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=100",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nsites&page=98",
"results": [
{
"id": "oqmd-1350585",
"created_at": "2022-09-04T15:46:57.567478Z",
"updated_at": "2022-09-04T15:46:57.567511Z",
"structure_string": "Er12 Ta12 Mo8 N48\n1.0\n-6.365251 6.365251 6.365251\n6.365251 -6.365251 6.365251\n6.365251 6.365251 -6.365251\nEr Mo N Ta\n12 8 48 12\ndirect\n0.250000 0.375000 0.125000 Er\n0.375000 0.750000 0.125001 Er\n0.375000 0.125000 0.250000 Er\n0.875000 0.625000 0.250000 Er\n0.750000 0.125001 0.375000 Er\n0.125000 0.250000 0.375000 Er\n0.250000 0.875000 0.625000 Er\n0.875000 0.750000 0.625001 Er\n0.125001 0.375000 0.750000 Er\n0.625001 0.875000 0.750000 Er\n0.625000 0.250000 0.875000 Er\n0.750000 0.625001 0.875000 Er\n0.000000 0.000000 0.000000 Mo\n0.500001 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500001 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500001 Mo\n0.500001 0.500001 0.500001 Mo\n0.323860 0.908890 0.026687 N\n0.202828 0.117798 0.026688 N\n0.882202 0.408890 0.085030 N\n0.702828 0.676140 0.085030 N\n0.617798 0.414970 0.091110 N\n0.973313 0.676140 0.091110 N\n0.591110 0.914970 0.117797 N\n0.026688 0.202828 0.117798 N\n0.473313 0.591111 0.176140 N\n0.202827 0.585030 0.176140 N\n0.585030 0.176140 0.202827 N\n0.117798 0.026688 0.202828 N\n0.473313 0.382203 0.297173 N\n0.323860 0.914971 0.297173 N\n0.908890 0.026687 0.323860 N\n0.914971 0.297173 0.323860 N\n0.297173 0.473313 0.382203 N\n0.585030 0.908890 0.382203 N\n0.085030 0.882202 0.408890 N\n0.823861 0.526688 0.408890 N\n0.091110 0.617798 0.414970 N\n0.823860 0.797173 0.414970 N\n0.591111 0.176140 0.473313 N\n0.382203 0.297173 0.473313 N\n0.617797 0.702827 0.526687 N\n0.408890 0.823861 0.526688 N\n0.176140 0.202827 0.585030 N\n0.908890 0.382203 0.585030 N\n0.914970 0.117797 0.591110 N\n0.176140 0.473313 0.591111 N\n0.702827 0.526687 0.617797 N\n0.414970 0.091110 0.617798 N\n0.091110 0.973313 0.676140 N\n0.085030 0.702828 0.676140 N\n0.526687 0.617797 0.702827 N\n0.676140 0.085030 0.702828 N\n0.414970 0.823860 0.797173 N\n0.882203 0.973314 0.797174 N\n0.797173 0.414970 0.823860 N\n0.526688 0.408890 0.823861 N\n0.408890 0.085030 0.882202 N\n0.973314 0.797174 0.882203 N\n0.026687 0.323860 0.908890 N\n0.382203 0.585030 0.908890 N\n0.117797 0.591110 0.914970 N\n0.297173 0.323860 0.914971 N\n0.676140 0.091110 0.973313 N\n0.797174 0.882203 0.973314 N\n0.875000 0.250000 0.125000 Ta\n0.750000 0.875000 0.125000 Ta\n0.125000 0.875000 0.250000 Ta\n0.625001 0.375000 0.250000 Ta\n0.250000 0.625001 0.375000 Ta\n0.625000 0.750000 0.375000 Ta\n0.750000 0.375000 0.625000 Ta\n0.375000 0.250000 0.625001 Ta\n0.875000 0.125000 0.750000 Ta\n0.375000 0.625000 0.750000 Ta\n0.250000 0.125000 0.875000 Ta\n0.125000 0.750000 0.875000 Ta\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Er",
"Mo",
"N",
"Ta"
],
"chemical_system": "Er-Mo-N-Ta",
"density": 9.043765603944067,
"density_atomic": 0.07755028429861016,
"volume": 1031.5887391457795,
"volume_molar": 7.765465741958509,
"formula_full": "Er12 Ta12 Mo8 N48",
"formula_reduced": "Er3Ta3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.0078247980811,
"spacegroup": 230
},
{
"id": "oqmd-1277501",
"created_at": "2022-09-04T15:42:06.164962Z",
"updated_at": "2022-09-04T15:42:06.164988Z",
"structure_string": "Mg12 Cr8 Ge12 O48\n1.0\n-5.919550 5.919550 5.919550\n5.919550 -5.919550 5.919550\n5.919550 5.919550 -5.919550\nCr Ge Mg O\n8 12 12 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\n0.000000 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\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.625000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.208800 0.121700 0.018500 O\n0.309700 0.896800 0.018500 O\n0.878300 0.396800 0.087100 O\n0.708800 0.690300 0.087100 O\n0.621700 0.412900 0.103200 O\n0.981500 0.690300 0.103200 O\n0.018500 0.208800 0.121700 O\n0.603200 0.912900 0.121700 O\n0.208800 0.587100 0.190300 O\n0.481500 0.603200 0.190300 O\n0.121700 0.018500 0.208800 O\n0.587100 0.190300 0.208800 O\n0.481500 0.378300 0.291200 O\n0.309700 0.912900 0.291200 O\n0.896800 0.018500 0.309700 O\n0.912900 0.291200 0.309700 O\n0.291200 0.481500 0.378300 O\n0.587100 0.896800 0.378300 O\n0.809700 0.518500 0.396800 O\n0.087100 0.878300 0.396800 O\n0.103200 0.621700 0.412900 O\n0.809700 0.791200 0.412900 O\n0.603200 0.190300 0.481500 O\n0.378300 0.291200 0.481500 O\n0.621700 0.708800 0.518500 O\n0.396800 0.809700 0.518500 O\n0.190300 0.208800 0.587100 O\n0.896800 0.378300 0.587100 O\n0.912900 0.121700 0.603200 O\n0.190300 0.481500 0.603200 O\n0.412900 0.103200 0.621700 O\n0.708800 0.518500 0.621700 O\n0.087100 0.708800 0.690300 O\n0.103200 0.981500 0.690300 O\n0.690300 0.087100 0.708800 O\n0.518500 0.621700 0.708800 O\n0.412900 0.809700 0.791200 O\n0.878300 0.981500 0.791200 O\n0.518500 0.396800 0.809700 O\n0.791200 0.412900 0.809700 O\n0.396800 0.087100 0.878300 O\n0.981500 0.791200 0.878300 O\n0.018500 0.309700 0.896800 O\n0.378300 0.587100 0.896800 O\n0.291200 0.309700 0.912900 O\n0.121700 0.603200 0.912900 O\n0.690300 0.103200 0.981500 O\n0.791200 0.878300 0.981500 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cr",
"Ge",
"Mg",
"O"
],
"chemical_system": "Cr-Ge-Mg-O",
"density": 4.697728621772059,
"density_atomic": 0.09641928708076991,
"volume": 829.7095158252356,
"volume_molar": 6.24578436776377,
"formula_full": "Mg12 Cr8 Ge12 O48",
"formula_reduced": "Mg3Cr2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.37278651882818,
"spacegroup": 230
},
{
"id": "oqmd-1350586",
"created_at": "2022-09-04T15:46:57.494857Z",
"updated_at": "2022-09-04T15:46:57.494884Z",
"structure_string": "Y12 Ta12 Mo8 N48\n1.0\n-6.399302 6.399302 6.399302\n6.399302 -6.399302 6.399302\n6.399302 6.399302 -6.399302\nMo N Ta 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\n0.200881 0.116791 0.024564 N\n0.323684 0.907773 0.024564 N\n0.883209 0.407773 0.084090 N\n0.700880 0.676316 0.084090 N\n0.616791 0.415910 0.092226 N\n0.975435 0.676316 0.092226 N\n0.024564 0.200881 0.116791 N\n0.592226 0.915910 0.116791 N\n0.200881 0.584090 0.176316 N\n0.475435 0.592226 0.176316 N\n0.116791 0.024564 0.200881 N\n0.584090 0.176316 0.200881 N\n0.475435 0.383209 0.299119 N\n0.323684 0.915910 0.299119 N\n0.915910 0.299119 0.323684 N\n0.907773 0.024564 0.323684 N\n0.299119 0.475435 0.383209 N\n0.584090 0.907773 0.383209 N\n0.823684 0.524564 0.407773 N\n0.084090 0.883209 0.407773 N\n0.092226 0.616791 0.415910 N\n0.823684 0.799119 0.415910 N\n0.383209 0.299119 0.475435 N\n0.592226 0.176316 0.475435 N\n0.616791 0.700880 0.524564 N\n0.407773 0.823684 0.524564 N\n0.176316 0.200881 0.584090 N\n0.907773 0.383209 0.584090 N\n0.915910 0.116791 0.592226 N\n0.176316 0.475435 0.592226 N\n0.415910 0.092226 0.616791 N\n0.700880 0.524564 0.616791 N\n0.084090 0.700880 0.676316 N\n0.092226 0.975435 0.676316 N\n0.676316 0.084090 0.700880 N\n0.524564 0.616791 0.700880 N\n0.415910 0.823684 0.799119 N\n0.883209 0.975435 0.799119 N\n0.524564 0.407773 0.823684 N\n0.799119 0.415910 0.823684 N\n0.407773 0.084090 0.883209 N\n0.975435 0.799119 0.883209 N\n0.383209 0.584090 0.907773 N\n0.024564 0.323684 0.907773 N\n0.299119 0.323684 0.915910 N\n0.116791 0.592226 0.915910 N\n0.676316 0.092226 0.975435 N\n0.799119 0.883209 0.975435 N\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\n0.250000 0.125000 0.875000 Ta\n0.125000 0.750000 0.875000 Ta\n0.375000 0.750000 0.125000 Y\n0.250000 0.375000 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": [
"Mo",
"N",
"Ta",
"Y"
],
"chemical_system": "Mo-N-Ta-Y",
"density": 7.410704948614495,
"density_atomic": 0.07631891318365083,
"volume": 1048.2329564559068,
"volume_molar": 7.890758016310527,
"formula_full": "Y12 Ta12 Mo8 N48",
"formula_reduced": "Y3Ta3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -1.0013138998311,
"spacegroup": 230
},
{
"id": "oqmd-120113",
"created_at": "2022-09-04T15:52:18.795978Z",
"updated_at": "2022-09-04T15:52:18.796007Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.016348 6.016348 6.016348\n6.016348 -6.016348 6.016348\n6.016348 6.016348 -6.016348\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\n0.205411 0.116477 0.011201 O\n0.305790 0.894724 0.011201 O\n0.705411 0.694210 0.088934 O\n0.883523 0.394724 0.088934 O\n0.988799 0.694210 0.105276 O\n0.616477 0.411066 0.105276 O\n0.011201 0.205411 0.116477 O\n0.605276 0.911066 0.116477 O\n0.205411 0.588934 0.194210 O\n0.488799 0.605276 0.194210 O\n0.588934 0.194210 0.205411 O\n0.116477 0.011201 0.205411 O\n0.488799 0.383523 0.294589 O\n0.305790 0.911066 0.294589 O\n0.894724 0.011201 0.305790 O\n0.911066 0.294589 0.305790 O\n0.294589 0.488799 0.383523 O\n0.588934 0.894724 0.383523 O\n0.805790 0.511201 0.394724 O\n0.088934 0.883523 0.394724 O\n0.105276 0.616477 0.411066 O\n0.805790 0.794589 0.411066 O\n0.605276 0.194210 0.488799 O\n0.383523 0.294589 0.488799 O\n0.616477 0.705411 0.511201 O\n0.394724 0.805790 0.511201 O\n0.194210 0.205411 0.588934 O\n0.894724 0.383523 0.588934 O\n0.911066 0.116477 0.605276 O\n0.194210 0.488799 0.605276 O\n0.411066 0.105276 0.616477 O\n0.705411 0.511201 0.616477 O\n0.105276 0.988799 0.694210 O\n0.088934 0.705411 0.694210 O\n0.694210 0.088934 0.705411 O\n0.511201 0.616477 0.705411 O\n0.411066 0.805790 0.794589 O\n0.883523 0.988799 0.794589 O\n0.511201 0.394724 0.805790 O\n0.794589 0.411066 0.805790 O\n0.988799 0.794589 0.883523 O\n0.394724 0.088934 0.883523 O\n0.011201 0.305790 0.894724 O\n0.383523 0.588934 0.894724 O\n0.294589 0.305790 0.911066 O\n0.116477 0.605276 0.911066 O\n0.694210 0.105276 0.988799 O\n0.794589 0.883523 0.988799 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": 3.8749142268169363,
"density_atomic": 0.09183984642594302,
"volume": 871.0815959879645,
"volume_molar": 6.5572199806062175,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.9020399208686776,
"spacegroup": 230
},
{
"id": "oqmd-1350782",
"created_at": "2022-09-04T15:46:56.338476Z",
"updated_at": "2022-09-04T15:46:56.338504Z",
"structure_string": "Hg12 Sb12 Rh8 O48\n1.0\n-6.504038 6.504038 6.504038\n6.504038 -6.504038 6.504038\n6.504038 6.504038 -6.504038\nHg O Rh Sb\n12 48 8 12\ndirect\n0.250000 0.375000 0.125000 Hg\n0.375000 0.750000 0.125000 Hg\n0.375000 0.125000 0.250000 Hg\n0.875000 0.625000 0.250000 Hg\n0.750000 0.125000 0.375000 Hg\n0.125000 0.250000 0.375000 Hg\n0.875000 0.750000 0.625000 Hg\n0.250000 0.875000 0.625000 Hg\n0.125000 0.375000 0.750000 Hg\n0.625000 0.875000 0.750000 Hg\n0.750000 0.625000 0.875000 Hg\n0.625000 0.250000 0.875000 Hg\n0.197759 0.115125 0.024326 O\n0.326567 0.909202 0.024326 O\n0.884876 0.409202 0.082635 O\n0.697760 0.673433 0.082635 O\n0.615125 0.417365 0.090798 O\n0.975674 0.673433 0.090798 O\n0.024326 0.197759 0.115125 O\n0.590798 0.917366 0.115125 O\n0.197759 0.582635 0.173433 O\n0.475674 0.590798 0.173433 O\n0.115125 0.024326 0.197759 O\n0.582635 0.173433 0.197759 O\n0.475674 0.384876 0.302241 O\n0.326567 0.917366 0.302241 O\n0.917366 0.302241 0.326567 O\n0.909202 0.024326 0.326567 O\n0.302241 0.475674 0.384876 O\n0.582635 0.909202 0.384876 O\n0.826567 0.524327 0.409202 O\n0.082635 0.884876 0.409202 O\n0.090798 0.615125 0.417365 O\n0.826567 0.802241 0.417365 O\n0.590798 0.173433 0.475674 O\n0.384876 0.302241 0.475674 O\n0.409202 0.826567 0.524327 O\n0.615125 0.697760 0.524327 O\n0.173433 0.197759 0.582635 O\n0.909202 0.384876 0.582635 O\n0.917366 0.115125 0.590798 O\n0.173433 0.475674 0.590798 O\n0.417365 0.090798 0.615125 O\n0.697760 0.524327 0.615125 O\n0.082635 0.697760 0.673433 O\n0.090798 0.975674 0.673433 O\n0.673433 0.082635 0.697760 O\n0.524327 0.615125 0.697760 O\n0.417365 0.826567 0.802241 O\n0.884876 0.975674 0.802241 O\n0.524327 0.409202 0.826567 O\n0.802241 0.417365 0.826567 O\n0.409202 0.082635 0.884876 O\n0.975674 0.802241 0.884876 O\n0.024326 0.326567 0.909202 O\n0.384876 0.582635 0.909202 O\n0.302241 0.326567 0.917366 O\n0.115125 0.590798 0.917366 O\n0.802241 0.884876 0.975674 O\n0.673433 0.090798 0.975674 O\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\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\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Hg",
"O",
"Rh",
"Sb"
],
"chemical_system": "Hg-O-Rh-Sb",
"density": 8.237321577964776,
"density_atomic": 0.07269102382252526,
"volume": 1100.5485380879977,
"volume_molar": 8.28457276197268,
"formula_full": "Hg12 Sb12 Rh8 O48",
"formula_reduced": "Hg3Sb3(RhO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.955045245147193,
"spacegroup": 230
},
{
"id": "oqmd-1350495",
"created_at": "2022-09-04T15:46:56.270702Z",
"updated_at": "2022-09-04T15:46:56.270728Z",
"structure_string": "Lu12 Sb12 W8 N48\n1.0\n-6.363966 6.363966 6.363966\n6.363966 -6.363966 6.363966\n6.363966 6.363966 -6.363966\nLu N Sb W\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Lu\n0.375000 0.750000 0.125000 Lu\n0.375000 0.125000 0.250000 Lu\n0.875000 0.625000 0.250000 Lu\n0.125000 0.250000 0.375000 Lu\n0.750000 0.125000 0.375000 Lu\n0.875000 0.750000 0.624999 Lu\n0.250000 0.875000 0.625000 Lu\n0.125000 0.375000 0.750000 Lu\n0.624999 0.875000 0.750000 Lu\n0.625000 0.250000 0.875000 Lu\n0.750000 0.624999 0.875000 Lu\n0.204887 0.118745 0.032661 N\n0.327774 0.913917 0.032662 N\n0.618745 0.413858 0.086084 N\n0.967339 0.672226 0.086084 N\n0.881255 0.413916 0.086142 N\n0.704888 0.672226 0.086142 N\n0.032661 0.204887 0.118745 N\n0.586084 0.913859 0.118746 N\n0.467338 0.586083 0.172226 N\n0.204888 0.586142 0.172226 N\n0.118745 0.032661 0.204887 N\n0.586142 0.172226 0.204888 N\n0.467338 0.381254 0.295112 N\n0.327774 0.913858 0.295112 N\n0.913917 0.032662 0.327774 N\n0.913858 0.295112 0.327774 N\n0.295112 0.467338 0.381254 N\n0.586142 0.913916 0.381254 N\n0.086084 0.618745 0.413858 N\n0.827775 0.795113 0.413858 N\n0.827774 0.532662 0.413916 N\n0.086142 0.881255 0.413916 N\n0.586083 0.172226 0.467338 N\n0.381254 0.295112 0.467338 N\n0.413916 0.827774 0.532662 N\n0.618746 0.704888 0.532662 N\n0.172226 0.467338 0.586083 N\n0.913859 0.118746 0.586084 N\n0.172226 0.204888 0.586142 N\n0.913916 0.381254 0.586142 N\n0.413858 0.086084 0.618745 N\n0.704888 0.532662 0.618746 N\n0.086142 0.704888 0.672226 N\n0.086084 0.967339 0.672226 N\n0.672226 0.086142 0.704888 N\n0.532662 0.618746 0.704888 N\n0.881254 0.967338 0.795112 N\n0.413858 0.827775 0.795113 N\n0.532662 0.413916 0.827774 N\n0.795113 0.413858 0.827775 N\n0.967338 0.795112 0.881254 N\n0.413916 0.086142 0.881255 N\n0.295112 0.327774 0.913858 N\n0.118746 0.586084 0.913859 N\n0.381254 0.586142 0.913916 N\n0.032662 0.327774 0.913917 N\n0.795112 0.881254 0.967338 N\n0.672226 0.086084 0.967339 N\n0.875000 0.250001 0.125000 Sb\n0.750000 0.875000 0.125000 Sb\n0.624999 0.375000 0.250000 Sb\n0.125000 0.875000 0.250001 Sb\n0.250000 0.624999 0.375000 Sb\n0.625000 0.750000 0.375000 Sb\n0.375000 0.250000 0.624999 Sb\n0.750000 0.375000 0.625000 Sb\n0.875000 0.125000 0.750000 Sb\n0.375000 0.625000 0.750000 Sb\n0.125000 0.750000 0.875000 Sb\n0.250001 0.125000 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 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Lu",
"N",
"Sb",
"W"
],
"chemical_system": "Lu-N-Sb-W",
"density": 9.186862652721542,
"density_atomic": 0.07759727020562711,
"volume": 1030.964102061913,
"volume_molar": 7.7607636764048085,
"formula_full": "Lu12 Sb12 W8 N48",
"formula_reduced": "Lu3Sb3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.462996091956103,
"spacegroup": 230
},
{
"id": "oqmd-1350758",
"created_at": "2022-09-04T15:46:56.306025Z",
"updated_at": "2022-09-04T15:46:56.306053Z",
"structure_string": "Tb12 Sb12 Mo8 N48\n1.0\n-6.430064 6.430064 6.430064\n6.430064 -6.430064 6.430064\n6.430064 6.430064 -6.430064\nMo N Sb Tb\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\n0.202556 0.116307 0.029834 N\n0.327278 0.913527 0.029834 N\n0.702556 0.672722 0.086249 N\n0.883693 0.413527 0.086249 N\n0.616307 0.413752 0.086473 N\n0.970165 0.672721 0.086473 N\n0.029834 0.202556 0.116307 N\n0.586473 0.913752 0.116308 N\n0.202556 0.586248 0.172721 N\n0.470166 0.586472 0.172721 N\n0.116307 0.029834 0.202556 N\n0.586248 0.172721 0.202556 N\n0.327279 0.913751 0.297444 N\n0.470166 0.383693 0.297444 N\n0.913527 0.029834 0.327278 N\n0.913751 0.297444 0.327279 N\n0.586248 0.913527 0.383693 N\n0.297444 0.470166 0.383693 N\n0.827279 0.529835 0.413527 N\n0.086249 0.883693 0.413527 N\n0.086473 0.616307 0.413752 N\n0.827279 0.797444 0.413752 N\n0.586472 0.172721 0.470166 N\n0.383693 0.297444 0.470166 N\n0.413527 0.827279 0.529835 N\n0.616308 0.702556 0.529835 N\n0.913527 0.383693 0.586248 N\n0.172721 0.202556 0.586248 N\n0.172721 0.470166 0.586472 N\n0.913752 0.116308 0.586473 N\n0.413752 0.086473 0.616307 N\n0.702556 0.529835 0.616308 N\n0.086473 0.970165 0.672721 N\n0.086249 0.702556 0.672722 N\n0.672722 0.086249 0.702556 N\n0.529835 0.616308 0.702556 N\n0.413752 0.827279 0.797444 N\n0.883693 0.970165 0.797444 N\n0.529835 0.413527 0.827279 N\n0.797444 0.413752 0.827279 N\n0.413527 0.086249 0.883693 N\n0.970165 0.797444 0.883693 N\n0.383693 0.586248 0.913527 N\n0.029834 0.327278 0.913527 N\n0.297444 0.327279 0.913751 N\n0.116308 0.586473 0.913752 N\n0.672721 0.086473 0.970165 N\n0.797444 0.883693 0.970165 N\n0.875000 0.250000 0.125000 Sb\n0.750000 0.875001 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 0.749999 0.375000 Sb\n0.375000 0.250000 0.625000 Sb\n0.749999 0.375000 0.625000 Sb\n0.375000 0.625000 0.749999 Sb\n0.875001 0.125000 0.750000 Sb\n0.250000 0.125000 0.875000 Sb\n0.125000 0.750000 0.875001 Sb\n0.374999 0.749999 0.125000 Tb\n0.250000 0.375000 0.125000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.625000 0.250000 Tb\n0.749999 0.125000 0.374999 Tb\n0.125000 0.250000 0.375000 Tb\n0.875000 0.749999 0.625000 Tb\n0.250000 0.875000 0.625000 Tb\n0.125000 0.374999 0.749999 Tb\n0.625000 0.875000 0.749999 Tb\n0.749999 0.625000 0.875000 Tb\n0.625000 0.250000 0.875000 Tb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mo",
"N",
"Sb",
"Tb"
],
"chemical_system": "Mo-N-Sb-Tb",
"density": 7.507816024255989,
"density_atomic": 0.07522879560238602,
"volume": 1063.4225811992483,
"volume_molar": 8.005100589180504,
"formula_full": "Tb12 Sb12 Mo8 N48",
"formula_reduced": "Tb3Sb3(MoN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.275574520156104,
"spacegroup": 230
},
{
"id": "oqmd-117141",
"created_at": "2022-09-04T15:52:18.277055Z",
"updated_at": "2022-09-04T15:52:18.277085Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.716054 5.716054 5.716054\n5.716054 -5.716054 5.716054\n5.716054 5.716054 -5.716054\nAl Mg O Si\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.625000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.314294 0.898824 0.019580 O\n0.205286 0.120757 0.019580 O\n0.879243 0.398824 0.084529 O\n0.705286 0.685706 0.084529 O\n0.620757 0.415471 0.101176 O\n0.980420 0.685706 0.101176 O\n0.601176 0.915471 0.120757 O\n0.019580 0.205286 0.120757 O\n0.205286 0.584529 0.185706 O\n0.480420 0.601176 0.185706 O\n0.120757 0.019580 0.205286 O\n0.584529 0.185706 0.205286 O\n0.480420 0.379243 0.294714 O\n0.314294 0.915471 0.294714 O\n0.898824 0.019580 0.314294 O\n0.915471 0.294714 0.314294 O\n0.294714 0.480420 0.379243 O\n0.584529 0.898824 0.379243 O\n0.814294 0.519580 0.398824 O\n0.084529 0.879243 0.398824 O\n0.101176 0.620757 0.415471 O\n0.814294 0.794714 0.415471 O\n0.601176 0.185706 0.480420 O\n0.379243 0.294714 0.480420 O\n0.620757 0.705286 0.519580 O\n0.398824 0.814294 0.519580 O\n0.185706 0.205286 0.584529 O\n0.898824 0.379243 0.584529 O\n0.915471 0.120757 0.601176 O\n0.185706 0.480420 0.601176 O\n0.415471 0.101176 0.620757 O\n0.705286 0.519580 0.620757 O\n0.084529 0.705286 0.685706 O\n0.101176 0.980420 0.685706 O\n0.685706 0.084529 0.705286 O\n0.519580 0.620757 0.705286 O\n0.415471 0.814294 0.794714 O\n0.879243 0.980420 0.794714 O\n0.519580 0.398824 0.814294 O\n0.794714 0.415471 0.814294 O\n0.398824 0.084529 0.879243 O\n0.980420 0.794714 0.879243 O\n0.019580 0.314294 0.898824 O\n0.379243 0.584529 0.898824 O\n0.294714 0.314294 0.915471 O\n0.120757 0.601176 0.915471 O\n0.685706 0.101176 0.980420 O\n0.794714 0.879243 0.980420 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": [
"Al",
"Mg",
"O",
"Si"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.584284066020656,
"density_atomic": 0.1070880540378286,
"volume": 747.0487788651028,
"volume_molar": 5.623541126139702,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.0973393437772527,
"spacegroup": 230
},
{
"id": "oqmd-1277498",
"created_at": "2022-09-04T15:42:06.142264Z",
"updated_at": "2022-09-04T15:42:06.142293Z",
"structure_string": "Mn12 Al8 Ge12 O48\n1.0\n-5.956294 5.956294 5.956294\n5.956294 -5.956294 5.956294\n5.956294 5.956294 -5.956294\nAl Ge Mn O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.125000 0.875000 0.250000 Ge\n0.250000 0.625000 0.375000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.375000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.375000 0.125000 Mn\n0.375000 0.750000 0.125000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.875000 0.750000 0.625000 Mn\n0.250000 0.875000 0.625000 Mn\n0.125000 0.375000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.625000 0.250000 0.875000 Mn\n0.750000 0.625000 0.875000 Mn\n0.313230 0.894350 0.012300 O\n0.199070 0.117950 0.012300 O\n0.882050 0.394350 0.081120 O\n0.699070 0.686770 0.081120 O\n0.617950 0.418880 0.105650 O\n0.987700 0.686770 0.105650 O\n0.012300 0.199070 0.117950 O\n0.605650 0.918880 0.117950 O\n0.199070 0.581120 0.186770 O\n0.487700 0.605650 0.186770 O\n0.117950 0.012300 0.199070 O\n0.581120 0.186770 0.199070 O\n0.487700 0.382050 0.300930 O\n0.313230 0.918880 0.300930 O\n0.894350 0.012300 0.313230 O\n0.918880 0.300930 0.313230 O\n0.300930 0.487700 0.382050 O\n0.581120 0.894350 0.382050 O\n0.813230 0.512300 0.394350 O\n0.081120 0.882050 0.394350 O\n0.105650 0.617950 0.418880 O\n0.813230 0.800930 0.418880 O\n0.605650 0.186770 0.487700 O\n0.382050 0.300930 0.487700 O\n0.617950 0.699070 0.512300 O\n0.394350 0.813230 0.512300 O\n0.186770 0.199070 0.581120 O\n0.894350 0.382050 0.581120 O\n0.918880 0.117950 0.605650 O\n0.186770 0.487700 0.605650 O\n0.418880 0.105650 0.617950 O\n0.699070 0.512300 0.617950 O\n0.081120 0.699070 0.686770 O\n0.105650 0.987700 0.686770 O\n0.686770 0.081120 0.699070 O\n0.512300 0.617950 0.699070 O\n0.418880 0.813230 0.800930 O\n0.882050 0.987700 0.800930 O\n0.512300 0.394350 0.813230 O\n0.800930 0.418880 0.813230 O\n0.394350 0.081120 0.882050 O\n0.987700 0.800930 0.882050 O\n0.012300 0.313230 0.894350 O\n0.382050 0.581120 0.894350 O\n0.300930 0.313230 0.918880 O\n0.117950 0.605650 0.918880 O\n0.686770 0.105650 0.987700 O\n0.800930 0.882050 0.987700 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Al",
"Ge",
"Mn",
"O"
],
"chemical_system": "Al-Ge-Mn-O",
"density": 4.940345018803784,
"density_atomic": 0.09464585897387572,
"volume": 845.2562094880634,
"volume_molar": 6.362814839751455,
"formula_full": "Mn12 Al8 Ge12 O48",
"formula_reduced": "Mn3Al2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.35794489510903,
"spacegroup": 230
},
{
"id": "oqmd-117148",
"created_at": "2022-09-04T15:52:18.319068Z",
"updated_at": "2022-09-04T15:52:18.319097Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.719438 5.719438 5.719438\n5.719438 -5.719438 5.719438\n5.719438 5.719438 -5.719438\nAl Mg O Si\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.375000 0.125000 Mg\n0.375000 0.750000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.625000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.205211 0.120773 0.019502 O\n0.314290 0.898729 0.019502 O\n0.879227 0.398729 0.084438 O\n0.705211 0.685710 0.084438 O\n0.620773 0.415562 0.101271 O\n0.980498 0.685710 0.101271 O\n0.019502 0.205211 0.120773 O\n0.601271 0.915562 0.120773 O\n0.205211 0.584438 0.185710 O\n0.480498 0.601271 0.185710 O\n0.120773 0.019502 0.205211 O\n0.584438 0.185710 0.205211 O\n0.480498 0.379227 0.294789 O\n0.314290 0.915562 0.294789 O\n0.898729 0.019502 0.314290 O\n0.915562 0.294789 0.314290 O\n0.294789 0.480498 0.379227 O\n0.584438 0.898729 0.379227 O\n0.814290 0.519502 0.398729 O\n0.084438 0.879227 0.398729 O\n0.101271 0.620773 0.415562 O\n0.814290 0.794789 0.415562 O\n0.601271 0.185710 0.480498 O\n0.379227 0.294789 0.480498 O\n0.620773 0.705211 0.519502 O\n0.398729 0.814290 0.519502 O\n0.185710 0.205211 0.584438 O\n0.898729 0.379227 0.584438 O\n0.915562 0.120773 0.601271 O\n0.185710 0.480498 0.601271 O\n0.415562 0.101271 0.620773 O\n0.705211 0.519502 0.620773 O\n0.084438 0.705211 0.685710 O\n0.101271 0.980498 0.685710 O\n0.685710 0.084438 0.705211 O\n0.519502 0.620773 0.705211 O\n0.415562 0.814290 0.794789 O\n0.879227 0.980498 0.794789 O\n0.519502 0.398729 0.814290 O\n0.794789 0.415562 0.814290 O\n0.398729 0.084438 0.879227 O\n0.980498 0.794789 0.879227 O\n0.019502 0.314290 0.898729 O\n0.379227 0.584438 0.898729 O\n0.294789 0.314290 0.915562 O\n0.120773 0.601271 0.915562 O\n0.685710 0.101271 0.980498 O\n0.794789 0.879227 0.980498 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": [
"Al",
"Mg",
"O",
"Si"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.577925726839632,
"density_atomic": 0.106898085230316,
"volume": 748.3763607892222,
"volume_molar": 5.633534732661551,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.097939456902253,
"spacegroup": 230
},
{
"id": "oqmd-1277532",
"created_at": "2022-09-04T15:42:06.518135Z",
"updated_at": "2022-09-04T15:42:06.518162Z",
"structure_string": "Y12 Al12 Co8 O48\n1.0\n-5.894517 5.894517 5.894517\n5.894517 -5.894517 5.894517\n5.894517 5.894517 -5.894517\nAl Co O Y\n12 8 48 12\ndirect\n0.875000 0.250000 0.125000 Al\n0.750000 0.875000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.250000 0.625000 0.375000 Al\n0.625000 0.750000 0.375000 Al\n0.375000 0.250000 0.625000 Al\n0.750000 0.375000 0.625000 Al\n0.875000 0.125000 0.750000 Al\n0.375000 0.625000 0.750000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.212400 0.125300 0.025300 O\n0.312900 0.900000 0.025300 O\n0.874700 0.400000 0.087100 O\n0.712400 0.687100 0.087100 O\n0.625300 0.412900 0.100000 O\n0.974700 0.687100 0.100000 O\n0.025300 0.212400 0.125300 O\n0.600000 0.912900 0.125300 O\n0.212400 0.587100 0.187100 O\n0.474700 0.600000 0.187100 O\n0.125300 0.025300 0.212400 O\n0.587100 0.187100 0.212400 O\n0.474700 0.374700 0.287600 O\n0.312900 0.912900 0.287600 O\n0.900000 0.025300 0.312900 O\n0.912900 0.287600 0.312900 O\n0.287600 0.474700 0.374700 O\n0.587100 0.900000 0.374700 O\n0.812900 0.525300 0.400000 O\n0.087100 0.874700 0.400000 O\n0.100000 0.625300 0.412900 O\n0.812900 0.787600 0.412900 O\n0.600000 0.187100 0.474700 O\n0.374700 0.287600 0.474700 O\n0.625300 0.712400 0.525300 O\n0.400000 0.812900 0.525300 O\n0.187100 0.212400 0.587100 O\n0.900000 0.374700 0.587100 O\n0.912900 0.125300 0.600000 O\n0.187100 0.474700 0.600000 O\n0.412900 0.100000 0.625300 O\n0.712400 0.525300 0.625300 O\n0.087100 0.712400 0.687100 O\n0.100000 0.974700 0.687100 O\n0.687100 0.087100 0.712400 O\n0.525300 0.625300 0.712400 O\n0.412900 0.812900 0.787600 O\n0.874700 0.974700 0.787600 O\n0.525300 0.400000 0.812900 O\n0.787600 0.412900 0.812900 O\n0.400000 0.087100 0.874700 O\n0.974700 0.787600 0.874700 O\n0.025300 0.312900 0.900000 O\n0.374700 0.587100 0.900000 O\n0.287600 0.312900 0.912900 O\n0.125300 0.600000 0.912900 O\n0.687100 0.100000 0.974700 O\n0.787600 0.874700 0.974700 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": [
"Al",
"Co",
"O",
"Y"
],
"chemical_system": "Al-Co-O-Y",
"density": 5.331068792653272,
"density_atomic": 0.09765293978211459,
"volume": 819.227769061513,
"volume_molar": 6.166881174736505,
"formula_full": "Y12 Al12 Co8 O48",
"formula_reduced": "Y3Al3(CoO6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -2.93427471659582,
"spacegroup": 230
},
{
"id": "oqmd-1277491",
"created_at": "2022-09-04T15:42:06.106688Z",
"updated_at": "2022-09-04T15:42:06.106715Z",
"structure_string": "Ba12 Ti8 Si12 O48\n1.0\n-6.169850 6.169850 6.169850\n6.169850 -6.169850 6.169850\n6.169850 6.169850 -6.169850\nBa O Si Ti\n12 48 12 8\ndirect\n0.250000 0.375000 0.125000 Ba\n0.375000 0.750000 0.125000 Ba\n0.375000 0.125000 0.250000 Ba\n0.875000 0.625000 0.250000 Ba\n0.750000 0.125000 0.375000 Ba\n0.125000 0.250000 0.375000 Ba\n0.875000 0.750000 0.625000 Ba\n0.250000 0.875000 0.625000 Ba\n0.125000 0.375000 0.750000 Ba\n0.625000 0.875000 0.750000 Ba\n0.625000 0.250000 0.875000 Ba\n0.750000 0.625000 0.875000 Ba\n0.692700 0.111000 0.006700 O\n0.814000 0.895700 0.006700 O\n0.895700 0.389000 0.081700 O\n0.686000 0.692700 0.081700 O\n0.993300 0.186000 0.104300 O\n0.611000 0.918300 0.104300 O\n0.604300 0.418300 0.111000 O\n0.006700 0.692700 0.111000 O\n0.581700 0.192700 0.186000 O\n0.104300 0.993300 0.186000 O\n0.186000 0.581700 0.192700 O\n0.506700 0.611000 0.192700 O\n0.918300 0.314000 0.307300 O\n0.889000 0.993300 0.307300 O\n0.506700 0.395700 0.314000 O\n0.307300 0.918300 0.314000 O\n0.807300 0.493300 0.389000 O\n0.081700 0.895700 0.389000 O\n0.314000 0.506700 0.395700 O\n0.581700 0.889000 0.395700 O\n0.111000 0.604300 0.418300 O\n0.807300 0.814000 0.418300 O\n0.604300 0.686000 0.493300 O\n0.389000 0.807300 0.493300 O\n0.611000 0.192700 0.506700 O\n0.395700 0.314000 0.506700 O\n0.192700 0.186000 0.581700 O\n0.889000 0.395700 0.581700 O\n0.418300 0.111000 0.604300 O\n0.686000 0.493300 0.604300 O\n0.918300 0.104300 0.611000 O\n0.192700 0.506700 0.611000 O\n0.692700 0.081700 0.686000 O\n0.493300 0.604300 0.686000 O\n0.111000 0.006700 0.692700 O\n0.081700 0.686000 0.692700 O\n0.493300 0.389000 0.807300 O\n0.814000 0.418300 0.807300 O\n0.895700 0.006700 0.814000 O\n0.418300 0.807300 0.814000 O\n0.993300 0.307300 0.889000 O\n0.395700 0.581700 0.889000 O\n0.389000 0.081700 0.895700 O\n0.006700 0.814000 0.895700 O\n0.314000 0.307300 0.918300 O\n0.104300 0.611000 0.918300 O\n0.186000 0.104300 0.993300 O\n0.307300 0.889000 0.993300 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"O",
"Si",
"Ti"
],
"chemical_system": "Ba-O-Si-Ti",
"density": 5.54270247312406,
"density_atomic": 0.0851542206589975,
"volume": 939.4719296458866,
"volume_molar": 7.072040250495432,
"formula_full": "Ba12 Ti8 Si12 O48",
"formula_reduced": "Ba3Ti2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.03991733965588,
"spacegroup": 230
}
]
}