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=-spacegroup&page=14",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-spacegroup&page=12",
"results": [
{
"id": "oqmd-1350762",
"created_at": "2022-09-04T15:46:59.952538Z",
"updated_at": "2022-09-04T15:46:59.952558Z",
"structure_string": "Dy12 Re12 Mo8 N48\n1.0\n-6.341523 6.341523 6.341523\n6.341523 -6.341523 6.341523\n6.341523 6.341523 -6.341523\nDy Mo N Re\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Dy\n0.375000 0.750000 0.125000 Dy\n0.375000 0.125000 0.250000 Dy\n0.875000 0.625000 0.250000 Dy\n0.750000 0.125000 0.375000 Dy\n0.125000 0.250000 0.375000 Dy\n0.250000 0.875000 0.625000 Dy\n0.875000 0.750000 0.625000 Dy\n0.125000 0.375000 0.750000 Dy\n0.625000 0.875000 0.750000 Dy\n0.625000 0.250000 0.875000 Dy\n0.750000 0.625000 0.875000 Dy\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\n0.203551 0.117696 0.020590 N\n0.317038 0.902893 0.020590 N\n0.882303 0.402893 0.085855 N\n0.703551 0.682961 0.085855 N\n0.617696 0.414145 0.097107 N\n0.979410 0.682961 0.097107 N\n0.020590 0.203551 0.117696 N\n0.597107 0.914145 0.117696 N\n0.203551 0.585855 0.182962 N\n0.479410 0.597107 0.182962 N\n0.585855 0.182962 0.203551 N\n0.117696 0.020590 0.203551 N\n0.479410 0.382303 0.296449 N\n0.317038 0.914145 0.296449 N\n0.902893 0.020590 0.317038 N\n0.914145 0.296449 0.317038 N\n0.296449 0.479410 0.382303 N\n0.585855 0.902893 0.382303 N\n0.085855 0.882303 0.402893 N\n0.817038 0.520589 0.402893 N\n0.097107 0.617696 0.414145 N\n0.817038 0.796448 0.414145 N\n0.597107 0.182962 0.479410 N\n0.382303 0.296449 0.479410 N\n0.617696 0.703551 0.520589 N\n0.402893 0.817038 0.520589 N\n0.182962 0.203551 0.585855 N\n0.902893 0.382303 0.585855 N\n0.914145 0.117696 0.597107 N\n0.182962 0.479410 0.597107 N\n0.414145 0.097107 0.617696 N\n0.703551 0.520589 0.617696 N\n0.085855 0.703551 0.682961 N\n0.097107 0.979410 0.682961 N\n0.682961 0.085855 0.703551 N\n0.520589 0.617696 0.703551 N\n0.414145 0.817038 0.796448 N\n0.882303 0.979410 0.796448 N\n0.520589 0.402893 0.817038 N\n0.796448 0.414145 0.817038 N\n0.402893 0.085855 0.882303 N\n0.979410 0.796448 0.882303 N\n0.020590 0.317038 0.902893 N\n0.382303 0.585855 0.902893 N\n0.296449 0.317038 0.914145 N\n0.117696 0.597107 0.914145 N\n0.682961 0.097107 0.979410 N\n0.796448 0.882303 0.979410 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\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Dy",
"Mo",
"N",
"Re"
],
"chemical_system": "Dy-Mo-N-Re",
"density": 9.155432076852339,
"density_atomic": 0.07842405241186962,
"volume": 1020.0952072694967,
"volume_molar": 7.678946158472854,
"formula_full": "Dy12 Re12 Mo8 N48",
"formula_reduced": "Dy3Re3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.697351868831103,
"spacegroup": 230
},
{
"id": "oqmd-1350829",
"created_at": "2022-09-04T15:46:58.375475Z",
"updated_at": "2022-09-04T15:46:58.375505Z",
"structure_string": "Na12 Ni8 Hg12 F48\n1.0\n-6.410941 6.410941 6.410941\n6.410941 -6.410941 6.410941\n6.410941 6.410941 -6.410941\nF Hg Na Ni\n48 12 12 8\ndirect\n0.341712 0.941849 0.050683 F\n0.208971 0.108833 0.050683 F\n0.608833 0.399863 0.058151 F\n0.949317 0.658288 0.058151 F\n0.708971 0.658288 0.100137 F\n0.891166 0.441849 0.100137 F\n0.050683 0.208971 0.108833 F\n0.558151 0.899862 0.108833 F\n0.449317 0.558151 0.158288 F\n0.208971 0.600137 0.158288 F\n0.108833 0.050683 0.208971 F\n0.600137 0.158288 0.208971 F\n0.449317 0.391166 0.291029 F\n0.341712 0.899862 0.291029 F\n0.941849 0.050683 0.341712 F\n0.899862 0.291029 0.341712 F\n0.291029 0.449317 0.391166 F\n0.600137 0.941849 0.391166 F\n0.058151 0.608833 0.399863 F\n0.841712 0.791029 0.399863 F\n0.100137 0.891166 0.441849 F\n0.841712 0.550683 0.441849 F\n0.558151 0.158288 0.449317 F\n0.391166 0.291029 0.449317 F\n0.608833 0.708971 0.550683 F\n0.441849 0.841712 0.550683 F\n0.899862 0.108833 0.558151 F\n0.158288 0.449317 0.558151 F\n0.158288 0.208971 0.600137 F\n0.941849 0.391166 0.600137 F\n0.399863 0.058151 0.608833 F\n0.708971 0.550683 0.608833 F\n0.100137 0.708971 0.658288 F\n0.058151 0.949317 0.658288 F\n0.658288 0.100137 0.708971 F\n0.550683 0.608833 0.708971 F\n0.399863 0.841712 0.791029 F\n0.891166 0.949317 0.791029 F\n0.791029 0.399863 0.841712 F\n0.550683 0.441849 0.841712 F\n0.441849 0.100137 0.891166 F\n0.949317 0.791029 0.891166 F\n0.291029 0.341712 0.899862 F\n0.108833 0.558151 0.899862 F\n0.050683 0.341712 0.941849 F\n0.391166 0.600137 0.941849 F\n0.658288 0.058151 0.949317 F\n0.791029 0.891166 0.949317 F\n0.875000 0.250000 0.125000 Hg\n0.750000 0.875000 0.125000 Hg\n0.625000 0.375000 0.250000 Hg\n0.125000 0.875000 0.250000 Hg\n0.250000 0.625000 0.375000 Hg\n0.625000 0.750000 0.375000 Hg\n0.375000 0.250000 0.625000 Hg\n0.750000 0.375000 0.625000 Hg\n0.875000 0.125000 0.750000 Hg\n0.375000 0.625000 0.750000 Hg\n0.125000 0.750000 0.875000 Hg\n0.250000 0.125000 0.875000 Hg\n0.375000 0.750000 0.125000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.875000 0.750000 0.625000 Na\n0.250000 0.875000 0.625000 Na\n0.125000 0.375000 0.750000 Na\n0.625000 0.875000 0.750000 Na\n0.625000 0.250000 0.875000 Na\n0.750000 0.625000 0.875000 Na\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 80,
"nelements": 4,
"elements": [
"F",
"Hg",
"Na",
"Ni"
],
"chemical_system": "F-Hg-Na-Ni",
"density": 6.403584982942381,
"density_atomic": 0.07590399867243774,
"volume": 1053.9629189397317,
"volume_molar": 7.933891317094418,
"formula_full": "Na12 Ni8 Hg12 F48",
"formula_reduced": "Na3Ni2Hg3F12",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.96182836972635,
"spacegroup": 230
},
{
"id": "oqmd-1350652",
"created_at": "2022-09-04T15:46:58.395228Z",
"updated_at": "2022-09-04T15:46:58.395253Z",
"structure_string": "Ho12 Nb8 Re12 N48\n1.0\n-6.365751 6.365751 6.365751\n6.365751 -6.365751 6.365751\n6.365751 6.365751 -6.365751\nHo N Nb Re\n12 48 8 12\ndirect\n0.250000 0.375001 0.125000 Ho\n0.375000 0.750000 0.125000 Ho\n0.375001 0.125000 0.250000 Ho\n0.875000 0.625000 0.250000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.250000 0.375001 Ho\n0.875000 0.750000 0.625000 Ho\n0.250000 0.875000 0.625000 Ho\n0.125000 0.375000 0.750000 Ho\n0.625000 0.875000 0.750000 Ho\n0.750000 0.625000 0.875000 Ho\n0.625000 0.250000 0.875000 Ho\n0.208880 0.120306 0.023629 N\n0.314749 0.903324 0.023630 N\n0.879694 0.403323 0.088574 N\n0.708880 0.685251 0.088575 N\n0.620305 0.411425 0.096677 N\n0.976372 0.685252 0.096678 N\n0.023629 0.208880 0.120306 N\n0.596677 0.911426 0.120306 N\n0.208881 0.588575 0.185252 N\n0.476371 0.596677 0.185252 N\n0.120306 0.023629 0.208880 N\n0.588575 0.185252 0.208881 N\n0.476371 0.379694 0.291120 N\n0.314748 0.911425 0.291120 N\n0.911425 0.291120 0.314748 N\n0.903324 0.023630 0.314749 N\n0.291120 0.476371 0.379694 N\n0.588575 0.903323 0.379694 N\n0.814748 0.523629 0.403323 N\n0.088574 0.879694 0.403323 N\n0.096677 0.620305 0.411425 N\n0.814749 0.791120 0.411426 N\n0.596677 0.185252 0.476371 N\n0.379694 0.291120 0.476371 N\n0.403323 0.814748 0.523629 N\n0.620306 0.708881 0.523629 N\n0.185252 0.208881 0.588575 N\n0.903323 0.379694 0.588575 N\n0.185252 0.476371 0.596677 N\n0.911426 0.120306 0.596677 N\n0.411425 0.096677 0.620305 N\n0.708881 0.523629 0.620306 N\n0.088575 0.708880 0.685251 N\n0.096678 0.976372 0.685252 N\n0.685251 0.088575 0.708880 N\n0.523629 0.620306 0.708881 N\n0.879694 0.976371 0.791120 N\n0.411426 0.814749 0.791120 N\n0.523629 0.403323 0.814748 N\n0.791120 0.411426 0.814749 N\n0.976371 0.791120 0.879694 N\n0.403323 0.088574 0.879694 N\n0.379694 0.588575 0.903323 N\n0.023630 0.314749 0.903324 N\n0.291120 0.314748 0.911425 N\n0.120306 0.596677 0.911426 N\n0.791120 0.879694 0.976371 N\n0.685252 0.096678 0.976372 N\n0.000000 0.000000 0.000000 Nb\n0.500001 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500001 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.500001 Nb\n0.500001 0.500001 0.500001 Nb\n0.875000 0.250000 0.124999 Re\n0.750000 0.875000 0.125000 Re\n0.124999 0.875000 0.250000 Re\n0.625000 0.375000 0.250000 Re\n0.250000 0.625000 0.375000 Re\n0.625000 0.750000 0.375001 Re\n0.375000 0.250000 0.625000 Re\n0.750000 0.375001 0.625000 Re\n0.875000 0.125000 0.750000 Re\n0.375001 0.625000 0.750000 Re\n0.250000 0.124999 0.875000 Re\n0.125000 0.750000 0.875000 Re\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ho",
"N",
"Nb",
"Re"
],
"chemical_system": "Ho-N-Nb-Re",
"density": 9.059170309843092,
"density_atomic": 0.0775320120963408,
"volume": 1031.8318567637907,
"volume_molar": 7.767295852604632,
"formula_full": "Ho12 Nb8 Re12 N48",
"formula_reduced": "Ho3Nb2(ReN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.842970308081102,
"spacegroup": 230
},
{
"id": "oqmd-1350654",
"created_at": "2022-09-04T15:46:58.420547Z",
"updated_at": "2022-09-04T15:46:58.420567Z",
"structure_string": "Gd12 Nb12 Re8 N48\n1.0\n-6.416335 6.416335 6.416335\n6.416335 -6.416335 6.416335\n6.416335 6.416335 -6.416335\nGd N Nb Re\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Gd\n0.375000 0.750000 0.125000 Gd\n0.375000 0.125000 0.250000 Gd\n0.875000 0.625000 0.250000 Gd\n0.125000 0.250000 0.375000 Gd\n0.750000 0.125000 0.375000 Gd\n0.875000 0.750000 0.625000 Gd\n0.250000 0.875000 0.625000 Gd\n0.125000 0.375000 0.750000 Gd\n0.625000 0.875000 0.750000 Gd\n0.750000 0.625000 0.875000 Gd\n0.625000 0.250000 0.875000 Gd\n0.325635 0.907164 0.022733 N\n0.197099 0.115570 0.022734 N\n0.884430 0.407164 0.081529 N\n0.697099 0.674365 0.081529 N\n0.615570 0.418470 0.092836 N\n0.977266 0.674365 0.092836 N\n0.592835 0.918470 0.115569 N\n0.022734 0.197099 0.115570 N\n0.197099 0.581529 0.174365 N\n0.477266 0.592836 0.174365 N\n0.581529 0.174365 0.197099 N\n0.115570 0.022734 0.197099 N\n0.477266 0.384431 0.302901 N\n0.325635 0.918471 0.302901 N\n0.907164 0.022733 0.325635 N\n0.918471 0.302901 0.325635 N\n0.302901 0.477266 0.384431 N\n0.581529 0.907164 0.384431 N\n0.081529 0.884430 0.407164 N\n0.825635 0.522734 0.407165 N\n0.825634 0.802901 0.418470 N\n0.092836 0.615570 0.418470 N\n0.592836 0.174365 0.477266 N\n0.384431 0.302901 0.477266 N\n0.615569 0.697098 0.522733 N\n0.407165 0.825635 0.522734 N\n0.174365 0.197099 0.581529 N\n0.907164 0.384431 0.581529 N\n0.918470 0.115569 0.592835 N\n0.174365 0.477266 0.592836 N\n0.697098 0.522733 0.615569 N\n0.418470 0.092836 0.615570 N\n0.081529 0.697099 0.674365 N\n0.092836 0.977266 0.674365 N\n0.522733 0.615569 0.697098 N\n0.674365 0.081529 0.697099 N\n0.418470 0.825634 0.802901 N\n0.884431 0.977267 0.802902 N\n0.802901 0.418470 0.825634 N\n0.522734 0.407165 0.825635 N\n0.407164 0.081529 0.884430 N\n0.977267 0.802902 0.884431 N\n0.022733 0.325635 0.907164 N\n0.384431 0.581529 0.907164 N\n0.115569 0.592835 0.918470 N\n0.302901 0.325635 0.918471 N\n0.674365 0.092836 0.977266 N\n0.802902 0.884431 0.977267 N\n0.750000 0.875000 0.125000 Nb\n0.875000 0.249999 0.125000 Nb\n0.125000 0.875000 0.249999 Nb\n0.625000 0.375000 0.250000 Nb\n0.624999 0.750000 0.375000 Nb\n0.250000 0.625000 0.375000 Nb\n0.750000 0.375000 0.624999 Nb\n0.375000 0.250000 0.625000 Nb\n0.875000 0.125000 0.750000 Nb\n0.375000 0.624999 0.750000 Nb\n0.249999 0.125000 0.875000 Nb\n0.125000 0.750000 0.875000 Nb\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Gd",
"N",
"Nb",
"Re"
],
"chemical_system": "Gd-N-Nb-Re",
"density": 8.115251480619014,
"density_atomic": 0.07571272963444801,
"volume": 1056.6254893496978,
"volume_molar": 7.953934284334701,
"formula_full": "Gd12 Nb12 Re8 N48",
"formula_reduced": "Gd3Nb3(ReN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.826758954331103,
"spacegroup": 230
},
{
"id": "oqmd-1350489",
"created_at": "2022-09-04T15:46:58.441148Z",
"updated_at": "2022-09-04T15:46:58.441175Z",
"structure_string": "Lu12 Mo12 W8 N48\n1.0\n-6.279829 6.279829 6.279829\n6.279829 -6.279829 6.279829\n6.279829 6.279829 -6.279829\nLu Mo N W\n12 12 48 8\ndirect\n0.375000 0.750000 0.124999 Lu\n0.250000 0.375000 0.125000 Lu\n0.375000 0.125000 0.250000 Lu\n0.875000 0.625000 0.250000 Lu\n0.750000 0.124999 0.375000 Lu\n0.125000 0.250000 0.375000 Lu\n0.875000 0.750000 0.625000 Lu\n0.250000 0.875000 0.625000 Lu\n0.124999 0.375000 0.750000 Lu\n0.625000 0.875000 0.750000 Lu\n0.750000 0.625000 0.875000 Lu\n0.625000 0.250000 0.875000 Lu\n0.875000 0.250000 0.125000 Mo\n0.750000 0.875000 0.125000 Mo\n0.625000 0.375000 0.250000 Mo\n0.125000 0.875000 0.250000 Mo\n0.250000 0.625000 0.375000 Mo\n0.625000 0.750000 0.375000 Mo\n0.375000 0.250000 0.625000 Mo\n0.750000 0.375000 0.625000 Mo\n0.875000 0.125000 0.750000 Mo\n0.375000 0.625000 0.750000 Mo\n0.250000 0.125000 0.875000 Mo\n0.125000 0.750000 0.875000 Mo\n0.205860 0.119536 0.026114 N\n0.320254 0.906578 0.026115 N\n0.705860 0.679746 0.086324 N\n0.880463 0.406578 0.086324 N\n0.973886 0.679746 0.093422 N\n0.619536 0.413676 0.093422 N\n0.026114 0.205860 0.119536 N\n0.593422 0.913676 0.119537 N\n0.205861 0.586324 0.179746 N\n0.473886 0.593421 0.179746 N\n0.119536 0.026114 0.205860 N\n0.586324 0.179746 0.205861 N\n0.473886 0.380463 0.294139 N\n0.320254 0.913675 0.294139 N\n0.913675 0.294139 0.320254 N\n0.906578 0.026115 0.320254 N\n0.586324 0.906577 0.380463 N\n0.294139 0.473886 0.380463 N\n0.820253 0.526114 0.406577 N\n0.086324 0.880463 0.406578 N\n0.820254 0.794139 0.413676 N\n0.093422 0.619536 0.413676 N\n0.593421 0.179746 0.473886 N\n0.380463 0.294139 0.473886 N\n0.406577 0.820253 0.526114 N\n0.619537 0.705861 0.526115 N\n0.179746 0.205861 0.586324 N\n0.906577 0.380463 0.586324 N\n0.179746 0.473886 0.593421 N\n0.913676 0.119537 0.593422 N\n0.413676 0.093422 0.619536 N\n0.705861 0.526115 0.619537 N\n0.086324 0.705860 0.679746 N\n0.093422 0.973886 0.679746 N\n0.679746 0.086324 0.705860 N\n0.526115 0.619537 0.705861 N\n0.880463 0.973885 0.794139 N\n0.413676 0.820254 0.794139 N\n0.526114 0.406577 0.820253 N\n0.794139 0.413676 0.820254 N\n0.973885 0.794139 0.880463 N\n0.406578 0.086324 0.880463 N\n0.380463 0.586324 0.906577 N\n0.026115 0.320254 0.906578 N\n0.294139 0.320254 0.913675 N\n0.119537 0.593422 0.913676 N\n0.794139 0.880463 0.973885 N\n0.679746 0.093422 0.973886 N\n0.000000 0.000000 0.000000 W\n0.499999 0.000000 0.000000 W\n0.000000 0.499999 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.499999 W\n0.499999 0.499999 0.499999 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Lu",
"Mo",
"N",
"W"
],
"chemical_system": "Lu-Mo-N-W",
"density": 9.041710630308819,
"density_atomic": 0.08075818345840727,
"volume": 990.6116826067819,
"volume_molar": 7.457003738948106,
"formula_full": "Lu12 Mo12 W8 N48",
"formula_reduced": "Lu3Mo3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.846134636081102,
"spacegroup": 230
},
{
"id": "oqmd-1350658",
"created_at": "2022-09-04T15:46:58.447922Z",
"updated_at": "2022-09-04T15:46:58.447955Z",
"structure_string": "Nd12 Nb12 W8 N48\n1.0\n-6.507563 6.507563 6.507563\n6.507563 -6.507563 6.507563\n6.507563 6.507563 -6.507563\nN Nb Nd W\n48 12 12 8\ndirect\n0.194819 0.114592 0.019104 N\n0.324285 0.904511 0.019104 N\n0.885408 0.404512 0.080227 N\n0.694818 0.675715 0.080227 N\n0.614592 0.419773 0.095488 N\n0.980896 0.675715 0.095488 N\n0.019104 0.194819 0.114592 N\n0.595488 0.919773 0.114592 N\n0.194819 0.580226 0.175715 N\n0.480896 0.595488 0.175715 N\n0.114592 0.019104 0.194819 N\n0.580226 0.175715 0.194819 N\n0.480896 0.385408 0.305181 N\n0.324285 0.919773 0.305181 N\n0.904511 0.019104 0.324285 N\n0.919773 0.305181 0.324285 N\n0.305181 0.480896 0.385408 N\n0.580226 0.904511 0.385408 N\n0.824285 0.519104 0.404512 N\n0.080227 0.885408 0.404512 N\n0.095488 0.614592 0.419773 N\n0.824285 0.805181 0.419773 N\n0.385408 0.305181 0.480896 N\n0.595488 0.175715 0.480896 N\n0.404512 0.824285 0.519104 N\n0.614592 0.694818 0.519104 N\n0.175715 0.194819 0.580226 N\n0.904511 0.385408 0.580226 N\n0.919773 0.114592 0.595488 N\n0.175715 0.480896 0.595488 N\n0.419773 0.095488 0.614592 N\n0.694818 0.519104 0.614592 N\n0.080227 0.694818 0.675715 N\n0.095488 0.980896 0.675715 N\n0.675715 0.080227 0.694818 N\n0.519104 0.614592 0.694818 N\n0.885408 0.980896 0.805181 N\n0.419773 0.824285 0.805181 N\n0.519104 0.404512 0.824285 N\n0.805181 0.419773 0.824285 N\n0.980896 0.805181 0.885408 N\n0.404512 0.080227 0.885408 N\n0.385408 0.580226 0.904511 N\n0.019104 0.324285 0.904511 N\n0.305181 0.324285 0.919773 N\n0.114592 0.595488 0.919773 N\n0.805181 0.885408 0.980896 N\n0.675715 0.095488 0.980896 N\n0.750000 0.875000 0.125000 Nb\n0.875000 0.250000 0.125000 Nb\n0.625000 0.375000 0.250000 Nb\n0.125000 0.875000 0.250000 Nb\n0.625000 0.750000 0.375000 Nb\n0.250000 0.625000 0.375000 Nb\n0.750000 0.375000 0.625000 Nb\n0.375000 0.250000 0.625000 Nb\n0.375000 0.625000 0.750000 Nb\n0.875000 0.125000 0.750000 Nb\n0.250000 0.125000 0.875000 Nb\n0.125000 0.750000 0.875000 Nb\n0.250000 0.375000 0.125000 Nd\n0.375000 0.750000 0.125000 Nd\n0.375000 0.125000 0.250000 Nd\n0.875000 0.625000 0.250000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.125000 0.375000 0.750000 Nd\n0.625000 0.875000 0.750000 Nd\n0.625000 0.250000 0.875000 Nd\n0.750000 0.625000 0.875000 Nd\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"N",
"Nb",
"Nd",
"W"
],
"chemical_system": "N-Nb-Nd-W",
"density": 7.515051914670783,
"density_atomic": 0.07257296253590201,
"volume": 1102.3389042499653,
"volume_molar": 8.298050058271818,
"formula_full": "Nd12 Nb12 W8 N48",
"formula_reduced": "Nd3Nb3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.0045573528311,
"spacegroup": 230
},
{
"id": "oqmd-1350639",
"created_at": "2022-09-04T15:46:58.509867Z",
"updated_at": "2022-09-04T15:46:58.509886Z",
"structure_string": "Tm12 Sb12 Mo8 N48\n1.0\n-6.377488 6.377488 6.377488\n6.377488 -6.377488 6.377488\n6.377488 6.377488 -6.377488\nMo N Sb Tm\n8 48 12 12\ndirect\n0.000000 0.000000 0.000000 Mo\n0.499999 0.000000 0.000000 Mo\n0.000000 0.499999 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.499999 Mo\n0.499999 0.499999 0.499999 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.205249 0.117705 0.032642 N\n0.327394 0.914937 0.032643 N\n0.617706 0.412457 0.085063 N\n0.967357 0.672607 0.085063 N\n0.705249 0.672607 0.087543 N\n0.882294 0.414937 0.087543 N\n0.032642 0.205249 0.117705 N\n0.585063 0.912457 0.117706 N\n0.467357 0.585063 0.172606 N\n0.205249 0.587543 0.172606 N\n0.117705 0.032642 0.205249 N\n0.587543 0.172606 0.205249 N\n0.467357 0.382294 0.294751 N\n0.327394 0.912456 0.294751 N\n0.914937 0.032643 0.327394 N\n0.912456 0.294751 0.327394 N\n0.587543 0.914936 0.382294 N\n0.294751 0.467357 0.382294 N\n0.085063 0.617706 0.412457 N\n0.827394 0.794751 0.412457 N\n0.827393 0.532642 0.414936 N\n0.087543 0.882294 0.414937 N\n0.585063 0.172606 0.467357 N\n0.382294 0.294751 0.467357 N\n0.414936 0.827393 0.532642 N\n0.617706 0.705249 0.532643 N\n0.172606 0.467357 0.585063 N\n0.912457 0.117706 0.585063 N\n0.172606 0.205249 0.587543 N\n0.914936 0.382294 0.587543 N\n0.412457 0.085063 0.617706 N\n0.705249 0.532643 0.617706 N\n0.085063 0.967357 0.672607 N\n0.087543 0.705249 0.672607 N\n0.672607 0.087543 0.705249 N\n0.532643 0.617706 0.705249 N\n0.882293 0.967357 0.794750 N\n0.412457 0.827394 0.794751 N\n0.532642 0.414936 0.827393 N\n0.794751 0.412457 0.827394 N\n0.967357 0.794750 0.882293 N\n0.414937 0.087543 0.882294 N\n0.294751 0.327394 0.912456 N\n0.117706 0.585063 0.912457 N\n0.382294 0.587543 0.914936 N\n0.032643 0.327394 0.914937 N\n0.794750 0.882293 0.967357 N\n0.672607 0.085063 0.967357 N\n0.750000 0.875000 0.125000 Sb\n0.875000 0.250000 0.125001 Sb\n0.625000 0.375000 0.250000 Sb\n0.125001 0.875000 0.250000 Sb\n0.625000 0.750000 0.375000 Sb\n0.250000 0.625000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.375000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.250000 0.125001 0.875000 Sb\n0.250000 0.375000 0.125000 Tm\n0.375000 0.750000 0.125000 Tm\n0.375000 0.125000 0.250000 Tm\n0.875000 0.625000 0.250000 Tm\n0.125000 0.250000 0.375000 Tm\n0.750000 0.125000 0.375000 Tm\n0.875000 0.750000 0.625000 Tm\n0.250000 0.875000 0.625000 Tm\n0.125000 0.375000 0.750000 Tm\n0.625000 0.875000 0.750000 Tm\n0.625000 0.250000 0.875000 Tm\n0.750000 0.625000 0.875000 Tm\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mo",
"N",
"Sb",
"Tm"
],
"chemical_system": "Mo-N-Sb-Tm",
"density": 7.887257564700422,
"density_atomic": 0.07710473437184268,
"volume": 1037.5497776076202,
"volume_molar": 7.810338507824731,
"formula_full": "Tm12 Sb12 Mo8 N48",
"formula_reduced": "Tm3Sb3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.369481019206104,
"spacegroup": 230
},
{
"id": "oqmd-1350515",
"created_at": "2022-09-04T15:46:58.511651Z",
"updated_at": "2022-09-04T15:46:58.511678Z",
"structure_string": "Tb12 Re8 W12 N48\n1.0\n-6.366516 6.366516 6.366516\n6.366516 -6.366516 6.366516\n6.366516 6.366516 -6.366516\nN Re Tb W\n48 8 12 12\ndirect\n0.199151 0.115683 0.019370 N\n0.320219 0.903687 0.019370 N\n0.699151 0.679781 0.083468 N\n0.884317 0.403687 0.083468 N\n0.980630 0.679781 0.096313 N\n0.615683 0.416532 0.096313 N\n0.019370 0.199151 0.115683 N\n0.596314 0.916533 0.115683 N\n0.480630 0.596314 0.179781 N\n0.199151 0.583468 0.179781 N\n0.115683 0.019370 0.199151 N\n0.583468 0.179781 0.199151 N\n0.320218 0.916532 0.300849 N\n0.480630 0.384317 0.300849 N\n0.916532 0.300849 0.320218 N\n0.903687 0.019370 0.320219 N\n0.300849 0.480630 0.384317 N\n0.583467 0.903687 0.384317 N\n0.820219 0.519370 0.403687 N\n0.083468 0.884317 0.403687 N\n0.096313 0.615683 0.416532 N\n0.820219 0.800849 0.416532 N\n0.596314 0.179781 0.480630 N\n0.384317 0.300849 0.480630 N\n0.403687 0.820219 0.519370 N\n0.615684 0.699152 0.519370 N\n0.903687 0.384317 0.583467 N\n0.179781 0.199151 0.583468 N\n0.916533 0.115683 0.596314 N\n0.179781 0.480630 0.596314 N\n0.416532 0.096313 0.615683 N\n0.699152 0.519370 0.615684 N\n0.083468 0.699151 0.679781 N\n0.096313 0.980630 0.679781 N\n0.679781 0.083468 0.699151 N\n0.519370 0.615684 0.699152 N\n0.416532 0.820219 0.800849 N\n0.884317 0.980630 0.800849 N\n0.519370 0.403687 0.820219 N\n0.800849 0.416532 0.820219 N\n0.403687 0.083468 0.884317 N\n0.980630 0.800849 0.884317 N\n0.384317 0.583467 0.903687 N\n0.019370 0.320219 0.903687 N\n0.300849 0.320218 0.916532 N\n0.115683 0.596314 0.916533 N\n0.679781 0.096313 0.980630 N\n0.800849 0.884317 0.980630 N\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n0.250000 0.375000 0.125000 Tb\n0.375000 0.750000 0.125000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.625000 0.250000 Tb\n0.750000 0.125000 0.375000 Tb\n0.125000 0.250000 0.375000 Tb\n0.250000 0.875000 0.625000 Tb\n0.875000 0.750000 0.625000 Tb\n0.125000 0.375000 0.750000 Tb\n0.625000 0.875000 0.750000 Tb\n0.625000 0.250000 0.875000 Tb\n0.750000 0.625000 0.875000 Tb\n0.875000 0.250000 0.125000 W\n0.750000 0.875000 0.125000 W\n0.625000 0.375000 0.250000 W\n0.125000 0.875000 0.250000 W\n0.250000 0.625000 0.375000 W\n0.625000 0.750000 0.375000 W\n0.375000 0.250000 0.625000 W\n0.750000 0.375000 0.625000 W\n0.875000 0.125000 0.750000 W\n0.375000 0.625000 0.750000 W\n0.125000 0.750000 0.875000 W\n0.250000 0.125000 0.875000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"N",
"Re",
"Tb",
"W"
],
"chemical_system": "N-Re-Tb-W",
"density": 10.09505128941624,
"density_atomic": 0.07750406673535415,
"volume": 1032.2039006439297,
"volume_molar": 7.7700964783735,
"formula_full": "Tb12 Re8 W12 N48",
"formula_reduced": "Tb3Re2(WN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.673907175531103,
"spacegroup": 230
},
{
"id": "oqmd-1350679",
"created_at": "2022-09-04T15:46:58.560168Z",
"updated_at": "2022-09-04T15:46:58.560190Z",
"structure_string": "Nd12 Ta12 Mo8 N48\n1.0\n-6.496296 6.496296 6.496296\n6.496296 -6.496296 6.496296\n6.496296 6.496296 -6.496296\nMo N Nd Ta\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\n0.195967 0.114142 0.019068 N\n0.323101 0.904926 0.019068 N\n0.885859 0.404926 0.081825 N\n0.695967 0.676899 0.081825 N\n0.980933 0.676900 0.095074 N\n0.614142 0.418174 0.095074 N\n0.595074 0.918174 0.114141 N\n0.019068 0.195967 0.114142 N\n0.195967 0.581825 0.176899 N\n0.480933 0.595074 0.176899 N\n0.581825 0.176899 0.195967 N\n0.114142 0.019068 0.195967 N\n0.480933 0.385858 0.304033 N\n0.323100 0.918175 0.304033 N\n0.918175 0.304033 0.323100 N\n0.904926 0.019068 0.323101 N\n0.304033 0.480933 0.385858 N\n0.581825 0.904926 0.385858 N\n0.823101 0.519067 0.404926 N\n0.081825 0.885859 0.404926 N\n0.095074 0.614142 0.418174 N\n0.823101 0.804034 0.418174 N\n0.595074 0.176899 0.480933 N\n0.385858 0.304033 0.480933 N\n0.614141 0.695967 0.519067 N\n0.404926 0.823101 0.519067 N\n0.904926 0.385858 0.581825 N\n0.176899 0.195967 0.581825 N\n0.918174 0.114141 0.595074 N\n0.176899 0.480933 0.595074 N\n0.695967 0.519067 0.614141 N\n0.418174 0.095074 0.614142 N\n0.081825 0.695967 0.676899 N\n0.095074 0.980933 0.676900 N\n0.676899 0.081825 0.695967 N\n0.519067 0.614141 0.695967 N\n0.418174 0.823101 0.804034 N\n0.885859 0.980933 0.804034 N\n0.519067 0.404926 0.823101 N\n0.804034 0.418174 0.823101 N\n0.404926 0.081825 0.885859 N\n0.980933 0.804034 0.885859 N\n0.019068 0.323101 0.904926 N\n0.385858 0.581825 0.904926 N\n0.114141 0.595074 0.918174 N\n0.304033 0.323100 0.918175 N\n0.676900 0.095074 0.980933 N\n0.804034 0.885859 0.980933 N\n0.250000 0.375000 0.125000 Nd\n0.375001 0.750000 0.125000 Nd\n0.375000 0.125000 0.250000 Nd\n0.875000 0.625000 0.250000 Nd\n0.125000 0.250000 0.375000 Nd\n0.750000 0.125000 0.375001 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.125000 0.375001 0.750000 Nd\n0.625000 0.875000 0.750000 Nd\n0.625000 0.250000 0.875000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.874999 0.125000 Ta\n0.875000 0.250000 0.125000 Ta\n0.625000 0.375000 0.250000 Ta\n0.125000 0.875000 0.250000 Ta\n0.625000 0.750000 0.375000 Ta\n0.250000 0.625000 0.375000 Ta\n0.750000 0.375000 0.625000 Ta\n0.375000 0.250000 0.625000 Ta\n0.874999 0.125000 0.750000 Ta\n0.375000 0.625000 0.750000 Ta\n0.125000 0.750000 0.874999 Ta\n0.250000 0.125000 0.875000 Ta\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mo",
"N",
"Nd",
"Ta"
],
"chemical_system": "Mo-N-Nd-Ta",
"density": 8.089195718198466,
"density_atomic": 0.07295122357115243,
"volume": 1096.623141926778,
"volume_molar": 8.255023651695645,
"formula_full": "Nd12 Ta12 Mo8 N48",
"formula_reduced": "Nd3Ta3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.987430390581103,
"spacegroup": 230
},
{
"id": "oqmd-1350672",
"created_at": "2022-09-04T15:46:58.537826Z",
"updated_at": "2022-09-04T15:46:58.537849Z",
"structure_string": "Er12 Sb12 W8 N48\n1.0\n-6.395680 6.395680 6.395680\n6.395680 -6.395680 6.395680\n6.395680 6.395680 -6.395680\nEr N Sb W\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Er\n0.375000 0.750000 0.125000 Er\n0.375000 0.125000 0.250000 Er\n0.875000 0.625000 0.250000 Er\n0.750000 0.125000 0.375000 Er\n0.125000 0.250000 0.375000 Er\n0.875000 0.750000 0.625000 Er\n0.250000 0.875000 0.625000 Er\n0.125000 0.375000 0.750000 Er\n0.625000 0.875000 0.750000 Er\n0.750000 0.625000 0.875000 Er\n0.625000 0.250000 0.875000 Er\n0.203222 0.117698 0.030890 N\n0.327668 0.913192 0.030890 N\n0.882302 0.413192 0.085524 N\n0.703222 0.672332 0.085524 N\n0.617698 0.414476 0.086808 N\n0.969110 0.672332 0.086808 N\n0.030890 0.203222 0.117698 N\n0.586808 0.914476 0.117698 N\n0.203222 0.585524 0.172332 N\n0.469110 0.586808 0.172332 N\n0.117698 0.030890 0.203222 N\n0.585524 0.172332 0.203222 N\n0.469110 0.382302 0.296778 N\n0.327668 0.914476 0.296778 N\n0.913192 0.030890 0.327668 N\n0.914476 0.296778 0.327668 N\n0.296778 0.469110 0.382302 N\n0.585524 0.913192 0.382302 N\n0.085524 0.882302 0.413192 N\n0.827668 0.530890 0.413192 N\n0.086808 0.617698 0.414476 N\n0.827668 0.796778 0.414476 N\n0.382302 0.296778 0.469110 N\n0.586808 0.172332 0.469110 N\n0.617698 0.703222 0.530890 N\n0.413192 0.827668 0.530890 N\n0.172332 0.203222 0.585524 N\n0.913192 0.382302 0.585524 N\n0.914476 0.117698 0.586808 N\n0.172332 0.469110 0.586808 N\n0.414476 0.086808 0.617698 N\n0.703222 0.530890 0.617698 N\n0.085524 0.703222 0.672332 N\n0.086808 0.969110 0.672332 N\n0.672332 0.085524 0.703222 N\n0.530890 0.617698 0.703222 N\n0.414476 0.827668 0.796778 N\n0.882302 0.969110 0.796778 N\n0.796778 0.414476 0.827668 N\n0.530890 0.413192 0.827668 N\n0.413192 0.085524 0.882302 N\n0.969110 0.796778 0.882302 N\n0.030890 0.327668 0.913192 N\n0.382302 0.585524 0.913192 N\n0.117698 0.586808 0.914476 N\n0.296778 0.327668 0.914476 N\n0.672332 0.086808 0.969110 N\n0.796778 0.882302 0.969110 N\n0.750000 0.875000 0.125000 Sb\n0.875000 0.250000 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.125000 0.875000 0.250000 Sb\n0.625000 0.750000 0.375000 Sb\n0.250000 0.625000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.375000 0.625000 Sb\n0.375000 0.625000 0.750000 Sb\n0.875000 0.125000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.125000 0.750000 0.875000 Sb\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Er",
"N",
"Sb",
"W"
],
"chemical_system": "Er-N-Sb-W",
"density": 8.904100697649904,
"density_atomic": 0.07644864935520826,
"volume": 1046.4540665498337,
"volume_molar": 7.877367109546881,
"formula_full": "Er12 Sb12 W8 N48",
"formula_reduced": "Er3Sb3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.474936586456103,
"spacegroup": 230
},
{
"id": "oqmd-1350691",
"created_at": "2022-09-04T15:46:58.594464Z",
"updated_at": "2022-09-04T15:46:58.594498Z",
"structure_string": "Ce12 Sn12 W8 N48\n1.0\n-6.599765 6.599765 6.599765\n6.599765 -6.599765 6.599765\n6.599765 6.599765 -6.599765\nCe N Sn W\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Ce\n0.375000 0.750000 0.125000 Ce\n0.375000 0.125000 0.250000 Ce\n0.875000 0.625000 0.250000 Ce\n0.125000 0.250000 0.375000 Ce\n0.750000 0.125000 0.375000 Ce\n0.875000 0.750000 0.624999 Ce\n0.250000 0.875000 0.625000 Ce\n0.125000 0.375000 0.750000 Ce\n0.624999 0.875000 0.750000 Ce\n0.625000 0.250000 0.875000 Ce\n0.750000 0.624999 0.875000 Ce\n0.330172 0.912048 0.024774 N\n0.194602 0.112726 0.024774 N\n0.694602 0.669828 0.081876 N\n0.887275 0.412049 0.081877 N\n0.975226 0.669828 0.087951 N\n0.612726 0.418123 0.087952 N\n0.587951 0.918124 0.112725 N\n0.024774 0.194602 0.112726 N\n0.475226 0.587952 0.169828 N\n0.194602 0.581877 0.169828 N\n0.581877 0.169828 0.194602 N\n0.112726 0.024774 0.194602 N\n0.475226 0.387275 0.305398 N\n0.330172 0.918124 0.305398 N\n0.912048 0.024774 0.330172 N\n0.918124 0.305398 0.330172 N\n0.581877 0.912049 0.387274 N\n0.305398 0.475226 0.387275 N\n0.081877 0.887275 0.412049 N\n0.830172 0.524774 0.412049 N\n0.087952 0.612726 0.418123 N\n0.830172 0.805398 0.418123 N\n0.587952 0.169828 0.475226 N\n0.387275 0.305398 0.475226 N\n0.612726 0.694602 0.524774 N\n0.412049 0.830172 0.524774 N\n0.912049 0.387274 0.581877 N\n0.169828 0.194602 0.581877 N\n0.918124 0.112725 0.587951 N\n0.169828 0.475226 0.587952 N\n0.418123 0.087952 0.612726 N\n0.694602 0.524774 0.612726 N\n0.081876 0.694602 0.669828 N\n0.087951 0.975226 0.669828 N\n0.669828 0.081876 0.694602 N\n0.524774 0.612726 0.694602 N\n0.418123 0.830172 0.805398 N\n0.887275 0.975226 0.805398 N\n0.524774 0.412049 0.830172 N\n0.805398 0.418123 0.830172 N\n0.412049 0.081877 0.887275 N\n0.975226 0.805398 0.887275 N\n0.024774 0.330172 0.912048 N\n0.387274 0.581877 0.912049 N\n0.112725 0.587951 0.918124 N\n0.305398 0.330172 0.918124 N\n0.669828 0.087951 0.975226 N\n0.805398 0.887275 0.975226 N\n0.875000 0.250001 0.125000 Sn\n0.750000 0.875000 0.125000 Sn\n0.624999 0.375000 0.250000 Sn\n0.125000 0.875000 0.250001 Sn\n0.250000 0.624999 0.375000 Sn\n0.625000 0.750000 0.375000 Sn\n0.375000 0.250000 0.624999 Sn\n0.750000 0.375000 0.625000 Sn\n0.875000 0.125000 0.750000 Sn\n0.375000 0.625000 0.750000 Sn\n0.125000 0.750000 0.875000 Sn\n0.250001 0.125000 0.875000 Sn\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ce",
"N",
"Sn",
"W"
],
"chemical_system": "Ce-N-Sn-W",
"density": 7.580125997431633,
"density_atomic": 0.06957361673129497,
"volume": 1149.861165173768,
"volume_molar": 8.655782238917551,
"formula_full": "Ce12 Sn12 W8 N48",
"formula_reduced": "Ce3Sn3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.339359199483783,
"spacegroup": 230
},
{
"id": "oqmd-1350693",
"created_at": "2022-09-04T15:46:58.620246Z",
"updated_at": "2022-09-04T15:46:58.620266Z",
"structure_string": "Gd12 Re8 Sb12 N48\n1.0\n-6.444100 6.444100 6.444100\n6.444100 -6.444100 6.444100\n6.444100 6.444100 -6.444100\nGd N Re Sb\n12 48 8 12\ndirect\n0.250000 0.375000 0.125000 Gd\n0.375000 0.750000 0.125000 Gd\n0.375000 0.125000 0.250000 Gd\n0.875000 0.625000 0.250000 Gd\n0.125000 0.250000 0.375000 Gd\n0.750000 0.125000 0.375000 Gd\n0.875000 0.750000 0.625000 Gd\n0.250000 0.875000 0.625000 Gd\n0.125000 0.375000 0.750000 Gd\n0.625000 0.875000 0.750000 Gd\n0.625000 0.250000 0.875000 Gd\n0.750000 0.625000 0.875000 Gd\n0.198999 0.116371 0.028822 N\n0.329823 0.912452 0.028822 N\n0.883629 0.412452 0.082628 N\n0.698999 0.670177 0.082628 N\n0.971178 0.670177 0.087548 N\n0.616371 0.417372 0.087548 N\n0.028822 0.198999 0.116371 N\n0.587548 0.917372 0.116371 N\n0.198999 0.582628 0.170177 N\n0.471178 0.587548 0.170177 N\n0.116371 0.028822 0.198999 N\n0.582628 0.170177 0.198999 N\n0.471178 0.383629 0.301001 N\n0.329823 0.917372 0.301001 N\n0.912452 0.028822 0.329823 N\n0.917372 0.301001 0.329823 N\n0.301001 0.471178 0.383629 N\n0.582628 0.912452 0.383629 N\n0.829823 0.528823 0.412452 N\n0.082628 0.883629 0.412452 N\n0.087548 0.616371 0.417372 N\n0.829823 0.801001 0.417372 N\n0.383629 0.301001 0.471178 N\n0.587548 0.170177 0.471178 N\n0.616371 0.698999 0.528823 N\n0.412452 0.829823 0.528823 N\n0.170177 0.198999 0.582628 N\n0.912452 0.383629 0.582628 N\n0.170177 0.471178 0.587548 N\n0.917372 0.116371 0.587548 N\n0.417372 0.087548 0.616371 N\n0.698999 0.528823 0.616371 N\n0.082628 0.698999 0.670177 N\n0.087548 0.971178 0.670177 N\n0.670177 0.082628 0.698999 N\n0.528823 0.616371 0.698999 N\n0.417372 0.829823 0.801001 N\n0.883629 0.971178 0.801001 N\n0.528823 0.412452 0.829823 N\n0.801001 0.417372 0.829823 N\n0.412452 0.082628 0.883629 N\n0.971178 0.801001 0.883629 N\n0.028822 0.329823 0.912452 N\n0.383629 0.582628 0.912452 N\n0.301001 0.329823 0.917372 N\n0.116371 0.587548 0.917372 N\n0.670177 0.087548 0.971178 N\n0.801001 0.883629 0.971178 N\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n0.750000 0.875000 0.125000 Sb\n0.875000 0.250000 0.125000 Sb\n0.625000 0.375000 0.250000 Sb\n0.125000 0.875000 0.250000 Sb\n0.250000 0.625000 0.375000 Sb\n0.625000 0.750000 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.375000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.125000 0.750000 0.875000 Sb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Gd",
"N",
"Re",
"Sb"
],
"chemical_system": "Gd-N-Re-Sb",
"density": 8.547942341472561,
"density_atomic": 0.07473829430026949,
"volume": 1070.401736472484,
"volume_molar": 8.057637408482156,
"formula_full": "Gd12 Re8 Sb12 N48",
"formula_reduced": "Gd3Re2(SbN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.295802917831104,
"spacegroup": 230
}
]
}