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=-energy&page=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12152",
"results": [
{
"id": "mp-24430",
"created_at": "2022-09-04T14:43:35.419148Z",
"structure_string": "Cd8 Co8 H144 N48 Cl40\n1.0\n13.899555 -0.000000 8.024911\n4.633185 13.104626 8.024911\n-0.000000 -0.000000 16.049823\nH N Cl Co Cd\n144 48 40 8 8\ndirect\n0.953733 0.051928 0.150386 H\n0.448072 0.349614 0.156046 H\n0.156046 0.546267 0.448072 H\n0.448072 0.156046 0.546267 H\n0.349614 0.546267 0.156046 H\n0.349614 0.156046 0.448072 H\n0.156046 0.349614 0.546267 H\n0.150386 0.953733 0.051928 H\n0.051928 0.150386 0.953733 H\n0.343954 0.953733 0.150386 H\n0.051928 0.343954 0.150386 H\n0.343954 0.051928 0.953733 H\n0.150386 0.051928 0.343954 H\n0.953733 0.150386 0.343954 H\n0.953733 0.343954 0.051928 H\n0.156046 0.448072 0.349614 H\n0.546267 0.156046 0.349614 H\n0.546267 0.448072 0.156046 H\n0.448072 0.546267 0.349614 H\n0.349614 0.448072 0.546267 H\n0.546267 0.349614 0.448072 H\n0.150386 0.343954 0.953733 H\n0.343954 0.150386 0.051928 H\n0.051928 0.953733 0.343954 H\n0.046267 0.948072 0.849614 H\n0.551928 0.650386 0.843954 H\n0.843954 0.453733 0.551928 H\n0.551928 0.843954 0.453733 H\n0.650386 0.453733 0.843954 H\n0.650386 0.843954 0.551928 H\n0.843954 0.650386 0.453733 H\n0.849614 0.046267 0.948072 H\n0.948072 0.849614 0.046267 H\n0.656046 0.046267 0.849614 H\n0.948072 0.656046 0.849614 H\n0.656046 0.948072 0.046267 H\n0.849614 0.948072 0.656046 H\n0.046267 0.849614 0.656046 H\n0.046267 0.656046 0.948072 H\n0.843954 0.551928 0.650386 H\n0.453733 0.843954 0.650386 H\n0.453733 0.551928 0.843954 H\n0.551928 0.453733 0.650386 H\n0.650386 0.551928 0.453733 H\n0.453733 0.650386 0.551928 H\n0.849614 0.656046 0.046267 H\n0.656046 0.849614 0.948072 H\n0.948072 0.046267 0.656046 H\n0.879756 0.988785 0.181974 H\n0.511215 0.318026 0.050515 H\n0.050515 0.620244 0.511215 H\n0.511215 0.050515 0.620244 H\n0.318026 0.620244 0.050515 H\n0.318026 0.050515 0.511215 H\n0.050515 0.318026 0.620244 H\n0.181974 0.879756 0.988785 H\n0.988785 0.181974 0.879756 H\n0.449485 0.879756 0.181974 H\n0.988785 0.449485 0.181974 H\n0.449485 0.988785 0.879756 H\n0.181974 0.988785 0.449485 H\n0.879756 0.181974 0.449485 H\n0.879756 0.449485 0.988785 H\n0.050515 0.511215 0.318026 H\n0.620244 0.050515 0.318026 H\n0.620244 0.511215 0.050515 H\n0.511215 0.620244 0.318026 H\n0.318026 0.511215 0.620244 H\n0.620244 0.318026 0.511215 H\n0.181974 0.449485 0.879756 H\n0.449485 0.181974 0.988785 H\n0.988785 0.879756 0.449485 H\n0.120244 0.011215 0.818026 H\n0.488785 0.681974 0.949485 H\n0.949485 0.379756 0.488785 H\n0.488785 0.949485 0.379756 H\n0.681974 0.379756 0.949485 H\n0.681974 0.949485 0.488785 H\n0.949485 0.681974 0.379756 H\n0.818026 0.120244 0.011215 H\n0.011215 0.818026 0.120244 H\n0.550515 0.120244 0.818026 H\n0.011215 0.550515 0.818026 H\n0.550515 0.011215 0.120244 H\n0.818026 0.011215 0.550515 H\n0.120244 0.818026 0.550515 H\n0.120244 0.550515 0.011215 H\n0.949485 0.488785 0.681974 H\n0.379756 0.949485 0.681974 H\n0.379756 0.488785 0.949485 H\n0.488785 0.379756 0.681974 H\n0.681974 0.488785 0.379756 H\n0.379756 0.681974 0.488785 H\n0.818026 0.550515 0.120244 H\n0.550515 0.818026 0.011215 H\n0.011215 0.120244 0.550515 H\n0.997849 0.925619 0.182253 H\n0.574381 0.317747 0.105721 H\n0.105721 0.502151 0.574381 H\n0.574381 0.105721 0.502151 H\n0.317747 0.502151 0.105721 H\n0.317747 0.105721 0.574381 H\n0.105721 0.317747 0.502151 H\n0.182253 0.997849 0.925619 H\n0.925619 0.182253 0.997849 H\n0.394278 0.997849 0.182253 H\n0.925619 0.394278 0.182253 H\n0.394278 0.925619 0.997849 H\n0.182253 0.925619 0.394278 H\n0.997849 0.182253 0.394278 H\n0.997849 0.394278 0.925619 H\n0.105721 0.574381 0.317747 H\n0.502151 0.105721 0.317747 H\n0.502151 0.574381 0.105721 H\n0.574381 0.502151 0.317747 H\n0.317747 0.574381 0.502151 H\n0.502151 0.317747 0.574381 H\n0.182253 0.394278 0.997849 H\n0.394278 0.182253 0.925619 H\n0.925619 0.997849 0.394278 H\n0.002151 0.074381 0.817747 H\n0.425619 0.682253 0.894278 H\n0.894278 0.497849 0.425619 H\n0.425619 0.894278 0.497849 H\n0.682253 0.497849 0.894278 H\n0.682253 0.894278 0.425619 H\n0.894278 0.682253 0.497849 H\n0.817747 0.002151 0.074381 H\n0.074381 0.817747 0.002151 H\n0.605722 0.002151 0.817747 H\n0.074381 0.605722 0.817747 H\n0.605722 0.074381 0.002151 H\n0.817747 0.074381 0.605722 H\n0.002151 0.817747 0.605722 H\n0.002151 0.605722 0.074381 H\n0.894278 0.425619 0.682253 H\n0.497849 0.894278 0.682253 H\n0.497849 0.425619 0.894278 H\n0.425619 0.497849 0.682253 H\n0.682253 0.425619 0.497849 H\n0.497849 0.682253 0.425619 H\n0.817747 0.605722 0.002151 H\n0.605722 0.817747 0.074381 H\n0.074381 0.002151 0.605722 H\n0.952748 0.991955 0.143173 N\n0.508045 0.356827 0.087875 N\n0.087875 0.547252 0.508045 N\n0.508045 0.087875 0.547252 N\n0.356827 0.547252 0.087875 N\n0.356827 0.087875 0.508045 N\n0.087875 0.356827 0.547252 N\n0.143173 0.952748 0.991955 N\n0.991955 0.143173 0.952748 N\n0.412125 0.952748 0.143173 N\n0.991955 0.412125 0.143173 N\n0.412125 0.991955 0.952748 N\n0.143173 0.991955 0.412125 N\n0.952748 0.143173 0.412125 N\n0.952748 0.412125 0.991955 N\n0.087875 0.508045 0.356827 N\n0.547252 0.087875 0.356827 N\n0.547252 0.508045 0.087875 N\n0.508045 0.547252 0.356827 N\n0.356827 0.508045 0.547252 N\n0.547252 0.356827 0.508045 N\n0.143173 0.412125 0.952748 N\n0.412125 0.143173 0.991955 N\n0.991955 0.952748 0.412125 N\n0.047252 0.008045 0.856827 N\n0.491955 0.643173 0.912125 N\n0.912125 0.452748 0.491955 N\n0.491955 0.912125 0.452748 N\n0.643173 0.452748 0.912125 N\n0.643173 0.912125 0.491955 N\n0.912125 0.643173 0.452748 N\n0.856827 0.047252 0.008045 N\n0.008045 0.856827 0.047252 N\n0.587875 0.047252 0.856827 N\n0.008045 0.587875 0.856827 N\n0.587875 0.008045 0.047252 N\n0.856827 0.008045 0.587875 N\n0.047252 0.856827 0.587875 N\n0.047252 0.587875 0.008045 N\n0.912125 0.491955 0.643173 N\n0.452748 0.912125 0.643173 N\n0.452748 0.491955 0.912125 N\n0.491955 0.452748 0.643173 N\n0.643173 0.491955 0.452748 N\n0.452748 0.643173 0.491955 N\n0.856827 0.587875 0.047252 N\n0.587875 0.856827 0.008045 N\n0.008045 0.047252 0.587875 N\n0.185284 0.185284 0.185284 Cl\n0.314716 0.314716 0.555852 Cl\n0.555852 0.314716 0.314716 Cl\n0.314716 0.555852 0.314716 Cl\n0.944148 0.185284 0.185284 Cl\n0.185284 0.944148 0.185284 Cl\n0.185284 0.185284 0.944148 Cl\n0.314716 0.314716 0.314716 Cl\n0.814716 0.814716 0.814716 Cl\n0.685284 0.685284 0.444148 Cl\n0.444148 0.685284 0.685284 Cl\n0.685284 0.444148 0.685284 Cl\n0.055852 0.814716 0.814716 Cl\n0.814716 0.055852 0.814716 Cl\n0.814716 0.814716 0.055852 Cl\n0.685284 0.685284 0.685284 Cl\n0.750000 0.085146 0.414854 Cl\n0.414854 0.085146 0.250000 Cl\n0.250000 0.750000 0.414854 Cl\n0.414854 0.250000 0.750000 Cl\n0.085146 0.750000 0.250000 Cl\n0.085146 0.250000 0.414854 Cl\n0.250000 0.085146 0.750000 Cl\n0.414854 0.750000 0.085146 Cl\n0.085146 0.414854 0.750000 Cl\n0.750000 0.414854 0.250000 Cl\n0.750000 0.250000 0.085146 Cl\n0.250000 0.414854 0.085146 Cl\n0.250000 0.914854 0.585146 Cl\n0.585146 0.914854 0.750000 Cl\n0.750000 0.250000 0.585146 Cl\n0.585146 0.750000 0.250000 Cl\n0.914854 0.250000 0.750000 Cl\n0.914854 0.750000 0.585146 Cl\n0.750000 0.914854 0.250000 Cl\n0.585146 0.250000 0.914854 Cl\n0.914854 0.585146 0.250000 Cl\n0.250000 0.585146 0.750000 Cl\n0.250000 0.750000 0.914854 Cl\n0.750000 0.585146 0.914854 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cd\n0.250000 0.250000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n0.250000 0.750000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cd"
],
"chemical_system": "Cd-Cl-Co-H-N",
"density": 2.048423802207481,
"density_atomic": 0.0848312577813171,
"volume": 2923.4507006757894,
"volume_molar": 7.09896436467348,
"formula_full": "Cd8 Co8 H144 N48 Cl40",
"formula_reduced": "CdCoH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1210.87830207,
"energy_per_atom": -4.8825737986693545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1168.99030207,
"band_gap": 2.4999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.215000Z",
"spacegroup": 228
},
{
"id": "mp-758064",
"created_at": "2022-09-04T14:41:19.827746Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.948811 -8.571592 0.000000\n4.948811 8.571592 0.000000\n0.000000 0.000000 23.910323\nLi Co P O\n24 24 24 96\ndirect\n0.023111 0.976067 0.695317 Li\n0.034127 0.587754 0.033739 Li\n0.051918 0.459515 0.193397 Li\n0.039569 0.477644 0.849663 Li\n0.407598 0.948082 0.860064 Li\n0.438075 0.960431 0.516329 Li\n0.023933 0.047044 0.028651 Li\n0.047044 0.023111 0.861984 Li\n0.553627 0.965873 0.700405 Li\n0.412246 0.446373 0.367072 Li\n0.522356 0.561925 0.182996 Li\n0.540485 0.592402 0.526731 Li\n0.459515 0.407598 0.026731 Li\n0.477644 0.438075 0.682996 Li\n0.587754 0.553627 0.867072 Li\n0.446373 0.034127 0.200405 Li\n0.952956 0.976889 0.361984 Li\n0.976067 0.952956 0.528651 Li\n0.561925 0.039569 0.016329 Li\n0.592402 0.051918 0.360064 Li\n0.960431 0.522356 0.349663 Li\n0.948082 0.540485 0.693397 Li\n0.965873 0.412246 0.533739 Li\n0.976889 0.023933 0.195317 Li\n0.101241 0.819967 0.269892 Co\n0.085659 0.764863 0.919824 Co\n0.124704 0.754631 0.593467 Co\n0.310590 0.667677 0.756653 Co\n0.332323 0.642912 0.089986 Co\n0.357088 0.689410 0.423319 Co\n0.180033 0.281274 0.603226 Co\n0.245369 0.370073 0.926801 Co\n0.235137 0.320795 0.253157 Co\n0.629927 0.875296 0.260134 Co\n0.679205 0.914341 0.586491 Co\n0.281274 0.101241 0.436559 Co\n0.718726 0.898759 0.936559 Co\n0.320795 0.085659 0.086491 Co\n0.370073 0.124704 0.760134 Co\n0.764863 0.679205 0.753157 Co\n0.754631 0.629927 0.426801 Co\n0.819967 0.718726 0.103226 Co\n0.642912 0.310590 0.923319 Co\n0.667677 0.357088 0.589986 Co\n0.689410 0.332323 0.256653 Co\n0.875296 0.245369 0.093467 Co\n0.914341 0.235137 0.419824 Co\n0.898759 0.180033 0.769892 Co\n0.092715 0.789960 0.790543 P\n0.082120 0.755454 0.466533 P\n0.132151 0.771823 0.139763 P\n0.285777 0.647315 0.295797 P\n0.361538 0.714223 0.962463 P\n0.352685 0.638462 0.629130 P\n0.228177 0.360327 0.473097 P\n0.210040 0.302755 0.123876 P\n0.244546 0.326666 0.799866 P\n0.639673 0.867849 0.806430 P\n0.673334 0.917880 0.133200 P\n0.697245 0.907285 0.457210 P\n0.302755 0.092715 0.957210 P\n0.326666 0.082120 0.633200 P\n0.360327 0.132151 0.306430 P\n0.755454 0.673334 0.299866 P\n0.789960 0.697245 0.623876 P\n0.771823 0.639673 0.973097 P\n0.647315 0.361538 0.129130 P\n0.638462 0.285777 0.462463 P\n0.714223 0.352685 0.795797 P\n0.867849 0.228177 0.639763 P\n0.917880 0.244546 0.966533 P\n0.907285 0.210040 0.290543 P\n0.037453 0.765992 0.086859 O\n0.092120 0.918016 0.471323 O\n0.015654 0.688053 0.843002 O\n0.139564 0.984495 0.930005 O\n0.034616 0.762599 0.191356 O\n0.015450 0.664600 0.521875 O\n0.241876 0.941828 0.809565 O\n0.137852 0.661279 0.305110 O\n0.122644 0.690526 0.747752 O\n0.309776 0.969835 0.584520 O\n0.295557 0.924046 0.139178 O\n0.161711 0.631460 0.138039 O\n0.251792 0.789762 0.457188 O\n0.187002 0.604920 0.613587 O\n0.075954 0.371511 0.472511 O\n0.272646 0.742346 0.914202 O\n0.030165 0.339941 0.917853 O\n0.058172 0.300048 0.142898 O\n0.015505 0.155070 0.263338 O\n0.081984 0.174104 0.804656 O\n0.263061 0.677030 0.016801 O\n0.257654 0.530300 0.247535 O\n0.322970 0.586031 0.350135 O\n0.210238 0.462030 0.790521 O\n0.413969 0.736939 0.683468 O\n0.417919 0.812998 0.280254 O\n0.469749 0.838289 0.804705 O\n0.309474 0.432118 0.081085 O\n0.338721 0.476573 0.638443 O\n0.368540 0.530251 0.471372 O\n0.237401 0.272017 0.524689 O\n0.395080 0.582081 0.946921 O\n0.469700 0.727354 0.580869 O\n0.523427 0.862148 0.971776 O\n0.567882 0.877356 0.414418 O\n0.155070 0.139564 0.096672 O\n0.234008 0.271462 0.420193 O\n0.311947 0.327601 0.176335 O\n0.174104 0.092120 0.637989 O\n0.335400 0.350849 0.855208 O\n0.537970 0.748208 0.123854 O\n0.300048 0.241876 0.976231 O\n0.649151 0.984550 0.188541 O\n0.339941 0.309776 0.751186 O\n0.371511 0.295557 0.305845 O\n0.672399 0.984346 0.509668 O\n0.727983 0.965384 0.858022 O\n0.271462 0.037453 0.253526 O\n0.728538 0.962547 0.753526 O\n0.272017 0.034616 0.358022 O\n0.327601 0.015654 0.009668 O\n0.628489 0.704443 0.805845 O\n0.660059 0.690224 0.251186 O\n0.350849 0.015450 0.688541 O\n0.699952 0.758124 0.476231 O\n0.462030 0.251792 0.623854 O\n0.664600 0.649151 0.355208 O\n0.825896 0.907880 0.137989 O\n0.688053 0.672399 0.676335 O\n0.765992 0.728538 0.920193 O\n0.844930 0.860436 0.596672 O\n0.432118 0.122644 0.914418 O\n0.476573 0.137852 0.471776 O\n0.530300 0.272646 0.080869 O\n0.604920 0.417919 0.446921 O\n0.762599 0.727983 0.024689 O\n0.631460 0.469749 0.971372 O\n0.661279 0.523427 0.138443 O\n0.690526 0.567882 0.581085 O\n0.530251 0.161711 0.304705 O\n0.582081 0.187002 0.780254 O\n0.586031 0.263061 0.183468 O\n0.789762 0.537970 0.290521 O\n0.677030 0.413969 0.850135 O\n0.742346 0.469700 0.747535 O\n0.736939 0.322970 0.516801 O\n0.918016 0.825896 0.304656 O\n0.984495 0.844930 0.763338 O\n0.941828 0.699952 0.642898 O\n0.969835 0.660059 0.417853 O\n0.727354 0.257654 0.414202 O\n0.924046 0.628489 0.972511 O\n0.812998 0.395080 0.113587 O\n0.748208 0.210238 0.957188 O\n0.838289 0.368540 0.638039 O\n0.704443 0.075954 0.639178 O\n0.690224 0.030165 0.084520 O\n0.877356 0.309474 0.247752 O\n0.862148 0.338721 0.805110 O\n0.758124 0.058172 0.309565 O\n0.984550 0.335400 0.021875 O\n0.965384 0.237401 0.691356 O\n0.860436 0.015505 0.430005 O\n0.984346 0.311947 0.343002 O\n0.907880 0.081984 0.971323 O\n0.962547 0.234008 0.586859 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1600329473508055,
"density_atomic": 0.08281928642413448,
"volume": 2028.5130101174464,
"volume_molar": 7.271423143106289,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1212.13361247,
"energy_per_atom": -7.215081026607142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1106.86961247,
"band_gap": 2.66,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0017105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.685000Z",
"spacegroup": 169
},
{
"id": "mp-740758",
"created_at": "2022-09-04T14:48:01.619959Z",
"structure_string": "H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6924825112159487,
"density_atomic": 0.059699108642817245,
"volume": 2479.0989909998725,
"volume_molar": 10.087488568767032,
"formula_full": "H8 Os16 Pt4 C60 O60",
"formula_reduced": "H2Os4Pt(CO)15",
"formula_anonymous": "AB2C4D15E15",
"energy": -1212.31836716,
"energy_per_atom": -8.191340318648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.09836716,
"band_gap": 1.8919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.469000Z",
"spacegroup": 14
},
{
"id": "mp-653182",
"created_at": "2022-09-04T14:46:22.388477Z",
"structure_string": "K32 U8 S24 O112\n1.0\n9.397147 0.000000 0.000000\n0.000000 13.410752 0.000000\n0.000000 0.000000 23.650840\nK U S O\n32 8 24 112\ndirect\n0.672503 0.288236 0.473958 K\n0.161238 0.493608 0.668079 K\n0.122452 0.684889 0.250000 K\n0.861645 0.061697 0.873507 K\n0.838762 0.506392 0.331921 K\n0.838762 0.506392 0.168079 K\n0.338762 0.993608 0.668079 K\n0.361645 0.438303 0.373507 K\n0.138355 0.938303 0.373507 K\n0.622452 0.815111 0.750000 K\n0.661238 0.006392 0.168079 K\n0.377548 0.184889 0.250000 K\n0.861645 0.061697 0.626493 K\n0.827497 0.788236 0.026042 K\n0.161238 0.493608 0.831921 K\n0.827497 0.788236 0.473958 K\n0.877548 0.315111 0.750000 K\n0.500000 0.000000 0.500000 K\n0.672503 0.288236 0.026042 K\n0.638355 0.561697 0.626493 K\n0.327497 0.711764 0.973958 K\n0.361645 0.438303 0.126493 K\n0.172503 0.211764 0.973958 K\n0.661238 0.006392 0.331921 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.138355 0.938303 0.126493 K\n0.338762 0.993608 0.831921 K\n0.172503 0.211764 0.526042 K\n0.000000 0.500000 0.500000 K\n0.327497 0.711764 0.526042 K\n0.638355 0.561697 0.873507 K\n0.003359 0.231717 0.363003 U\n0.003359 0.231717 0.136997 U\n0.996641 0.768283 0.863003 U\n0.496641 0.731717 0.363003 U\n0.996641 0.768283 0.636997 U\n0.503359 0.268283 0.636997 U\n0.496641 0.731717 0.136997 U\n0.503359 0.268283 0.863003 U\n0.356326 0.426041 0.555826 S\n0.767780 0.768951 0.250000 S\n0.643674 0.573959 0.055826 S\n0.379374 0.178192 0.400620 S\n0.643674 0.573959 0.444174 S\n0.143674 0.926041 0.555826 S\n0.120626 0.678192 0.099380 S\n0.143674 0.926041 0.944174 S\n0.120626 0.678192 0.400620 S\n0.356326 0.426041 0.944174 S\n0.355199 0.907057 0.250000 S\n0.856326 0.073959 0.444174 S\n0.644801 0.092943 0.750000 S\n0.732220 0.268951 0.250000 S\n0.879374 0.321808 0.900620 S\n0.855199 0.592943 0.750000 S\n0.144801 0.407057 0.250000 S\n0.379374 0.178192 0.099380 S\n0.620626 0.821808 0.599380 S\n0.620626 0.821808 0.900620 S\n0.856326 0.073959 0.055826 S\n0.879374 0.321808 0.599380 S\n0.267780 0.731049 0.750000 S\n0.232220 0.231049 0.750000 S\n0.008547 0.110955 0.445525 O\n0.285834 0.452039 0.250000 O\n0.961459 0.875125 0.818836 O\n0.926824 0.322343 0.960425 O\n0.715826 0.585765 0.498791 O\n0.508547 0.389045 0.945525 O\n0.650701 0.470198 0.423589 O\n0.150701 0.029802 0.923589 O\n0.849299 0.970198 0.076411 O\n0.210471 0.857396 0.899776 O\n0.768828 0.770376 0.599960 O\n0.030317 0.482557 0.250000 O\n0.491453 0.610955 0.445525 O\n0.973136 0.260403 0.864783 O\n0.789529 0.142604 0.100224 O\n0.073176 0.677657 0.460425 O\n0.174396 0.710632 0.698274 O\n0.959894 0.337466 0.090987 O\n0.325604 0.210632 0.698274 O\n0.710471 0.642604 0.399776 O\n0.040106 0.662534 0.909013 O\n0.214166 0.952039 0.250000 O\n0.473136 0.239597 0.364783 O\n0.573176 0.822343 0.539575 O\n0.135488 0.575533 0.378727 O\n0.715826 0.585765 0.001209 O\n0.364512 0.075533 0.121273 O\n0.573176 0.822343 0.960425 O\n0.426824 0.177657 0.460425 O\n0.491453 0.610955 0.054475 O\n0.426824 0.177657 0.039575 O\n0.040106 0.662534 0.590987 O\n0.459894 0.162534 0.590987 O\n0.231172 0.229624 0.099960 O\n0.325604 0.210632 0.801726 O\n0.731172 0.270376 0.900040 O\n0.812035 0.663459 0.250000 O\n0.370211 0.839825 0.198702 O\n0.710471 0.642604 0.100224 O\n0.731172 0.270376 0.599960 O\n0.540106 0.837466 0.409013 O\n0.174396 0.710632 0.801726 O\n0.129789 0.339825 0.301298 O\n0.461459 0.624875 0.181164 O\n0.973136 0.260403 0.635217 O\n0.825604 0.289368 0.301726 O\n0.768828 0.770376 0.900040 O\n0.210471 0.857396 0.600224 O\n0.849299 0.970198 0.423589 O\n0.150701 0.029802 0.576411 O\n0.129789 0.339825 0.198702 O\n0.508547 0.389045 0.554475 O\n0.926824 0.322343 0.539575 O\n0.135488 0.575533 0.121273 O\n0.026864 0.739597 0.364783 O\n0.268828 0.729624 0.400040 O\n0.349299 0.529802 0.576411 O\n0.538541 0.375125 0.681164 O\n0.364512 0.075533 0.378727 O\n0.870211 0.660175 0.698702 O\n0.038541 0.124875 0.181164 O\n0.461459 0.624875 0.318836 O\n0.284174 0.414235 0.998791 O\n0.784174 0.085765 0.001209 O\n0.674396 0.789368 0.198274 O\n0.289529 0.357396 0.899776 O\n0.969683 0.517443 0.750000 O\n0.674396 0.789368 0.301726 O\n0.991453 0.889045 0.554475 O\n0.312035 0.836541 0.750000 O\n0.864512 0.424467 0.878727 O\n0.038541 0.124875 0.318836 O\n0.635488 0.924467 0.878727 O\n0.114054 0.160693 0.750000 O\n0.215826 0.914235 0.998791 O\n0.526864 0.760403 0.864783 O\n0.008547 0.110955 0.054475 O\n0.870211 0.660175 0.801298 O\n0.789529 0.142604 0.399776 O\n0.714166 0.547961 0.750000 O\n0.469683 0.982557 0.250000 O\n0.026864 0.739597 0.135217 O\n0.885946 0.839307 0.250000 O\n0.370211 0.839825 0.301298 O\n0.687965 0.163459 0.250000 O\n0.187965 0.336541 0.750000 O\n0.825604 0.289368 0.198274 O\n0.614054 0.339307 0.250000 O\n0.385946 0.660693 0.750000 O\n0.540106 0.837466 0.090987 O\n0.526864 0.760403 0.635217 O\n0.215826 0.914235 0.501209 O\n0.961459 0.875125 0.681164 O\n0.635488 0.924467 0.621273 O\n0.268828 0.729624 0.099960 O\n0.784174 0.085765 0.498791 O\n0.864512 0.424467 0.621273 O\n0.785834 0.047961 0.750000 O\n0.991453 0.889045 0.945525 O\n0.530317 0.017443 0.750000 O\n0.289529 0.357396 0.600224 O\n0.284174 0.414235 0.501209 O\n0.650701 0.470198 0.076411 O\n0.629789 0.160175 0.801298 O\n0.959894 0.337466 0.409013 O\n0.073176 0.677657 0.039575 O\n0.538541 0.375125 0.818836 O\n0.473136 0.239597 0.135217 O\n0.629789 0.160175 0.698702 O\n0.349299 0.529802 0.923589 O\n0.231172 0.229624 0.400040 O\n0.459894 0.162534 0.909013 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"U",
"S",
"O"
],
"chemical_system": "K-O-S-U",
"density": 3.185016362194866,
"density_atomic": 0.05904959806307411,
"volume": 2980.5452665741223,
"volume_molar": 10.198444964125617,
"formula_full": "K32 U8 S24 O112",
"formula_reduced": "K4US3O14",
"formula_anonymous": "AB3C4D14",
"energy": -1213.11371477,
"energy_per_atom": -6.892691561193181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1136.16971477,
"band_gap": 1.8491,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.906000Z",
"spacegroup": 62
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-1076176",
"created_at": "2022-09-04T14:42:47.272119Z",
"structure_string": "La28 Sm4 Fe32 O80\n1.0\n0.004914 0.000751 11.054144\n11.825186 0.000380 0.004892\n-5.914363 15.852896 -5.528642\nLa Sm Fe O\n28 4 32 80\ndirect\n0.303456 0.063873 0.112549 La\n0.305285 0.063528 0.610799 La\n0.304992 0.564087 0.610774 La\n0.805106 0.064555 0.611483 La\n0.805832 0.564451 0.110740 La\n0.805481 0.564197 0.611498 La\n0.193351 0.434876 0.388147 La\n0.191360 0.436825 0.890217 La\n0.192654 0.935191 0.386752 La\n0.192757 0.936619 0.888942 La\n0.693616 0.436320 0.388369 La\n0.693510 0.935458 0.388649 La\n0.691750 0.935831 0.888823 La\n0.055044 0.297453 0.111837 La\n0.055060 0.297572 0.611485 La\n0.054554 0.796922 0.610897 La\n0.556082 0.296455 0.111121 La\n0.555867 0.298354 0.613134 La\n0.552941 0.797854 0.111751 La\n0.555023 0.796885 0.611012 La\n0.444268 0.203126 0.388942 La\n0.445052 0.204424 0.889086 La\n0.442738 0.702193 0.386861 La\n0.442001 0.701698 0.888408 La\n0.942723 0.201807 0.387019 La\n0.940895 0.203446 0.889140 La\n0.943402 0.702023 0.387520 La\n0.942145 0.702029 0.889652 La\n0.301394 0.565903 0.109703 Sm\n0.802575 0.064353 0.109031 Sm\n0.691347 0.435174 0.891054 Sm\n0.054401 0.795556 0.110632 Sm\n0.004952 0.999171 0.001442 Fe\n0.005106 0.999771 0.499534 Fe\n0.005099 0.501014 0.001403 Fe\n0.004856 0.499626 0.499802 Fe\n0.505417 0.000624 0.000703 Fe\n0.504727 0.000017 0.499713 Fe\n0.505312 0.500770 0.000434 Fe\n0.505052 0.500230 0.499851 Fe\n0.255903 0.251860 0.001583 Fe\n0.254714 0.249399 0.499712 Fe\n0.254697 0.750635 0.000922 Fe\n0.254917 0.750009 0.499437 Fe\n0.755387 0.249562 0.000434 Fe\n0.754780 0.249836 0.499763 Fe\n0.756301 0.750514 0.001179 Fe\n0.754543 0.750239 0.499602 Fe\n0.108392 0.100089 0.247903 Fe\n0.113008 0.103804 0.750908 Fe\n0.113971 0.603419 0.248201 Fe\n0.112376 0.601919 0.750387 Fe\n0.614808 0.101771 0.249427 Fe\n0.612820 0.104533 0.750797 Fe\n0.609513 0.602111 0.248159 Fe\n0.612972 0.601644 0.751621 Fe\n0.361963 0.399534 0.248931 Fe\n0.364835 0.397524 0.750830 Fe\n0.359683 0.895243 0.248568 Fe\n0.362378 0.897589 0.750310 Fe\n0.862207 0.395817 0.248881 Fe\n0.860579 0.397692 0.751755 Fe\n0.863183 0.898605 0.247743 Fe\n0.862213 0.897556 0.750681 Fe\n0.114399 0.116059 0.476483 O\n0.113191 0.119332 0.977614 O\n0.114943 0.616814 0.477418 O\n0.114729 0.621318 0.981248 O\n0.615159 0.116998 0.477625 O\n0.614573 0.118731 0.978206 O\n0.614748 0.617672 0.477929 O\n0.614485 0.616732 0.974999 O\n0.141304 0.389034 0.026173 O\n0.137159 0.382519 0.521783 O\n0.136776 0.883620 0.026423 O\n0.137080 0.882789 0.521204 O\n0.636786 0.383314 0.019856 O\n0.637214 0.383302 0.522334 O\n0.640831 0.887535 0.025146 O\n0.637668 0.883765 0.522061 O\n0.364790 0.110233 0.477582 O\n0.365047 0.110472 0.977853 O\n0.365024 0.610657 0.477405 O\n0.363997 0.609527 0.979129 O\n0.865554 0.111103 0.477773 O\n0.863126 0.107011 0.979915 O\n0.865064 0.610959 0.477741 O\n0.860183 0.604228 0.974426 O\n0.387605 0.393452 0.026242 O\n0.387174 0.388064 0.521224 O\n0.386483 0.888472 0.021947 O\n0.387848 0.888622 0.522078 O\n0.886738 0.386570 0.020571 O\n0.887228 0.388738 0.521864 O\n0.891019 0.890130 0.029353 O\n0.886859 0.888700 0.521041 O\n0.094743 0.117786 0.140101 O\n0.091212 0.114832 0.639740 O\n0.100556 0.617545 0.139311 O\n0.090626 0.614247 0.639660 O\n0.602487 0.114478 0.140124 O\n0.591516 0.115481 0.639728 O\n0.597094 0.616626 0.139430 O\n0.590901 0.614035 0.640776 O\n0.450029 0.385372 0.359246 O\n0.461748 0.386165 0.860363 O\n0.449868 0.885043 0.359965 O\n0.452101 0.884486 0.860667 O\n0.951283 0.384350 0.359905 O\n0.955256 0.384939 0.861290 O\n0.949809 0.883540 0.358306 O\n0.953051 0.885050 0.861262 O\n0.345973 0.272486 0.140439 O\n0.342037 0.274732 0.639728 O\n0.343498 0.771630 0.139634 O\n0.340778 0.775242 0.639481 O\n0.841331 0.272130 0.138914 O\n0.838963 0.276020 0.640307 O\n0.856347 0.771765 0.140267 O\n0.840947 0.775288 0.639796 O\n0.198653 0.222216 0.358879 O\n0.204666 0.226941 0.860976 O\n0.201447 0.725972 0.359693 O\n0.201746 0.725052 0.860739 O\n0.701001 0.225782 0.360070 O\n0.702897 0.227868 0.860769 O\n0.697822 0.723932 0.359540 O\n0.704646 0.727427 0.860977 O\n0.421895 0.066981 0.250677 O\n0.419912 0.069365 0.750374 O\n0.413384 0.569570 0.244188 O\n0.418602 0.569221 0.749504 O\n0.912138 0.068870 0.243921 O\n0.919696 0.069357 0.750643 O\n0.921846 0.567211 0.249284 O\n0.918848 0.568108 0.750319 O\n0.169884 0.432216 0.250309 O\n0.171042 0.430728 0.750707 O\n0.163967 0.926126 0.244623 O\n0.169109 0.931239 0.750132 O\n0.669669 0.431928 0.249700 O\n0.668523 0.430751 0.756182 O\n0.671112 0.930088 0.250063 O\n0.669230 0.932142 0.749998 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sm",
"density": 6.056009131870944,
"density_atomic": 0.06948728985298222,
"volume": 2072.321431799515,
"volume_molar": 8.666535668237097,
"formula_full": "La28 Sm4 Fe32 O80",
"formula_reduced": "La7Sm(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1213.84872288,
"energy_per_atom": -8.42950502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.69672288,
"band_gap": 0.8200000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0046588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 1
},
{
"id": "mp-1019894",
"created_at": "2022-09-04T14:45:41.218351Z",
"structure_string": "La16 B40 O84\n1.0\n19.854999 0.000000 0.000000\n0.000000 7.224273 0.000000\n0.000000 6.603012 9.639346\nLa B O\n16 40 84\ndirect\n0.699974 0.464900 0.661325 La\n0.800026 0.464900 0.161325 La\n0.300026 0.535100 0.338675 La\n0.199974 0.535100 0.838675 La\n0.795153 0.926826 0.676616 La\n0.704847 0.926826 0.176616 La\n0.204847 0.073174 0.323384 La\n0.295153 0.073174 0.823384 La\n0.918172 0.475444 0.659641 La\n0.581828 0.475444 0.159641 La\n0.081828 0.524556 0.340359 La\n0.418172 0.524556 0.840359 La\n0.579675 0.001871 0.649929 La\n0.920325 0.001871 0.149929 La\n0.420325 0.998129 0.350071 La\n0.079675 0.998129 0.850071 La\n0.906853 0.035313 0.446473 B\n0.593147 0.035313 0.946473 B\n0.093147 0.964687 0.553527 B\n0.406853 0.964687 0.053527 B\n0.978382 0.084374 0.607180 B\n0.521618 0.084374 0.107180 B\n0.021618 0.915626 0.392820 B\n0.478382 0.915626 0.892820 B\n0.905837 0.524496 0.946009 B\n0.594163 0.524496 0.446009 B\n0.094163 0.475504 0.053991 B\n0.405837 0.475504 0.553991 B\n0.524778 0.598218 0.604372 B\n0.975222 0.598218 0.104372 B\n0.475222 0.401782 0.395628 B\n0.024778 0.401782 0.895628 B\n0.921459 0.932061 0.864850 B\n0.578541 0.932061 0.364850 B\n0.078541 0.067939 0.135150 B\n0.421459 0.067939 0.635150 B\n0.811217 0.998759 0.953134 B\n0.688783 0.998759 0.453134 B\n0.188783 0.001241 0.046866 B\n0.311217 0.001241 0.546866 B\n0.705724 0.409227 0.378408 B\n0.794276 0.409227 0.878408 B\n0.294276 0.590773 0.621592 B\n0.205724 0.590773 0.121592 B\n0.572666 0.432327 0.870927 B\n0.927334 0.432327 0.370927 B\n0.427334 0.567673 0.129073 B\n0.072666 0.567673 0.629073 B\n0.821278 0.480365 0.453025 B\n0.678722 0.480365 0.953025 B\n0.178722 0.519635 0.546975 B\n0.321278 0.519635 0.046975 B\n0.701644 0.937771 0.880068 B\n0.798356 0.937771 0.380068 B\n0.298356 0.062229 0.119932 B\n0.201644 0.062229 0.619932 B\n0.021186 0.677853 0.520005 O\n0.478814 0.677853 0.020005 O\n0.978814 0.322147 0.479995 O\n0.521186 0.322147 0.979995 O\n0.657656 0.385637 0.481384 O\n0.842344 0.385637 0.981384 O\n0.342344 0.614363 0.518616 O\n0.157656 0.614363 0.018616 O\n0.617800 0.272268 0.871292 O\n0.882200 0.272268 0.371292 O\n0.382200 0.727732 0.128708 O\n0.117800 0.727732 0.628708 O\n0.844507 0.889172 0.481459 O\n0.655493 0.889172 0.981459 O\n0.155493 0.110828 0.518541 O\n0.344507 0.110828 0.018541 O\n0.886634 0.760516 0.860660 O\n0.613366 0.760516 0.360660 O\n0.113366 0.239484 0.139340 O\n0.386634 0.239484 0.639340 O\n0.677708 0.848144 0.600925 O\n0.822292 0.848144 0.100925 O\n0.322292 0.151856 0.399075 O\n0.177708 0.151856 0.899075 O\n0.541484 0.596568 0.732947 O\n0.958516 0.596568 0.232947 O\n0.458516 0.403432 0.267053 O\n0.041484 0.403432 0.767053 O\n0.570850 0.456370 0.586374 O\n0.929150 0.456370 0.086374 O\n0.429150 0.543630 0.413626 O\n0.070850 0.543630 0.913626 O\n0.812078 0.335854 0.591721 O\n0.687922 0.335854 0.091721 O\n0.187922 0.664146 0.408279 O\n0.312078 0.664146 0.908279 O\n0.929983 0.953736 0.586166 O\n0.570017 0.953736 0.086166 O\n0.070017 0.046264 0.413834 O\n0.429983 0.046264 0.913834 O\n0.686925 0.061830 0.743483 O\n0.813075 0.061830 0.243483 O\n0.313075 0.938170 0.256517 O\n0.186925 0.938170 0.756517 O\n0.817662 0.543530 0.736809 O\n0.682338 0.543530 0.236809 O\n0.182338 0.456470 0.263191 O\n0.317662 0.456470 0.763191 O\n0.952088 0.001864 0.361731 O\n0.547912 0.001864 0.861731 O\n0.047912 0.998136 0.638269 O\n0.452088 0.998136 0.138269 O\n0.733806 0.188732 0.419486 O\n0.766194 0.188732 0.919486 O\n0.266194 0.811268 0.580514 O\n0.233806 0.811268 0.080514 O\n0.039646 0.907853 0.268460 O\n0.460354 0.907853 0.768460 O\n0.960354 0.092147 0.731540 O\n0.539646 0.092147 0.231540 O\n0.872614 0.083020 0.870793 O\n0.627386 0.083020 0.370793 O\n0.127386 0.916980 0.129207 O\n0.372614 0.916980 0.629207 O\n0.615339 0.581001 0.899525 O\n0.884661 0.581001 0.399525 O\n0.384661 0.418999 0.100475 O\n0.115339 0.418999 0.600475 O\n0.969398 0.837318 0.982244 O\n0.530602 0.837318 0.482244 O\n0.030602 0.162682 0.017756 O\n0.469398 0.162682 0.517756 O\n0.767522 0.855407 0.918666 O\n0.732478 0.855407 0.418666 O\n0.232478 0.144593 0.081334 O\n0.267522 0.144593 0.581334 O\n0.731377 0.547332 0.861091 O\n0.768623 0.547332 0.361091 O\n0.268623 0.452668 0.138909 O\n0.231377 0.452668 0.638909 O\n0.952452 0.460048 0.876803 O\n0.547548 0.460048 0.376803 O\n0.047548 0.539952 0.123197 O\n0.452452 0.539952 0.623197 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.802590620602333,
"density_atomic": 0.10125499289131672,
"volume": 1382.6478675503015,
"volume_molar": 5.947500057072681,
"formula_full": "La16 B40 O84",
"formula_reduced": "La4B10O21",
"formula_anonymous": "A4B10C21",
"energy": -1213.90013506,
"energy_per_atom": -8.670715250428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.19213506,
"band_gap": 4.139400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.265000Z",
"spacegroup": 14
},
{
"id": "mp-1200724",
"created_at": "2022-09-04T14:43:11.096113Z",
"structure_string": "Mg8 P8 H112 C4 Cl8 O80\n1.0\n7.878637 0.000000 0.000000\n0.000000 20.715225 0.000000\n-1.682190 0.000000 12.687713\nMg P H C Cl O\n8 8 112 4 8 80\ndirect\n0.425955 0.750000 0.054684 Mg\n0.574045 0.250000 0.945316 Mg\n0.933102 0.750000 0.038841 Mg\n0.066898 0.250000 0.961159 Mg\n0.700063 0.954524 0.209567 Mg\n0.299937 0.454524 0.790433 Mg\n0.299937 0.045476 0.790433 Mg\n0.700063 0.545476 0.209567 Mg\n0.633651 0.826365 0.889085 P\n0.366349 0.326365 0.110915 P\n0.366349 0.173635 0.110915 P\n0.633651 0.673635 0.889085 P\n0.202782 0.826313 0.217204 P\n0.797218 0.326313 0.782796 P\n0.797218 0.173687 0.782796 P\n0.202782 0.673687 0.217204 P\n0.726484 0.788553 0.176619 H\n0.273516 0.288553 0.823381 H\n0.273516 0.211447 0.823381 H\n0.726484 0.711447 0.176619 H\n0.157433 0.788444 0.910253 H\n0.842567 0.288444 0.089747 H\n0.842567 0.211556 0.089747 H\n0.157433 0.711556 0.910253 H\n0.547902 0.842566 0.223920 H\n0.452098 0.342566 0.776080 H\n0.452098 0.157434 0.776080 H\n0.547902 0.657434 0.223920 H\n0.697203 0.846068 0.324191 H\n0.302797 0.346068 0.675809 H\n0.302797 0.153932 0.675809 H\n0.697203 0.653932 0.324191 H\n0.404593 0.938378 0.305649 H\n0.595407 0.438378 0.694351 H\n0.595407 0.061622 0.694351 H\n0.404593 0.561622 0.305649 H\n0.479574 0.006485 0.343553 H\n0.520426 0.506485 0.656447 H\n0.520426 0.993515 0.656447 H\n0.479574 0.493515 0.343553 H\n0.583245 0.077372 0.186428 H\n0.416755 0.577372 0.813572 H\n0.416755 0.922628 0.813572 H\n0.583245 0.422628 0.186428 H\n0.784394 0.081677 0.179786 H\n0.215606 0.581677 0.820214 H\n0.215606 0.918323 0.820214 H\n0.784394 0.418323 0.179786 H\n0.939387 0.895455 0.110387 H\n0.060613 0.395455 0.889613 H\n0.060613 0.104545 0.889613 H\n0.939387 0.604545 0.110387 H\n0.850288 0.952762 0.036736 H\n0.149712 0.452762 0.963264 H\n0.149712 0.047238 0.963264 H\n0.850288 0.547238 0.036736 H\n0.493601 0.897878 0.044274 H\n0.506399 0.397878 0.955726 H\n0.506399 0.102122 0.955726 H\n0.493601 0.602122 0.044274 H\n0.400313 0.962215 0.077208 H\n0.599687 0.462215 0.922792 H\n0.599687 0.037785 0.922792 H\n0.400313 0.537785 0.077208 H\n0.890700 0.950736 0.403453 H\n0.109300 0.450736 0.596547 H\n0.109300 0.049264 0.596547 H\n0.890700 0.549264 0.403453 H\n0.010265 0.929740 0.315831 H\n0.989735 0.429740 0.684169 H\n0.989735 0.070260 0.684169 H\n0.010265 0.570260 0.315831 H\n0.591829 0.888890 0.676047 H\n0.408171 0.388890 0.323953 H\n0.408171 0.111110 0.323953 H\n0.591829 0.611110 0.676047 H\n0.459664 0.898879 0.566574 H\n0.540336 0.398879 0.433426 H\n0.540336 0.101121 0.433426 H\n0.459664 0.601121 0.566574 H\n0.971370 0.850892 0.862640 H\n0.028630 0.350892 0.137360 H\n0.028630 0.149108 0.137360 H\n0.971370 0.649108 0.862640 H\n0.054878 0.841569 0.755781 H\n0.945122 0.341569 0.244219 H\n0.945122 0.158431 0.244219 H\n0.054878 0.658431 0.755781 H\n0.881256 0.006263 0.886909 H\n0.118744 0.506263 0.113091 H\n0.118744 0.993737 0.113091 H\n0.881256 0.493737 0.886909 H\n0.736534 0.950342 0.870208 H\n0.263466 0.450342 0.129792 H\n0.263466 0.049658 0.129792 H\n0.736534 0.549658 0.870208 H\n0.738645 0.948233 0.556077 H\n0.261355 0.448233 0.443923 H\n0.261355 0.051767 0.443923 H\n0.738645 0.551767 0.556077 H\n0.931643 0.967951 0.588051 H\n0.068357 0.467951 0.411949 H\n0.068357 0.032049 0.411949 H\n0.931643 0.532049 0.588051 H\n0.637747 0.796390 0.455733 H\n0.362253 0.296390 0.544267 H\n0.362253 0.203610 0.544267 H\n0.637747 0.703610 0.455733 H\n0.693800 0.858487 0.513466 H\n0.306200 0.358487 0.486534 H\n0.306200 0.141513 0.486534 H\n0.693800 0.641513 0.513466 H\n0.224481 0.944398 0.497796 H\n0.775519 0.444398 0.502204 H\n0.775519 0.055602 0.502204 H\n0.224481 0.555602 0.497796 H\n0.248949 0.885171 0.426011 H\n0.751051 0.385171 0.573989 H\n0.751051 0.114829 0.573989 H\n0.248949 0.614829 0.426011 H\n0.128892 0.849222 0.579580 H\n0.871108 0.349222 0.420420 H\n0.871108 0.150778 0.420420 H\n0.128892 0.650778 0.579580 H\n0.949671 0.815491 0.568854 H\n0.050329 0.315491 0.431146 H\n0.050329 0.184509 0.431146 H\n0.949671 0.684509 0.568854 H\n0.595154 0.750000 0.809812 C\n0.404846 0.250000 0.190188 C\n0.191866 0.750000 0.296295 C\n0.808134 0.250000 0.703705 C\n0.384163 0.750000 0.739311 Cl\n0.615837 0.250000 0.260689 Cl\n0.746736 0.750000 0.716346 Cl\n0.253264 0.250000 0.283654 Cl\n0.373045 0.750000 0.402046 Cl\n0.626955 0.250000 0.597954 Cl\n0.005777 0.750000 0.360019 Cl\n0.994223 0.250000 0.639981 Cl\n0.714650 0.750000 0.128939 O\n0.285350 0.250000 0.871061 O\n0.169675 0.750000 0.959386 O\n0.830325 0.250000 0.040614 O\n0.672652 0.854238 0.247050 O\n0.327348 0.354238 0.752950 O\n0.327348 0.145762 0.752950 O\n0.672652 0.645762 0.247050 O\n0.512360 0.963395 0.321077 O\n0.487640 0.463395 0.678923 O\n0.487640 0.036605 0.678923 O\n0.512360 0.536605 0.321077 O\n0.692251 0.052088 0.196512 O\n0.307749 0.552088 0.803488 O\n0.307749 0.947912 0.803488 O\n0.692251 0.447912 0.196512 O\n0.893773 0.940611 0.111067 O\n0.106227 0.440611 0.888933 O\n0.106227 0.059389 0.888933 O\n0.893773 0.559389 0.111067 O\n0.511690 0.939198 0.083000 O\n0.488310 0.439198 0.917000 O\n0.488310 0.060802 0.917000 O\n0.511690 0.560802 0.083000 O\n0.913008 0.957567 0.329600 O\n0.086992 0.457567 0.670400 O\n0.086992 0.042433 0.670400 O\n0.913008 0.542433 0.329600 O\n0.502735 0.825120 0.968136 O\n0.497265 0.325120 0.031864 O\n0.497265 0.174880 0.031864 O\n0.502735 0.674880 0.968136 O\n0.820590 0.821987 0.940947 O\n0.179410 0.321987 0.059053 O\n0.179410 0.178013 0.059053 O\n0.820590 0.678013 0.940947 O\n0.607847 0.884025 0.813004 O\n0.392153 0.384025 0.186996 O\n0.392153 0.115975 0.186996 O\n0.607847 0.615975 0.813004 O\n0.368220 0.818159 0.166595 O\n0.631780 0.318159 0.833405 O\n0.631780 0.181841 0.833405 O\n0.368220 0.681841 0.166595 O\n0.208607 0.884368 0.291835 O\n0.791393 0.384368 0.708165 O\n0.791393 0.115632 0.708165 O\n0.208607 0.615632 0.291835 O\n0.040782 0.823614 0.137016 O\n0.959218 0.323614 0.862984 O\n0.959218 0.176386 0.862984 O\n0.040782 0.676386 0.137016 O\n0.581009 0.904993 0.601630 O\n0.418991 0.404993 0.398370 O\n0.418991 0.095007 0.398370 O\n0.581009 0.595007 0.601630 O\n0.081119 0.853158 0.831874 O\n0.918881 0.353158 0.168126 O\n0.918881 0.146842 0.168126 O\n0.081119 0.646842 0.831874 O\n0.782755 0.987245 0.915424 O\n0.217245 0.487245 0.084576 O\n0.217245 0.012755 0.084576 O\n0.782755 0.512755 0.915424 O\n0.837700 0.969994 0.529748 O\n0.162300 0.469994 0.470252 O\n0.162300 0.030006 0.470252 O\n0.837700 0.530006 0.529748 O\n0.732358 0.827114 0.462681 O\n0.267642 0.327114 0.537319 O\n0.267642 0.172886 0.537319 O\n0.732358 0.672886 0.462681 O\n0.262276 0.898742 0.501822 O\n0.737724 0.398742 0.498178 O\n0.737724 0.101258 0.498178 O\n0.262276 0.601258 0.501822 O\n0.041929 0.831551 0.620793 O\n0.958071 0.331551 0.379207 O\n0.958071 0.168449 0.379207 O\n0.041929 0.668449 0.620793 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Mg",
"P",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mg-O-P",
"density": 1.7375265139671943,
"density_atomic": 0.10624257510155591,
"volume": 2070.7329410050993,
"volume_molar": 5.6682932941370385,
"formula_full": "Mg8 P8 H112 C4 Cl8 O80",
"formula_reduced": "Mg2P2H28C(ClO10)2",
"formula_anonymous": "AB2C2D2E20F28",
"energy": -1215.2840385000002,
"energy_per_atom": -5.524018356818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.4120385,
"band_gap": 3.8884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3301782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.742000Z",
"spacegroup": 11
},
{
"id": "mp-1203946",
"created_at": "2022-09-04T14:48:06.325850Z",
"structure_string": "Zn16 P16 H80 O96\n1.0\n-0.000000 0.000000 8.418831\n9.297867 0.000000 -0.000000\n0.000000 26.016014 0.000000\nZn P H O\n16 16 80 96\ndirect\n0.361123 0.033552 0.543503 Zn\n0.138877 0.533552 0.956497 Zn\n0.638877 0.966448 0.043503 Zn\n0.861123 0.466448 0.456497 Zn\n0.638877 0.966448 0.456497 Zn\n0.861123 0.466448 0.043503 Zn\n0.361123 0.033552 0.956497 Zn\n0.138877 0.533552 0.543503 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.949222 0.495691 0.250000 Zn\n0.550778 0.995691 0.250000 Zn\n0.050778 0.504309 0.750000 Zn\n0.449222 0.004309 0.750000 Zn\n0.199795 0.274793 0.462675 P\n0.300205 0.774793 0.037325 P\n0.800205 0.725207 0.962675 P\n0.699795 0.225207 0.537325 P\n0.800205 0.725207 0.537325 P\n0.699795 0.225207 0.962675 P\n0.199795 0.274793 0.037325 P\n0.300205 0.774793 0.462675 P\n0.943686 0.183645 0.393894 P\n0.556314 0.683645 0.106106 P\n0.056314 0.816355 0.893894 P\n0.443686 0.316355 0.606106 P\n0.056314 0.816355 0.606106 P\n0.443686 0.316355 0.893894 P\n0.943686 0.183645 0.106106 P\n0.556314 0.683645 0.393894 P\n0.522895 0.800081 0.573416 H\n0.977105 0.300081 0.926584 H\n0.477105 0.199919 0.073416 H\n0.022895 0.699919 0.426584 H\n0.477105 0.199919 0.426584 H\n0.022895 0.699919 0.073416 H\n0.522895 0.800081 0.926584 H\n0.977105 0.300081 0.573416 H\n0.355851 0.803163 0.599143 H\n0.144149 0.303163 0.900857 H\n0.644149 0.196837 0.099143 H\n0.855851 0.696837 0.400857 H\n0.644149 0.196837 0.400857 H\n0.855851 0.696837 0.099143 H\n0.355851 0.803163 0.900857 H\n0.144149 0.303163 0.599143 H\n0.920403 0.779533 0.220588 H\n0.579597 0.279533 0.279412 H\n0.079597 0.220467 0.720588 H\n0.420403 0.720467 0.779412 H\n0.079597 0.220467 0.779412 H\n0.420403 0.720467 0.720588 H\n0.920403 0.779533 0.279412 H\n0.579597 0.279533 0.220588 H\n0.003362 0.223009 0.280600 H\n0.496638 0.723009 0.219400 H\n0.996638 0.776991 0.780600 H\n0.503362 0.276991 0.719400 H\n0.996638 0.776991 0.719400 H\n0.503362 0.276991 0.780600 H\n0.003362 0.223009 0.219400 H\n0.496638 0.723009 0.280600 H\n0.693750 0.526550 0.317936 H\n0.806250 0.026550 0.182064 H\n0.306250 0.473450 0.817936 H\n0.193750 0.973450 0.682064 H\n0.306250 0.473450 0.682064 H\n0.193750 0.973450 0.817936 H\n0.693750 0.526550 0.182064 H\n0.806250 0.026550 0.317936 H\n0.807674 0.405575 0.340276 H\n0.692326 0.905575 0.159724 H\n0.192326 0.594425 0.840276 H\n0.307674 0.094425 0.659724 H\n0.192326 0.594425 0.659724 H\n0.307674 0.094425 0.840276 H\n0.807674 0.405575 0.159724 H\n0.692326 0.905575 0.340276 H\n0.051678 0.556309 0.345298 H\n0.448322 0.056309 0.154702 H\n0.948322 0.443691 0.845298 H\n0.551678 0.943691 0.654702 H\n0.948322 0.443691 0.654702 H\n0.551678 0.943691 0.845298 H\n0.051678 0.556309 0.154702 H\n0.448322 0.056309 0.345298 H\n0.204324 0.486490 0.317895 H\n0.295676 0.986490 0.182105 H\n0.795676 0.513510 0.817895 H\n0.704324 0.013510 0.682105 H\n0.795676 0.513510 0.682105 H\n0.704324 0.013510 0.817895 H\n0.204324 0.486490 0.182105 H\n0.295676 0.986490 0.317895 H\n0.408084 0.408592 0.356418 H\n0.091916 0.908592 0.143582 H\n0.591916 0.591408 0.856418 H\n0.908084 0.091408 0.643582 H\n0.591916 0.591408 0.643582 H\n0.908084 0.091408 0.856418 H\n0.408084 0.408592 0.143582 H\n0.091916 0.908592 0.356418 H\n0.331641 0.273145 0.329967 H\n0.168359 0.773145 0.170033 H\n0.668359 0.726855 0.829967 H\n0.831641 0.226855 0.670033 H\n0.668359 0.726855 0.670033 H\n0.831641 0.226855 0.829967 H\n0.331641 0.273145 0.170033 H\n0.168359 0.773145 0.329967 H\n0.948335 0.130082 0.339365 O\n0.551665 0.630082 0.160635 O\n0.051665 0.869918 0.839365 O\n0.448335 0.369918 0.660635 O\n0.051665 0.869918 0.660635 O\n0.448335 0.369918 0.839365 O\n0.948335 0.130082 0.160635 O\n0.551665 0.630082 0.339365 O\n0.192752 0.139070 0.496875 O\n0.307248 0.639070 0.003125 O\n0.807248 0.860930 0.996875 O\n0.692752 0.360930 0.503125 O\n0.807248 0.860930 0.503125 O\n0.692752 0.360930 0.996875 O\n0.192752 0.139070 0.003125 O\n0.307248 0.639070 0.496875 O\n0.368857 0.324713 0.452836 O\n0.131143 0.824713 0.047164 O\n0.631143 0.675287 0.952836 O\n0.868857 0.175287 0.547164 O\n0.631143 0.675287 0.547164 O\n0.868857 0.175287 0.952836 O\n0.368857 0.324713 0.047164 O\n0.131143 0.824713 0.452836 O\n0.089496 0.395620 0.481916 O\n0.410504 0.895620 0.018084 O\n0.910504 0.604380 0.981916 O\n0.589496 0.104380 0.518084 O\n0.910504 0.604380 0.518084 O\n0.589496 0.104380 0.981916 O\n0.089496 0.395620 0.018084 O\n0.410504 0.895620 0.481916 O\n0.841700 0.322120 0.398766 O\n0.658300 0.822120 0.101234 O\n0.158300 0.677880 0.898766 O\n0.341700 0.177880 0.601234 O\n0.158300 0.677880 0.601234 O\n0.341700 0.177880 0.898766 O\n0.841700 0.322120 0.101234 O\n0.658300 0.822120 0.398766 O\n0.889655 0.072532 0.434457 O\n0.610345 0.572532 0.065543 O\n0.110345 0.927468 0.934457 O\n0.389655 0.427468 0.565543 O\n0.110345 0.927468 0.565543 O\n0.389655 0.427468 0.934457 O\n0.889655 0.072532 0.065543 O\n0.610345 0.572532 0.434457 O\n0.127399 0.226882 0.407484 O\n0.372601 0.726882 0.092516 O\n0.872601 0.773118 0.907484 O\n0.627399 0.273118 0.592516 O\n0.872601 0.773118 0.592516 O\n0.627399 0.273118 0.907484 O\n0.127399 0.226882 0.092516 O\n0.372601 0.726882 0.407484 O\n0.448142 0.866208 0.592938 O\n0.051858 0.366208 0.907062 O\n0.551858 0.133792 0.092938 O\n0.948142 0.633792 0.407062 O\n0.551858 0.133792 0.407062 O\n0.948142 0.633792 0.092938 O\n0.448142 0.866208 0.907062 O\n0.051858 0.366208 0.592938 O\n0.890615 0.719718 0.250000 O\n0.609385 0.219718 0.250000 O\n0.109385 0.280282 0.750000 O\n0.390615 0.780282 0.750000 O\n0.034399 0.280315 0.250000 O\n0.465601 0.780315 0.250000 O\n0.965601 0.719685 0.750000 O\n0.534399 0.219685 0.750000 O\n0.778141 0.455651 0.307973 O\n0.721859 0.955651 0.192027 O\n0.221859 0.544349 0.807973 O\n0.278141 0.044349 0.692027 O\n0.221859 0.544349 0.692027 O\n0.278141 0.044349 0.807973 O\n0.778141 0.455651 0.192027 O\n0.721859 0.955651 0.307973 O\n0.112784 0.554567 0.313013 O\n0.387216 0.054567 0.186987 O\n0.887216 0.445433 0.813013 O\n0.612784 0.945433 0.686987 O\n0.887216 0.445433 0.686987 O\n0.612784 0.945433 0.813013 O\n0.112784 0.554567 0.186987 O\n0.387216 0.054567 0.313013 O\n0.361162 0.374252 0.324500 O\n0.138838 0.874252 0.175500 O\n0.638838 0.625748 0.824500 O\n0.861162 0.125748 0.675500 O\n0.638838 0.625748 0.675500 O\n0.861162 0.125748 0.824500 O\n0.361162 0.374252 0.175500 O\n0.138838 0.874252 0.324500 O\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.5756203362895658,
"density_atomic": 0.1021380250852567,
"volume": 2036.4599748857308,
"volume_molar": 5.89608106772497,
"formula_full": "Zn16 P16 H80 O96",
"formula_reduced": "ZnPH5O6",
"formula_anonymous": "ABC5D6",
"energy": -1215.28431797,
"energy_per_atom": -5.842713067163462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1149.33231797,
"band_gap": 4.1684,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.800000Z",
"spacegroup": 62
},
{
"id": "mp-680343",
"created_at": "2022-09-04T14:40:17.327742Z",
"structure_string": "Ta84 Te52\n1.0\n19.571244 -0.000147 0.000936\n-9.785750 16.948983 0.004163\n0.000507 0.002832 10.700234\nTa Te\n84 52\ndirect\n0.287234 0.428243 0.677389 Ta\n0.714550 0.285322 0.718096 Ta\n0.500008 0.000049 0.396825 Ta\n0.712675 0.571662 0.677262 Ta\n0.425231 0.574499 0.552565 Ta\n0.731594 0.731648 0.599455 Ta\n0.852181 0.852209 0.801983 Ta\n0.666625 0.333296 0.491502 Ta\n0.145635 0.854464 0.759515 Ta\n0.291128 0.145606 0.759498 Ta\n0.287302 0.858981 0.677323 Ta\n0.330270 0.917162 0.421424 Ta\n0.854420 0.708827 0.759504 Ta\n0.586880 0.917161 0.421442 Ta\n0.428233 0.140990 0.677338 Ta\n0.500539 0.250296 0.466912 Ta\n0.250351 0.749694 0.466905 Ta\n0.163541 0.836564 0.493739 Ta\n0.330184 0.413122 0.421475 Ta\n0.586814 0.669766 0.421474 Ta\n0.141012 0.428244 0.677363 Ta\n0.850719 0.425255 0.552590 Ta\n0.326891 0.163492 0.493682 Ta\n0.000108 0.499976 0.396823 Ta\n0.574624 0.149307 0.552624 Ta\n0.427934 0.000025 0.637412 Ta\n0.082971 0.413138 0.421420 Ta\n0.836603 0.163501 0.493666 Ta\n0.499340 0.749680 0.466982 Ta\n0.147850 0.000063 0.801942 Ta\n0.731663 0.000080 0.599528 Ta\n0.285367 0.570724 0.718068 Ta\n0.285371 0.714517 0.718066 Ta\n0.000056 0.852226 0.801993 Ta\n0.854486 0.145607 0.759508 Ta\n0.083094 0.166176 0.568543 Ta\n0.916993 0.083119 0.568610 Ta\n0.082989 0.669796 0.421395 Ta\n0.712734 0.140993 0.677358 Ta\n0.413129 0.082938 0.421456 Ta\n0.145591 0.291143 0.759511 Ta\n0.749677 0.499363 0.467017 Ta\n0.000096 0.000144 0.677336 Ta\n0.708806 0.854433 0.759506 Ta\n0.572061 0.000025 0.637400 Ta\n0.000082 0.268372 0.599629 Ta\n0.413061 0.330239 0.421513 Ta\n0.571967 0.572009 0.637361 Ta\n0.083113 0.916992 0.568720 Ta\n0.149268 0.574523 0.552580 Ta\n0.000063 0.427906 0.637442 Ta\n0.428206 0.287243 0.677379 Ta\n0.268250 0.268309 0.599668 Ta\n0.425355 0.850758 0.552563 Ta\n0.163478 0.326919 0.493666 Ta\n0.852227 0.000069 0.801950 Ta\n0.250298 0.500572 0.466852 Ta\n0.917196 0.586893 0.421454 Ta\n0.268390 0.000052 0.599550 Ta\n0.574512 0.425228 0.552588 Ta\n0.499866 0.499939 0.396841 Ta\n0.000064 0.572042 0.637360 Ta\n0.833877 0.916986 0.568752 Ta\n0.669806 0.082947 0.421442 Ta\n0.859042 0.287264 0.677377 Ta\n0.916968 0.833904 0.568792 Ta\n0.571651 0.858966 0.677263 Ta\n0.836523 0.673035 0.493809 Ta\n0.000105 0.731634 0.599443 Ta\n0.917198 0.330260 0.421458 Ta\n0.000052 0.147846 0.801908 Ta\n0.147820 0.147851 0.801889 Ta\n0.429113 0.714495 0.718041 Ta\n0.570731 0.285338 0.718084 Ta\n0.333311 0.666621 0.491577 Ta\n0.166155 0.083120 0.568580 Ta\n0.858995 0.571670 0.677242 Ta\n0.571625 0.712683 0.677261 Ta\n0.669714 0.586876 0.421499 Ta\n0.427850 0.427893 0.637453 Ta\n0.749729 0.250306 0.466888 Ta\n0.673009 0.836536 0.493812 Ta\n0.714518 0.429103 0.718067 Ta\n0.141051 0.712696 0.677294 Ta\n0.999961 0.328204 0.840506 Te\n0.205393 0.602771 0.307197 Te\n0.220351 0.440698 0.908617 Te\n0.671809 0.999914 0.840468 Te\n0.801587 0.603101 0.254843 Te\n0.396975 0.198500 0.254788 Te\n0.111339 0.888586 0.000743 Te\n0.999950 0.671886 0.840460 Te\n0.557676 0.442440 0.809817 Te\n0.198491 0.397005 0.254773 Te\n0.328129 0.999914 0.840476 Te\n0.801422 0.801417 0.369623 Te\n0.999970 0.801400 0.369631 Te\n0.440706 0.220334 0.908600 Te\n0.999992 0.198632 0.369618 Te\n0.794711 0.397425 0.307188 Te\n0.220323 0.779591 0.908613 Te\n0.397328 0.794641 0.307208 Te\n0.000053 0.400790 0.196698 Te\n0.400729 0.400773 0.196827 Te\n0.400736 0.000016 0.196743 Te\n0.801575 0.198523 0.254780 Te\n0.328279 0.328265 0.840450 Te\n0.671903 0.671887 0.840390 Te\n0.666645 0.333315 0.939080 Te\n0.603054 0.801585 0.254845 Te\n0.333319 0.666636 0.939001 Te\n0.888596 0.777213 0.000737 Te\n0.599308 0.599351 0.196877 Te\n0.198515 0.801571 0.254800 Te\n0.559252 0.779576 0.908577 Te\n0.442428 0.557691 0.809830 Te\n0.397374 0.602765 0.307193 Te\n0.999930 0.999897 0.422289 Te\n0.801374 0.999947 0.369634 Te\n0.602671 0.205318 0.307181 Te\n0.999955 0.999917 0.933926 Te\n0.779596 0.559249 0.908564 Te\n0.779602 0.220309 0.908615 Te\n0.000082 0.599355 0.196751 Te\n0.602723 0.397452 0.307166 Te\n0.884702 0.442394 0.809840 Te\n0.599314 0.000041 0.196748 Te\n0.222666 0.111305 0.000739 Te\n0.777235 0.888588 0.000706 Te\n0.557643 0.115281 0.809873 Te\n0.115328 0.557686 0.809889 Te\n0.198590 0.999968 0.369624 Te\n0.888607 0.111314 0.000768 Te\n0.442343 0.884655 0.809867 Te\n0.111319 0.222652 0.000741 Te\n0.198640 0.198632 0.369608 Te\n",
"nsites": 136,
"nelements": 2,
"elements": [
"Ta",
"Te"
],
"chemical_system": "Ta-Te",
"density": 10.21516337161439,
"density_atomic": 0.03831646837395558,
"volume": 3549.3876594441504,
"volume_molar": 15.716847130132074,
"formula_full": "Ta84 Te52",
"formula_reduced": "Ta21Te13",
"formula_anonymous": "A13B21",
"energy": -1215.73681098,
"energy_per_atom": -8.939241257205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.79281098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.117000Z",
"spacegroup": 183
},
{
"id": "mp-1247610",
"created_at": "2022-09-04T14:43:53.187992Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O92\n1.0\n10.897786 -0.007180 -0.027969\n-0.009858 15.404631 -0.010354\n-0.027483 -0.007361 10.797732\nSr Ca Ti Mn O\n4 28 4 28 92\ndirect\n0.013298 0.119373 0.505692 Sr\n0.496531 0.381895 0.996524 Sr\n0.239684 0.385113 0.253122 Sr\n0.247486 0.118061 0.264612 Sr\n0.010923 0.117758 0.992042 Ca\n0.020350 0.625626 0.497065 Ca\n0.020619 0.626185 0.994621 Ca\n0.526534 0.129242 0.506388 Ca\n0.536337 0.121577 0.972376 Ca\n0.524680 0.625106 0.497818 Ca\n0.521605 0.625129 0.994726 Ca\n0.479231 0.384521 0.511051 Ca\n0.486481 0.867679 0.996058 Ca\n0.481519 0.864794 0.515486 Ca\n0.967875 0.386064 0.998968 Ca\n0.975637 0.381049 0.506883 Ca\n0.974050 0.870981 0.003589 Ca\n0.973039 0.871880 0.507194 Ca\n0.223788 0.380820 0.727440 Ca\n0.227600 0.868691 0.246661 Ca\n0.226714 0.869589 0.743825 Ca\n0.735973 0.387345 0.246975 Ca\n0.728684 0.380453 0.747553 Ca\n0.734345 0.865652 0.247243 Ca\n0.728595 0.871848 0.745452 Ca\n0.273209 0.115556 0.733921 Ca\n0.273749 0.626726 0.255957 Ca\n0.272116 0.625019 0.754888 Ca\n0.771549 0.116944 0.249695 Ca\n0.774156 0.123446 0.756815 Ca\n0.770949 0.625046 0.254576 Ca\n0.770742 0.625845 0.754237 Ca\n0.995933 0.991711 0.249885 Ti\n0.250888 0.993115 0.993500 Ti\n0.256302 0.245603 0.959340 Ti\n0.984014 0.251743 0.268215 Ti\n0.995295 0.996005 0.752921 Mn\n0.000765 0.503337 0.249002 Mn\n0.000200 0.501708 0.749834 Mn\n0.509187 0.984167 0.240525 Mn\n0.502275 0.997970 0.747944 Mn\n0.501435 0.506165 0.251340 Mn\n0.499926 0.502966 0.748714 Mn\n0.242382 0.991629 0.507427 Mn\n0.249345 0.503999 0.001503 Mn\n0.250221 0.504245 0.501275 Mn\n0.750475 0.997195 0.995640 Mn\n0.744785 0.999512 0.501350 Mn\n0.750168 0.504524 0.000744 Mn\n0.750632 0.501454 0.500893 Mn\n0.251731 0.250944 0.498895 Mn\n0.250020 0.747991 0.001560 Mn\n0.250498 0.748939 0.500187 Mn\n0.752253 0.249622 0.998966 Mn\n0.747633 0.250585 0.506636 Mn\n0.749825 0.749306 0.000050 Mn\n0.750410 0.748830 0.500246 Mn\n0.994657 0.251948 0.745584 Mn\n0.000380 0.746952 0.250032 Mn\n0.000207 0.749191 0.750346 Mn\n0.522138 0.258283 0.265639 Mn\n0.505080 0.250079 0.742876 Mn\n0.499821 0.748451 0.252081 Mn\n0.500396 0.748014 0.751400 Mn\n0.098716 0.268555 0.602055 O\n0.105750 0.771933 0.104570 O\n0.105845 0.772139 0.603163 O\n0.592592 0.251753 0.107113 O\n0.598013 0.267953 0.594216 O\n0.607280 0.772966 0.108704 O\n0.607994 0.766582 0.606863 O\n0.399548 0.221275 0.371886 O\n0.406269 0.231428 0.890361 O\n0.396037 0.726404 0.397222 O\n0.396769 0.730409 0.897946 O\n0.889779 0.234102 0.400992 O\n0.900143 0.234947 0.903119 O\n0.896700 0.729787 0.395574 O\n0.895674 0.730105 0.896013 O\n0.143347 0.242788 0.349346 O\n0.144574 0.230261 0.840286 O\n0.146887 0.730673 0.351371 O\n0.147202 0.730435 0.852882 O\n0.654258 0.219505 0.357184 O\n0.649151 0.229593 0.851413 O\n0.646890 0.728534 0.354013 O\n0.644702 0.728956 0.856089 O\n0.351576 0.264255 0.646136 O\n0.357478 0.772993 0.145578 O\n0.355314 0.769436 0.646086 O\n0.860127 0.271896 0.142343 O\n0.849526 0.273613 0.649621 O\n0.856991 0.769576 0.144308 O\n0.856514 0.771257 0.644897 O\n0.361583 0.490311 0.141981 O\n0.355318 0.484427 0.644984 O\n0.357296 0.991311 0.157853 O\n0.355160 0.978734 0.645749 O\n0.857525 0.482488 0.143687 O\n0.855912 0.479241 0.645106 O\n0.853479 0.980283 0.142668 O\n0.852523 0.977700 0.646485 O\n0.136433 0.005718 0.363421 O\n0.145489 0.022578 0.861509 O\n0.145892 0.521545 0.353153 O\n0.147548 0.516152 0.852357 O\n0.621820 0.030313 0.355203 O\n0.648557 0.019812 0.849156 O\n0.646735 0.520604 0.355302 O\n0.643876 0.520261 0.856551 O\n0.394749 0.020994 0.896121 O\n0.394911 0.521910 0.395797 O\n0.393983 0.517750 0.893763 O\n0.880837 0.016615 0.387052 O\n0.895304 0.014645 0.898768 O\n0.897149 0.518477 0.395681 O\n0.895775 0.518655 0.896535 O\n0.102106 0.483997 0.103462 O\n0.104810 0.481422 0.603969 O\n0.109118 0.984758 0.109275 O\n0.098971 0.978337 0.615734 O\n0.613344 0.486442 0.112995 O\n0.607360 0.483500 0.604153 O\n0.603817 0.985995 0.093499 O\n0.597880 0.980733 0.598295 O\n0.006673 0.376847 0.276592 O\n0.011262 0.375973 0.787668 O\n0.003925 0.871327 0.283738 O\n0.011141 0.873319 0.792481 O\n0.500363 0.379679 0.280750 O\n0.509322 0.375562 0.771808 O\n0.509157 0.871211 0.301113 O\n0.510651 0.874147 0.784977 O\n0.492573 0.123578 0.715565 O\n0.491663 0.628859 0.209948 O\n0.490377 0.625780 0.712646 O\n0.998554 0.130606 0.216528 O\n0.986021 0.125113 0.725138 O\n0.987828 0.625716 0.209155 O\n0.989259 0.625286 0.712124 O\n0.232202 0.150139 0.053310 O\n0.256885 0.117901 0.517384 O\n0.237378 0.629220 0.039554 O\n0.237225 0.626981 0.540043 O\n0.747645 0.123633 0.035144 O\n0.744642 0.125422 0.543239 O\n0.741004 0.627135 0.038575 O\n0.743830 0.624923 0.538865 O\n0.264373 0.377404 0.476073 O\n0.250624 0.358294 0.009129 O\n0.269352 0.873849 0.458745 O\n0.261997 0.877265 0.965270 O\n0.756216 0.374979 0.461285 O\n0.747711 0.375491 0.967200 O\n0.755090 0.874252 0.461337 O\n0.756048 0.873937 0.960886 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.282039689788743,
"density_atomic": 0.08606086347632964,
"volume": 1812.6706344621625,
"volume_molar": 6.997536995031826,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O92",
"formula_reduced": "SrCa7TiMn7O23",
"formula_anonymous": "ABC7D7E23",
"energy": -1216.5272235000002,
"energy_per_atom": -7.798251432692309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1106.6192235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0218288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.652000Z",
"spacegroup": 1
},
{
"id": "mp-1197608",
"created_at": "2022-09-04T14:41:57.758656Z",
"structure_string": "Na12 Mg4 P12 H96 O88\n1.0\n-0.000000 -9.268600 0.000000\n-14.764793 -0.000001 0.033371\n0.031474 0.000000 -15.164086\nNa Mg P H O\n12 4 12 96 88\ndirect\n0.966337 0.142677 0.209318 Na\n0.533663 0.642677 0.709318 Na\n0.033663 0.857323 0.790682 Na\n0.466337 0.357323 0.290682 Na\n0.235623 0.247170 0.937727 Na\n0.264377 0.747170 0.437727 Na\n0.764377 0.752830 0.062273 Na\n0.735623 0.252830 0.562273 Na\n0.808678 0.386001 0.204012 Na\n0.691322 0.886001 0.704012 Na\n0.191322 0.613999 0.795988 Na\n0.308678 0.113999 0.295988 Na\n0.956712 0.248813 0.819811 Mg\n0.543287 0.748813 0.319811 Mg\n0.043288 0.751187 0.180189 Mg\n0.456713 0.251187 0.680189 Mg\n0.727378 0.404415 0.901284 P\n0.772621 0.904415 0.401284 P\n0.272622 0.595585 0.098716 P\n0.227379 0.095585 0.598716 P\n0.721033 0.108357 0.909327 P\n0.778967 0.608357 0.409327 P\n0.278967 0.891643 0.090673 P\n0.221033 0.391643 0.590673 P\n0.843209 0.259617 0.016641 P\n0.656791 0.759617 0.516641 P\n0.156791 0.740383 0.983359 P\n0.343209 0.240383 0.483359 P\n0.997203 0.194875 0.653431 H\n0.502797 0.694875 0.153431 H\n0.002797 0.805125 0.346569 H\n0.497203 0.305125 0.846569 H\n0.993788 0.304322 0.655614 H\n0.506212 0.804322 0.155614 H\n0.006212 0.695678 0.344386 H\n0.493788 0.195678 0.844386 H\n0.114281 0.404024 0.844875 H\n0.385719 0.904024 0.344875 H\n0.885719 0.595976 0.155125 H\n0.614281 0.095976 0.655125 H\n0.193791 0.347494 0.767689 H\n0.306209 0.847494 0.267689 H\n0.806209 0.652506 0.232311 H\n0.693791 0.152506 0.732311 H\n0.192959 0.146555 0.769985 H\n0.307041 0.646555 0.269985 H\n0.807041 0.853445 0.230015 H\n0.692959 0.353445 0.730015 H\n0.109670 0.087822 0.843950 H\n0.390330 0.587822 0.343950 H\n0.890330 0.912178 0.156050 H\n0.609670 0.412178 0.656050 H\n0.651173 0.101619 0.239541 H\n0.848827 0.601619 0.739541 H\n0.348827 0.898381 0.760459 H\n0.151173 0.398381 0.260459 H\n0.731968 0.078084 0.326974 H\n0.768032 0.578084 0.826974 H\n0.268032 0.921916 0.673026 H\n0.231968 0.421916 0.173026 H\n0.763010 0.314215 0.377918 H\n0.736990 0.814215 0.877918 H\n0.236990 0.685785 0.622082 H\n0.263010 0.185785 0.122082 H\n0.713673 0.235600 0.313346 H\n0.786327 0.735600 0.813346 H\n0.286327 0.764400 0.686654 H\n0.213673 0.264400 0.186654 H\n0.874900 0.021075 0.054542 H\n0.625100 0.521075 0.554542 H\n0.125100 0.978925 0.945458 H\n0.374900 0.478925 0.445458 H\n0.033257 0.000748 0.087384 H\n0.466743 0.500748 0.587384 H\n0.966743 0.999252 0.912616 H\n0.533257 0.499252 0.412616 H\n0.977567 0.196312 0.396340 H\n0.522433 0.696312 0.896340 H\n0.022433 0.803688 0.603660 H\n0.477567 0.303688 0.103660 H\n0.119550 0.244520 0.363633 H\n0.380450 0.744520 0.863633 H\n0.880450 0.755480 0.636367 H\n0.619550 0.255480 0.136367 H\n0.626819 0.535049 0.261363 H\n0.873181 0.035049 0.761363 H\n0.373181 0.464951 0.738637 H\n0.126819 0.964951 0.238637 H\n0.544363 0.517186 0.174181 H\n0.955637 0.017186 0.674181 H\n0.455637 0.482814 0.825819 H\n0.044363 0.982814 0.325819 H\n0.318059 0.411946 0.039308 H\n0.181941 0.911946 0.539308 H\n0.681941 0.588054 0.960692 H\n0.818059 0.088054 0.460692 H\n0.444907 0.381573 0.975778 H\n0.055093 0.881573 0.475778 H\n0.555093 0.618427 0.024222 H\n0.944907 0.118427 0.524222 H\n0.433535 0.115135 0.977950 H\n0.066465 0.615135 0.477950 H\n0.566465 0.884865 0.022050 H\n0.933535 0.384865 0.522050 H\n0.301113 0.069247 0.026966 H\n0.198887 0.569247 0.526966 H\n0.698887 0.930753 0.973034 H\n0.801113 0.430753 0.473034 H\n0.874699 0.492836 0.047749 H\n0.625301 0.992836 0.547749 H\n0.125301 0.507164 0.952251 H\n0.374699 0.007164 0.452251 H\n0.025773 0.494835 0.097274 H\n0.474227 0.994835 0.597274 H\n0.974227 0.505165 0.902726 H\n0.525773 0.005165 0.402726 H\n0.982202 0.494254 0.336815 H\n0.517798 0.994254 0.836815 H\n0.017798 0.505746 0.663185 H\n0.482202 0.005746 0.163185 H\n0.967904 0.391977 0.361467 H\n0.532096 0.891977 0.861467 H\n0.032096 0.608023 0.638533 H\n0.467904 0.108023 0.138533 H\n0.562944 0.404172 0.891846 O\n0.937056 0.904172 0.391846 O\n0.437056 0.595828 0.108154 O\n0.062944 0.095828 0.608154 O\n0.802038 0.350523 0.828041 O\n0.697962 0.850523 0.328041 O\n0.197962 0.649477 0.171959 O\n0.302038 0.149477 0.671959 O\n0.790870 0.499628 0.916943 O\n0.709130 0.999628 0.416944 O\n0.209130 0.500372 0.083057 O\n0.290870 0.000372 0.583056 O\n0.761370 0.353611 0.995554 O\n0.738630 0.853611 0.495554 O\n0.238630 0.646389 0.004446 O\n0.261370 0.146389 0.504446 O\n0.793405 0.024543 0.948616 O\n0.706595 0.524543 0.448616 O\n0.206595 0.975457 0.051384 O\n0.293405 0.475457 0.551384 O\n0.559301 0.097537 0.891172 O\n0.940699 0.597537 0.391172 O\n0.440699 0.902463 0.108828 O\n0.059301 0.402463 0.608828 O\n0.803712 0.144496 0.828562 O\n0.696289 0.644497 0.328562 O\n0.196288 0.855504 0.171438 O\n0.303711 0.355503 0.671438 O\n0.723471 0.186546 0.986199 O\n0.776529 0.686546 0.486200 O\n0.276529 0.813454 0.013801 O\n0.223471 0.313454 0.513800 O\n0.854193 0.255987 0.114982 O\n0.645807 0.755987 0.614982 O\n0.145807 0.744013 0.885018 O\n0.354193 0.244013 0.385018 O\n0.975681 0.249699 0.959070 O\n0.524319 0.749700 0.459070 O\n0.024319 0.750301 0.040930 O\n0.475681 0.250300 0.540930 O\n0.948772 0.248576 0.681169 O\n0.551228 0.748576 0.181169 O\n0.051228 0.751424 0.318831 O\n0.448772 0.251424 0.818831 O\n0.131093 0.341601 0.820511 O\n0.368907 0.841601 0.320511 O\n0.868907 0.658399 0.179489 O\n0.631093 0.158399 0.679489 O\n0.127733 0.150937 0.821848 O\n0.372268 0.650937 0.321849 O\n0.872267 0.849063 0.178152 O\n0.627732 0.349063 0.678151 O\n0.734087 0.121003 0.277046 O\n0.765913 0.621003 0.777046 O\n0.265913 0.878997 0.722954 O\n0.234087 0.378997 0.222954 O\n0.703861 0.301678 0.325660 O\n0.796139 0.801678 0.825660 O\n0.296139 0.698322 0.674340 O\n0.203861 0.198322 0.174340 O\n0.933324 0.012968 0.108790 O\n0.566676 0.512968 0.608790 O\n0.066676 0.987032 0.891210 O\n0.433324 0.487032 0.391210 O\n0.024433 0.224080 0.344181 O\n0.475567 0.724080 0.844181 O\n0.975567 0.775920 0.655819 O\n0.524433 0.275920 0.155819 O\n0.605611 0.486635 0.218570 O\n0.894389 0.986635 0.718570 O\n0.394389 0.513365 0.781430 O\n0.105611 0.013365 0.281430 O\n0.370799 0.357863 0.017375 O\n0.129202 0.857863 0.517375 O\n0.629201 0.642137 0.982625 O\n0.870798 0.142137 0.482625 O\n0.352341 0.128251 0.019025 O\n0.147658 0.628251 0.519024 O\n0.647659 0.871749 0.980975 O\n0.852342 0.371749 0.480976 O\n0.918844 0.496107 0.106511 O\n0.581155 0.996107 0.606511 O\n0.081156 0.503893 0.893489 O\n0.418845 0.003893 0.393489 O\n0.990182 0.432011 0.311636 O\n0.509818 0.932011 0.811636 O\n0.009819 0.567989 0.688364 O\n0.490182 0.067989 0.188364 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-P",
"density": 1.800021990506561,
"density_atomic": 0.10215982891169935,
"volume": 2075.179669527831,
"volume_molar": 5.894822675559849,
"formula_full": "Na12 Mg4 P12 H96 O88",
"formula_reduced": "Na3MgP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1217.42687218,
"energy_per_atom": -5.742579585754717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.97087218,
"band_gap": 4.9619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.710000Z",
"spacegroup": 14
}
]
}