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=34",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-spacegroup&page=32",
"results": [
{
"id": "oqmd-1338531",
"created_at": "2022-09-04T15:45:47.782779Z",
"updated_at": "2022-09-04T15:45:47.782790Z",
"structure_string": "Pd24 Au32\n1.0\n-6.333341 6.333341 6.333341\n6.333341 -6.333341 6.333341\n6.333341 6.333341 -6.333341\nAu Pd\n32 24\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.263907 0.750000 0.013907 Au\n0.250000 0.263907 0.013907 Au\n0.486093 0.750000 0.236093 Au\n0.250000 0.486093 0.236093 Au\n0.263907 0.013907 0.250000 Au\n0.486093 0.236093 0.250000 Au\n0.763907 0.513907 0.250000 Au\n0.986093 0.736093 0.250000 Au\n0.750000 0.013907 0.263907 Au\n0.013907 0.250000 0.263907 Au\n0.750000 0.236093 0.486093 Au\n0.236093 0.250000 0.486093 Au\n0.000000 0.000000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.763906 0.750000 0.513907 Au\n0.250000 0.763907 0.513907 Au\n0.250000 0.986093 0.736093 Au\n0.986093 0.750000 0.736093 Au\n0.013907 0.263907 0.750000 Au\n0.236093 0.486093 0.750000 Au\n0.513907 0.763906 0.750000 Au\n0.736093 0.986093 0.750000 Au\n0.750000 0.513907 0.763906 Au\n0.513907 0.250000 0.763907 Au\n0.736093 0.250000 0.986093 Au\n0.750000 0.736093 0.986093 Au\n0.014571 0.757286 0.007286 Pd\n0.492715 0.250000 0.007286 Pd\n0.757286 0.007286 0.014571 Pd\n0.750000 0.257285 0.242714 Pd\n0.992715 0.985429 0.242715 Pd\n0.742715 0.757286 0.250000 Pd\n0.007286 0.492715 0.250000 Pd\n0.242714 0.750000 0.257285 Pd\n0.514571 0.507286 0.257286 Pd\n0.492715 0.742715 0.485429 Pd\n0.742715 0.485429 0.492715 Pd\n0.250000 0.007286 0.492715 Pd\n0.257286 0.514571 0.507286 Pd\n0.750000 0.992715 0.507286 Pd\n0.507286 0.257286 0.514571 Pd\n0.757286 0.250000 0.742715 Pd\n0.485429 0.492715 0.742715 Pd\n0.257285 0.242714 0.750000 Pd\n0.992715 0.507286 0.750000 Pd\n0.007286 0.014571 0.757286 Pd\n0.250000 0.742715 0.757286 Pd\n0.242715 0.992715 0.985429 Pd\n0.985429 0.242715 0.992715 Pd\n0.507286 0.750000 0.992715 Pd\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Au",
"Pd"
],
"chemical_system": "Au-Pd",
"density": 14.473635640103748,
"density_atomic": 0.05510987421876095,
"volume": 1016.1518383748374,
"volume_molar": 10.927516793260788,
"formula_full": "Pd24 Au32",
"formula_reduced": "Pd3Au4",
"formula_anonymous": "A3B4",
"formation_energy": 0.025766035892857,
"spacegroup": 230
},
{
"id": "oqmd-1339108",
"created_at": "2022-09-04T15:45:52.368011Z",
"updated_at": "2022-09-04T15:45:52.368036Z",
"structure_string": "Cu12 Sn48\n1.0\n-7.519691 7.519691 7.519691\n7.519691 -7.519691 7.519691\n7.519691 7.519691 -7.519691\nCu Sn\n12 48\ndirect\n0.250000 0.375000 0.125000 Cu\n0.375000 0.750000 0.125000 Cu\n0.375000 0.125000 0.250000 Cu\n0.875000 0.625000 0.250000 Cu\n0.750000 0.125000 0.375000 Cu\n0.125000 0.250000 0.375000 Cu\n0.250000 0.875000 0.625000 Cu\n0.875000 0.750000 0.625000 Cu\n0.125000 0.375000 0.750000 Cu\n0.625000 0.875000 0.750000 Cu\n0.625000 0.250000 0.875000 Cu\n0.750000 0.625000 0.875000 Cu\n0.214738 0.126836 0.037249 Sn\n0.322511 0.910414 0.037249 Sn\n0.873164 0.410414 0.087903 Sn\n0.714738 0.677489 0.087903 Sn\n0.626836 0.412097 0.089587 Sn\n0.962752 0.677489 0.089587 Sn\n0.037249 0.214738 0.126836 Sn\n0.589587 0.912098 0.126836 Sn\n0.214739 0.587902 0.177489 Sn\n0.462751 0.589587 0.177489 Sn\n0.126836 0.037249 0.214738 Sn\n0.587902 0.177489 0.214739 Sn\n0.322511 0.912097 0.285262 Sn\n0.462752 0.373164 0.285262 Sn\n0.912097 0.285262 0.322511 Sn\n0.910414 0.037249 0.322511 Sn\n0.285262 0.462752 0.373164 Sn\n0.587902 0.910413 0.373164 Sn\n0.822510 0.537249 0.410413 Sn\n0.087903 0.873164 0.410414 Sn\n0.089587 0.626836 0.412097 Sn\n0.822511 0.785262 0.412097 Sn\n0.589587 0.177489 0.462751 Sn\n0.373164 0.285262 0.462752 Sn\n0.410413 0.822510 0.537249 Sn\n0.626836 0.714739 0.537249 Sn\n0.910413 0.373164 0.587902 Sn\n0.177489 0.214739 0.587902 Sn\n0.177489 0.462751 0.589587 Sn\n0.912098 0.126836 0.589587 Sn\n0.412097 0.089587 0.626836 Sn\n0.714739 0.537249 0.626836 Sn\n0.089587 0.962752 0.677489 Sn\n0.087903 0.714738 0.677489 Sn\n0.677489 0.087903 0.714738 Sn\n0.537249 0.626836 0.714739 Sn\n0.412097 0.822511 0.785262 Sn\n0.873164 0.962751 0.785262 Sn\n0.537249 0.410413 0.822510 Sn\n0.785262 0.412097 0.822511 Sn\n0.410414 0.087903 0.873164 Sn\n0.962751 0.785262 0.873164 Sn\n0.373164 0.587902 0.910413 Sn\n0.037249 0.322511 0.910414 Sn\n0.285262 0.322511 0.912097 Sn\n0.126836 0.589587 0.912098 Sn\n0.785262 0.873164 0.962751 Sn\n0.677489 0.089587 0.962752 Sn\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn",
"density": 6.307599726448106,
"density_atomic": 0.03527696989105854,
"volume": 1700.8263517328874,
"volume_molar": 17.071026164087865,
"formula_full": "Cu12 Sn48",
"formula_reduced": "CuSn4",
"formula_anonymous": "AB4",
"formation_energy": 0.0476883376857051,
"spacegroup": 230
},
{
"id": "oqmd-1338972",
"created_at": "2022-09-04T15:45:52.922695Z",
"updated_at": "2022-09-04T15:45:52.922722Z",
"structure_string": "Sn48 Os12\n1.0\n-7.126805 7.126805 7.126805\n7.126805 -7.126805 7.126805\n7.126805 7.126805 -7.126805\nOs Sn\n12 48\ndirect\n0.250000 0.375000 0.125000 Os\n0.375000 0.750000 0.125000 Os\n0.375000 0.125000 0.250000 Os\n0.875000 0.625000 0.250000 Os\n0.125000 0.250000 0.375000 Os\n0.750000 0.125000 0.375000 Os\n0.875000 0.750000 0.625000 Os\n0.250000 0.875000 0.625000 Os\n0.125000 0.375000 0.750000 Os\n0.625000 0.875000 0.750000 Os\n0.625000 0.250000 0.875000 Os\n0.750000 0.625000 0.875000 Os\n0.212178 0.119426 0.023605 Sn\n0.311427 0.904179 0.023605 Sn\n0.880574 0.404178 0.092751 Sn\n0.712177 0.688573 0.092752 Sn\n0.619426 0.407248 0.095821 Sn\n0.976396 0.688574 0.095822 Sn\n0.023605 0.212178 0.119426 Sn\n0.595822 0.907248 0.119426 Sn\n0.212178 0.592752 0.188573 Sn\n0.476396 0.595822 0.188573 Sn\n0.592752 0.188573 0.212178 Sn\n0.119426 0.023605 0.212178 Sn\n0.476396 0.380574 0.287823 Sn\n0.311426 0.907248 0.287823 Sn\n0.907248 0.287823 0.311426 Sn\n0.904179 0.023605 0.311427 Sn\n0.287823 0.476396 0.380574 Sn\n0.592752 0.904179 0.380574 Sn\n0.092751 0.880574 0.404178 Sn\n0.811427 0.523604 0.404179 Sn\n0.095821 0.619426 0.407248 Sn\n0.811427 0.787823 0.407248 Sn\n0.380574 0.287823 0.476396 Sn\n0.595822 0.188573 0.476396 Sn\n0.619426 0.712177 0.523604 Sn\n0.404179 0.811427 0.523604 Sn\n0.188573 0.212178 0.592752 Sn\n0.904179 0.380574 0.592752 Sn\n0.907248 0.119426 0.595822 Sn\n0.188573 0.476396 0.595822 Sn\n0.407248 0.095821 0.619426 Sn\n0.712177 0.523604 0.619426 Sn\n0.092752 0.712177 0.688573 Sn\n0.095822 0.976396 0.688574 Sn\n0.688573 0.092752 0.712177 Sn\n0.523604 0.619426 0.712177 Sn\n0.407248 0.811427 0.787823 Sn\n0.880575 0.976396 0.787823 Sn\n0.523604 0.404179 0.811427 Sn\n0.787823 0.407248 0.811427 Sn\n0.404178 0.092751 0.880574 Sn\n0.976396 0.787823 0.880575 Sn\n0.380574 0.592752 0.904179 Sn\n0.023605 0.311427 0.904179 Sn\n0.287823 0.311426 0.907248 Sn\n0.119426 0.595822 0.907248 Sn\n0.688574 0.095822 0.976396 Sn\n0.787823 0.880575 0.976396 Sn\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Os",
"Sn"
],
"chemical_system": "Os-Sn",
"density": 9.152781235787051,
"density_atomic": 0.04143874852755682,
"volume": 1447.9201745221606,
"volume_molar": 14.532631833693694,
"formula_full": "Sn48 Os12",
"formula_reduced": "Sn4Os",
"formula_anonymous": "AB4",
"formation_energy": 0.149935584519038,
"spacegroup": 230
},
{
"id": "oqmd-1339145",
"created_at": "2022-09-04T15:45:54.659792Z",
"updated_at": "2022-09-04T15:45:54.659808Z",
"structure_string": "Al32 Cu24\n1.0\n-5.855658 5.855658 5.855658\n5.855658 -5.855658 5.855658\n5.855658 5.855658 -5.855658\nAl Cu\n32 24\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\n0.259934 0.750000 0.009934 Al\n0.250000 0.259934 0.009934 Al\n0.250000 0.490066 0.240066 Al\n0.490066 0.750000 0.240066 Al\n0.259934 0.009934 0.250000 Al\n0.490066 0.240066 0.250000 Al\n0.759933 0.509933 0.250000 Al\n0.990066 0.740066 0.250000 Al\n0.750000 0.009934 0.259934 Al\n0.009934 0.250000 0.259934 Al\n0.750000 0.240066 0.490066 Al\n0.240066 0.250000 0.490066 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 0.759933 0.509933 Al\n0.759934 0.750000 0.509934 Al\n0.990066 0.750000 0.740066 Al\n0.250000 0.990066 0.740066 Al\n0.009934 0.259934 0.750000 Al\n0.240066 0.490066 0.750000 Al\n0.509934 0.759934 0.750000 Al\n0.740066 0.990066 0.750000 Al\n0.509933 0.250000 0.759933 Al\n0.750000 0.509934 0.759934 Al\n0.740066 0.250000 0.990066 Al\n0.750000 0.740066 0.990066 Al\n0.497436 0.250000 0.002563 Cu\n0.005128 0.752564 0.002563 Cu\n0.752564 0.002563 0.005128 Cu\n0.997436 0.994873 0.247436 Cu\n0.750000 0.252564 0.247437 Cu\n0.002563 0.497436 0.250000 Cu\n0.747436 0.752564 0.250000 Cu\n0.505128 0.502563 0.252563 Cu\n0.247437 0.750000 0.252564 Cu\n0.497436 0.747436 0.494873 Cu\n0.250000 0.002563 0.497436 Cu\n0.747436 0.494873 0.497436 Cu\n0.252563 0.505128 0.502563 Cu\n0.750000 0.997436 0.502563 Cu\n0.502563 0.252563 0.505128 Cu\n0.752564 0.250000 0.747436 Cu\n0.494873 0.497436 0.747436 Cu\n0.252564 0.247437 0.750000 Cu\n0.997436 0.502563 0.750000 Cu\n0.250000 0.747436 0.752564 Cu\n0.002563 0.005128 0.752564 Cu\n0.247436 0.997436 0.994873 Cu\n0.994873 0.247436 0.997436 Cu\n0.502563 0.750000 0.997436 Cu\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Al",
"Cu"
],
"chemical_system": "Al-Cu",
"density": 4.938438467523947,
"density_atomic": 0.06972699103564516,
"volume": 803.1323188945903,
"volume_molar": 8.636742630872197,
"formula_full": "Al32 Cu24",
"formula_reduced": "Al4Cu3",
"formula_anonymous": "A3B4",
"formation_energy": -0.153957212321429,
"spacegroup": 230
},
{
"id": "oqmd-1338652",
"created_at": "2022-09-04T15:45:55.894977Z",
"updated_at": "2022-09-04T15:45:55.895000Z",
"structure_string": "Ca48 Rh12\n1.0\n-7.868929 7.868929 7.868929\n7.868929 -7.868929 7.868929\n7.868929 7.868929 -7.868929\nCa Rh\n48 12\ndirect\n0.219652 0.127148 0.034621 Ca\n0.314970 0.907474 0.034621 Ca\n0.872853 0.407474 0.092504 Ca\n0.719652 0.685031 0.092504 Ca\n0.965379 0.685030 0.092526 Ca\n0.627148 0.407496 0.092527 Ca\n0.034621 0.219652 0.127148 Ca\n0.592526 0.907496 0.127148 Ca\n0.219651 0.592504 0.185030 Ca\n0.465379 0.592527 0.185031 Ca\n0.592504 0.185030 0.219651 Ca\n0.127148 0.034621 0.219652 Ca\n0.465378 0.372853 0.280348 Ca\n0.314969 0.907496 0.280348 Ca\n0.907496 0.280348 0.314969 Ca\n0.907474 0.034621 0.314970 Ca\n0.280348 0.465378 0.372853 Ca\n0.592504 0.907474 0.372853 Ca\n0.814969 0.534621 0.407474 Ca\n0.092504 0.872853 0.407474 Ca\n0.092527 0.627148 0.407496 Ca\n0.814970 0.780348 0.407496 Ca\n0.372853 0.280348 0.465378 Ca\n0.592527 0.185031 0.465379 Ca\n0.627148 0.719651 0.534621 Ca\n0.407474 0.814969 0.534621 Ca\n0.185030 0.219651 0.592504 Ca\n0.907474 0.372853 0.592504 Ca\n0.907496 0.127148 0.592526 Ca\n0.185031 0.465379 0.592527 Ca\n0.407496 0.092527 0.627148 Ca\n0.719651 0.534621 0.627148 Ca\n0.092526 0.965379 0.685030 Ca\n0.092504 0.719652 0.685031 Ca\n0.534621 0.627148 0.719651 Ca\n0.685031 0.092504 0.719652 Ca\n0.407496 0.814970 0.780348 Ca\n0.872853 0.965379 0.780348 Ca\n0.534621 0.407474 0.814969 Ca\n0.780348 0.407496 0.814970 Ca\n0.407474 0.092504 0.872853 Ca\n0.965379 0.780348 0.872853 Ca\n0.034621 0.314970 0.907474 Ca\n0.372853 0.592504 0.907474 Ca\n0.280348 0.314969 0.907496 Ca\n0.127148 0.592526 0.907496 Ca\n0.685030 0.092526 0.965379 Ca\n0.780348 0.872853 0.965379 Ca\n0.250000 0.375000 0.125000 Rh\n0.375000 0.750000 0.125000 Rh\n0.375000 0.125000 0.250000 Rh\n0.875000 0.625000 0.250000 Rh\n0.125000 0.250000 0.375000 Rh\n0.750000 0.125000 0.375000 Rh\n0.875000 0.750000 0.625000 Rh\n0.250000 0.875000 0.625000 Rh\n0.125000 0.375000 0.750000 Rh\n0.625000 0.875000 0.750000 Rh\n0.625000 0.250000 0.875000 Rh\n0.750000 0.625000 0.875000 Rh\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Ca",
"Rh"
],
"chemical_system": "Ca-Rh",
"density": 2.6911520237272093,
"density_atomic": 0.03078537008186145,
"volume": 1948.9777072828379,
"volume_molar": 19.561696818932212,
"formula_full": "Ca48 Rh12",
"formula_reduced": "Ca4Rh",
"formula_anonymous": "AB4",
"formation_energy": -0.209488911833334,
"spacegroup": 230
},
{
"id": "oqmd-1340190",
"created_at": "2022-09-04T15:46:24.722968Z",
"updated_at": "2022-09-04T15:46:24.722995Z",
"structure_string": "Zn24 Au32\n1.0\n-6.250265 6.250265 6.250265\n6.250265 -6.250265 6.250265\n6.250265 6.250265 -6.250265\nAu Zn\n32 24\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.258645 0.750000 0.008645 Au\n0.250000 0.258645 0.008645 Au\n0.250000 0.491355 0.241355 Au\n0.491355 0.750000 0.241355 Au\n0.258645 0.008645 0.250000 Au\n0.491355 0.241355 0.250000 Au\n0.758645 0.508645 0.250000 Au\n0.991355 0.741355 0.250000 Au\n0.750000 0.008645 0.258645 Au\n0.008645 0.250000 0.258645 Au\n0.750000 0.241355 0.491355 Au\n0.241355 0.250000 0.491355 Au\n0.000000 0.000000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.758645 0.750000 0.508645 Au\n0.250000 0.758645 0.508645 Au\n0.991355 0.750000 0.741355 Au\n0.250000 0.991355 0.741355 Au\n0.008645 0.258645 0.750000 Au\n0.241355 0.491355 0.750000 Au\n0.508645 0.758645 0.750000 Au\n0.741355 0.991355 0.750000 Au\n0.508645 0.250000 0.758645 Au\n0.750000 0.508645 0.758645 Au\n0.741355 0.250000 0.991355 Au\n0.750000 0.741355 0.991355 Au\n0.497132 0.250000 0.002868 Zn\n0.005736 0.752868 0.002868 Zn\n0.752868 0.002868 0.005736 Zn\n0.750000 0.252868 0.247132 Zn\n0.997132 0.994264 0.247132 Zn\n0.002868 0.497132 0.250000 Zn\n0.747132 0.752868 0.250000 Zn\n0.505736 0.502868 0.252868 Zn\n0.247132 0.750000 0.252868 Zn\n0.497132 0.747132 0.494264 Zn\n0.250000 0.002868 0.497132 Zn\n0.747132 0.494264 0.497132 Zn\n0.252868 0.505736 0.502868 Zn\n0.750000 0.997132 0.502868 Zn\n0.502868 0.252868 0.505736 Zn\n0.752868 0.250000 0.747132 Zn\n0.494264 0.497132 0.747132 Zn\n0.252868 0.247132 0.750000 Zn\n0.997132 0.502868 0.750000 Zn\n0.002868 0.005736 0.752868 Zn\n0.250000 0.747132 0.752868 Zn\n0.247132 0.997132 0.994264 Zn\n0.994264 0.247132 0.997132 Zn\n0.502868 0.750000 0.997132 Zn\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Au",
"Zn"
],
"chemical_system": "Au-Zn",
"density": 13.38505205235506,
"density_atomic": 0.05733670646170079,
"volume": 976.6867240169494,
"volume_molar": 10.503115947238111,
"formula_full": "Zn24 Au32",
"formula_reduced": "Zn3Au4",
"formula_anonymous": "A3B4",
"formation_energy": -0.171446271071428,
"spacegroup": 230
},
{
"id": "oqmd-1340579",
"created_at": "2022-09-04T15:46:29.067646Z",
"updated_at": "2022-09-04T15:46:29.067675Z",
"structure_string": "Ga32 Ru24\n1.0\n-5.971254 5.971254 5.971254\n5.971254 -5.971254 5.971254\n5.971254 5.971254 -5.971254\nGa Ru\n32 24\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.250000 0.262391 0.012391 Ga\n0.262391 0.750000 0.012391 Ga\n0.250000 0.487609 0.237609 Ga\n0.487609 0.750000 0.237609 Ga\n0.262391 0.012391 0.250000 Ga\n0.487609 0.237609 0.250000 Ga\n0.762391 0.512391 0.250000 Ga\n0.987609 0.737609 0.250000 Ga\n0.750000 0.012391 0.262391 Ga\n0.012391 0.250000 0.262391 Ga\n0.750000 0.237609 0.487609 Ga\n0.237609 0.250000 0.487609 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.762391 0.750000 0.512391 Ga\n0.250000 0.762391 0.512391 Ga\n0.987609 0.750000 0.737609 Ga\n0.250000 0.987609 0.737609 Ga\n0.012391 0.262391 0.750000 Ga\n0.237609 0.487609 0.750000 Ga\n0.512391 0.762391 0.750000 Ga\n0.737609 0.987609 0.750000 Ga\n0.512391 0.250000 0.762391 Ga\n0.750000 0.512391 0.762391 Ga\n0.737609 0.250000 0.987609 Ga\n0.750000 0.737609 0.987609 Ga\n0.494056 0.250000 0.005944 Ru\n0.011887 0.755944 0.005944 Ru\n0.755944 0.005944 0.011887 Ru\n0.750000 0.255944 0.244056 Ru\n0.994056 0.988113 0.244056 Ru\n0.005944 0.494056 0.250000 Ru\n0.744056 0.755944 0.250000 Ru\n0.511887 0.505944 0.255944 Ru\n0.244056 0.750000 0.255944 Ru\n0.494056 0.744056 0.488113 Ru\n0.250000 0.005944 0.494056 Ru\n0.744056 0.488113 0.494056 Ru\n0.255944 0.511887 0.505944 Ru\n0.750000 0.994056 0.505944 Ru\n0.505944 0.255944 0.511887 Ru\n0.755944 0.250000 0.744056 Ru\n0.488113 0.494056 0.744056 Ru\n0.255944 0.244056 0.750000 Ru\n0.994056 0.505944 0.750000 Ru\n0.005944 0.011887 0.755944 Ru\n0.250000 0.744056 0.755944 Ru\n0.244056 0.994056 0.988113 Ru\n0.988113 0.244056 0.994056 Ru\n0.505944 0.750000 0.994056 Ru\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru",
"density": 9.079910106876298,
"density_atomic": 0.06575539637289768,
"volume": 851.641128926134,
"volume_molar": 9.158397777497298,
"formula_full": "Ga32 Ru24",
"formula_reduced": "Ga4Ru3",
"formula_anonymous": "A3B4",
"formation_energy": -0.2611151325,
"spacegroup": 230
},
{
"id": "oqmd-1340841",
"created_at": "2022-09-04T15:46:30.876188Z",
"updated_at": "2022-09-04T15:46:30.876216Z",
"structure_string": "Al48 Ni12\n1.0\n-6.162364 6.162364 6.162364\n6.162364 -6.162364 6.162364\n6.162364 6.162364 -6.162364\nAl Ni\n48 12\ndirect\n0.309244 0.903450 0.016854 Al\n0.207610 0.113404 0.016854 Al\n0.886596 0.403450 0.094206 Al\n0.707610 0.690756 0.094206 Al\n0.613404 0.405794 0.096550 Al\n0.983146 0.690756 0.096550 Al\n0.016854 0.207610 0.113404 Al\n0.596550 0.905794 0.113404 Al\n0.207610 0.594206 0.190756 Al\n0.483146 0.596550 0.190756 Al\n0.113404 0.016854 0.207610 Al\n0.594206 0.190756 0.207610 Al\n0.483146 0.386596 0.292390 Al\n0.309244 0.905794 0.292390 Al\n0.903450 0.016854 0.309244 Al\n0.905794 0.292390 0.309244 Al\n0.292390 0.483146 0.386596 Al\n0.594206 0.903450 0.386596 Al\n0.809244 0.516854 0.403450 Al\n0.094206 0.886596 0.403450 Al\n0.096550 0.613404 0.405794 Al\n0.809244 0.792390 0.405794 Al\n0.596550 0.190756 0.483146 Al\n0.386596 0.292390 0.483146 Al\n0.613404 0.707610 0.516854 Al\n0.403450 0.809244 0.516854 Al\n0.190756 0.207610 0.594206 Al\n0.903450 0.386596 0.594206 Al\n0.905794 0.113404 0.596550 Al\n0.190756 0.483146 0.596550 Al\n0.405794 0.096550 0.613404 Al\n0.707610 0.516854 0.613404 Al\n0.094206 0.707610 0.690756 Al\n0.096550 0.983146 0.690756 Al\n0.690756 0.094206 0.707610 Al\n0.516854 0.613404 0.707610 Al\n0.405794 0.809244 0.792390 Al\n0.886596 0.983146 0.792390 Al\n0.516854 0.403450 0.809244 Al\n0.792390 0.405794 0.809244 Al\n0.403450 0.094206 0.886596 Al\n0.983146 0.792390 0.886596 Al\n0.016854 0.309244 0.903450 Al\n0.386596 0.594206 0.903450 Al\n0.292390 0.309244 0.905794 Al\n0.113404 0.596550 0.905794 Al\n0.690756 0.096550 0.983146 Al\n0.792390 0.886596 0.983146 Al\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\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 3.5469435576039525,
"density_atomic": 0.06409869914718663,
"volume": 936.0564379352692,
"volume_molar": 9.39510604758399,
"formula_full": "Al48 Ni12",
"formula_reduced": "Al4Ni",
"formula_anonymous": "AB4",
"formation_energy": -0.182374332,
"spacegroup": 230
},
{
"id": "oqmd-1347500",
"created_at": "2022-09-04T15:46:45.158733Z",
"updated_at": "2022-09-04T15:46:45.158768Z",
"structure_string": "Dy12 Ga20 O48\n1.0\n-6.146992 6.146992 6.146992\n6.146992 -6.146992 6.146992\n6.146992 6.146992 -6.146992\nDy Ga O\n12 20 48\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\n0.875000 0.750000 0.625000 Dy\n0.250000 0.875000 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 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.875000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.375000 0.250000 0.625000 Ga\n0.750000 0.375000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.375000 0.625000 0.750000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.206714 0.122892 0.029282 O\n0.322568 0.906390 0.029282 O\n0.877108 0.406390 0.083822 O\n0.706714 0.677432 0.083822 O\n0.622892 0.416178 0.093610 O\n0.970718 0.677432 0.093610 O\n0.029282 0.206714 0.122892 O\n0.593610 0.916178 0.122892 O\n0.206714 0.583822 0.177432 O\n0.470718 0.593610 0.177432 O\n0.122892 0.029282 0.206714 O\n0.583822 0.177432 0.206714 O\n0.470718 0.377108 0.293286 O\n0.322568 0.916178 0.293286 O\n0.906390 0.029282 0.322568 O\n0.916178 0.293286 0.322568 O\n0.293286 0.470718 0.377108 O\n0.583822 0.906390 0.377108 O\n0.822568 0.529282 0.406390 O\n0.083822 0.877108 0.406390 O\n0.093610 0.622892 0.416178 O\n0.822568 0.793286 0.416178 O\n0.593610 0.177432 0.470718 O\n0.377108 0.293286 0.470718 O\n0.622892 0.706714 0.529282 O\n0.406390 0.822568 0.529282 O\n0.177432 0.206714 0.583822 O\n0.906390 0.377108 0.583822 O\n0.916178 0.122892 0.593610 O\n0.177432 0.470718 0.593610 O\n0.416178 0.093610 0.622892 O\n0.706714 0.529282 0.622892 O\n0.083822 0.706714 0.677432 O\n0.093610 0.970718 0.677432 O\n0.677432 0.083822 0.706714 O\n0.529282 0.622892 0.706714 O\n0.416178 0.822568 0.793286 O\n0.877108 0.970718 0.793286 O\n0.529282 0.406390 0.822568 O\n0.793286 0.416178 0.822568 O\n0.406390 0.083822 0.877108 O\n0.970718 0.793286 0.877108 O\n0.029282 0.322568 0.906390 O\n0.377108 0.583822 0.906390 O\n0.293286 0.322568 0.916178 O\n0.122892 0.593610 0.916178 O\n0.677432 0.093610 0.970718 O\n0.793286 0.877108 0.970718 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"O"
],
"chemical_system": "Dy-Ga-O",
"density": 7.3502110233308855,
"density_atomic": 0.0861077124665311,
"volume": 929.0689266782568,
"volume_molar": 6.993729815248228,
"formula_full": "Dy12 Ga20 O48",
"formula_reduced": "Dy3Ga5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -2.81169187002725,
"spacegroup": 230
},
{
"id": "oqmd-1350528",
"created_at": "2022-09-04T15:46:57.096613Z",
"updated_at": "2022-09-04T15:46:57.096628Z",
"structure_string": "Pr12 As12 W8 N48\n1.0\n-6.339994 6.339994 6.339994\n6.339994 -6.339994 6.339994\n6.339994 6.339994 -6.339994\nAs N Pr W\n12 48 12 8\ndirect\n0.875000 0.249999 0.125000 As\n0.750000 0.875000 0.125000 As\n0.125000 0.875000 0.249999 As\n0.625001 0.375000 0.250000 As\n0.250000 0.625001 0.375000 As\n0.625000 0.750000 0.375000 As\n0.750000 0.375000 0.625000 As\n0.375000 0.250000 0.625001 As\n0.875000 0.125000 0.750000 As\n0.375000 0.625000 0.750000 As\n0.249999 0.125000 0.875000 As\n0.125000 0.750000 0.875000 As\n0.315563 0.902065 0.013386 N\n0.197824 0.111322 0.013387 N\n0.888678 0.402065 0.086502 N\n0.697824 0.684437 0.086502 N\n0.986613 0.684437 0.097935 N\n0.611322 0.413497 0.097935 N\n0.597934 0.913497 0.111321 N\n0.013387 0.197824 0.111322 N\n0.197824 0.586502 0.184437 N\n0.486613 0.597935 0.184437 N\n0.586502 0.184437 0.197824 N\n0.111322 0.013387 0.197824 N\n0.315563 0.913498 0.302176 N\n0.486613 0.388679 0.302176 N\n0.913498 0.302176 0.315563 N\n0.902065 0.013386 0.315563 N\n0.586502 0.902065 0.388679 N\n0.302176 0.486613 0.388679 N\n0.086502 0.888678 0.402065 N\n0.815563 0.513387 0.402066 N\n0.097935 0.611322 0.413497 N\n0.815562 0.802176 0.413497 N\n0.597935 0.184437 0.486613 N\n0.388679 0.302176 0.486613 N\n0.611321 0.697823 0.513386 N\n0.402066 0.815563 0.513387 N\n0.184437 0.197824 0.586502 N\n0.902065 0.388679 0.586502 N\n0.913497 0.111321 0.597934 N\n0.184437 0.486613 0.597935 N\n0.697823 0.513386 0.611321 N\n0.413497 0.097935 0.611322 N\n0.086502 0.697824 0.684437 N\n0.097935 0.986613 0.684437 N\n0.513386 0.611321 0.697823 N\n0.684437 0.086502 0.697824 N\n0.413497 0.815562 0.802176 N\n0.888679 0.986614 0.802177 N\n0.802176 0.413497 0.815562 N\n0.513387 0.402066 0.815563 N\n0.402065 0.086502 0.888678 N\n0.986614 0.802177 0.888679 N\n0.013386 0.315563 0.902065 N\n0.388679 0.586502 0.902065 N\n0.111321 0.597934 0.913497 N\n0.302176 0.315563 0.913498 N\n0.684437 0.097935 0.986613 N\n0.802177 0.888679 0.986614 N\n0.250000 0.375000 0.125000 Pr\n0.375000 0.750000 0.125000 Pr\n0.375000 0.125000 0.250000 Pr\n0.875000 0.625000 0.250000 Pr\n0.750000 0.125000 0.375000 Pr\n0.125000 0.250000 0.375000 Pr\n0.250000 0.875000 0.625000 Pr\n0.875000 0.750000 0.625001 Pr\n0.125000 0.375000 0.750000 Pr\n0.625001 0.875000 0.750000 Pr\n0.625000 0.250000 0.875000 Pr\n0.750000 0.625001 0.875000 Pr\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n",
"nsites": 80,
"nelements": 4,
"elements": [
"As",
"N",
"Pr",
"W"
],
"chemical_system": "As-N-Pr-W",
"density": 7.710071241176428,
"density_atomic": 0.07848080607611847,
"volume": 1019.3575219195387,
"volume_molar": 7.673393102205309,
"formula_full": "Pr12 As12 W8 N48",
"formula_reduced": "Pr3As3(WN6)2",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.520201684831105,
"spacegroup": 230
},
{
"id": "oqmd-1347627",
"created_at": "2022-09-04T15:46:47.523189Z",
"updated_at": "2022-09-04T15:46:47.523205Z",
"structure_string": "Ho12 Ga20 O48\n1.0\n-6.135558 6.135558 6.135558\n6.135558 -6.135558 6.135558\n6.135558 6.135558 -6.135558\nGa Ho O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.875000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.375000 0.250000 0.625000 Ga\n0.750000 0.375000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.375000 0.625000 0.750000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.250000 0.375000 0.125000 Ho\n0.375000 0.750000 0.125000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.625000 0.250000 Ho\n0.750000 0.125000 0.375000 Ho\n0.125000 0.250000 0.375000 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\n0.625000 0.250000 0.875000 Ho\n0.750000 0.625000 0.875000 Ho\n0.207350 0.123474 0.030030 O\n0.322680 0.906556 0.030030 O\n0.876526 0.406556 0.083877 O\n0.707350 0.677320 0.083877 O\n0.623474 0.416123 0.093444 O\n0.969970 0.677320 0.093444 O\n0.030030 0.207350 0.123474 O\n0.593444 0.916123 0.123474 O\n0.207350 0.583877 0.177320 O\n0.469970 0.593444 0.177320 O\n0.123474 0.030030 0.207350 O\n0.583877 0.177320 0.207350 O\n0.469970 0.376526 0.292650 O\n0.322680 0.916123 0.292650 O\n0.906556 0.030030 0.322680 O\n0.916123 0.292650 0.322680 O\n0.292650 0.469970 0.376526 O\n0.583877 0.906556 0.376526 O\n0.822680 0.530030 0.406556 O\n0.083877 0.876526 0.406556 O\n0.093444 0.623474 0.416123 O\n0.822680 0.792650 0.416123 O\n0.593444 0.177320 0.469970 O\n0.376526 0.292650 0.469970 O\n0.623474 0.707350 0.530030 O\n0.406556 0.822680 0.530030 O\n0.177320 0.207350 0.583877 O\n0.906556 0.376526 0.583877 O\n0.916123 0.123474 0.593444 O\n0.177320 0.469970 0.593444 O\n0.416123 0.093444 0.623474 O\n0.707350 0.530030 0.623474 O\n0.083877 0.707350 0.677320 O\n0.093444 0.969970 0.677320 O\n0.677320 0.083877 0.707350 O\n0.530030 0.623474 0.707350 O\n0.416123 0.822680 0.792650 O\n0.876526 0.969970 0.792650 O\n0.530030 0.406556 0.822680 O\n0.792650 0.416123 0.822680 O\n0.406556 0.083877 0.876526 O\n0.969970 0.792650 0.876526 O\n0.030030 0.322680 0.906556 O\n0.376526 0.583877 0.906556 O\n0.292650 0.322680 0.916123 O\n0.123474 0.593444 0.916123 O\n0.677320 0.093444 0.969970 O\n0.792650 0.876526 0.969970 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ga",
"Ho",
"O"
],
"chemical_system": "Ga-Ho-O",
"density": 7.443797331922757,
"density_atomic": 0.08659001163424755,
"volume": 923.8940899779125,
"volume_molar": 6.954775321473869,
"formula_full": "Ho12 Ga20 O48",
"formula_reduced": "Ho3Ga5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -2.81659688077725,
"spacegroup": 230
},
{
"id": "oqmd-1350645",
"created_at": "2022-09-04T15:46:50.815592Z",
"updated_at": "2022-09-04T15:46:50.815611Z",
"structure_string": "Yb12 Re8 Mo12 N48\n1.0\n-6.322259 6.322259 6.322259\n6.322259 -6.322259 6.322259\n6.322259 6.322259 -6.322259\nMo N Re Yb\n12 48 8 12\ndirect\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\n0.195319 0.112569 0.016046 N\n0.320727 0.903478 0.016046 N\n0.887431 0.403478 0.082750 N\n0.695319 0.679273 0.082750 N\n0.612569 0.417250 0.096522 N\n0.983954 0.679273 0.096522 N\n0.016046 0.195319 0.112569 N\n0.596522 0.917250 0.112569 N\n0.195319 0.582750 0.179273 N\n0.483954 0.596522 0.179273 N\n0.112569 0.016046 0.195319 N\n0.582750 0.179273 0.195319 N\n0.483954 0.387431 0.304681 N\n0.320727 0.917250 0.304681 N\n0.903478 0.016046 0.320727 N\n0.917250 0.304681 0.320727 N\n0.304681 0.483954 0.387431 N\n0.582750 0.903478 0.387431 N\n0.820727 0.516046 0.403478 N\n0.082750 0.887431 0.403478 N\n0.096522 0.612569 0.417250 N\n0.820727 0.804681 0.417250 N\n0.596522 0.179273 0.483954 N\n0.387431 0.304681 0.483954 N\n0.612569 0.695319 0.516046 N\n0.403478 0.820727 0.516046 N\n0.179273 0.195319 0.582750 N\n0.903478 0.387431 0.582750 N\n0.917250 0.112569 0.596522 N\n0.179273 0.483954 0.596522 N\n0.417250 0.096522 0.612569 N\n0.695319 0.516046 0.612569 N\n0.082750 0.695319 0.679273 N\n0.096522 0.983954 0.679273 N\n0.679273 0.082750 0.695319 N\n0.516046 0.612569 0.695319 N\n0.417250 0.820727 0.804681 N\n0.887431 0.983954 0.804681 N\n0.516046 0.403478 0.820727 N\n0.804681 0.417250 0.820727 N\n0.403478 0.082750 0.887431 N\n0.983954 0.804681 0.887431 N\n0.016046 0.320727 0.903478 N\n0.387431 0.582750 0.903478 N\n0.304681 0.320727 0.917250 N\n0.112569 0.596522 0.917250 N\n0.679273 0.096522 0.983954 N\n0.804681 0.887431 0.983954 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 Yb\n0.375000 0.750000 0.125000 Yb\n0.375000 0.125000 0.250000 Yb\n0.875000 0.625000 0.250000 Yb\n0.750000 0.125000 0.375000 Yb\n0.125000 0.250000 0.375000 Yb\n0.875000 0.750000 0.625000 Yb\n0.250000 0.875000 0.625000 Yb\n0.125000 0.375000 0.750000 Yb\n0.625000 0.875000 0.750000 Yb\n0.625000 0.250000 0.875000 Yb\n0.750000 0.625000 0.875000 Yb\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mo",
"N",
"Re",
"Yb"
],
"chemical_system": "Mo-N-Re-Yb",
"density": 8.854007349736305,
"density_atomic": 0.07914311608581888,
"volume": 1010.8270176429743,
"volume_molar": 7.609178230321242,
"formula_full": "Yb12 Re8 Mo12 N48",
"formula_reduced": "Yb3Re2(MoN4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -0.600807957081103,
"spacegroup": 230
}
]
}