 0.096401 0.273815 O\n0.068281 0.403600 0.273815 O\n0.956732 0.067741 0.299548 O\n0.456732 0.432259 0.299548 O\n0.802205 0.572375 0.332100 O\n0.302205 0.927625 0.332100 O\n0.268033 0.225482 0.345695 O\n0.768033 0.274518 0.345695 O\n0.226465 0.725730 0.397590 O\n0.726466 0.774270 0.397590 O\n0.691816 0.072139 0.410838 O\n0.191816 0.427862 0.410838 O\n0.537235 0.567160 0.443390 O\n0.037237 0.932840 0.443390 O\n0.925862 0.596009 0.469168 O\n0.425861 0.903991 0.469168 O\n0.266489 0.590243 0.553828 O\n0.766489 0.909757 0.553828 O\n0.974019 0.090573 0.620657 O\n0.474021 0.409428 0.620657 O\n0.553255 0.086732 0.621897 O\n0.053255 0.413267 0.621897 O\n0.271754 0.589565 0.689193 O\n0.771754 0.910435 0.689193 O\n0.931720 0.596401 0.773815 O\n0.431719 0.903599 0.773815 O\n0.543268 0.567741 0.799547 O\n0.043268 0.932259 0.799547 O\n0.697795 0.072374 0.832099 O\n0.197795 0.427626 0.832099 O\n0.231968 0.725482 0.845694 O\n0.731966 0.774518 0.845694 O\n0.273535 0.225731 0.897590 O\n0.773534 0.274269 0.897590 O\n0.808184 0.572138 0.910838 O\n0.308184 0.927862 0.910838 O\n0.962764 0.067160 0.943390 O\n0.462764 0.432839 0.943390 O\n0.574139 0.096008 0.969168 O\n0.074139 0.403992 0.969168 O\n0.734164 0.506543 0.121400 P\n0.234163 0.993457 0.121400 P\n0.748642 0.127967 0.332423 P\n0.248642 0.372032 0.332423 P\n0.745230 0.627683 0.410676 P\n0.245230 0.872317 0.410676 P\n0.765835 0.006543 0.621400 P\n0.265837 0.493456 0.621400 P\n0.751357 0.627967 0.832423 P\n0.251357 0.872033 0.832423 P\n0.754769 0.127683 0.910676 P\n0.254770 0.372316 0.910676 P\n0.235361 0.663963 0.012833 Tl\n0.735361 0.836037 0.012833 Tl\n0.732225 0.143359 0.121753 Tl\n0.232227 0.356640 0.121753 Tl\n0.236941 0.663058 0.230349 Tl\n0.736939 0.836942 0.230349 Tl\n0.264639 0.163962 0.512833 Tl\n0.764639 0.336038 0.512833 Tl\n0.767774 0.643360 0.621753 Tl\n0.267774 0.856640 0.621753 Tl\n0.263060 0.163059 0.730349 Tl\n0.763060 0.336941 0.730349 Tl\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"O",
"P",
"Tl"
],
"chemical_system": "Al-O-P-Tl",
"density": 5.642704809880023,
"density_atomic": 0.07138696778167325,
"volume": 1120.6527253639413,
"volume_molar": 8.435910569024097,
"formula_full": "Al8 Tl12 P12 O48",
"formula_reduced": "Al2Tl3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.49764697924624,
"spacegroup": 62
},
{
"id": "oqmd-1350833",
"created_at": "2022-09-04T15:46:56.535384Z",
"updated_at": "2022-09-04T15:46:56.535419Z",
"structure_string": "Na12 Ag12 As8 F48\n1.0\n-6.461665 6.461665 6.461665\n6.461665 -6.461665 6.461665\n6.461665 6.461665 -6.461665\nAg As F Na\n12 8 48 12\ndirect\n0.750000 0.875001 0.125000 Ag\n0.875000 0.250000 0.125000 Ag\n0.625000 0.375000 0.250000 Ag\n0.125000 0.875000 0.250000 Ag\n0.250000 0.625000 0.375000 Ag\n0.625000 0.749999 0.375000 Ag\n0.375000 0.250000 0.625000 Ag\n0.749999 0.375000 0.625000 Ag\n0.375000 0.625000 0.749999 Ag\n0.875001 0.125000 0.750000 Ag\n0.250000 0.125000 0.875000 Ag\n0.125000 0.750000 0.875001 Ag\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\n0.212678 0.109379 0.052787 F\n0.340109 0.943408 0.052787 F\n0.947212 0.659890 0.056591 F\n0.609379 0.396701 0.056591 F\n0.712679 0.659891 0.103299 F\n0.890620 0.443408 0.103299 F\n0.052787 0.212678 0.109379 F\n0.556591 0.896700 0.109379 F\n0.447212 0.556591 0.159891 F\n0.212678 0.603299 0.159891 F\n0.109379 0.052787 0.212678 F\n0.603299 0.159891 0.212678 F\n0.447212 0.390621 0.287321 F\n0.340110 0.896701 0.287321 F\n0.943408 0.052787 0.340109 F\n0.896701 0.287321 0.340110 F\n0.287321 0.447212 0.390621 F\n0.603300 0.943409 0.390621 F\n0.840109 0.787321 0.396700 F\n0.056591 0.609379 0.396701 F\n0.840109 0.552788 0.443408 F\n0.103299 0.890620 0.443408 F\n0.556591 0.159891 0.447212 F\n0.390621 0.287321 0.447212 F\n0.609379 0.712678 0.552787 F\n0.443408 0.840109 0.552788 F\n0.896700 0.109379 0.556591 F\n0.159891 0.447212 0.556591 F\n0.159891 0.212678 0.603299 F\n0.943409 0.390621 0.603300 F\n0.712678 0.552787 0.609379 F\n0.396701 0.056591 0.609379 F\n0.056591 0.947212 0.659890 F\n0.103299 0.712679 0.659891 F\n0.552787 0.609379 0.712678 F\n0.659891 0.103299 0.712679 F\n0.396700 0.840109 0.787321 F\n0.890620 0.947212 0.787321 F\n0.787321 0.396700 0.840109 F\n0.552788 0.443408 0.840109 F\n0.443408 0.103299 0.890620 F\n0.947212 0.787321 0.890620 F\n0.109379 0.556591 0.896700 F\n0.287321 0.340110 0.896701 F\n0.052787 0.340109 0.943408 F\n0.390621 0.603300 0.943409 F\n0.659890 0.056591 0.947212 F\n0.787321 0.890620 0.947212 F\n0.374999 0.749999 0.125000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.875000 0.625000 0.250000 Na\n0.749999 0.125000 0.374999 Na\n0.125000 0.250000 0.375000 Na\n0.875000 0.749999 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.125000 0.374999 0.749999 Na\n0.625000 0.875000 0.749999 Na\n0.625000 0.250000 0.875000 Na\n0.749999 0.625000 0.875000 Na\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"As",
"F",
"Na"
],
"chemical_system": "Ag-As-F-Na",
"density": 4.741665330929471,
"density_atomic": 0.07413045740555904,
"volume": 1079.1785562893451,
"volume_molar": 8.123706463935026,
"formula_full": "Na12 Ag12 As8 F48",
"formula_reduced": "Na3Ag3As2F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.08941553348141,
"spacegroup": 230
}
]
}