HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=120",
"results": [
{
"id": "mp-1202719",
"created_at": "2022-09-04T14:39:09.381346Z",
"structure_string": "Pr8 Sb16 Ir12\n1.0\n4.600532 0.000000 0.000000\n0.000000 11.091652 0.000000\n0.000000 0.000000 16.343234\nPr Sb Ir\n8 16 12\ndirect\n0.250000 0.748512 0.506706 Pr\n0.250000 0.751488 0.006706 Pr\n0.750000 0.251488 0.493294 Pr\n0.750000 0.248512 0.993294 Pr\n0.250000 0.589524 0.751337 Pr\n0.250000 0.910476 0.251337 Pr\n0.750000 0.410476 0.248663 Pr\n0.750000 0.089524 0.748663 Pr\n0.250000 0.275573 0.649670 Sb\n0.250000 0.224427 0.149670 Sb\n0.750000 0.724427 0.350330 Sb\n0.750000 0.775573 0.850330 Sb\n0.250000 0.886739 0.710205 Sb\n0.250000 0.613261 0.210205 Sb\n0.750000 0.113261 0.289795 Sb\n0.750000 0.386739 0.789795 Sb\n0.250000 0.062835 0.894551 Sb\n0.250000 0.437165 0.394551 Sb\n0.750000 0.937165 0.105449 Sb\n0.750000 0.562835 0.605449 Sb\n0.250000 0.447642 0.931515 Sb\n0.250000 0.052358 0.431515 Sb\n0.750000 0.552358 0.068485 Sb\n0.750000 0.947642 0.568485 Sb\n0.250000 0.466321 0.556270 Ir\n0.250000 0.033679 0.056270 Ir\n0.750000 0.533679 0.443730 Ir\n0.750000 0.966321 0.943730 Ir\n0.250000 0.056452 0.592155 Ir\n0.250000 0.443548 0.092155 Ir\n0.750000 0.943548 0.407845 Ir\n0.750000 0.556452 0.907845 Ir\n0.250000 0.277424 0.817638 Ir\n0.250000 0.222576 0.317638 Ir\n0.750000 0.722576 0.182362 Ir\n0.750000 0.777424 0.682362 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Ir"
],
"chemical_system": "Ir-Pr-Sb",
"density": 10.716489293985505,
"density_atomic": 0.04316782931699722,
"volume": 833.9543722627047,
"volume_molar": 13.950529492176242,
"formula_full": "Pr8 Sb16 Ir12",
"formula_reduced": "Pr2Sb4Ir3",
"formula_anonymous": "A2B3C4",
"energy": -235.82039817,
"energy_per_atom": -6.5505666158333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.82039817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.380000Z",
"spacegroup": 62
},
{
"id": "mp-18725",
"created_at": "2022-09-04T14:39:18.155867Z",
"structure_string": "Y4 Cr4 O12\n1.0\n5.317254 0.000004 -0.000019\n0.000004 5.614676 -0.000011\n-0.000027 -0.000015 7.667365\nY Cr O\n4 4 12\ndirect\n0.018937 0.932555 0.750001 Y\n0.518937 0.567446 0.250001 Y\n0.481063 0.432554 0.749999 Y\n0.981062 0.067446 0.249999 Y\n0.499999 0.000004 0.500003 Cr\n0.000000 0.500004 0.000001 Cr\n0.000002 0.499995 0.499993 Cr\n0.500002 0.999992 0.000004 Cr\n0.111902 0.459143 0.249999 O\n0.611904 0.040859 0.749998 O\n0.388096 0.959142 0.250001 O\n0.888097 0.540858 0.750001 O\n0.693032 0.302360 0.442641 O\n0.193035 0.197639 0.557361 O\n0.806966 0.802361 0.057360 O\n0.306964 0.697638 0.942639 O\n0.306967 0.697641 0.557359 O\n0.806963 0.802361 0.442639 O\n0.193033 0.197640 0.942640 O\n0.693037 0.302363 0.057361 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Cr",
"O"
],
"chemical_system": "Cr-O-Y",
"density": 5.481294630991497,
"density_atomic": 0.08737189416279,
"volume": 228.90656305031342,
"volume_molar": 6.892537717884013,
"formula_full": "Y4 Cr4 O12",
"formula_reduced": "YCrO3",
"formula_anonymous": "ABC3",
"energy": -187.84434095,
"energy_per_atom": -9.3922170475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.60434095,
"band_gap": 2.2384,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.494000Z",
"spacegroup": 62
},
{
"id": "mp-973225",
"created_at": "2022-09-04T14:39:07.075261Z",
"structure_string": "Na2 Cr1 H2 F8\n1.0\n4.026874 3.716836 0.000000\n-4.026874 3.716836 0.000000\n0.000000 2.257223 5.000341\nNa Cr H F\n2 1 2 8\ndirect\n0.737579 0.262421 0.500000 Na\n0.262421 0.737579 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.346073 0.346073 0.217863 H\n0.653927 0.653927 0.782137 H\n0.678417 0.001701 0.220652 F\n0.143570 0.143570 0.222247 F\n0.998299 0.321583 0.779348 F\n0.459874 0.459874 0.264994 F\n0.540126 0.540126 0.735006 F\n0.001701 0.678417 0.220652 F\n0.856430 0.856430 0.777753 F\n0.321583 0.998299 0.779348 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Na",
"Cr",
"H",
"F"
],
"chemical_system": "Cr-F-H-Na",
"density": 2.795387037468407,
"density_atomic": 0.0868504943316771,
"volume": 149.68251015767095,
"volume_molar": 6.933916503689417,
"formula_full": "Na2 Cr1 H2 F8",
"formula_reduced": "Na2CrH2F8",
"formula_anonymous": "AB2C2D8",
"energy": -67.75025378000001,
"energy_per_atom": -5.211557983076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.05525378,
"band_gap": 1.589,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.341000Z",
"spacegroup": 12
},
{
"id": "mp-1188564",
"created_at": "2022-09-04T14:39:09.390310Z",
"structure_string": "Np8 C12\n1.0\n-4.013341 4.013341 4.013341\n4.013341 -4.013341 4.013341\n4.013341 4.013341 -4.013341\nNp C\n8 12\ndirect\n0.598626 0.500000 0.000000 Np\n0.500000 0.000000 0.598626 Np\n0.000000 0.598626 0.500000 Np\n0.901374 0.901374 0.901374 Np\n0.500000 0.000000 0.098626 Np\n0.098626 0.500000 0.000000 Np\n0.000000 0.098626 0.500000 Np\n0.401374 0.401374 0.401374 Np\n0.786587 0.250000 0.036587 C\n0.713413 0.750000 0.463413 C\n0.536587 0.750000 0.286587 C\n0.963413 0.250000 0.213413 C\n0.250000 0.036587 0.786587 C\n0.750000 0.463413 0.713413 C\n0.750000 0.286587 0.536587 C\n0.250000 0.213413 0.963413 C\n0.036587 0.786587 0.250000 C\n0.463413 0.713413 0.750000 C\n0.286587 0.536587 0.750000 C\n0.213413 0.963413 0.250000 C\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Np",
"C"
],
"chemical_system": "C-Np",
"density": 13.101723270903808,
"density_atomic": 0.0773484862650965,
"volume": 258.5700246473343,
"volume_molar": 7.785725423714584,
"formula_full": "Np8 C12",
"formula_reduced": "Np2C3",
"formula_anonymous": "A2B3",
"energy": -213.48133416,
"energy_per_atom": -10.674066708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.48133416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1311254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.151000Z",
"spacegroup": 220
},
{
"id": "mp-1062988",
"created_at": "2022-09-04T14:39:18.873736Z",
"structure_string": "Th1 Fe2\n1.0\n-1.772233 1.772233 4.601395\n1.772233 -1.772233 4.601395\n1.772233 1.772233 -4.601395\nTh Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Th",
"Fe"
],
"chemical_system": "Fe-Th",
"density": 9.873541106132032,
"density_atomic": 0.051895548790507166,
"volume": 57.808426154436695,
"volume_molar": 11.604349313869443,
"formula_full": "Th1 Fe2",
"formula_reduced": "ThFe2",
"formula_anonymous": "AB2",
"energy": -23.43234611,
"energy_per_atom": -7.810782036666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.43234611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9163456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.312000Z",
"spacegroup": 139
},
{
"id": "mp-1078834",
"created_at": "2022-09-04T14:39:11.319615Z",
"structure_string": "Li1 Ru1 F6\n1.0\n4.829263 -2.560481 0.000000\n4.829263 2.560481 0.000000\n3.471692 0.000000 4.221990\nLi Ru F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.367348 0.108406 0.763321 F\n0.763321 0.367348 0.108406 F\n0.108406 0.763321 0.367348 F\n0.632652 0.891594 0.236679 F\n0.236679 0.632652 0.891594 F\n0.891594 0.236679 0.632652 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ru",
"F"
],
"chemical_system": "F-Li-Ru",
"density": 3.5306546332964444,
"density_atomic": 0.07661968742587245,
"volume": 104.41180679234421,
"volume_molar": 7.8597824688677616,
"formula_full": "Li1 Ru1 F6",
"formula_reduced": "LiRuF6",
"formula_anonymous": "ABC6",
"energy": -41.86777954,
"energy_per_atom": -5.2334724425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.09577954,
"band_gap": 0.9883,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.868000Z",
"spacegroup": 148
},
{
"id": "mp-557132",
"created_at": "2022-09-04T14:39:09.318922Z",
"structure_string": "Os8 O12 F28\n1.0\n10.391784 0.000000 0.000000\n0.000000 5.734113 0.000000\n0.000000 2.245681 12.460548\nOs O F\n8 12 28\ndirect\n0.249404 0.008824 0.998772 Os\n0.749404 0.991176 0.501228 Os\n0.750596 0.991176 0.001228 Os\n0.511679 0.343786 0.283532 Os\n0.250596 0.008824 0.498772 Os\n0.988321 0.343786 0.783532 Os\n0.011679 0.656214 0.216468 Os\n0.488321 0.656214 0.716468 Os\n0.558549 0.478617 0.637886 O\n0.074545 0.402503 0.667247 O\n0.656634 0.476047 0.250376 O\n0.941451 0.478617 0.137886 O\n0.058549 0.521383 0.862114 O\n0.343366 0.523953 0.749624 O\n0.925455 0.597497 0.332753 O\n0.441451 0.521383 0.362114 O\n0.574545 0.597497 0.832753 O\n0.843366 0.476047 0.750376 O\n0.156634 0.523953 0.249624 O\n0.425455 0.402503 0.167247 O\n0.391141 0.192401 0.942778 F\n0.831240 0.090815 0.368425 F\n0.176116 0.270123 0.049719 F\n0.843592 0.897719 0.139208 F\n0.944873 0.027546 0.775984 F\n0.608859 0.807599 0.057222 F\n0.331240 0.909185 0.131575 F\n0.316213 0.745436 0.944895 F\n0.156408 0.102281 0.860792 F\n0.676116 0.729877 0.450281 F\n0.823884 0.729877 0.950281 F\n0.183787 0.745436 0.444895 F\n0.683787 0.254564 0.055105 F\n0.656408 0.897719 0.639208 F\n0.902157 0.189605 0.946673 F\n0.597843 0.189605 0.446673 F\n0.891141 0.807599 0.557222 F\n0.323884 0.270123 0.549719 F\n0.168760 0.909185 0.631575 F\n0.402157 0.810395 0.553327 F\n0.343592 0.102281 0.360792 F\n0.816213 0.254564 0.555105 F\n0.668760 0.090815 0.868425 F\n0.444873 0.972454 0.724016 F\n0.055127 0.972454 0.224016 F\n0.097843 0.810395 0.053327 F\n0.108859 0.192401 0.442778 F\n0.555127 0.027546 0.275984 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Os",
"O",
"F"
],
"chemical_system": "F-O-Os",
"density": 5.022551180707107,
"density_atomic": 0.06464690484743754,
"volume": 742.4949440855189,
"volume_molar": 9.315435555981926,
"formula_full": "Os8 O12 F28",
"formula_reduced": "Os2O3F7",
"formula_anonymous": "A2B3C7",
"energy": -293.99599171,
"energy_per_atom": -6.124916493958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.81599171,
"band_gap": 0.2419,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0059157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.571000Z",
"spacegroup": 14
},
{
"id": "mp-21216",
"created_at": "2022-09-04T14:39:09.394344Z",
"structure_string": "Al8 Fe8 O24\n1.0\n5.044116 0.000000 0.000000\n0.000000 8.669206 0.000000\n0.000000 0.000000 9.376979\nAl Fe O\n8 8 24\ndirect\n0.818233 0.836777 0.303332 Al\n0.181767 0.163223 0.803332 Al\n0.681767 0.336777 0.803332 Al\n0.318233 0.663223 0.303332 Al\n0.168772 0.845380 0.002023 Al\n0.831228 0.154620 0.502023 Al\n0.331228 0.345380 0.502023 Al\n0.668772 0.654620 0.002023 Al\n0.667761 0.970867 0.801314 Fe\n0.332239 0.029133 0.301314 Fe\n0.832239 0.470867 0.301314 Fe\n0.167761 0.529133 0.801314 Fe\n0.184255 0.850664 0.581037 Fe\n0.815745 0.149336 0.081037 Fe\n0.315745 0.350664 0.081037 Fe\n0.684255 0.649336 0.581037 Fe\n0.500361 0.825513 0.943500 O\n0.499639 0.174487 0.443500 O\n0.999639 0.325513 0.443500 O\n0.000361 0.674487 0.943500 O\n0.836153 0.831010 0.671856 O\n0.163847 0.168990 0.171856 O\n0.663847 0.331010 0.171856 O\n0.336153 0.668990 0.671856 O\n0.146218 0.834047 0.194634 O\n0.853782 0.165953 0.694634 O\n0.353782 0.334047 0.694634 O\n0.646218 0.665953 0.194634 O\n0.665553 0.992374 0.201606 O\n0.334447 0.007626 0.701606 O\n0.834447 0.492374 0.701606 O\n0.165553 0.507626 0.201606 O\n0.480639 0.820381 0.415902 O\n0.519361 0.179619 0.915902 O\n0.019361 0.320381 0.915902 O\n0.980639 0.679619 0.415902 O\n0.496908 0.510211 0.429166 O\n0.003092 0.010211 0.929166 O\n0.503092 0.489789 0.929166 O\n0.996908 0.989789 0.429166 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.238396948650082,
"density_atomic": 0.0975512097462961,
"volume": 410.0410451498143,
"volume_molar": 6.173312228174243,
"formula_full": "Al8 Fe8 O24",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -317.39045426,
"energy_per_atom": -7.9347613565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.85445426,
"band_gap": 1.6518000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0036148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.843000Z",
"spacegroup": 33
},
{
"id": "mp-1198615",
"created_at": "2022-09-04T14:39:05.627205Z",
"structure_string": "Zr6 Co30 Si18\n1.0\n14.546550 0.000000 0.000000\n-7.273275 12.597682 0.000000\n0.000000 0.000000 3.642000\nZr Co Si\n6 30 18\ndirect\n0.394864 0.294417 0.750000 Zr\n0.705583 0.100447 0.750000 Zr\n0.899553 0.605136 0.750000 Zr\n0.605136 0.705583 0.250000 Zr\n0.294417 0.899553 0.250000 Zr\n0.100447 0.394864 0.250000 Zr\n0.652339 0.428544 0.750000 Co\n0.571456 0.223796 0.750000 Co\n0.776204 0.347661 0.750000 Co\n0.347661 0.571456 0.250000 Co\n0.428544 0.776204 0.250000 Co\n0.223796 0.652339 0.250000 Co\n0.460206 0.534669 0.750000 Co\n0.465331 0.925537 0.750000 Co\n0.074463 0.539794 0.750000 Co\n0.539794 0.465331 0.250000 Co\n0.534669 0.074463 0.250000 Co\n0.925537 0.460206 0.250000 Co\n0.268291 0.047808 0.750000 Co\n0.952192 0.220483 0.750000 Co\n0.779517 0.731709 0.750000 Co\n0.731709 0.952192 0.250000 Co\n0.047808 0.779517 0.250000 Co\n0.220483 0.268291 0.250000 Co\n0.148811 0.735074 0.750000 Co\n0.264926 0.413737 0.750000 Co\n0.586263 0.851189 0.750000 Co\n0.851189 0.264926 0.250000 Co\n0.735074 0.586263 0.250000 Co\n0.413737 0.148811 0.250000 Co\n0.132159 0.104646 0.750000 Co\n0.895354 0.027514 0.750000 Co\n0.972486 0.867841 0.750000 Co\n0.867841 0.895354 0.250000 Co\n0.104646 0.972486 0.250000 Co\n0.027514 0.132159 0.250000 Co\n0.444941 0.682426 0.750000 Si\n0.317574 0.762515 0.750000 Si\n0.237485 0.555059 0.750000 Si\n0.555059 0.317574 0.250000 Si\n0.682426 0.237485 0.250000 Si\n0.762515 0.444941 0.250000 Si\n0.133793 0.882080 0.750000 Si\n0.117920 0.251713 0.750000 Si\n0.748287 0.866207 0.750000 Si\n0.866207 0.117920 0.250000 Si\n0.882080 0.748287 0.250000 Si\n0.251713 0.133793 0.250000 Si\n0.429051 0.058769 0.750000 Si\n0.941231 0.370283 0.750000 Si\n0.629717 0.570949 0.750000 Si\n0.570949 0.941231 0.250000 Si\n0.058769 0.629717 0.250000 Si\n0.370283 0.429051 0.250000 Si\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Si"
],
"chemical_system": "Co-Si-Zr",
"density": 7.018478037093064,
"density_atomic": 0.08091018103975856,
"volume": 667.4067380156382,
"volume_molar": 7.442995037967807,
"formula_full": "Zr6 Co30 Si18",
"formula_reduced": "ZrCo5Si3",
"formula_anonymous": "AB3C5",
"energy": -394.78478713,
"energy_per_atom": -7.310829391296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.06278713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2809525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.017000Z",
"spacegroup": 176
},
{
"id": "mp-1102285",
"created_at": "2022-09-04T14:39:18.226347Z",
"structure_string": "Al2 P2 S8\n1.0\n5.758620 0.000000 0.000000\n0.000000 5.758620 0.000000\n0.000000 0.000000 9.671294\nAl P S\n2 2 8\ndirect\n0.500000 0.500000 0.750000 Al\n0.500000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 P\n0.500000 0.000000 0.250000 P\n0.223512 0.303243 0.629580 S\n0.776488 0.696757 0.629580 S\n0.223512 0.696757 0.870420 S\n0.776488 0.303243 0.870420 S\n0.303243 0.776488 0.370420 S\n0.696757 0.223512 0.370420 S\n0.696757 0.776488 0.129580 S\n0.303243 0.223512 0.129580 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"S"
],
"chemical_system": "Al-P-S",
"density": 1.928293011864785,
"density_atomic": 0.03741621202093778,
"volume": 320.7165918689179,
"volume_molar": 16.095003835850793,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
"energy": -62.4557104,
"energy_per_atom": -5.204642533333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.4317104,
"band_gap": 2.8338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.077000Z",
"spacegroup": 112
},
{
"id": "mp-1199614",
"created_at": "2022-09-04T14:39:07.083012Z",
"structure_string": "Cs8 P4 H16 Se12 O8\n1.0\n8.033728 0.000000 0.000000\n0.000000 10.212565 0.000000\n0.000000 0.000000 13.016513\nCs P H Se O\n8 4 16 12 8\ndirect\n0.000000 0.894755 0.340106 Cs\n0.000000 0.105245 0.659894 Cs\n0.500000 0.394755 0.159894 Cs\n0.500000 0.605245 0.840106 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.886480 0.491105 P\n0.500000 0.113520 0.508895 P\n0.000000 0.386480 0.008895 P\n0.000000 0.613520 0.991105 P\n0.700294 0.658360 0.307240 H\n0.700294 0.341640 0.692760 H\n0.799706 0.158360 0.192760 H\n0.799706 0.841640 0.807240 H\n0.299706 0.341640 0.692760 H\n0.299706 0.658360 0.307240 H\n0.200294 0.841640 0.807240 H\n0.200294 0.158360 0.192760 H\n0.818955 0.551393 0.261096 H\n0.818955 0.448607 0.738904 H\n0.681045 0.051393 0.238904 H\n0.681045 0.948607 0.761096 H\n0.181045 0.448607 0.738904 H\n0.181045 0.551393 0.261096 H\n0.318955 0.948607 0.761096 H\n0.318955 0.051393 0.238904 H\n0.726241 0.812824 0.566596 Se\n0.726241 0.187176 0.433404 Se\n0.773759 0.312824 0.933404 Se\n0.773759 0.687176 0.066596 Se\n0.273759 0.187176 0.433404 Se\n0.273759 0.812824 0.566596 Se\n0.226241 0.687176 0.066596 Se\n0.226241 0.312824 0.933404 Se\n0.500000 0.850973 0.321342 Se\n0.500000 0.149027 0.678658 Se\n0.000000 0.350973 0.178658 Se\n0.000000 0.649027 0.821342 Se\n0.758123 0.575933 0.324322 O\n0.758123 0.424067 0.675678 O\n0.741877 0.075933 0.175678 O\n0.741877 0.924067 0.824322 O\n0.241877 0.424067 0.675678 O\n0.241877 0.575933 0.324322 O\n0.258123 0.924067 0.824322 O\n0.258123 0.075933 0.175678 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Cs",
"P",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-P-Se",
"density": 3.543276590548468,
"density_atomic": 0.04494637010300834,
"volume": 1067.9394106797354,
"volume_molar": 13.398503029718363,
"formula_full": "Cs8 P4 H16 Se12 O8",
"formula_reduced": "Cs2PH4Se3O2",
"formula_anonymous": "AB2C2D3E4",
"energy": -219.77299014,
"energy_per_atom": -4.57860396125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.61299014,
"band_gap": 1.6174000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.661000Z",
"spacegroup": 58
},
{
"id": "mp-28320",
"created_at": "2022-09-04T14:39:26.520324Z",
"structure_string": "Pt12 I32\n1.0\n11.094471 0.000000 0.000000\n0.000000 12.008444 0.000000\n0.000000 0.000000 12.008444\nI Pt\n32 12\ndirect\n0.497823 0.129900 0.354616 I\n0.997823 0.870100 0.645384 I\n0.247823 0.854616 0.370100 I\n0.747823 0.145384 0.629900 I\n0.502177 0.354616 0.129900 I\n0.752177 0.370100 0.854616 I\n0.252177 0.629900 0.145384 I\n0.002177 0.645384 0.870100 I\n0.476536 0.125811 0.898201 I\n0.976536 0.874189 0.101799 I\n0.226536 0.398201 0.374189 I\n0.726536 0.601799 0.625811 I\n0.975106 0.376675 0.091610 I\n0.225106 0.408390 0.876675 I\n0.725106 0.591610 0.123325 I\n0.475106 0.623325 0.908390 I\n0.774894 0.876675 0.408390 I\n0.274894 0.123325 0.591610 I\n0.024894 0.091610 0.376675 I\n0.524894 0.908390 0.623325 I\n0.989689 0.382849 0.649768 I\n0.239689 0.850232 0.882849 I\n0.739689 0.149768 0.117151 I\n0.489689 0.617151 0.350232 I\n0.760311 0.882849 0.850232 I\n0.260311 0.117151 0.149768 I\n0.010311 0.649768 0.382849 I\n0.510311 0.350232 0.617151 I\n0.023464 0.101799 0.874189 I\n0.273464 0.625811 0.601799 I\n0.773464 0.374189 0.398201 I\n0.523464 0.898201 0.125811 I\n0.512072 0.129795 0.621026 Pt\n0.012072 0.870205 0.378974 Pt\n0.262072 0.121026 0.370205 Pt\n0.762072 0.878974 0.629795 Pt\n0.487928 0.621026 0.129795 Pt\n0.737928 0.370205 0.121026 Pt\n0.237928 0.629795 0.878974 Pt\n0.987928 0.378974 0.870205 Pt\n0.500000 0.125544 0.125544 Pt\n0.750000 0.374456 0.625544 Pt\n0.250000 0.625544 0.374456 Pt\n0.000000 0.874456 0.874456 Pt\n",
"nsites": 44,
"nelements": 2,
"elements": [
"I",
"Pt"
],
"chemical_system": "I-Pt",
"density": 6.644791716970244,
"density_atomic": 0.027502527204416777,
"volume": 1599.8529761633617,
"volume_molar": 21.896681404001566,
"formula_full": "Pt12 I32",
"formula_reduced": "Pt3I8",
"formula_anonymous": "A3B8",
"energy": -140.50963832999997,
"energy_per_atom": -3.193400871136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.38163833,
"band_gap": 0.6834000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.482000Z",
"spacegroup": 92
}
]
}