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{
"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,
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"formation_energy": null,
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"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-1180959",
"created_at": "2022-09-04T14:44:27.072080Z",
"structure_string": "Pd8 C64 N16 Cl48\n1.0\n11.698421 11.698421 -0.000000\n-0.000000 11.698421 11.698421\n11.698421 0.000000 11.698421\nPd C N Cl\n8 64 16 48\ndirect\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 -0.000000 Pd\n0.710720 0.040353 0.096712 C\n0.652215 0.096712 0.040353 C\n0.040353 0.710720 0.652215 C\n0.096712 0.652215 0.710720 C\n0.040353 0.096712 0.710720 C\n0.096712 0.040353 0.652215 C\n0.710720 0.652215 0.040353 C\n0.652215 0.710720 0.096712 C\n0.096712 0.710720 0.040353 C\n0.040353 0.652215 0.096712 C\n0.652215 0.040353 0.710720 C\n0.710720 0.096712 0.652215 C\n0.289280 0.959647 0.903288 C\n0.347785 0.903288 0.959647 C\n0.959647 0.289280 0.347785 C\n0.903288 0.347785 0.289280 C\n0.959647 0.903288 0.289280 C\n0.903288 0.959647 0.347785 C\n0.289280 0.347785 0.959647 C\n0.347785 0.289280 0.903288 C\n0.903288 0.289280 0.959647 C\n0.959647 0.347785 0.903288 C\n0.347785 0.959647 0.289280 C\n0.289280 0.903288 0.347785 C\n0.596712 0.540353 0.210720 C\n0.540353 0.596712 0.152215 C\n0.152215 0.210720 0.540353 C\n0.210720 0.152215 0.596712 C\n0.210720 0.596712 0.540353 C\n0.152215 0.540353 0.596712 C\n0.540353 0.152215 0.210720 C\n0.596712 0.210720 0.152215 C\n0.540353 0.210720 0.596712 C\n0.596712 0.152215 0.540353 C\n0.210720 0.540353 0.152215 C\n0.152215 0.596712 0.210720 C\n0.403288 0.459647 0.789280 C\n0.459647 0.403288 0.847785 C\n0.847785 0.789280 0.459647 C\n0.789280 0.847785 0.403288 C\n0.789280 0.403288 0.459647 C\n0.847785 0.459647 0.403288 C\n0.459647 0.847785 0.789280 C\n0.403288 0.789280 0.847785 C\n0.459647 0.789280 0.403288 C\n0.403288 0.847785 0.459647 C\n0.789280 0.459647 0.847785 C\n0.847785 0.403288 0.789280 C\n0.339984 0.480049 0.339984 C\n0.339984 0.339984 0.480049 C\n0.480049 0.339984 0.339984 C\n0.339984 0.339984 0.339984 C\n0.660016 0.519951 0.660016 C\n0.660016 0.660016 0.519951 C\n0.519951 0.660016 0.660016 C\n0.660016 0.660016 0.660016 C\n0.839984 0.980049 0.839984 C\n0.980049 0.839984 0.839984 C\n0.839984 0.839984 0.980049 C\n0.839984 0.839984 0.839984 C\n0.160016 0.019951 0.160016 C\n0.019951 0.160016 0.160016 C\n0.160016 0.160016 0.019951 C\n0.160016 0.160016 0.160016 C\n0.375000 0.375000 0.375000 N\n0.625000 0.625000 0.625000 N\n0.875000 0.875000 0.875000 N\n0.125000 0.125000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.625000 N\n0.125000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.625000 0.125000 0.625000 N\n0.375000 0.875000 0.875000 N\n0.875000 0.375000 0.375000 N\n0.875000 0.875000 0.375000 N\n0.375000 0.375000 0.875000 N\n0.875000 0.375000 0.875000 N\n0.375000 0.875000 0.375000 N\n0.323472 0.096917 0.606535 Cl\n0.473076 0.606535 0.096917 Cl\n0.096917 0.323472 0.473076 Cl\n0.606535 0.473076 0.323472 Cl\n0.096917 0.606535 0.323472 Cl\n0.606535 0.096917 0.473076 Cl\n0.323472 0.473076 0.096917 Cl\n0.473076 0.323472 0.606535 Cl\n0.606535 0.323472 0.096917 Cl\n0.096917 0.473076 0.606535 Cl\n0.473076 0.096917 0.323472 Cl\n0.323472 0.606535 0.473076 Cl\n0.676528 0.903083 0.393465 Cl\n0.526924 0.393465 0.903083 Cl\n0.903083 0.676528 0.526924 Cl\n0.393465 0.526924 0.676528 Cl\n0.903083 0.393465 0.676528 Cl\n0.393465 0.903083 0.526924 Cl\n0.676528 0.526924 0.903083 Cl\n0.526924 0.676528 0.393465 Cl\n0.393465 0.676528 0.903083 Cl\n0.903083 0.526924 0.393465 Cl\n0.526924 0.903083 0.676528 Cl\n0.676528 0.393465 0.526924 Cl\n0.106535 0.596917 0.823472 Cl\n0.596917 0.106535 0.973076 Cl\n0.973076 0.823472 0.596917 Cl\n0.823472 0.973076 0.106535 Cl\n0.823472 0.106535 0.596917 Cl\n0.973076 0.596917 0.106535 Cl\n0.596917 0.973076 0.823472 Cl\n0.106535 0.823472 0.973076 Cl\n0.596917 0.823472 0.106535 Cl\n0.106535 0.973076 0.596917 Cl\n0.823472 0.596917 0.973076 Cl\n0.973076 0.106535 0.823472 Cl\n0.893465 0.403083 0.176528 Cl\n0.403083 0.893465 0.026924 Cl\n0.026924 0.176528 0.403083 Cl\n0.176528 0.026924 0.893465 Cl\n0.176528 0.893465 0.403083 Cl\n0.026924 0.403083 0.893465 Cl\n0.403083 0.026924 0.176528 Cl\n0.893465 0.176528 0.026924 Cl\n0.403083 0.176528 0.893465 Cl\n0.893465 0.026924 0.403083 Cl\n0.176528 0.403083 0.026924 Cl\n0.026924 0.893465 0.176528 Cl\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Pd",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Pd",
"density": 1.8389221999461838,
"density_atomic": 0.04247439220012334,
"volume": 3201.9292791576445,
"volume_molar": 14.178285899009316,
"formula_full": "Pd8 C64 N16 Cl48",
"formula_reduced": "PdC8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -699.00803308,
"energy_per_atom": -5.139764949117647,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -663.7600330799999,
"band_gap": 0.1277000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9876761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.045000Z",
"spacegroup": 228
},
{
"id": "mp-24198",
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