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=55",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=53",
"results": [
{
"id": "oqmd-1038974",
"created_at": "2022-09-04T15:31:07.383036Z",
"updated_at": "2022-09-04T15:31:07.383069Z",
"structure_string": "Na12 Eu8 Ni12 O48\n1.0\n6.255319 6.255319 6.255319\n-6.255319 6.255319 -6.255319\n-6.255319 -6.255319 6.255319\nEu Na Ni O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.375000 0.125000 Na\n0.875000 0.750000 0.125000 Na\n0.125000 0.375000 0.250000 Na\n0.625000 0.875000 0.250000 Na\n0.250000 0.125000 0.375000 Na\n0.625000 0.250000 0.375000 Na\n0.375000 0.750000 0.625000 Na\n0.750000 0.875000 0.625000 Na\n0.375000 0.125000 0.750000 Na\n0.875000 0.625000 0.750000 Na\n0.125000 0.250000 0.875000 Na\n0.250000 0.625000 0.875000 Na\n0.375000 0.250000 0.125000 Ni\n0.250000 0.875000 0.125000 Ni\n0.875000 0.125000 0.250000 Ni\n0.375000 0.625000 0.250000 Ni\n0.750000 0.625000 0.375000 Ni\n0.125000 0.750000 0.375000 Ni\n0.875000 0.250000 0.625000 Ni\n0.250000 0.375000 0.625000 Ni\n0.625000 0.375000 0.750000 Ni\n0.125000 0.875000 0.750000 Ni\n0.750000 0.125000 0.875000 Ni\n0.625000 0.750000 0.875000 Ni\n0.908118 0.187880 0.070988 O\n0.662871 0.883108 0.070988 O\n0.312120 0.429012 0.091883 O\n0.279763 0.662871 0.091883 O\n0.779763 0.187880 0.116892 O\n0.837129 0.929012 0.116892 O\n0.570988 0.383108 0.162871 O\n0.091883 0.779763 0.162871 O\n0.408117 0.070988 0.187880 O\n0.279763 0.116892 0.187880 O\n0.312120 0.383108 0.220237 O\n0.408117 0.837129 0.220237 O\n0.162871 0.591883 0.279763 O\n0.616892 0.687880 0.279763 O\n0.929012 0.591883 0.312120 O\n0.883108 0.720237 0.312120 O\n0.616892 0.429012 0.337129 O\n0.220237 0.908118 0.337129 O\n0.070988 0.162871 0.383108 O\n0.812120 0.220237 0.383108 O\n0.570988 0.687880 0.408117 O\n0.337129 0.720237 0.408117 O\n0.812120 0.091883 0.429012 O\n0.116892 0.337129 0.429012 O\n0.883108 0.662871 0.570988 O\n0.187880 0.908118 0.570988 O\n0.662871 0.279763 0.591883 O\n0.429012 0.312120 0.591883 O\n0.187880 0.779763 0.616892 O\n0.929012 0.837129 0.616892 O\n0.779763 0.091883 0.662871 O\n0.383108 0.570988 0.662871 O\n0.116892 0.279763 0.687880 O\n0.070988 0.408117 0.687880 O\n0.383108 0.312120 0.720237 O\n0.837129 0.408117 0.720237 O\n0.591883 0.162871 0.779763 O\n0.687880 0.616892 0.779763 O\n0.720237 0.883108 0.812120 O\n0.591883 0.929012 0.812120 O\n0.908118 0.220237 0.837129 O\n0.429012 0.616892 0.837129 O\n0.162871 0.070988 0.883108 O\n0.220237 0.812120 0.883108 O\n0.720237 0.337129 0.908118 O\n0.687880 0.570988 0.908118 O\n0.337129 0.116892 0.929012 O\n0.091883 0.812120 0.929012 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Na",
"Ni",
"O"
],
"chemical_system": "Eu-Na-Ni-O",
"density": 5.026914705111149,
"density_atomic": 0.0817112038980427,
"volume": 979.0579037340104,
"volume_molar": 7.370030635595926,
"formula_full": "Na12 Eu8 Ni12 O48",
"formula_reduced": "Na3Eu2(NiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.08013398862065,
"spacegroup": 230
},
{
"id": "oqmd-1282661",
"created_at": "2022-09-04T15:42:24.621496Z",
"updated_at": "2022-09-04T15:42:24.621510Z",
"structure_string": "Li12 Sc12 Ru8 O48\n1.0\n9.570059 0.000000 0.000000\n-3.190020 9.022738 0.000000\n-3.190020 -4.511369 7.813920\nLi O Ru Sc\n12 48 8 12\ndirect\n0.875000 0.750001 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\n0.329737 0.408230 0.027848 O\n0.198111 0.619619 0.027848 O\n0.698111 0.170263 0.078493 O\n0.880381 0.908230 0.078493 O\n0.972152 0.170264 0.091770 O\n0.619618 0.921507 0.091770 O\n0.591770 0.421507 0.119618 O\n0.027848 0.698111 0.119618 O\n0.472152 0.091770 0.170263 O\n0.198112 0.078493 0.170264 O\n0.119618 0.527849 0.198111 O\n0.578494 0.670264 0.198112 O\n0.472152 0.880382 0.301888 O\n0.329738 0.421508 0.301889 O\n0.908230 0.527849 0.329737 O\n0.921507 0.801889 0.329738 O\n0.578493 0.408230 0.380382 O\n0.301888 0.972152 0.380382 O\n0.829737 0.027848 0.408229 O\n0.078493 0.380382 0.408230 O\n0.829736 0.301888 0.421506 O\n0.091770 0.119618 0.421508 O\n0.591770 0.670263 0.472152 O\n0.380382 0.801889 0.472152 O\n0.619618 0.198112 0.527848 O\n0.408230 0.329738 0.527849 O\n0.908230 0.880381 0.578493 O\n0.170264 0.698112 0.578494 O\n0.170263 0.972151 0.591769 O\n0.921506 0.619618 0.591770 O\n0.698112 0.027848 0.619619 O\n0.421508 0.591770 0.619619 O\n0.078493 0.198111 0.670263 O\n0.091770 0.472152 0.670264 O\n0.670263 0.578493 0.698111 O\n0.527849 0.119618 0.698112 O\n0.421507 0.329737 0.801889 O\n0.880381 0.472152 0.801889 O\n0.801889 0.921506 0.829736 O\n0.527849 0.908230 0.829737 O\n0.972152 0.301889 0.880382 O\n0.408230 0.578494 0.880382 O\n0.380381 0.078493 0.908230 O\n0.027848 0.829736 0.908230 O\n0.119618 0.091770 0.921506 O\n0.301889 0.829737 0.921507 O\n0.801889 0.380382 0.972151 O\n0.670264 0.591770 0.972152 O\n0.000000 0.000000 0.000000 Ru\n0.500001 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500001 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500001 Ru\n0.500001 0.500001 0.500001 Ru\n0.375000 0.250001 0.124999 Sc\n0.250000 0.875000 0.124999 Sc\n0.875000 0.124999 0.250000 Sc\n0.375000 0.625001 0.250001 Sc\n0.750001 0.625000 0.375000 Sc\n0.125001 0.750001 0.375001 Sc\n0.875000 0.250001 0.625000 Sc\n0.250001 0.375000 0.625001 Sc\n0.625000 0.375000 0.750001 Sc\n0.124999 0.875000 0.750001 Sc\n0.750001 0.124999 0.875000 Sc\n0.625001 0.750001 0.875000 Sc\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"O",
"Ru",
"Sc"
],
"chemical_system": "Li-O-Ru-Sc",
"density": 5.4126568277900216,
"density_atomic": 0.11856815570656473,
"volume": 674.7174190512492,
"volume_molar": 5.07905408843816,
"formula_full": "Li12 Sc12 Ru8 O48",
"formula_reduced": "Li3Sc3(RuO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.23965631102725,
"spacegroup": 230
},
{
"id": "oqmd-675459",
"created_at": "2022-09-04T15:15:44.203851Z",
"updated_at": "2022-09-04T15:15:44.203887Z",
"structure_string": "Li12 Ta8 In12 O48\n1.0\n6.052559 6.052559 6.052559\n-6.052559 6.052559 -6.052559\n-6.052559 -6.052559 6.052559\nIn Li O Ta\n12 12 48 8\ndirect\n0.250000 0.875000 0.125000 In\n0.375000 0.250000 0.125000 In\n0.875000 0.125000 0.250000 In\n0.375000 0.625000 0.250000 In\n0.750000 0.625000 0.375000 In\n0.125000 0.750000 0.375000 In\n0.875000 0.250000 0.625000 In\n0.250000 0.375000 0.625000 In\n0.625000 0.375000 0.750000 In\n0.125000 0.875000 0.750000 In\n0.750000 0.125000 0.875000 In\n0.625000 0.750000 0.875000 In\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\n0.250000 0.625000 0.875000 Li\n0.125000 0.250000 0.875000 Li\n0.321751 0.411941 0.034048 O\n0.212298 0.622108 0.034048 O\n0.965952 0.178249 0.088059 O\n0.622108 0.909810 0.088059 O\n0.712298 0.178249 0.090190 O\n0.877892 0.911941 0.090190 O\n0.588060 0.409810 0.122108 O\n0.034048 0.712298 0.122108 O\n0.465952 0.088059 0.178249 O\n0.212298 0.090190 0.178249 O\n0.122108 0.534049 0.212298 O\n0.590190 0.678250 0.212298 O\n0.321751 0.409810 0.287702 O\n0.465952 0.877892 0.287702 O\n0.911941 0.534049 0.321751 O\n0.909810 0.787702 0.321751 O\n0.590190 0.411941 0.377892 O\n0.287702 0.965952 0.377892 O\n0.088059 0.122108 0.409810 O\n0.821751 0.287702 0.409810 O\n0.821751 0.034048 0.411941 O\n0.090190 0.377892 0.411941 O\n0.588060 0.678250 0.465952 O\n0.377892 0.787702 0.465952 O\n0.622108 0.212298 0.534049 O\n0.411941 0.321751 0.534049 O\n0.909810 0.622108 0.588060 O\n0.178249 0.965952 0.588060 O\n0.178249 0.712298 0.590190 O\n0.911941 0.877892 0.590190 O\n0.712298 0.034048 0.622108 O\n0.409810 0.588060 0.622108 O\n0.090190 0.212298 0.678250 O\n0.088059 0.465952 0.678250 O\n0.534049 0.122108 0.712298 O\n0.678250 0.590190 0.712298 O\n0.409810 0.321751 0.787702 O\n0.877892 0.465952 0.787702 O\n0.787702 0.909810 0.821751 O\n0.534049 0.911941 0.821751 O\n0.965952 0.287702 0.877892 O\n0.411941 0.590190 0.877892 O\n0.122108 0.088059 0.909810 O\n0.287702 0.821751 0.909810 O\n0.377892 0.090190 0.911941 O\n0.034048 0.821751 0.911941 O\n0.787702 0.377892 0.965952 O\n0.678250 0.588060 0.965952 O\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n",
"nsites": 80,
"nelements": 4,
"elements": [
"In",
"Li",
"O",
"Ta"
],
"chemical_system": "In-Li-O-Ta",
"density": 6.883760408109123,
"density_atomic": 0.09020132162061019,
"volume": 886.9049650567506,
"volume_molar": 6.6763331753932915,
"formula_full": "Li12 Ta8 In12 O48",
"formula_reduced": "Li3Ta2In3O12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.09635900490225,
"spacegroup": 230
},
{
"id": "oqmd-1038972",
"created_at": "2022-09-04T15:31:07.349469Z",
"updated_at": "2022-09-04T15:31:07.349501Z",
"structure_string": "Y8 Ag12 Hg12 O48\n1.0\n6.758647 6.758647 6.758647\n-6.758647 6.758647 -6.758647\n-6.758647 -6.758647 6.758647\nAg Hg O Y\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\n0.624999 0.250000 0.375000 Ag\n0.750000 0.875000 0.624999 Ag\n0.375000 0.750000 0.625000 Ag\n0.375000 0.125000 0.750000 Ag\n0.875000 0.624999 0.750000 Ag\n0.125000 0.250000 0.875000 Ag\n0.250000 0.625000 0.875000 Ag\n0.375000 0.250000 0.125000 Hg\n0.250000 0.875000 0.125000 Hg\n0.375000 0.624999 0.250000 Hg\n0.875000 0.125000 0.250000 Hg\n0.750000 0.625000 0.375000 Hg\n0.125000 0.750000 0.375000 Hg\n0.250000 0.375000 0.624999 Hg\n0.875000 0.250000 0.625000 Hg\n0.125000 0.875000 0.750000 Hg\n0.625000 0.375000 0.750000 Hg\n0.750000 0.125000 0.875000 Hg\n0.624999 0.750000 0.875000 Hg\n0.200555 0.650740 0.028847 O\n0.328293 0.378106 0.028847 O\n0.849259 0.878106 0.049813 O\n0.700554 0.171708 0.049814 O\n0.650740 0.950186 0.121893 O\n0.971152 0.171707 0.121894 O\n0.621894 0.450187 0.150742 O\n0.028847 0.700554 0.150742 O\n0.471152 0.121893 0.171706 O\n0.200555 0.049813 0.171707 O\n0.150739 0.528846 0.200553 O\n0.549813 0.671707 0.200555 O\n0.471152 0.849258 0.299445 O\n0.328293 0.450185 0.299446 O\n0.878105 0.528847 0.328293 O\n0.950186 0.799446 0.328293 O\n0.299445 0.971152 0.349258 O\n0.549813 0.378107 0.349259 O\n0.828291 0.028847 0.378106 O\n0.049813 0.349258 0.378106 O\n0.121893 0.150739 0.450185 O\n0.828293 0.299445 0.450187 O\n0.621894 0.671707 0.471152 O\n0.349258 0.799445 0.471153 O\n0.378107 0.328293 0.528846 O\n0.650742 0.200555 0.528848 O\n0.171707 0.700554 0.549813 O\n0.878105 0.849258 0.549813 O\n0.171706 0.971152 0.621893 O\n0.950187 0.650742 0.621894 O\n0.450185 0.621894 0.650740 O\n0.700554 0.028847 0.650741 O\n0.049813 0.200555 0.671707 O\n0.121894 0.471152 0.671707 O\n0.671707 0.549813 0.700554 O\n0.528847 0.150742 0.700554 O\n0.849258 0.471152 0.799445 O\n0.450187 0.328293 0.799445 O\n0.528846 0.878105 0.828291 O\n0.799445 0.950187 0.828293 O\n0.378106 0.549813 0.849258 O\n0.971153 0.299446 0.849260 O\n0.349259 0.049814 0.878105 O\n0.028847 0.828293 0.878106 O\n0.299446 0.828294 0.950186 O\n0.150742 0.121894 0.950187 O\n0.799446 0.349259 0.971152 O\n0.671707 0.621894 0.971152 O\n0.000000 0.000000 0.000000 Y\n0.499999 0.000000 0.000000 Y\n0.000000 0.499999 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.499999 Y\n0.499999 0.499999 0.499999 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"O",
"Y"
],
"chemical_system": "Ag-Hg-O-Y",
"density": 6.966259251984651,
"density_atomic": 0.06478145578569253,
"volume": 1234.9213062554948,
"volume_molar": 9.296087417242072,
"formula_full": "Y8 Ag12 Hg12 O48",
"formula_reduced": "Y2Ag3(HgO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.841853084272194,
"spacegroup": 230
},
{
"id": "oqmd-1282694",
"created_at": "2022-09-04T15:42:24.732157Z",
"updated_at": "2022-09-04T15:42:24.732193Z",
"structure_string": "Li12 V8 Bi12 O48\n1.0\n10.598848 0.000000 0.000000\n-3.532949 9.992690 0.000000\n-3.532949 -4.996345 8.653924\nBi Li O V\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\n0.750000 0.625000 0.375000 Bi\n0.125001 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 0.875000 Bi\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\n0.625000 0.250000 0.375000 Li\n0.375000 0.750000 0.625000 Li\n0.750000 0.875000 0.625000 Li\n0.375000 0.125001 0.750000 Li\n0.875000 0.625000 0.750000 Li\n0.125000 0.250000 0.875000 Li\n0.250000 0.625000 0.875000 Li\n0.329305 0.409159 0.024252 O\n0.194947 0.615094 0.024252 O\n0.694948 0.170695 0.079854 O\n0.884906 0.909159 0.079854 O\n0.975748 0.170695 0.090841 O\n0.615093 0.920146 0.090841 O\n0.590841 0.420146 0.115093 O\n0.024253 0.694948 0.115094 O\n0.475748 0.090841 0.170694 O\n0.194947 0.079854 0.170695 O\n0.115093 0.524253 0.194947 O\n0.579854 0.670695 0.194947 O\n0.475748 0.884906 0.305052 O\n0.329305 0.420147 0.305053 O\n0.909159 0.524252 0.329305 O\n0.920146 0.805053 0.329305 O\n0.579854 0.409160 0.384906 O\n0.305052 0.975748 0.384906 O\n0.829305 0.024252 0.409159 O\n0.079854 0.384906 0.409159 O\n0.090841 0.115093 0.420147 O\n0.829305 0.305052 0.420147 O\n0.590842 0.670695 0.475748 O\n0.384906 0.805052 0.475748 O\n0.615094 0.194947 0.524253 O\n0.409160 0.329305 0.524253 O\n0.170695 0.694947 0.579854 O\n0.909159 0.884906 0.579854 O\n0.920146 0.615094 0.590841 O\n0.170694 0.975748 0.590841 O\n0.694947 0.024252 0.615093 O\n0.420147 0.590842 0.615094 O\n0.079853 0.194947 0.670695 O\n0.090841 0.475748 0.670695 O\n0.524252 0.115093 0.694947 O\n0.670695 0.579854 0.694948 O\n0.420146 0.329305 0.805052 O\n0.884906 0.475748 0.805053 O\n0.524253 0.909159 0.829305 O\n0.805052 0.920146 0.829305 O\n0.975748 0.305053 0.884906 O\n0.409159 0.579854 0.884906 O\n0.024252 0.829305 0.909159 O\n0.384906 0.079854 0.909159 O\n0.115094 0.090841 0.920146 O\n0.305053 0.829305 0.920146 O\n0.805053 0.384906 0.975748 O\n0.670695 0.590841 0.975748 O\n0.000000 0.000000 0.000000 V\n0.500001 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500001 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500001 V\n0.500001 0.500001 0.500001 V\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Bi",
"Li",
"O",
"V"
],
"chemical_system": "Bi-Li-O-V",
"density": 6.82401278871832,
"density_atomic": 0.08728423936090964,
"volume": 916.5457657161885,
"volume_molar": 6.899459517656086,
"formula_full": "Li12 V8 Bi12 O48",
"formula_reduced": "Li3V2(BiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.86153600368071,
"spacegroup": 230
},
{
"id": "oqmd-1350638",
"created_at": "2022-09-04T15:46:57.734913Z",
"updated_at": "2022-09-04T15:46:57.734942Z",
"structure_string": "Y12 Re12 Mo8 N48\n1.0\n-6.352400 6.352400 6.352400\n6.352400 -6.352400 6.352400\n6.352400 6.352400 -6.352400\nMo N Re Y\n8 48 12 12\ndirect\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\n0.202861 0.117306 0.019690 N\n0.316829 0.902384 0.019690 N\n0.702861 0.683171 0.085555 N\n0.882694 0.402384 0.085555 N\n0.617306 0.414445 0.097616 N\n0.980310 0.683171 0.097616 N\n0.019690 0.202861 0.117306 N\n0.597616 0.914445 0.117306 N\n0.480310 0.597616 0.183171 N\n0.202861 0.585555 0.183171 N\n0.117306 0.019690 0.202861 N\n0.585555 0.183171 0.202861 N\n0.480310 0.382694 0.297139 N\n0.316829 0.914445 0.297139 N\n0.902384 0.019690 0.316829 N\n0.914445 0.297139 0.316829 N\n0.297139 0.480310 0.382694 N\n0.585555 0.902384 0.382694 N\n0.085555 0.882694 0.402384 N\n0.816829 0.519690 0.402384 N\n0.816829 0.797139 0.414445 N\n0.097616 0.617306 0.414445 N\n0.382694 0.297139 0.480310 N\n0.597616 0.183171 0.480310 N\n0.617306 0.702861 0.519690 N\n0.402384 0.816829 0.519690 N\n0.902384 0.382694 0.585555 N\n0.183171 0.202861 0.585555 N\n0.914445 0.117306 0.597616 N\n0.183171 0.480310 0.597616 N\n0.414445 0.097616 0.617306 N\n0.702861 0.519690 0.617306 N\n0.097616 0.980310 0.683171 N\n0.085555 0.702861 0.683171 N\n0.683171 0.085555 0.702861 N\n0.519690 0.617306 0.702861 N\n0.414445 0.816829 0.797139 N\n0.882694 0.980310 0.797139 N\n0.797139 0.414445 0.816829 N\n0.519690 0.402384 0.816829 N\n0.402384 0.085555 0.882694 N\n0.980310 0.797139 0.882694 N\n0.019690 0.316829 0.902384 N\n0.382694 0.585555 0.902384 N\n0.117306 0.597616 0.914445 N\n0.297139 0.316829 0.914445 N\n0.683171 0.097616 0.980310 N\n0.797139 0.882694 0.980310 N\n0.750000 0.875000 0.125000 Re\n0.875000 0.250000 0.125000 Re\n0.625000 0.375000 0.250000 Re\n0.125000 0.875000 0.250000 Re\n0.625000 0.750000 0.375000 Re\n0.250000 0.625000 0.375000 Re\n0.750000 0.375000 0.625000 Re\n0.375000 0.250000 0.625000 Re\n0.375000 0.625000 0.750000 Re\n0.875000 0.125000 0.750000 Re\n0.250000 0.125000 0.875000 Re\n0.125000 0.750000 0.875000 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\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 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": 7.678271878643972,
"density_atomic": 0.07802189323245931,
"volume": 1025.3532269672962,
"volume_molar": 7.718526826896608,
"formula_full": "Y12 Re12 Mo8 N48",
"formula_reduced": "Y3Re3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.686880204081103,
"spacegroup": 230
},
{
"id": "oqmd-1038956",
"created_at": "2022-09-04T15:31:08.313233Z",
"updated_at": "2022-09-04T15:31:08.313248Z",
"structure_string": "Sc8 Ag12 Hg12 O48\n1.0\n6.632739 6.632739 6.632739\n-6.632739 6.632739 -6.632739\n-6.632739 -6.632739 6.632739\nAg Hg O Sc\n12 12 48 8\ndirect\n0.875000 0.750000 0.125000 Ag\n0.750001 0.375000 0.125001 Ag\n0.125000 0.375000 0.250001 Ag\n0.625000 0.875001 0.250001 Ag\n0.625001 0.250001 0.375000 Ag\n0.250001 0.125000 0.375000 Ag\n0.375000 0.750001 0.625000 Ag\n0.750001 0.875000 0.625001 Ag\n0.375000 0.125001 0.750001 Ag\n0.875000 0.625001 0.750001 Ag\n0.124999 0.249999 0.875000 Ag\n0.250001 0.625000 0.875001 Ag\n0.249999 0.875000 0.124999 Hg\n0.375000 0.250001 0.125000 Hg\n0.875000 0.124999 0.249999 Hg\n0.375000 0.625001 0.250001 Hg\n0.750001 0.625000 0.375000 Hg\n0.125001 0.750001 0.375000 Hg\n0.875001 0.250001 0.625000 Hg\n0.250001 0.375000 0.625001 Hg\n0.125000 0.875000 0.750000 Hg\n0.625000 0.375000 0.750001 Hg\n0.750000 0.125000 0.875000 Hg\n0.625001 0.750001 0.875000 Hg\n0.187353 0.645068 0.023487 O\n0.336136 0.378420 0.023488 O\n0.687353 0.163866 0.042284 O\n0.854931 0.878419 0.042284 O\n0.976513 0.163865 0.121580 O\n0.645069 0.957716 0.121581 O\n0.621581 0.457716 0.145069 O\n0.023487 0.687353 0.145069 O\n0.187353 0.042284 0.163865 O\n0.476512 0.121581 0.163865 O\n0.145068 0.523487 0.187352 O\n0.542285 0.663866 0.187353 O\n0.336134 0.457715 0.312647 O\n0.476513 0.854933 0.312648 O\n0.957715 0.812647 0.336134 O\n0.878419 0.523487 0.336136 O\n0.542284 0.378418 0.354931 O\n0.312647 0.976513 0.354932 O\n0.836134 0.023487 0.378419 O\n0.042284 0.354932 0.378420 O\n0.121581 0.145068 0.457715 O\n0.836136 0.312648 0.457716 O\n0.621581 0.663865 0.476512 O\n0.354932 0.812648 0.476512 O\n0.378418 0.336134 0.523487 O\n0.645069 0.187353 0.523488 O\n0.163865 0.687353 0.542284 O\n0.878418 0.854931 0.542284 O\n0.957716 0.645069 0.621581 O\n0.163865 0.976512 0.621581 O\n0.687353 0.023488 0.645068 O\n0.457715 0.621581 0.645068 O\n0.042284 0.187353 0.663865 O\n0.121581 0.476513 0.663866 O\n0.523487 0.145069 0.687353 O\n0.663865 0.542284 0.687353 O\n0.854931 0.476512 0.812647 O\n0.457716 0.336136 0.812648 O\n0.523487 0.878418 0.836134 O\n0.812648 0.957716 0.836136 O\n0.976512 0.312647 0.854931 O\n0.378420 0.542285 0.854933 O\n0.354932 0.042284 0.878418 O\n0.023488 0.836135 0.878419 O\n0.145068 0.121580 0.957716 O\n0.312647 0.836135 0.957716 O\n0.812647 0.354931 0.976512 O\n0.663866 0.621581 0.976513 O\n0.000000 0.000000 0.000000 Sc\n0.500002 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500002 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500002 Sc\n0.500002 0.500002 0.500002 Sc\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"O",
"Sc"
],
"chemical_system": "Ag-Hg-O-Sc",
"density": 6.870337948432713,
"density_atomic": 0.06854113180453345,
"volume": 1167.1823603401401,
"volume_molar": 8.786170583196707,
"formula_full": "Sc8 Ag12 Hg12 O48",
"formula_reduced": "Sc2Ag3(HgO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.848755204522193,
"spacegroup": 230
},
{
"id": "oqmd-1277527",
"created_at": "2022-09-04T15:42:03.501333Z",
"updated_at": "2022-09-04T15:42:03.501359Z",
"structure_string": "Mn8 Co12 Si12 O48\n1.0\n-5.608206 5.608206 5.608206\n5.608206 -5.608206 5.608206\n5.608206 5.608206 -5.608206\nCo Mn O Si\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Co\n0.375000 0.750000 0.125000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.250000 Co\n0.750000 0.125000 0.375000 Co\n0.125000 0.250000 0.375000 Co\n0.875000 0.750000 0.625000 Co\n0.250000 0.875000 0.625000 Co\n0.125000 0.375000 0.750000 Co\n0.625000 0.875000 0.750000 Co\n0.625000 0.250000 0.875000 Co\n0.750000 0.625000 0.875000 Co\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.203400 0.119000 0.016800 O\n0.313400 0.897800 0.016800 O\n0.881000 0.397800 0.084400 O\n0.703400 0.686600 0.084400 O\n0.619000 0.415600 0.102200 O\n0.983200 0.686600 0.102200 O\n0.016800 0.203400 0.119000 O\n0.602200 0.915600 0.119000 O\n0.203400 0.584400 0.186600 O\n0.483200 0.602200 0.186600 O\n0.119000 0.016800 0.203400 O\n0.584400 0.186600 0.203400 O\n0.483200 0.381000 0.296600 O\n0.313400 0.915600 0.296600 O\n0.897800 0.016800 0.313400 O\n0.915600 0.296600 0.313400 O\n0.296600 0.483200 0.381000 O\n0.584400 0.897800 0.381000 O\n0.813400 0.516800 0.397800 O\n0.084400 0.881000 0.397800 O\n0.102200 0.619000 0.415600 O\n0.813400 0.796600 0.415600 O\n0.602200 0.186600 0.483200 O\n0.381000 0.296600 0.483200 O\n0.619000 0.703400 0.516800 O\n0.397800 0.813400 0.516800 O\n0.186600 0.203400 0.584400 O\n0.897800 0.381000 0.584400 O\n0.915600 0.119000 0.602200 O\n0.186600 0.483200 0.602200 O\n0.415600 0.102200 0.619000 O\n0.703400 0.516800 0.619000 O\n0.084400 0.703400 0.686600 O\n0.102200 0.983200 0.686600 O\n0.686600 0.084400 0.703400 O\n0.516800 0.619000 0.703400 O\n0.415600 0.813400 0.796600 O\n0.881000 0.983200 0.796600 O\n0.516800 0.397800 0.813400 O\n0.796600 0.415600 0.813400 O\n0.397800 0.084400 0.881000 O\n0.983200 0.796600 0.881000 O\n0.016800 0.313400 0.897800 O\n0.381000 0.584400 0.897800 O\n0.296600 0.313400 0.915600 O\n0.119000 0.602200 0.915600 O\n0.686600 0.102200 0.983200 O\n0.796600 0.881000 0.983200 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": [
"Co",
"Mn",
"O",
"Si"
],
"chemical_system": "Co-Mn-O-Si",
"density": 5.299412692145058,
"density_atomic": 0.11338565743492486,
"volume": 705.556609273216,
"volume_molar": 5.311201518989536,
"formula_full": "Mn8 Co12 Si12 O48",
"formula_reduced": "Mn2Co3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.1496717106638,
"spacegroup": 230
},
{
"id": "oqmd-1038982",
"created_at": "2022-09-04T15:31:07.932825Z",
"updated_at": "2022-09-04T15:31:07.932856Z",
"structure_string": "Ce8 Hg12 Au12 O48\n1.0\n6.683627 6.683627 6.683627\n-6.683627 6.683627 -6.683627\n-6.683627 -6.683627 6.683627\nAu Ce Hg O\n12 8 12 48\ndirect\n0.375000 0.250000 0.125000 Au\n0.250000 0.875000 0.125000 Au\n0.375000 0.625000 0.250000 Au\n0.875000 0.125000 0.250000 Au\n0.750000 0.625000 0.375000 Au\n0.124999 0.750000 0.375000 Au\n0.250000 0.375000 0.625000 Au\n0.874999 0.250000 0.625000 Au\n0.625000 0.375000 0.750000 Au\n0.125000 0.875000 0.750000 Au\n0.750000 0.125000 0.875000 Au\n0.625000 0.750000 0.875000 Au\n0.000000 0.000000 0.000000 Ce\n0.499999 0.000000 0.000000 Ce\n0.000000 0.499999 0.000000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.499999 Ce\n0.499999 0.499999 0.499999 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.750000 0.375000 0.124999 Hg\n0.875000 0.750000 0.125000 Hg\n0.125000 0.375000 0.250000 Hg\n0.625000 0.874999 0.250000 Hg\n0.250000 0.125000 0.375000 Hg\n0.625000 0.250000 0.375000 Hg\n0.750000 0.875000 0.625000 Hg\n0.375000 0.750000 0.625000 Hg\n0.375000 0.124999 0.750000 Hg\n0.875000 0.625000 0.750000 Hg\n0.250000 0.625000 0.874999 Hg\n0.125000 0.250000 0.875000 Hg\n0.931930 0.174838 0.047722 O\n0.615793 0.872883 0.047722 O\n0.325161 0.452278 0.068070 O\n0.242909 0.615793 0.068072 O\n0.547722 0.372883 0.115792 O\n0.068072 0.742909 0.115793 O\n0.742909 0.174838 0.127117 O\n0.884208 0.952278 0.127117 O\n0.431929 0.047722 0.174838 O\n0.242909 0.127117 0.174839 O\n0.627117 0.674839 0.242909 O\n0.115793 0.568072 0.242910 O\n0.325162 0.372884 0.257090 O\n0.431929 0.884208 0.257091 O\n0.952278 0.568070 0.325161 O\n0.872883 0.757090 0.325162 O\n0.825161 0.257091 0.372883 O\n0.047722 0.115793 0.372884 O\n0.627117 0.452278 0.384207 O\n0.257091 0.931930 0.384208 O\n0.547721 0.674838 0.431929 O\n0.384208 0.757091 0.431930 O\n0.825162 0.068072 0.452278 O\n0.127117 0.384208 0.452278 O\n0.174838 0.931928 0.547721 O\n0.872883 0.615792 0.547722 O\n0.615792 0.242909 0.568070 O\n0.452278 0.325162 0.568072 O\n0.742909 0.068070 0.615792 O\n0.372884 0.547721 0.615793 O\n0.174839 0.742909 0.627117 O\n0.952279 0.884207 0.627117 O\n0.127117 0.242909 0.674838 O\n0.047722 0.431929 0.674839 O\n0.568070 0.115792 0.742909 O\n0.674838 0.627117 0.742909 O\n0.884207 0.431929 0.757090 O\n0.372883 0.325161 0.757091 O\n0.757091 0.872883 0.825161 O\n0.568072 0.952279 0.825162 O\n0.115792 0.047722 0.872883 O\n0.257090 0.825161 0.872883 O\n0.931929 0.257090 0.884207 O\n0.452278 0.627117 0.884208 O\n0.757090 0.384207 0.931928 O\n0.674839 0.547722 0.931930 O\n0.068070 0.825160 0.952278 O\n0.384207 0.127117 0.952279 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Au",
"Ce",
"Hg",
"O"
],
"chemical_system": "Au-Ce-Hg-O",
"density": 9.259748764344074,
"density_atomic": 0.0669874400401115,
"volume": 1194.2537280435956,
"volume_molar": 8.989955066791616,
"formula_full": "Ce8 Hg12 Au12 O48",
"formula_reduced": "Ce2Hg3(AuO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.676272783022193,
"spacegroup": 230
},
{
"id": "oqmd-1038973",
"created_at": "2022-09-04T15:31:07.379208Z",
"updated_at": "2022-09-04T15:31:07.379237Z",
"structure_string": "Gd8 Hg12 Au12 O48\n1.0\n6.567780 6.567780 6.567780\n-6.567780 6.567780 -6.567780\n-6.567780 -6.567780 6.567780\nAu Gd Hg O\n12 8 12 48\ndirect\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\n0.750000 0.625000 0.375000 Au\n0.125000 0.750000 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 0.875000 0.750000 Au\n0.750000 0.125000 0.875000 Au\n0.625000 0.750000 0.875000 Au\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\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 0.625000 Hg\n0.750000 0.875000 0.625000 Hg\n0.375000 0.125000 0.750000 Hg\n0.875000 0.625000 0.750000 Hg\n0.125000 0.250000 0.875000 Hg\n0.250000 0.625000 0.875000 Hg\n0.610802 0.875743 0.044667 O\n0.933864 0.168925 0.044667 O\n0.331075 0.455333 0.066136 O\n0.235060 0.610803 0.066137 O\n0.544667 0.375743 0.110802 O\n0.066137 0.735060 0.110803 O\n0.735060 0.168923 0.124257 O\n0.889198 0.955334 0.124257 O\n0.433864 0.044667 0.168923 O\n0.235060 0.124257 0.168924 O\n0.110803 0.566137 0.235060 O\n0.624257 0.668924 0.235060 O\n0.433864 0.889197 0.264940 O\n0.331077 0.375743 0.264940 O\n0.955333 0.566136 0.331075 O\n0.875743 0.764940 0.331077 O\n0.044667 0.110803 0.375743 O\n0.831076 0.264940 0.375743 O\n0.624257 0.455333 0.389197 O\n0.264940 0.933864 0.389198 O\n0.544667 0.668923 0.433864 O\n0.389197 0.764940 0.433864 O\n0.124257 0.389197 0.455333 O\n0.831077 0.066137 0.455333 O\n0.875743 0.610803 0.544667 O\n0.168923 0.933864 0.544667 O\n0.610803 0.235060 0.566137 O\n0.455333 0.331077 0.566137 O\n0.735060 0.066136 0.610802 O\n0.375743 0.544667 0.610803 O\n0.955334 0.889197 0.624257 O\n0.168924 0.735060 0.624257 O\n0.124257 0.235060 0.668923 O\n0.044667 0.433864 0.668924 O\n0.566136 0.110802 0.735060 O\n0.668923 0.624257 0.735060 O\n0.375743 0.331075 0.764940 O\n0.889197 0.433864 0.764940 O\n0.764940 0.875743 0.831076 O\n0.566137 0.955334 0.831077 O\n0.264940 0.831076 0.875743 O\n0.110804 0.044667 0.875743 O\n0.933864 0.264940 0.889197 O\n0.455333 0.624257 0.889197 O\n0.764940 0.389197 0.933864 O\n0.668924 0.544667 0.933864 O\n0.389197 0.124257 0.955334 O\n0.066136 0.831076 0.955334 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Au",
"Gd",
"Hg",
"O"
],
"chemical_system": "Au-Gd-Hg-O",
"density": 9.95928644265037,
"density_atomic": 0.07059504267595836,
"volume": 1133.224047575292,
"volume_molar": 8.53054340889418,
"formula_full": "Gd8 Hg12 Au12 O48",
"formula_reduced": "Gd2Hg3(AuO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.767320475272193,
"spacegroup": 230
},
{
"id": "oqmd-1282639",
"created_at": "2022-09-04T15:42:24.622334Z",
"updated_at": "2022-09-04T15:42:24.622371Z",
"structure_string": "Li12 Ni12 Se8 O48\n1.0\n-5.715191 5.715191 5.715191\n5.715191 -5.715191 5.715191\n5.715191 5.715191 -5.715191\nLi Ni O Se\n12 12 48 8\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\n0.250000 0.375000 0.125000 Ni\n0.375000 0.750000 0.125000 Ni\n0.375000 0.125000 0.250000 Ni\n0.875000 0.625000 0.250000 Ni\n0.750000 0.125000 0.375000 Ni\n0.125000 0.250000 0.375000 Ni\n0.875000 0.750000 0.625000 Ni\n0.250000 0.875000 0.625000 Ni\n0.125000 0.375000 0.750000 Ni\n0.625000 0.875000 0.750000 Ni\n0.625000 0.250000 0.875000 Ni\n0.750000 0.625000 0.875000 Ni\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\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"Se"
],
"chemical_system": "Li-Ni-O-Se",
"density": 4.864050376462591,
"density_atomic": 0.10713657259813686,
"volume": 746.7104655295948,
"volume_molar": 5.620994412980435,
"formula_full": "Li12 Ni12 Se8 O48",
"formula_reduced": "Li3Ni3(SeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.0644013897429,
"spacegroup": 230
},
{
"id": "oqmd-1282699",
"created_at": "2022-09-04T15:42:24.855624Z",
"updated_at": "2022-09-04T15:42:24.855634Z",
"structure_string": "Li12 Y12 Fe8 O48\n1.0\n-5.706238 5.706238 5.706238\n5.706238 -5.706238 5.706238\n5.706238 5.706238 -5.706238\nFe Li O Y\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\n0.875000 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\n0.199973 0.119656 0.026895 O\n0.326922 0.907239 0.026895 O\n0.880344 0.407239 0.080317 O\n0.699973 0.673078 0.080317 O\n0.619656 0.419683 0.092761 O\n0.973105 0.673078 0.092761 O\n0.026895 0.199973 0.119656 O\n0.592761 0.919683 0.119656 O\n0.199973 0.580317 0.173078 O\n0.473105 0.592761 0.173078 O\n0.119656 0.026895 0.199973 O\n0.580317 0.173078 0.199973 O\n0.473105 0.380344 0.300027 O\n0.326922 0.919683 0.300027 O\n0.907239 0.026895 0.326922 O\n0.919683 0.300027 0.326922 O\n0.300027 0.473105 0.380344 O\n0.580317 0.907239 0.380344 O\n0.826922 0.526895 0.407239 O\n0.080317 0.880344 0.407239 O\n0.092761 0.619656 0.419683 O\n0.826922 0.800027 0.419683 O\n0.592761 0.173078 0.473105 O\n0.380344 0.300027 0.473105 O\n0.619656 0.699973 0.526895 O\n0.407239 0.826922 0.526895 O\n0.173078 0.199973 0.580317 O\n0.907239 0.380344 0.580317 O\n0.919683 0.119656 0.592761 O\n0.173078 0.473105 0.592761 O\n0.419683 0.092761 0.619656 O\n0.699973 0.526895 0.619656 O\n0.080317 0.699973 0.673078 O\n0.092761 0.973105 0.673078 O\n0.673078 0.080317 0.699973 O\n0.526895 0.619656 0.699973 O\n0.419683 0.826922 0.800027 O\n0.880344 0.973105 0.800027 O\n0.526895 0.407239 0.826922 O\n0.800027 0.419683 0.826922 O\n0.407239 0.080317 0.880344 O\n0.973105 0.800027 0.880344 O\n0.026895 0.326922 0.907239 O\n0.380344 0.580317 0.907239 O\n0.300027 0.326922 0.919683 O\n0.119656 0.592761 0.919683 O\n0.673078 0.092761 0.973105 O\n0.800027 0.880344 0.973105 O\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\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 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": [
"Fe",
"Li",
"O",
"Y"
],
"chemical_system": "Fe-Li-O-Y",
"density": 5.2838566972071455,
"density_atomic": 0.10764165115348195,
"volume": 743.2067340357979,
"volume_molar": 5.594619457679322,
"formula_full": "Li12 Y12 Fe8 O48",
"formula_reduced": "Li3Y3(FeO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.25736675561868,
"spacegroup": 230
}
]
}