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_uncorrected&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12159",
"results": [
{
"id": "mp-1199760",
"created_at": "2022-09-04T14:45:14.855766Z",
"structure_string": "U4 H72 C16 N40 O52\n1.0\n-9.962881 0.000000 1.882273\n0.000790 0.000000 -14.065117\n0.000000 -15.226031 0.000000\nU H C N O\n4 72 16 40 52\ndirect\n0.992835 0.167932 0.668100 U\n0.007165 0.332068 0.168100 U\n0.007165 0.832068 0.331900 U\n0.992835 0.667932 0.831900 U\n0.691710 0.024653 0.903257 H\n0.308290 0.475347 0.403257 H\n0.308290 0.975347 0.096743 H\n0.691710 0.524653 0.596743 H\n0.710007 0.082260 0.799578 H\n0.289993 0.417740 0.299578 H\n0.289993 0.917740 0.200422 H\n0.710007 0.582260 0.700422 H\n0.867402 0.050482 0.002834 H\n0.132598 0.449518 0.502834 H\n0.132598 0.949518 0.997166 H\n0.867402 0.550482 0.497166 H\n0.020314 0.123602 0.972416 H\n0.979686 0.376398 0.472416 H\n0.979686 0.876398 0.027584 H\n0.020314 0.623602 0.527584 H\n0.528596 0.307087 0.725697 H\n0.471404 0.192913 0.225697 H\n0.471404 0.692913 0.274303 H\n0.528596 0.807087 0.774303 H\n0.526919 0.189015 0.687669 H\n0.473081 0.310985 0.187669 H\n0.473081 0.810985 0.312331 H\n0.526919 0.689015 0.812331 H\n0.884318 0.365049 0.740156 H\n0.115682 0.134951 0.240156 H\n0.115682 0.634951 0.259844 H\n0.884318 0.865049 0.759844 H\n0.733110 0.405602 0.759266 H\n0.266890 0.094398 0.259266 H\n0.266890 0.594398 0.240734 H\n0.733110 0.905602 0.740734 H\n0.926703 0.202700 0.368962 H\n0.073297 0.297300 0.868962 H\n0.073297 0.797300 0.631038 H\n0.926703 0.702700 0.131038 H\n0.781775 0.119732 0.344150 H\n0.218225 0.380268 0.844150 H\n0.218225 0.880268 0.655850 H\n0.781775 0.619732 0.155850 H\n0.655293 0.038505 0.460927 H\n0.344707 0.461495 0.960927 H\n0.344707 0.961495 0.539073 H\n0.655293 0.538505 0.039073 H\n0.688672 0.078375 0.569227 H\n0.311328 0.421625 0.069227 H\n0.311328 0.921625 0.430773 H\n0.688672 0.578375 0.930773 H\n0.287336 0.124523 0.436953 H\n0.712664 0.375477 0.936953 H\n0.712664 0.875477 0.563047 H\n0.287336 0.624523 0.063047 H\n0.413650 0.229420 0.437673 H\n0.586350 0.270580 0.937673 H\n0.586350 0.770580 0.562327 H\n0.413650 0.729420 0.062327 H\n0.416857 0.342949 0.546899 H\n0.583143 0.157051 0.046899 H\n0.583143 0.657051 0.453101 H\n0.416857 0.842949 0.953101 H\n0.289562 0.327465 0.626984 H\n0.710438 0.172535 0.126984 H\n0.710438 0.672535 0.373016 H\n0.289562 0.827465 0.873016 H\n0.199938 0.107624 0.808459 H\n0.800062 0.392376 0.308459 H\n0.800062 0.892376 0.191541 H\n0.199938 0.607624 0.691541 H\n0.254866 0.090394 0.713005 H\n0.745134 0.409606 0.213005 H\n0.745134 0.909606 0.286996 H\n0.254866 0.590394 0.786995 H\n0.877005 0.107847 0.877488 C\n0.122995 0.392153 0.377488 C\n0.122995 0.892153 0.122512 C\n0.877005 0.607847 0.622512 C\n0.713807 0.266941 0.712164 C\n0.286193 0.233059 0.212164 C\n0.286193 0.733059 0.287836 C\n0.713807 0.766941 0.787836 C\n0.823698 0.143346 0.476216 C\n0.176302 0.356654 0.976216 C\n0.176302 0.856654 0.523784 C\n0.823698 0.643346 0.023784 C\n0.273436 0.218183 0.537029 C\n0.726564 0.281817 0.037029 C\n0.726564 0.781817 0.462971 C\n0.273436 0.718183 0.962971 C\n0.748702 0.069012 0.858823 N\n0.251298 0.430988 0.358823 N\n0.251298 0.930988 0.141177 N\n0.748702 0.569012 0.641177 N\n0.925261 0.091421 0.956826 N\n0.074739 0.408579 0.456826 N\n0.074739 0.908579 0.043174 N\n0.925261 0.591421 0.543174 N\n0.579377 0.253967 0.708202 N\n0.420623 0.246033 0.208202 N\n0.420623 0.746033 0.291798 N\n0.579377 0.753967 0.791798 N\n0.782435 0.352130 0.740882 N\n0.217565 0.147870 0.240882 N\n0.217565 0.647870 0.259118 N\n0.782435 0.852130 0.759118 N\n0.849486 0.150778 0.389850 N\n0.150514 0.349222 0.889850 N\n0.150514 0.849222 0.610150 N\n0.849486 0.650778 0.110149 N\n0.712580 0.083220 0.504281 N\n0.287420 0.416780 0.004281 N\n0.287420 0.916780 0.495719 N\n0.712580 0.583220 0.995719 N\n0.330518 0.187808 0.465106 N\n0.669482 0.312192 0.965106 N\n0.669482 0.812192 0.534894 N\n0.330518 0.687808 0.034894 N\n0.329636 0.303699 0.571945 N\n0.670364 0.196301 0.071945 N\n0.670364 0.696301 0.428055 N\n0.329636 0.803699 0.928055 N\n0.354085 0.108535 0.943721 N\n0.645915 0.391464 0.443721 N\n0.645915 0.891464 0.056279 N\n0.354085 0.608536 0.556279 N\n0.467201 0.979893 0.696362 N\n0.532799 0.520107 0.196362 N\n0.532799 0.020107 0.303638 N\n0.467201 0.479893 0.803638 N\n0.921279 0.040523 0.655639 O\n0.078721 0.459477 0.155639 O\n0.078721 0.959477 0.344361 O\n0.921279 0.540523 0.844361 O\n0.056894 0.296579 0.683426 O\n0.943106 0.203421 0.183426 O\n0.943106 0.703421 0.316574 O\n0.056894 0.796579 0.816574 O\n0.953392 0.160662 0.821832 O\n0.046608 0.339338 0.321832 O\n0.046608 0.839338 0.178168 O\n0.953392 0.660662 0.678168 O\n0.772328 0.197250 0.689803 O\n0.227672 0.302750 0.189803 O\n0.227672 0.802750 0.310197 O\n0.772328 0.697250 0.810197 O\n0.905094 0.194261 0.530047 O\n0.094906 0.305739 0.030047 O\n0.094906 0.805739 0.469953 O\n0.905094 0.694261 0.969953 O\n0.168969 0.164771 0.570037 O\n0.831031 0.335229 0.070037 O\n0.831031 0.835229 0.429963 O\n0.168969 0.664771 0.929963 O\n0.187913 0.119528 0.744806 O\n0.812087 0.380472 0.244806 O\n0.812087 0.880472 0.255194 O\n0.187913 0.619528 0.755194 O\n0.422771 0.173892 0.897570 O\n0.577229 0.326108 0.397570 O\n0.577229 0.826108 0.102430 O\n0.422771 0.673892 0.602430 O\n0.400487 0.081238 0.015097 O\n0.599513 0.418762 0.515097 O\n0.599513 0.918762 0.984903 O\n0.400487 0.581238 0.484903 O\n0.236008 0.068527 0.918708 O\n0.763992 0.431473 0.418708 O\n0.763992 0.931473 0.081292 O\n0.236008 0.568527 0.581292 O\n0.400081 0.917521 0.746365 O\n0.599919 0.582479 0.246365 O\n0.599919 0.082479 0.253635 O\n0.400081 0.417521 0.753635 O\n0.590667 0.980560 0.682000 O\n0.409333 0.519440 0.182000 O\n0.409333 0.019440 0.318000 O\n0.590667 0.480560 0.818000 O\n0.410322 0.043002 0.658066 O\n0.589678 0.456998 0.158066 O\n0.589678 0.956998 0.341934 O\n0.410322 0.543002 0.841934 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"U",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-U",
"density": 2.0306199564152636,
"density_atomic": 0.08623973826205669,
"volume": 2133.5871804350704,
"volume_molar": 6.983023002343214,
"formula_full": "U4 H72 C16 N40 O52",
"formula_reduced": "UH18C4N10O13",
"formula_anonymous": "AB4C10D13E18",
"energy": -1218.39516786,
"energy_per_atom": -6.621712868804347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1168.23116786,
"band_gap": 1.7439,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.420000Z",
"spacegroup": 14
},
{
"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-849776",
"created_at": "2022-09-04T14:42:49.468227Z",
"structure_string": "In8 H80 C24 O88\n1.0\n11.384231 0.000000 0.000000\n0.000000 8.760299 0.000000\n0.000000 1.033613 20.484962\nIn H C O\n8 80 24 88\ndirect\n0.237407 0.060733 0.699272 In\n0.247588 0.112910 0.990181 In\n0.747588 0.387090 0.509819 In\n0.737407 0.439267 0.800728 In\n0.262593 0.560733 0.199272 In\n0.252412 0.612910 0.490181 In\n0.752412 0.887090 0.009819 In\n0.762593 0.939267 0.300728 In\n0.104396 0.002053 0.153648 H\n0.436992 0.031691 0.427568 H\n0.851158 0.043740 0.606740 H\n0.353270 0.037234 0.241931 H\n0.001931 0.031096 0.676873 H\n0.013298 0.020537 0.758151 H\n0.477547 0.070593 0.726389 H\n0.451647 0.085094 0.188329 H\n0.460928 0.077676 0.645640 H\n0.267381 0.118321 0.390082 H\n0.507470 0.129493 0.554097 H\n0.957256 0.134922 0.580419 H\n0.324675 0.179604 0.310638 H\n0.585119 0.170088 0.111960 H\n0.938426 0.165242 0.824529 H\n0.650031 0.134943 0.820031 H\n0.207199 0.185849 0.275725 H\n0.011883 0.182489 0.377120 H\n0.678619 0.187283 0.891843 H\n0.298239 0.230231 0.445099 H\n0.798239 0.269769 0.054901 H\n0.511883 0.317511 0.122880 H\n0.707199 0.314151 0.224275 H\n0.178619 0.312717 0.608157 H\n0.085119 0.329912 0.388040 H\n0.824675 0.320396 0.189362 H\n0.150031 0.365057 0.679969 H\n0.438426 0.334758 0.675471 H\n0.767381 0.381679 0.109918 H\n0.457256 0.365078 0.919581 H\n0.951647 0.414906 0.311671 H\n0.007470 0.370507 0.945903 H\n0.960928 0.422324 0.854360 H\n0.853270 0.462766 0.258069 H\n0.977547 0.429407 0.773611 H\n0.936992 0.468309 0.072432 H\n0.513298 0.479463 0.741849 H\n0.501931 0.468904 0.823127 H\n0.604396 0.497947 0.346352 H\n0.648842 0.543740 0.106740 H\n0.351158 0.456260 0.893260 H\n0.395604 0.502053 0.653648 H\n0.498069 0.531096 0.176873 H\n0.486702 0.520537 0.258151 H\n0.063008 0.531691 0.927568 H\n0.022453 0.570593 0.226389 H\n0.146730 0.537234 0.741931 H\n0.039072 0.577676 0.145640 H\n0.992530 0.629493 0.054097 H\n0.048353 0.585094 0.688329 H\n0.542744 0.634922 0.080419 H\n0.232619 0.618321 0.890082 H\n0.561574 0.665242 0.324529 H\n0.849969 0.634943 0.320031 H\n0.175325 0.679604 0.810638 H\n0.914881 0.670088 0.611960 H\n0.821381 0.687283 0.391843 H\n0.292801 0.685849 0.775725 H\n0.488117 0.682489 0.877120 H\n0.201761 0.730231 0.945099 H\n0.701761 0.769769 0.554901 H\n0.321381 0.812717 0.108157 H\n0.988117 0.817511 0.622880 H\n0.792801 0.814151 0.724275 H\n0.349969 0.865057 0.179969 H\n0.061574 0.834758 0.175471 H\n0.414881 0.829912 0.888040 H\n0.675325 0.820396 0.689362 H\n0.042744 0.865078 0.419581 H\n0.492530 0.870507 0.445903 H\n0.732619 0.881679 0.609918 H\n0.539072 0.922324 0.354360 H\n0.548353 0.914906 0.811671 H\n0.522453 0.929407 0.273611 H\n0.986702 0.979463 0.241849 H\n0.998069 0.968904 0.323127 H\n0.646730 0.962766 0.758069 H\n0.148842 0.956260 0.393260 H\n0.563008 0.968309 0.572432 H\n0.895604 0.997947 0.846352 H\n0.259684 0.003207 0.847985 C\n0.520396 0.066630 0.976465 C\n0.770138 0.108904 0.427840 C\n0.976060 0.081211 0.991693 C\n0.231871 0.175536 0.839832 C\n0.725283 0.232561 0.377173 C\n0.225283 0.267439 0.122827 C\n0.731871 0.324464 0.660168 C\n0.270138 0.391096 0.072160 C\n0.476060 0.418789 0.508307 C\n0.020396 0.433370 0.523535 C\n0.759684 0.496793 0.652015 C\n0.240316 0.503207 0.347985 C\n0.979604 0.566630 0.476465 C\n0.523940 0.581211 0.491693 C\n0.729862 0.608904 0.927840 C\n0.268129 0.675536 0.339832 C\n0.774717 0.732561 0.877173 C\n0.274717 0.767439 0.622827 C\n0.768129 0.824464 0.160168 C\n0.023940 0.918789 0.008307 C\n0.229862 0.891096 0.572160 C\n0.479604 0.933370 0.023535 C\n0.740316 0.996793 0.152015 C\n0.947034 0.004152 0.284902 O\n0.421792 0.998456 0.217428 O\n0.723575 0.054285 0.094587 O\n0.209644 0.022821 0.592470 O\n0.491863 0.032924 0.579621 O\n0.936941 0.041191 0.606725 O\n0.731393 0.070139 0.203223 O\n0.961546 0.056595 0.826335 O\n0.259383 0.113176 0.299654 O\n0.628355 0.070028 0.961013 O\n0.205817 0.135003 0.102592 O\n0.426930 0.116752 0.690127 O\n0.865750 0.097808 0.987822 O\n0.314161 0.128649 0.429681 O\n0.785512 0.147669 0.485675 O\n0.711830 0.192743 0.319182 O\n0.443597 0.162188 0.956727 O\n0.509820 0.205860 0.128878 O\n0.051024 0.187083 0.983248 O\n0.698229 0.208432 0.845282 O\n0.221106 0.229840 0.782034 O\n0.725216 0.251011 0.608599 O\n0.225216 0.248989 0.891401 O\n0.009820 0.294140 0.371122 O\n0.721106 0.270160 0.717966 O\n0.198229 0.291568 0.654718 O\n0.211830 0.307257 0.180818 O\n0.551024 0.312917 0.516752 O\n0.285512 0.352331 0.014325 O\n0.943597 0.337812 0.543273 O\n0.814161 0.371351 0.070319 O\n0.705817 0.364997 0.397408 O\n0.759383 0.386824 0.200346 O\n0.365750 0.402192 0.512178 O\n0.926930 0.383248 0.809873 O\n0.231393 0.429861 0.296777 O\n0.128355 0.429972 0.538987 O\n0.223575 0.445715 0.405413 O\n0.461546 0.443405 0.673665 O\n0.436941 0.458809 0.893275 O\n0.921792 0.501544 0.282572 O\n0.447034 0.495848 0.215098 O\n0.991863 0.467076 0.920379 O\n0.709644 0.477179 0.907530 O\n0.290356 0.522821 0.092470 O\n0.008137 0.532924 0.079621 O\n0.552966 0.504152 0.784902 O\n0.078208 0.498456 0.717428 O\n0.563059 0.541191 0.106725 O\n0.538454 0.556595 0.326335 O\n0.776425 0.554285 0.594587 O\n0.871645 0.570028 0.461013 O\n0.768607 0.570139 0.703223 O\n0.073070 0.616752 0.190127 O\n0.634250 0.597808 0.487822 O\n0.240617 0.613176 0.799654 O\n0.294183 0.635003 0.602592 O\n0.185839 0.628649 0.929681 O\n0.056403 0.662188 0.456727 O\n0.714488 0.647669 0.985675 O\n0.448976 0.687083 0.483248 O\n0.788170 0.692743 0.819182 O\n0.801771 0.708432 0.345282 O\n0.278894 0.729840 0.282034 O\n0.990180 0.705860 0.628878 O\n0.774784 0.751011 0.108599 O\n0.274784 0.748989 0.391401 O\n0.778894 0.770160 0.217966 O\n0.301771 0.791568 0.154718 O\n0.948976 0.812917 0.016752 O\n0.490180 0.794140 0.871122 O\n0.556403 0.837812 0.043273 O\n0.288170 0.807257 0.680818 O\n0.214488 0.852331 0.514325 O\n0.685839 0.871351 0.570319 O\n0.134250 0.902192 0.012178 O\n0.573070 0.883248 0.309873 O\n0.794183 0.864997 0.897408 O\n0.371645 0.929972 0.038987 O\n0.740617 0.886824 0.700346 O\n0.038454 0.943405 0.173665 O\n0.268607 0.929861 0.796777 O\n0.063059 0.958809 0.393275 O\n0.508137 0.967076 0.420379 O\n0.790356 0.977179 0.407530 O\n0.276425 0.945715 0.905413 O\n0.578208 0.001544 0.782572 O\n0.052966 0.995848 0.715098 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"In",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O",
"density": 2.190845858587529,
"density_atomic": 0.0978976358421806,
"volume": 2042.9502539000755,
"volume_molar": 6.151466997331997,
"formula_full": "In8 H80 C24 O88",
"formula_reduced": "InH10C3O11",
"formula_anonymous": "AB3C10D11",
"energy": -1230.39178965,
"energy_per_atom": -6.15195894825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1169.93578965,
"band_gap": 3.4852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.753000Z",
"spacegroup": 14
},
{
"id": "mp-686487",
"created_at": "2022-09-04T14:44:22.363309Z",
"structure_string": "Th8 Mo60 S80\n1.0\n6.515681 0.004545 0.166520\n-0.083074 45.661086 46.404145\n-0.023220 -0.008837 9.289416\nTh Mo S\n8 60 80\ndirect\n0.000000 0.100000 0.000000 Th\n0.998599 0.399273 0.004227 Th\n0.999940 0.499914 0.000468 Th\n0.000060 0.700086 0.999532 Th\n0.001401 0.800727 0.995773 Th\n0.000434 0.900933 0.995054 Th\n0.999565 0.299067 0.004946 Th\n0.000000 0.600000 0.000000 Th\n0.212577 0.084657 0.564936 Mo\n0.225175 0.185818 0.560515 Mo\n0.223717 0.285541 0.561562 Mo\n0.224325 0.385954 0.561642 Mo\n0.224467 0.485970 0.561596 Mo\n0.224442 0.585934 0.561881 Mo\n0.224543 0.685891 0.562166 Mo\n0.224545 0.785845 0.562434 Mo\n0.222471 0.885513 0.564144 Mo\n0.413673 0.034090 0.219387 Mo\n0.225241 0.985964 0.560186 Mo\n0.419800 0.133747 0.223303 Mo\n0.444912 0.019749 0.580447 Mo\n0.414977 0.234019 0.219038 Mo\n0.434380 0.119131 0.584986 Mo\n0.421451 0.333739 0.224567 Mo\n0.444401 0.219388 0.581770 Mo\n0.421087 0.433810 0.224415 Mo\n0.438012 0.319647 0.579002 Mo\n0.421282 0.533798 0.224422 Mo\n0.437976 0.419748 0.578429 Mo\n0.421303 0.633753 0.224658 Mo\n0.438047 0.519774 0.578186 Mo\n0.421128 0.733712 0.224907 Mo\n0.437999 0.619731 0.578360 Mo\n0.565620 0.080869 0.415014 Mo\n0.420491 0.833699 0.225250 Mo\n0.437897 0.719682 0.578521 Mo\n0.555088 0.180251 0.419553 Mo\n0.416932 0.933936 0.224485 Mo\n0.580200 0.066253 0.776697 Mo\n0.438124 0.819633 0.579212 Mo\n0.567610 0.280483 0.418931 Mo\n0.586327 0.165910 0.780613 Mo\n0.432390 0.919517 0.581069 Mo\n0.561876 0.380367 0.420788 Mo\n0.583068 0.266064 0.775515 Mo\n0.562103 0.480318 0.421479 Mo\n0.579509 0.366301 0.774750 Mo\n0.562001 0.580269 0.421640 Mo\n0.578872 0.466288 0.775093 Mo\n0.561953 0.680226 0.421814 Mo\n0.578697 0.566247 0.775342 Mo\n0.562024 0.780252 0.421571 Mo\n0.578718 0.666202 0.775578 Mo\n0.561988 0.880353 0.420998 Mo\n0.578913 0.766190 0.775585 Mo\n0.555599 0.980612 0.418230 Mo\n0.578549 0.866261 0.775433 Mo\n0.774825 0.014182 0.439485 Mo\n0.585023 0.965981 0.780962 Mo\n0.787423 0.115343 0.435064 Mo\n0.774759 0.214036 0.439814 Mo\n0.777529 0.314487 0.435856 Mo\n0.775455 0.414155 0.437566 Mo\n0.775457 0.514109 0.437834 Mo\n0.775558 0.614066 0.438119 Mo\n0.775533 0.714030 0.438404 Mo\n0.775675 0.814046 0.438358 Mo\n0.776283 0.914459 0.438438 Mo\n0.126347 0.038231 0.376151 S\n0.131116 0.135399 0.380058 S\n0.126701 0.237957 0.376565 S\n0.127965 0.338525 0.368827 S\n0.127525 0.438509 0.368422 S\n0.127543 0.538553 0.368015 S\n0.127548 0.638540 0.367902 S\n0.240415 0.099508 0.242429 S\n0.127510 0.738552 0.367701 S\n0.234874 0.200765 0.234101 S\n0.237818 0.074856 0.875127 S\n0.127552 0.838445 0.368910 S\n0.242183 0.299792 0.241936 S\n0.265418 0.174741 0.874083 S\n0.125515 0.936559 0.375468 S\n0.240852 0.400117 0.241016 S\n0.244265 0.275808 0.870584 S\n0.241320 0.500033 0.241232 S\n0.247468 0.375927 0.871990 S\n0.241332 0.599960 0.241630 S\n0.247155 0.476025 0.871566 S\n0.241257 0.699885 0.242010 S\n0.247062 0.576005 0.871729 S\n0.383485 0.038823 0.739181 S\n0.241329 0.799821 0.242376 S\n0.247047 0.675954 0.872006 S\n0.371903 0.137195 0.755279 S\n0.241839 0.899592 0.242943 S\n0.246912 0.775886 0.872187 S\n0.379507 0.238642 0.740368 S\n0.235781 0.000736 0.234192 S\n0.244780 0.875286 0.875527 S\n0.368558 0.337482 0.752663 S\n0.264440 0.975012 0.872572 S\n0.367759 0.437466 0.753093 S\n0.368087 0.537430 0.753235 S\n0.368456 0.637383 0.753410 S\n0.368885 0.737367 0.753422 S\n0.371527 0.837094 0.754206 S\n0.371428 0.937291 0.756558 S\n0.628097 0.062805 0.244721 S\n0.616515 0.161177 0.260819 S\n0.628572 0.262709 0.243442 S\n0.628473 0.362906 0.245794 S\n0.631115 0.462633 0.246578 S\n0.631544 0.562617 0.246590 S\n0.734582 0.025259 0.125917 S\n0.631913 0.662570 0.246765 S\n0.762182 0.125144 0.124873 S\n0.765126 0.999235 0.765899 S\n0.632241 0.762534 0.246907 S\n0.735560 0.224988 0.127428 S\n0.759585 0.100492 0.757571 S\n0.631442 0.862518 0.247337 S\n0.755220 0.324714 0.124473 S\n0.764219 0.199264 0.765808 S\n0.620493 0.961358 0.259632 S\n0.753088 0.424114 0.127813 S\n0.758161 0.300408 0.757057 S\n0.752953 0.524046 0.127994 S\n0.758671 0.400179 0.757624 S\n0.752938 0.623995 0.128271 S\n0.758743 0.500116 0.757990 S\n0.752845 0.723975 0.128434 S\n0.758668 0.600040 0.758370 S\n0.868884 0.064601 0.619942 S\n0.752532 0.824073 0.128010 S\n0.758680 0.699967 0.758768 S\n0.873653 0.161769 0.623849 S\n0.755735 0.924192 0.129416 S\n0.759148 0.799883 0.758984 S\n0.874485 0.263441 0.624532 S\n0.757817 0.900208 0.758064 S\n0.872448 0.361555 0.631090 S\n0.872490 0.461448 0.632299 S\n0.872452 0.561460 0.632098 S\n0.872457 0.661447 0.631985 S\n0.872475 0.761491 0.631578 S\n0.872035 0.861475 0.631173 S\n0.873299 0.962043 0.623435 S\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Th",
"Mo",
"S"
],
"chemical_system": "Mo-S-Th",
"density": 6.108939516536903,
"density_atomic": 0.05349584754594303,
"volume": 2766.569870173482,
"volume_molar": 11.257211608486239,
"formula_full": "Th8 Mo60 S80",
"formula_reduced": "Th2(Mo3S4)5",
"formula_anonymous": "A2B15C20",
"energy": -1210.5540236,
"energy_per_atom": -8.179419078378379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3140236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.088197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.555000Z",
"spacegroup": 2
},
{
"id": "mp-1200737",
"created_at": "2022-09-04T14:48:13.818108Z",
"structure_string": "Cr4 C128 O20\n1.0\n16.269150 0.000000 0.000000\n0.000000 9.246097 0.000000\n0.000000 8.538475 17.531859\nCr C O\n4 128 20\ndirect\n0.478855 0.850789 0.504804 Cr\n0.021145 0.850789 0.004804 Cr\n0.521145 0.149211 0.495196 Cr\n0.978855 0.149211 0.995196 Cr\n0.370318 0.902827 0.695427 C\n0.129682 0.902827 0.195427 C\n0.629682 0.097173 0.304573 C\n0.870318 0.097173 0.804573 C\n0.389102 0.774298 0.766125 C\n0.110898 0.774298 0.266125 C\n0.610898 0.225702 0.233875 C\n0.889102 0.225702 0.733875 C\n0.457820 0.672709 0.785622 C\n0.042180 0.672709 0.285622 C\n0.542180 0.327291 0.214378 C\n0.957820 0.327291 0.714378 C\n0.468067 0.556980 0.851267 C\n0.031933 0.556980 0.351267 C\n0.531933 0.443020 0.148733 C\n0.968067 0.443020 0.648733 C\n0.414827 0.528175 0.907533 C\n0.085173 0.528175 0.407533 C\n0.585173 0.471825 0.092467 C\n0.914827 0.471825 0.592467 C\n0.347943 0.602056 0.903624 C\n0.152057 0.602056 0.403624 C\n0.652057 0.397944 0.096376 C\n0.847943 0.397944 0.596376 C\n0.327842 0.733666 0.833436 C\n0.172158 0.733666 0.333436 C\n0.672158 0.266334 0.166564 C\n0.827842 0.266334 0.666564 C\n0.260875 0.832287 0.814052 C\n0.239125 0.832287 0.314052 C\n0.739125 0.167713 0.185948 C\n0.760875 0.167713 0.685948 C\n0.236785 0.958143 0.747774 C\n0.263215 0.958143 0.247774 C\n0.763215 0.041857 0.252226 C\n0.736785 0.041857 0.752226 C\n0.165232 0.054042 0.730995 C\n0.334768 0.054042 0.230995 C\n0.834768 0.945958 0.269005 C\n0.665232 0.945958 0.769005 C\n0.154401 0.162645 0.663561 C\n0.345599 0.162645 0.163561 C\n0.845599 0.837355 0.336439 C\n0.654401 0.837355 0.836439 C\n0.207687 0.200301 0.606624 C\n0.292313 0.200301 0.106624 C\n0.792313 0.799699 0.393376 C\n0.707687 0.799699 0.893376 C\n0.274443 0.124601 0.612427 C\n0.225557 0.124601 0.112427 C\n0.725557 0.875399 0.387573 C\n0.774443 0.875399 0.887573 C\n0.299130 0.997755 0.681634 C\n0.200870 0.997755 0.181634 C\n0.700870 0.002245 0.318366 C\n0.799130 0.002245 0.818366 C\n0.287419 0.189105 0.383628 C\n0.212581 0.189105 0.883628 C\n0.712581 0.810895 0.616372 C\n0.787419 0.810895 0.116372 C\n0.294204 0.340665 0.320482 C\n0.205796 0.340665 0.820482 C\n0.705796 0.659335 0.679518 C\n0.794204 0.659335 0.179518 C\n0.361960 0.443825 0.297777 C\n0.138040 0.443825 0.797777 C\n0.638040 0.556175 0.702223 C\n0.861960 0.556175 0.202223 C\n0.363849 0.577378 0.238368 C\n0.136151 0.577378 0.738368 C\n0.636151 0.422622 0.761632 C\n0.863849 0.422622 0.261632 C\n0.298690 0.622900 0.192532 C\n0.201310 0.622900 0.692532 C\n0.701310 0.377100 0.807468 C\n0.798690 0.377100 0.307468 C\n0.229743 0.553184 0.200215 C\n0.270257 0.553184 0.700215 C\n0.770257 0.446816 0.799785 C\n0.729743 0.446816 0.299785 C\n0.219871 0.404451 0.265402 C\n0.280129 0.404451 0.765402 C\n0.780129 0.595549 0.734598 C\n0.719871 0.595549 0.234598 C\n0.152653 0.305993 0.288881 C\n0.347347 0.305993 0.788881 C\n0.847347 0.694007 0.711119 C\n0.652653 0.694007 0.211119 C\n0.137621 0.163568 0.351271 C\n0.362379 0.163568 0.851271 C\n0.862379 0.836432 0.648729 C\n0.637621 0.836432 0.148729 C\n0.064280 0.071414 0.373928 C\n0.435720 0.071414 0.873928 C\n0.935720 0.928586 0.626072 C\n0.564280 0.928586 0.126072 C\n0.068243 0.944567 0.436390 C\n0.431757 0.944567 0.936390 C\n0.931757 0.055433 0.563610 C\n0.568243 0.055433 0.063610 C\n0.131375 0.878089 0.483247 C\n0.368625 0.878089 0.983247 C\n0.868625 0.121911 0.516753 C\n0.631375 0.121911 0.016753 C\n0.199214 0.953623 0.466873 C\n0.300786 0.953623 0.966873 C\n0.800786 0.046377 0.533127 C\n0.699214 0.046377 0.033127 C\n0.214367 0.098714 0.402960 C\n0.285633 0.098714 0.902960 C\n0.785633 0.901286 0.597040 C\n0.714367 0.901286 0.097040 C\n0.496474 0.459982 0.606425 C\n0.003526 0.459982 0.106425 C\n0.503526 0.540018 0.393575 C\n0.996474 0.540018 0.893575 C\n0.468154 0.600538 0.436133 C\n0.031846 0.600538 0.936133 C\n0.531846 0.399462 0.563867 C\n0.968154 0.399462 0.063867 C\n0.424696 0.935384 0.627690 C\n0.075304 0.935384 0.127690 C\n0.575304 0.064616 0.372310 C\n0.924696 0.064616 0.872310 C\n0.362770 0.118017 0.429851 C\n0.137230 0.118017 0.929851 C\n0.637230 0.881983 0.570149 C\n0.862770 0.881983 0.070149 C\n0.445301 0.630025 0.488620 O\n0.054699 0.630025 0.988620 O\n0.554699 0.369975 0.511380 O\n0.945301 0.369975 0.011380 O\n0.427476 0.826028 0.604780 O\n0.072524 0.826028 0.104780 O\n0.572524 0.173972 0.395220 O\n0.927476 0.173972 0.895220 O\n0.375145 0.967487 0.451531 O\n0.124855 0.967487 0.951531 O\n0.624855 0.032513 0.548469 O\n0.875145 0.032513 0.048469 O\n0.461730 0.070744 0.596843 O\n0.038270 0.070744 0.096843 O\n0.538270 0.929256 0.403157 O\n0.961730 0.929256 0.903157 O\n0.410784 0.212180 0.442944 O\n0.089216 0.212180 0.942944 O\n0.589216 0.787820 0.557056 O\n0.910784 0.787820 0.057056 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-O",
"density": 1.300438434072766,
"density_atomic": 0.05763579794367206,
"volume": 2637.249858994767,
"volume_molar": 10.448611756681998,
"formula_full": "Cr4 C128 O20",
"formula_reduced": "CrC32O5",
"formula_anonymous": "AB5C32",
"energy": -1192.0856276000002,
"energy_per_atom": -7.84266860263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3496276,
"band_gap": 0.4590999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.4012586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.561000Z",
"spacegroup": 14
},
{
"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-24493",
"created_at": "2022-09-04T14:45:39.516633Z",
"structure_string": "Na12 Mn4 P12 H96 O88\n1.0\n14.818344 0.000000 0.000000\n0.000000 9.321580 0.000000\n-14.807462 0.000000 15.247329\nNa Mn P H O\n12 4 12 96 88\ndirect\n0.431682 0.462640 0.290389 Na\n0.568318 0.962640 0.209611 Na\n0.568318 0.537360 0.709611 Na\n0.431682 0.037360 0.790389 Na\n0.684492 0.197077 0.797430 Na\n0.315508 0.697077 0.702570 Na\n0.315508 0.802923 0.202570 Na\n0.684492 0.302923 0.297430 Na\n0.191402 0.260937 0.436865 Na\n0.808598 0.760937 0.063135 Na\n0.808598 0.739063 0.563135 Na\n0.191402 0.239063 0.936865 Na\n0.930909 0.041583 0.182698 Mn\n0.069091 0.541583 0.317302 Mn\n0.069091 0.958417 0.817302 Mn\n0.930909 0.458417 0.682698 Mn\n0.696584 0.278671 0.088861 P\n0.303416 0.778671 0.411139 P\n0.303416 0.721329 0.911139 P\n0.696584 0.221329 0.588861 P\n0.003776 0.269306 0.097090 P\n0.996224 0.769306 0.402910 P\n0.996224 0.730694 0.902910 P\n0.003776 0.230694 0.597090 P\n0.742114 0.154322 0.982604 P\n0.257886 0.654322 0.517396 P\n0.257886 0.845678 0.017396 P\n0.742114 0.345678 0.482604 P\n0.153827 0.543003 0.173462 H\n0.846173 0.043003 0.326538 H\n0.846173 0.456997 0.826538 H\n0.153827 0.956997 0.673462 H\n0.425216 0.292047 0.691122 H\n0.574784 0.792047 0.808878 H\n0.574784 0.707953 0.308878 H\n0.425216 0.207953 0.191122 H\n0.746913 0.779413 0.825743 H\n0.253087 0.279413 0.674257 H\n0.253087 0.220587 0.174257 H\n0.746913 0.720587 0.325743 H\n0.458315 0.302332 0.028260 H\n0.541685 0.802332 0.471740 H\n0.541685 0.697668 0.971740 H\n0.458315 0.197668 0.528260 H\n0.941386 0.119338 0.846351 H\n0.058614 0.619338 0.653649 H\n0.058614 0.880662 0.153649 H\n0.941386 0.380662 0.346351 H\n0.435358 0.237967 0.626022 H\n0.564642 0.737967 0.873978 H\n0.564642 0.762033 0.373978 H\n0.435358 0.262033 0.126022 H\n0.707019 0.525971 0.897626 H\n0.292981 0.025971 0.602374 H\n0.292981 0.474029 0.102374 H\n0.707019 0.974029 0.397626 H\n0.906172 0.555069 0.023704 H\n0.093828 0.055069 0.476296 H\n0.093828 0.444931 0.976296 H\n0.906172 0.944931 0.523704 H\n0.129608 0.300649 0.270064 H\n0.870392 0.800649 0.229936 H\n0.870392 0.699351 0.729936 H\n0.129608 0.199351 0.770064 H\n0.366579 0.436167 0.981545 H\n0.633421 0.936167 0.518455 H\n0.633421 0.563833 0.018455 H\n0.366579 0.063833 0.481545 H\n0.635698 0.858352 0.738039 H\n0.364302 0.358352 0.761961 H\n0.364302 0.141648 0.261961 H\n0.635698 0.641648 0.238039 H\n0.126863 0.184017 0.538262 H\n0.873137 0.684017 0.961738 H\n0.873137 0.815983 0.461738 H\n0.126863 0.315983 0.038262 H\n0.916409 0.197215 0.767348 H\n0.083591 0.697215 0.732652 H\n0.083591 0.802785 0.232652 H\n0.916409 0.302785 0.267348 H\n0.843923 0.501828 0.148858 H\n0.156077 0.001828 0.351142 H\n0.156077 0.498172 0.851142 H\n0.843923 0.998172 0.648858 H\n0.260787 0.386239 0.344720 H\n0.739213 0.886239 0.155280 H\n0.739213 0.613761 0.655280 H\n0.260787 0.113761 0.844720 H\n0.952154 0.496700 0.147291 H\n0.047846 0.996700 0.352709 H\n0.047846 0.503300 0.852709 H\n0.952154 0.003300 0.647291 H\n0.658378 0.020269 0.663587 H\n0.341622 0.520269 0.836413 H\n0.341622 0.979731 0.336413 H\n0.658378 0.479731 0.163587 H\n0.949008 0.127225 0.953366 H\n0.050992 0.627225 0.546634 H\n0.050992 0.872775 0.046634 H\n0.949008 0.372775 0.453366 H\n0.624166 0.113613 0.364893 H\n0.375834 0.613613 0.135107 H\n0.375834 0.886387 0.635107 H\n0.624166 0.386387 0.864893 H\n0.219597 0.627535 0.259026 H\n0.780403 0.127535 0.240974 H\n0.780403 0.372465 0.740974 H\n0.219597 0.872465 0.759026 H\n0.100567 0.022800 0.095890 H\n0.899433 0.522800 0.404110 H\n0.899433 0.977200 0.904110 H\n0.100567 0.477200 0.595890 H\n0.468548 0.378003 0.445511 H\n0.531452 0.878003 0.054489 H\n0.531452 0.621997 0.554489 H\n0.468548 0.121997 0.945511 H\n0.414450 0.535108 0.412801 H\n0.585550 0.035108 0.087199 H\n0.585550 0.464892 0.587199 H\n0.414450 0.964892 0.912801 H\n0.530381 0.042070 0.635050 H\n0.469619 0.542070 0.864950 H\n0.469619 0.957930 0.364950 H\n0.530381 0.457930 0.135050 H\n0.811745 0.197724 0.171567 O\n0.188255 0.697724 0.328433 O\n0.188255 0.802276 0.828433 O\n0.811745 0.302276 0.671567 O\n0.785233 0.019754 0.036982 O\n0.214767 0.519754 0.463018 O\n0.214767 0.980246 0.963018 O\n0.785233 0.480246 0.536982 O\n0.841815 0.630273 0.983700 O\n0.158185 0.130273 0.516300 O\n0.158185 0.369727 0.016300 O\n0.841815 0.869727 0.483700 O\n0.010437 0.432961 0.104686 O\n0.989563 0.932961 0.395314 O\n0.989563 0.567039 0.895314 O\n0.010437 0.067039 0.604686 O\n0.176931 0.361801 0.323263 O\n0.823069 0.861801 0.176737 O\n0.823069 0.638199 0.676737 O\n0.176931 0.138199 0.823263 O\n0.702982 0.439857 0.105884 O\n0.297018 0.939857 0.394116 O\n0.297018 0.560143 0.894116 O\n0.702982 0.060143 0.605884 O\n0.227591 0.604767 0.217860 O\n0.772409 0.104767 0.282140 O\n0.772409 0.395233 0.782140 O\n0.227591 0.895233 0.717860 O\n0.924244 0.547426 0.172893 O\n0.075756 0.047426 0.327107 O\n0.075756 0.452574 0.827107 O\n0.924244 0.952574 0.672893 O\n0.892017 0.083366 0.894748 O\n0.107983 0.583366 0.605252 O\n0.107983 0.916634 0.105252 O\n0.892017 0.416634 0.394748 O\n0.027708 0.196717 0.172321 O\n0.972292 0.696717 0.327679 O\n0.972292 0.803283 0.827679 O\n0.027708 0.303283 0.672321 O\n0.394967 0.356297 0.023000 O\n0.605033 0.856297 0.477000 O\n0.605033 0.643703 0.977000 O\n0.394967 0.143703 0.523000 O\n0.978653 0.140157 0.821907 O\n0.021347 0.640157 0.678093 O\n0.021347 0.859843 0.178093 O\n0.978653 0.359843 0.321907 O\n0.572688 0.207014 0.047372 O\n0.427312 0.707014 0.452628 O\n0.427312 0.792986 0.952628 O\n0.572688 0.292986 0.547372 O\n0.704979 0.274826 0.016106 O\n0.295021 0.774826 0.483894 O\n0.295021 0.725174 0.983894 O\n0.704979 0.225174 0.516106 O\n0.639469 0.148328 0.884508 O\n0.360531 0.648328 0.615492 O\n0.360531 0.851672 0.115492 O\n0.639469 0.351672 0.384508 O\n0.082260 0.206366 0.080794 O\n0.917740 0.706366 0.419206 O\n0.917740 0.793634 0.919206 O\n0.082260 0.293634 0.580794 O\n0.859162 0.231341 0.004787 O\n0.140838 0.731341 0.495213 O\n0.140838 0.768659 0.995213 O\n0.859162 0.268659 0.504787 O\n0.406299 0.436281 0.391478 O\n0.593701 0.936281 0.108522 O\n0.593701 0.563719 0.608522 O\n0.406299 0.063719 0.891478 O\n0.618834 0.016773 0.686780 O\n0.381166 0.516773 0.813220 O\n0.381166 0.983227 0.313220 O\n0.618834 0.483227 0.186780 O\n0.629998 0.476812 0.844744 O\n0.370002 0.976812 0.655256 O\n0.370002 0.523188 0.155256 O\n0.629998 0.023188 0.344744 O\n0.477850 0.298032 0.677885 O\n0.522150 0.798032 0.822115 O\n0.522150 0.701968 0.322115 O\n0.477850 0.201968 0.177885 O\n0.654640 0.775262 0.775299 O\n0.345360 0.275262 0.724701 O\n0.345360 0.224738 0.224701 O\n0.654640 0.724738 0.275299 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-Na-O-P",
"density": 1.8701877176335302,
"density_atomic": 0.10065906358184828,
"volume": 2106.119334476202,
"volume_molar": 5.982710891308117,
"formula_full": "Na12 Mn4 P12 H96 O88",
"formula_reduced": "Na3MnP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1238.9748932999998,
"energy_per_atom": -5.84422119481132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.8468933,
"band_gap": 4.0147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2959077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.495000Z",
"spacegroup": 14
},
{
"id": "mp-1076595",
"created_at": "2022-09-04T14:44:20.311895Z",
"structure_string": "La28 Sm4 Ti8 V24 O80\n1.0\n0.000602 -0.005059 10.971539\n11.235671 0.005184 -0.000645\n-5.612712 16.167768 -5.492454\nLa Sm Ti V O\n28 4 8 24 80\ndirect\n0.312744 0.057686 0.127973 La\n0.314388 0.062780 0.626519 La\n0.311641 0.560068 0.625249 La\n0.816869 0.060082 0.625192 La\n0.813693 0.558655 0.126568 La\n0.814444 0.561953 0.624447 La\n0.186268 0.437997 0.375887 La\n0.189102 0.439557 0.874263 La\n0.187684 0.938469 0.372229 La\n0.189655 0.943150 0.872145 La\n0.690364 0.440525 0.377162 La\n0.690890 0.937513 0.375289 La\n0.683895 0.943041 0.870194 La\n0.069294 0.317719 0.126675 La\n0.062117 0.321493 0.626599 La\n0.060731 0.815152 0.625483 La\n0.553695 0.317798 0.126913 La\n0.560688 0.321859 0.629001 La\n0.565706 0.821201 0.127493 La\n0.564797 0.813129 0.623787 La\n0.439405 0.186347 0.376047 La\n0.433301 0.184717 0.873010 La\n0.435713 0.680141 0.372107 La\n0.437613 0.678096 0.871866 La\n0.935966 0.181698 0.373658 La\n0.940316 0.181900 0.873514 La\n0.935423 0.682658 0.374423 La\n0.934291 0.675780 0.870479 La\n0.313256 0.562309 0.124306 Sm\n0.817641 0.058341 0.122032 Sm\n0.688151 0.437433 0.874450 Sm\n0.065606 0.816096 0.125133 Sm\n0.998638 0.998011 0.998562 Ti\n0.000887 0.501114 0.001626 Ti\n0.502712 0.001341 0.999975 Ti\n0.500038 0.000518 0.500110 Ti\n0.502886 0.500736 0.001278 Ti\n0.250159 0.750175 0.999909 Ti\n0.750546 0.249549 0.000190 Ti\n0.752319 0.749559 0.000230 Ti\n0.002232 0.000065 0.498877 V\n0.001313 0.499648 0.500117 V\n0.500782 0.500071 0.500659 V\n0.250921 0.250630 0.001018 V\n0.250185 0.249120 0.499378 V\n0.250731 0.750252 0.499784 V\n0.750267 0.249566 0.500379 V\n0.750274 0.750891 0.499801 V\n0.116411 0.135516 0.246244 V\n0.120242 0.137171 0.749028 V\n0.118996 0.637776 0.246770 V\n0.121298 0.641898 0.753627 V\n0.620527 0.133951 0.247181 V\n0.620456 0.144036 0.751365 V\n0.615482 0.636020 0.246419 V\n0.622461 0.640704 0.753813 V\n0.369214 0.364995 0.250177 V\n0.375359 0.362908 0.753064 V\n0.366882 0.857348 0.248374 V\n0.371748 0.862611 0.752139 V\n0.866437 0.359236 0.246200 V\n0.867821 0.361420 0.753319 V\n0.871271 0.861588 0.246319 V\n0.871509 0.862707 0.753578 V\n0.108699 0.105157 0.466110 O\n0.108474 0.105063 0.973181 O\n0.112229 0.612583 0.472701 O\n0.113441 0.612815 0.976830 O\n0.611494 0.109213 0.474681 O\n0.613164 0.111102 0.974182 O\n0.607642 0.607915 0.469679 O\n0.617029 0.611011 0.975788 O\n0.140483 0.399363 0.032491 O\n0.138439 0.390853 0.528813 O\n0.135957 0.886491 0.026767 O\n0.142366 0.889890 0.529780 O\n0.635935 0.385845 0.023864 O\n0.639846 0.389655 0.530309 O\n0.643781 0.891114 0.027521 O\n0.635015 0.893293 0.525025 O\n0.365462 0.108139 0.474426 O\n0.367945 0.108216 0.974233 O\n0.359598 0.610183 0.470166 O\n0.365540 0.616818 0.978389 O\n0.860305 0.108660 0.469388 O\n0.861554 0.110864 0.976138 O\n0.862564 0.607330 0.470915 O\n0.860588 0.610391 0.972749 O\n0.390558 0.399339 0.029749 O\n0.390828 0.393524 0.530250 O\n0.387593 0.886434 0.024355 O\n0.389374 0.887591 0.524535 O\n0.887917 0.387378 0.024996 O\n0.887797 0.390198 0.527425 O\n0.891867 0.886346 0.029340 O\n0.892883 0.894991 0.530527 O\n0.049943 0.099617 0.117984 O\n0.063844 0.112452 0.623510 O\n0.051725 0.605550 0.118558 O\n0.064040 0.606574 0.625965 O\n0.562832 0.095249 0.119071 O\n0.555149 0.101869 0.620901 O\n0.563629 0.603724 0.119134 O\n0.566586 0.607479 0.626927 O\n0.441390 0.391910 0.375572 O\n0.442246 0.407800 0.882242 O\n0.436054 0.897698 0.378429 O\n0.442675 0.896814 0.881413 O\n0.940101 0.390645 0.373505 O\n0.939304 0.401405 0.882616 O\n0.936725 0.889612 0.372923 O\n0.930020 0.897816 0.881822 O\n0.315559 0.263402 0.125500 O\n0.316717 0.269749 0.626552 O\n0.303103 0.768603 0.118833 O\n0.322199 0.769260 0.625142 O\n0.807743 0.265143 0.117831 O\n0.816869 0.268516 0.626468 O\n0.811248 0.769014 0.118768 O\n0.812696 0.771498 0.626871 O\n0.194732 0.228518 0.372238 O\n0.192509 0.232512 0.875333 O\n0.186720 0.731893 0.374364 O\n0.186379 0.729521 0.882631 O\n0.685917 0.229740 0.373993 O\n0.692748 0.231791 0.881815 O\n0.689837 0.729087 0.372250 O\n0.686777 0.733487 0.882366 O\n0.457530 0.029799 0.247568 O\n0.463556 0.035678 0.756621 O\n0.450093 0.528316 0.238959 O\n0.461543 0.533732 0.751688 O\n0.949257 0.033180 0.240939 O\n0.963389 0.032928 0.755025 O\n0.954539 0.530301 0.245537 O\n0.961085 0.529350 0.751900 O\n0.204950 0.465216 0.249227 O\n0.214096 0.471544 0.755763 O\n0.201688 0.962720 0.239737 O\n0.213177 0.971493 0.752284 O\n0.703078 0.462819 0.245570 O\n0.715763 0.477227 0.762848 O\n0.707851 0.963511 0.248695 O\n0.709674 0.969996 0.751208 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.145654827874856,
"density_atomic": 0.07225107816586054,
"volume": 1993.0498430685238,
"volume_molar": 8.335018539343446,
"formula_full": "La28 Sm4 Ti8 V24 O80",
"formula_reduced": "La7SmTi2V6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1270.56852269,
"energy_per_atom": -8.823392518680556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1174.80852269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.797555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.759000Z",
"spacegroup": 1
},
{
"id": "mp-1204059",
"created_at": "2022-09-04T14:39:05.620368Z",
"structure_string": "Fe12 Ag28 P32 O112\n1.0\n0.000000 -8.564483 0.000000\n-9.669482 0.000000 0.544593\n-0.001186 0.000000 -28.478291\nFe Ag P O\n12 28 32 112\ndirect\n0.826040 0.751626 0.248594 Fe\n0.326040 0.248374 0.251406 Fe\n0.173960 0.248374 0.751406 Fe\n0.673960 0.751626 0.748594 Fe\n0.221439 0.567342 0.435753 Fe\n0.721439 0.432658 0.064247 Fe\n0.778561 0.432658 0.564247 Fe\n0.278561 0.567342 0.935753 Fe\n0.721208 0.067382 0.436623 Fe\n0.221208 0.932618 0.063377 Fe\n0.278792 0.932618 0.563377 Fe\n0.778792 0.067382 0.936623 Fe\n0.636414 0.506743 0.445555 Ag\n0.136414 0.493257 0.054445 Ag\n0.363586 0.493257 0.554445 Ag\n0.863586 0.506743 0.945555 Ag\n0.853837 0.000518 0.561360 Ag\n0.353837 0.999482 0.938640 Ag\n0.146163 0.999482 0.438640 Ag\n0.646163 0.000518 0.061360 Ag\n0.570294 0.771098 0.357503 Ag\n0.070294 0.228902 0.142497 Ag\n0.429706 0.228902 0.642497 Ag\n0.929706 0.771098 0.857503 Ag\n0.596136 0.759685 0.145980 Ag\n0.096136 0.240315 0.354020 Ag\n0.403864 0.240315 0.854020 Ag\n0.903864 0.759685 0.645980 Ag\n0.687852 0.214643 0.188717 Ag\n0.187852 0.785357 0.311283 Ag\n0.312148 0.785357 0.811283 Ag\n0.812148 0.214643 0.688717 Ag\n0.654188 0.251518 0.328308 Ag\n0.154188 0.748482 0.171692 Ag\n0.345812 0.748482 0.671692 Ag\n0.845812 0.251518 0.828308 Ag\n0.857646 0.540635 0.352850 Ag\n0.357646 0.459365 0.147150 Ag\n0.142354 0.459365 0.647150 Ag\n0.642354 0.540635 0.852850 Ag\n0.009512 0.453950 0.255500 P\n0.509512 0.546050 0.244500 P\n0.990488 0.546050 0.744500 P\n0.490488 0.453950 0.755500 P\n0.004846 0.049307 0.245411 P\n0.504846 0.950693 0.254589 P\n0.995154 0.950693 0.754589 P\n0.495154 0.049307 0.745411 P\n0.888648 0.520922 0.164892 P\n0.388648 0.479078 0.335108 P\n0.111352 0.479078 0.835108 P\n0.611352 0.520922 0.664892 P\n0.882340 0.970968 0.334456 P\n0.382340 0.029032 0.165544 P\n0.117660 0.029032 0.665544 P\n0.617660 0.970968 0.834456 P\n0.408537 0.257059 0.442002 P\n0.908537 0.742941 0.057998 P\n0.591463 0.742941 0.557998 P\n0.091463 0.257059 0.942002 P\n0.088104 0.239687 0.555407 P\n0.588104 0.760313 0.944593 P\n0.911896 0.760313 0.444593 P\n0.411896 0.239687 0.055407 P\n0.460971 0.831917 0.467119 P\n0.960971 0.168083 0.032881 P\n0.539029 0.168083 0.532881 P\n0.039029 0.831917 0.967119 P\n0.959215 0.333061 0.465449 P\n0.459215 0.666939 0.034551 P\n0.040785 0.666939 0.534551 P\n0.540785 0.333061 0.965449 P\n0.940826 0.380284 0.297091 O\n0.440826 0.619716 0.202909 O\n0.059174 0.619716 0.702909 O\n0.559174 0.380284 0.797091 O\n0.938590 0.125635 0.204948 O\n0.438590 0.874365 0.295052 O\n0.061410 0.874365 0.795052 O\n0.561410 0.125635 0.704948 O\n0.165919 0.393935 0.238000 O\n0.665919 0.606065 0.262000 O\n0.834081 0.606065 0.762000 O\n0.334081 0.393935 0.738000 O\n0.009585 0.889222 0.236363 O\n0.509585 0.110778 0.263637 O\n0.990415 0.110778 0.763637 O\n0.490415 0.889222 0.736363 O\n0.010972 0.613631 0.263969 O\n0.510972 0.386369 0.236031 O\n0.989028 0.386369 0.736031 O\n0.489028 0.613631 0.763969 O\n0.160534 0.107825 0.265003 O\n0.660534 0.892175 0.234997 O\n0.839466 0.892175 0.734997 O\n0.339466 0.107825 0.765003 O\n0.888230 0.427450 0.211013 O\n0.388230 0.572550 0.288987 O\n0.111770 0.572550 0.788987 O\n0.611770 0.427450 0.711013 O\n0.880285 0.069434 0.289591 O\n0.380285 0.930566 0.210409 O\n0.119715 0.930566 0.710409 O\n0.619715 0.069434 0.789591 O\n0.845029 0.670871 0.182131 O\n0.345029 0.329129 0.317869 O\n0.154971 0.329129 0.817869 O\n0.654971 0.670871 0.682131 O\n0.830699 0.823848 0.316361 O\n0.330699 0.176152 0.183639 O\n0.169301 0.176152 0.683639 O\n0.669301 0.823848 0.816361 O\n0.052083 0.514407 0.143506 O\n0.552083 0.485593 0.356494 O\n0.947917 0.485593 0.856494 O\n0.447917 0.514407 0.643506 O\n0.046627 0.973098 0.354754 O\n0.546627 0.026902 0.145246 O\n0.953373 0.026902 0.645246 O\n0.453373 0.973098 0.854754 O\n0.757920 0.453662 0.134472 O\n0.257920 0.546338 0.365528 O\n0.242080 0.546338 0.865528 O\n0.742080 0.453662 0.634472 O\n0.754152 0.039180 0.366084 O\n0.254152 0.960820 0.133916 O\n0.245848 0.960820 0.633916 O\n0.745848 0.039180 0.866084 O\n0.576446 0.228778 0.423817 O\n0.076446 0.771222 0.076183 O\n0.423554 0.771222 0.576183 O\n0.923554 0.228778 0.923817 O\n0.922837 0.271262 0.574471 O\n0.422837 0.728738 0.925529 O\n0.077163 0.728738 0.425529 O\n0.577163 0.271262 0.074471 O\n0.377340 0.414289 0.449545 O\n0.877340 0.585711 0.050455 O\n0.622660 0.585711 0.550455 O\n0.122660 0.414289 0.949545 O\n0.119779 0.083539 0.548910 O\n0.619779 0.916461 0.951090 O\n0.880221 0.916461 0.451090 O\n0.380221 0.083539 0.048910 O\n0.282152 0.182673 0.413734 O\n0.782152 0.817327 0.086266 O\n0.717848 0.817327 0.586266 O\n0.217848 0.182673 0.913734 O\n0.215404 0.314675 0.584640 O\n0.715404 0.685325 0.915360 O\n0.784596 0.685325 0.415360 O\n0.284596 0.314675 0.084640 O\n0.593711 0.799629 0.504999 O\n0.093711 0.200371 0.995001 O\n0.406289 0.200371 0.495001 O\n0.906289 0.799629 0.004999 O\n0.093574 0.296772 0.502808 O\n0.593574 0.703228 0.997192 O\n0.906426 0.703228 0.497192 O\n0.406426 0.296772 0.002808 O\n0.323360 0.901230 0.494096 O\n0.823360 0.098770 0.005904 O\n0.676640 0.098770 0.505904 O\n0.176640 0.901230 0.994096 O\n0.824859 0.403092 0.493896 O\n0.324859 0.596908 0.006104 O\n0.175141 0.596908 0.506104 O\n0.675141 0.403092 0.993896 O\n0.412011 0.695569 0.441135 O\n0.912011 0.304431 0.058865 O\n0.587989 0.304431 0.558865 O\n0.087989 0.695569 0.941135 O\n0.907596 0.198508 0.439272 O\n0.407596 0.801492 0.060728 O\n0.092404 0.801492 0.560728 O\n0.592404 0.198508 0.939272 O\n0.540175 0.926772 0.432806 O\n0.040175 0.073228 0.067194 O\n0.459825 0.073228 0.567194 O\n0.959825 0.926772 0.932806 O\n0.037997 0.428991 0.431285 O\n0.537997 0.571009 0.068715 O\n0.962003 0.571009 0.568715 O\n0.462003 0.428991 0.931285 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-O-P",
"density": 4.557973722148303,
"density_atomic": 0.07801866594436462,
"volume": 2358.409975007917,
"volume_molar": 7.718846108307478,
"formula_full": "Fe12 Ag28 P32 O112",
"formula_reduced": "Fe3Ag7(P2O7)4",
"formula_anonymous": "A3B7C8D28",
"energy": -1279.48295848,
"energy_per_atom": -6.953711730869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.46695848,
"band_gap": 1.3001999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0034816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.579000Z",
"spacegroup": 14
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
"volume": 2180.9335785659673,
"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
"energy_per_atom": -6.013015498080809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-652856",
"created_at": "2022-09-04T14:42:37.599621Z",
"structure_string": "Tl32 Zn16 C64 N64\n1.0\n0.000000 12.593985 12.593985\n12.593985 0.000000 12.593985\n12.593985 12.593985 0.000000\nTl Zn C N\n32 16 64 64\ndirect\n0.938433 0.184700 0.938433 Tl\n0.433619 0.977025 0.687774 Tl\n0.187774 0.477025 0.933619 Tl\n0.184700 0.938433 0.938433 Tl\n0.938433 0.938433 0.938433 Tl\n0.687774 0.433619 0.977025 Tl\n0.438433 0.438433 0.684700 Tl\n0.684700 0.438433 0.438433 Tl\n0.901581 0.977025 0.433619 Tl\n0.977025 0.433619 0.901581 Tl\n0.401581 0.477025 0.187774 Tl\n0.933619 0.401581 0.187774 Tl\n0.977025 0.901581 0.687774 Tl\n0.477025 0.401581 0.933619 Tl\n0.901581 0.687774 0.977025 Tl\n0.438433 0.684700 0.438433 Tl\n0.438433 0.438433 0.438433 Tl\n0.187774 0.933619 0.401581 Tl\n0.901581 0.433619 0.687774 Tl\n0.401581 0.187774 0.933619 Tl\n0.433619 0.687774 0.901581 Tl\n0.477025 0.187774 0.401581 Tl\n0.933619 0.477025 0.401581 Tl\n0.401581 0.933619 0.477025 Tl\n0.687774 0.977025 0.901581 Tl\n0.938433 0.938433 0.184700 Tl\n0.187774 0.401581 0.477025 Tl\n0.687774 0.901581 0.433619 Tl\n0.433619 0.901581 0.977025 Tl\n0.933619 0.187774 0.477025 Tl\n0.977025 0.687774 0.433619 Tl\n0.477025 0.933619 0.187774 Tl\n0.628761 0.113716 0.628761 Zn\n0.628761 0.628761 0.628761 Zn\n0.628761 0.628761 0.113716 Zn\n0.613716 0.128761 0.128761 Zn\n0.750000 0.750000 0.750000 Zn\n0.128761 0.613716 0.128761 Zn\n0.250000 0.750000 0.250000 Zn\n0.113716 0.628761 0.628761 Zn\n0.250000 0.750000 0.750000 Zn\n0.750000 0.250000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.250000 Zn\n0.128761 0.128761 0.128761 Zn\n0.128761 0.128761 0.613716 Zn\n0.250000 0.250000 0.750000 Zn\n0.750000 0.250000 0.250000 Zn\n0.614241 0.764586 0.064623 C\n0.614241 0.556550 0.764586 C\n0.114241 0.056550 0.564623 C\n0.564623 0.114241 0.056550 C\n0.829729 0.117389 0.764338 C\n0.288543 0.117389 0.829729 C\n0.064623 0.764586 0.556550 C\n0.795860 0.795860 0.795860 C\n0.264586 0.114241 0.564623 C\n0.056550 0.264586 0.564623 C\n0.829729 0.288543 0.117389 C\n0.056550 0.114241 0.264586 C\n0.264586 0.564623 0.056550 C\n0.264338 0.788543 0.617389 C\n0.117389 0.829729 0.288543 C\n0.614241 0.064623 0.556550 C\n0.114241 0.564623 0.264586 C\n0.764338 0.829729 0.117389 C\n0.788543 0.329729 0.617389 C\n0.254391 0.581870 0.581870 C\n0.081870 0.081870 0.754391 C\n0.795860 0.612419 0.795860 C\n0.295860 0.295860 0.112419 C\n0.295860 0.295860 0.295860 C\n0.117389 0.288543 0.764338 C\n0.264338 0.617389 0.329729 C\n0.788543 0.264338 0.329729 C\n0.329729 0.264338 0.617389 C\n0.114241 0.264586 0.056550 C\n0.112419 0.295860 0.295860 C\n0.556550 0.064623 0.764586 C\n0.288543 0.764338 0.117389 C\n0.264338 0.329729 0.788543 C\n0.764586 0.556550 0.064623 C\n0.581870 0.581870 0.254391 C\n0.788543 0.617389 0.264338 C\n0.617389 0.788543 0.329729 C\n0.617389 0.264338 0.788543 C\n0.056550 0.564623 0.114241 C\n0.617389 0.329729 0.264338 C\n0.288543 0.829729 0.764338 C\n0.795860 0.795860 0.612419 C\n0.764338 0.117389 0.288543 C\n0.081870 0.754391 0.081870 C\n0.064623 0.556550 0.614241 C\n0.612419 0.795860 0.795860 C\n0.581870 0.581870 0.581870 C\n0.564623 0.056550 0.264586 C\n0.581870 0.254391 0.581870 C\n0.764586 0.064623 0.614241 C\n0.829729 0.764338 0.288543 C\n0.064623 0.614241 0.764586 C\n0.117389 0.764338 0.829729 C\n0.564623 0.264586 0.114241 C\n0.295860 0.112419 0.295860 C\n0.764586 0.614241 0.556550 C\n0.081870 0.081870 0.081870 C\n0.556550 0.614241 0.064623 C\n0.329729 0.788543 0.264338 C\n0.556550 0.764586 0.614241 C\n0.754391 0.081870 0.081870 C\n0.329729 0.617389 0.788543 C\n0.764338 0.288543 0.829729 C\n0.264586 0.056550 0.114241 C\n0.554897 0.335310 0.554897 N\n0.774641 0.309147 0.876270 N\n0.597667 0.520044 0.844503 N\n0.822832 0.531503 0.822832 N\n0.876270 0.774641 0.309147 N\n0.322832 0.322832 0.322832 N\n0.822832 0.822832 0.531503 N\n0.774641 0.039942 0.309147 N\n0.539942 0.274641 0.809147 N\n0.554897 0.554897 0.335310 N\n0.335310 0.554897 0.554897 N\n0.054897 0.054897 0.835310 N\n0.344503 0.020044 0.097667 N\n0.309147 0.774641 0.039942 N\n0.309147 0.039942 0.876270 N\n0.322832 0.031503 0.322832 N\n0.037785 0.844503 0.520044 N\n0.037785 0.597667 0.844503 N\n0.835310 0.054897 0.054897 N\n0.876270 0.039942 0.774641 N\n0.537785 0.097667 0.020044 N\n0.531503 0.822832 0.822832 N\n0.274641 0.376270 0.809147 N\n0.537785 0.344503 0.097667 N\n0.844503 0.037785 0.597667 N\n0.031503 0.322832 0.322832 N\n0.039942 0.774641 0.876270 N\n0.539942 0.809147 0.376270 N\n0.539942 0.376270 0.274641 N\n0.376270 0.809147 0.274641 N\n0.876270 0.309147 0.039942 N\n0.054897 0.054897 0.054897 N\n0.809147 0.539942 0.274641 N\n0.322832 0.322832 0.031503 N\n0.844503 0.520044 0.037785 N\n0.020044 0.097667 0.344503 N\n0.809147 0.274641 0.376270 N\n0.097667 0.344503 0.020044 N\n0.037785 0.520044 0.597667 N\n0.844503 0.597667 0.520044 N\n0.274641 0.539942 0.376270 N\n0.520044 0.037785 0.844503 N\n0.597667 0.037785 0.520044 N\n0.097667 0.020044 0.537785 N\n0.537785 0.020044 0.344503 N\n0.039942 0.876270 0.309147 N\n0.344503 0.097667 0.537785 N\n0.097667 0.537785 0.344503 N\n0.309147 0.876270 0.774641 N\n0.597667 0.844503 0.037785 N\n0.020044 0.344503 0.537785 N\n0.822832 0.822832 0.822832 N\n0.020044 0.537785 0.097667 N\n0.774641 0.876270 0.039942 N\n0.344503 0.537785 0.020044 N\n0.054897 0.835310 0.054897 N\n0.376270 0.274641 0.539942 N\n0.554897 0.554897 0.554897 N\n0.520044 0.597667 0.037785 N\n0.520044 0.844503 0.597667 N\n0.376270 0.539942 0.809147 N\n0.039942 0.309147 0.774641 N\n0.809147 0.376270 0.539942 N\n0.274641 0.809147 0.539942 N\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Tl",
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Tl-Zn",
"density": 3.8455778330709647,
"density_atomic": 0.044054792196323425,
"volume": 3995.025086389762,
"volume_molar": 13.66966102839222,
"formula_full": "Tl32 Zn16 C64 N64",
"formula_reduced": "Tl2Zn(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -1198.79832987,
"energy_per_atom": -6.811354146988637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.69432987,
"band_gap": 4.7266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.798000Z",
"spacegroup": 219
},
{
"id": "mp-532704",
"created_at": "2022-09-04T14:46:58.108902Z",
"structure_string": "K16 Y8 Hf8 P24 O96\n1.0\n10.470778 0.000000 0.000000\n-0.000355 10.476526 0.000000\n-0.002405 -0.025639 20.977986\nK Y Hf P O\n16 8 8 24 96\ndirect\n0.079661 0.564999 0.712753 K\n0.072060 0.573956 0.214523 K\n0.194534 0.197258 0.851791 K\n0.199221 0.201990 0.350950 K\n0.289678 0.807035 0.098418 K\n0.310750 0.799477 0.596890 K\n0.427886 0.419785 0.965287 K\n0.429521 0.430662 0.472528 K\n0.567373 0.938549 0.784036 K\n0.566670 0.918484 0.284287 K\n0.691953 0.300127 0.652702 K\n0.705729 0.300570 0.146509 K\n0.795533 0.694623 0.399320 K\n0.804900 0.705248 0.906303 K\n0.930744 0.070451 0.539850 K\n0.939557 0.066747 0.034737 K\n0.080093 0.412981 0.542860 Y\n0.084839 0.418978 0.041831 Y\n0.146737 0.848490 0.923444 Y\n0.350028 0.149896 0.674981 Y\n0.417302 0.580637 0.292358 Y\n0.581663 0.081856 0.958167 Y\n0.650009 0.651717 0.574091 Y\n0.914164 0.917605 0.210118 Y\n0.145817 0.859419 0.426958 Hf\n0.356830 0.144458 0.179721 Hf\n0.413906 0.586677 0.793205 Hf\n0.588331 0.084161 0.458715 Hf\n0.645763 0.641940 0.071872 Hf\n0.856879 0.354131 0.322753 Hf\n0.852024 0.357769 0.821903 Hf\n0.916904 0.911297 0.706022 Hf\n0.028592 0.228451 0.690403 P\n0.044217 0.238955 0.191112 P\n0.125366 0.529503 0.877345 P\n0.118035 0.545392 0.383878 P\n0.231200 0.871478 0.764675 P\n0.236724 0.877044 0.269575 P\n0.273449 0.124087 0.514102 P\n0.262789 0.120685 0.024026 P\n0.382141 0.456734 0.131905 P\n0.373936 0.469811 0.635546 P\n0.461611 0.756687 0.938913 P\n0.462505 0.774636 0.436427 P\n0.534109 0.277010 0.814348 P\n0.544098 0.257675 0.314174 P\n0.631446 0.971483 0.616706 P\n0.617833 0.954755 0.117695 P\n0.729913 0.626530 0.734957 P\n0.740381 0.616251 0.228675 P\n0.768509 0.374882 0.980797 P\n0.761920 0.371380 0.477848 P\n0.873231 0.039318 0.371129 P\n0.871817 0.039720 0.860850 P\n0.967356 0.742020 0.560791 P\n0.956928 0.737264 0.062828 P\n0.992794 0.084672 0.683605 O\n0.989234 0.106854 0.175409 O\n0.025661 0.437876 0.845607 O\n0.003043 0.470142 0.354686 O\n0.011272 0.291466 0.624867 O\n0.024211 0.332115 0.135761 O\n0.061396 0.807048 0.512736 O\n0.022978 0.787983 0.002615 O\n0.073050 0.666732 0.875938 O\n0.077571 0.689391 0.387759 O\n0.090721 0.844474 0.742868 O\n0.103347 0.845903 0.244145 O\n0.156009 0.483606 0.944979 O\n0.149549 0.494788 0.450463 O\n0.165997 0.238333 0.716146 O\n0.188586 0.231974 0.210072 O\n0.206161 0.003310 0.989995 O\n0.207935 0.027264 0.468058 O\n0.204607 0.252530 0.506484 O\n0.174301 0.234689 0.010698 O\n0.233251 0.928028 0.832466 O\n0.228621 0.915824 0.341406 O\n0.238136 0.482535 0.607768 O\n0.271018 0.472715 0.085169 O\n0.247568 0.518509 0.835294 O\n0.231785 0.528380 0.338457 O\n0.268544 0.071825 0.582473 O\n0.264291 0.090958 0.097234 O\n0.305910 0.742308 0.763887 O\n0.327960 0.764698 0.259071 O\n0.298840 0.960144 0.717227 O\n0.294452 0.993396 0.233380 O\n0.324786 0.755248 0.965548 O\n0.317547 0.778101 0.454095 O\n0.367811 0.509371 0.707339 O\n0.348358 0.511061 0.197574 O\n0.398584 0.149170 0.000562 O\n0.414889 0.142640 0.492912 O\n0.423265 0.331482 0.630019 O\n0.422719 0.313500 0.137980 O\n0.455462 0.209899 0.762583 O\n0.467202 0.196675 0.258352 O\n0.467524 0.672821 0.877584 O\n0.485162 0.701925 0.373986 O\n0.497069 0.530069 0.102107 O\n0.463367 0.561100 0.599589 O\n0.507668 0.891688 0.922518 O\n0.511939 0.913772 0.428361 O\n0.492170 0.418337 0.823095 O\n0.486794 0.387911 0.331801 O\n0.542958 0.065523 0.651311 O\n0.502617 0.030704 0.146120 O\n0.512496 0.206483 0.877421 O\n0.534168 0.164146 0.371296 O\n0.553513 0.693042 0.988043 O\n0.535690 0.708026 0.489862 O\n0.578177 0.834890 0.618617 O\n0.575161 0.811708 0.111493 O\n0.593155 0.655729 0.760211 O\n0.606990 0.645598 0.254690 O\n0.655439 0.008958 0.052399 O\n0.651777 0.015698 0.546218 O\n0.677977 0.278885 0.794254 O\n0.686257 0.267559 0.292850 O\n0.702461 0.480421 0.516702 O\n0.712918 0.488683 0.019755 O\n0.677254 0.262052 0.989456 O\n0.670143 0.254980 0.483963 O\n0.726383 0.569500 0.667476 O\n0.733518 0.581186 0.156474 O\n0.744166 0.018133 0.895149 O\n0.759899 0.027389 0.418277 O\n0.763774 0.976630 0.651182 O\n0.727348 0.968519 0.165810 O\n0.777454 0.417520 0.909387 O\n0.766634 0.411709 0.406122 O\n0.808983 0.752595 0.735457 O\n0.832189 0.728129 0.239859 O\n0.798134 0.532025 0.781165 O\n0.797635 0.498675 0.264404 O\n0.830307 0.748649 0.534358 O\n0.810975 0.732066 0.046902 O\n0.836341 0.984089 0.306156 O\n0.857912 0.988836 0.791298 O\n0.901175 0.339523 0.005924 O\n0.895132 0.334987 0.502153 O\n0.915543 0.181433 0.366274 O\n0.907023 0.184554 0.859174 O\n0.933469 0.296688 0.736872 O\n0.973188 0.294263 0.250476 O\n0.978907 0.821294 0.623609 O\n0.980599 0.831590 0.117812 O\n0.979014 0.969217 0.895914 O\n0.983942 0.960461 0.401091 O\n0.006908 0.604130 0.574965 O\n0.008021 0.604160 0.080283 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Y",
"Hf",
"P",
"O"
],
"chemical_system": "Hf-K-O-P-Y",
"density": 3.6397255656183862,
"density_atomic": 0.06605163156286233,
"volume": 2301.230059023437,
"volume_molar": 9.117323247751479,
"formula_full": "K16 Y8 Hf8 P24 O96",
"formula_reduced": "K2YHf(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1241.8260885300003,
"energy_per_atom": -8.169908477171054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.87408853,
"band_gap": 4.7808,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.077000Z",
"spacegroup": 1
}
]
}