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{
"count": 146323,
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{
"id": "mp-1196489",
"created_at": "2022-09-04T14:42:54.694222Z",
"structure_string": "Te8 Br48 N16\n1.0\n0.000000 12.645876 12.645876\n12.645876 0.000000 12.645876\n12.645876 12.645876 0.000000\nTe Br N\n8 48 16\ndirect\n0.875000 0.375000 0.375000 Te\n0.375000 0.875000 0.375000 Te\n0.375000 0.375000 0.875000 Te\n0.375000 0.375000 0.375000 Te\n0.375000 0.875000 0.875000 Te\n0.875000 0.875000 0.375000 Te\n0.875000 0.375000 0.875000 Te\n0.875000 0.875000 0.875000 Te\n0.976038 0.475866 0.292657 Br\n0.475866 0.976038 0.255440 Br\n0.292657 0.255440 0.976038 Br\n0.255440 0.292657 0.475866 Br\n0.475866 0.292657 0.976038 Br\n0.976038 0.255440 0.475866 Br\n0.255440 0.976038 0.292657 Br\n0.292657 0.475866 0.255440 Br\n0.292657 0.976038 0.475866 Br\n0.255440 0.475866 0.976038 Br\n0.976038 0.292657 0.255440 Br\n0.475866 0.255440 0.292657 Br\n0.773962 0.274134 0.457343 Br\n0.274134 0.773962 0.494560 Br\n0.457343 0.494560 0.773962 Br\n0.494560 0.457343 0.274134 Br\n0.274134 0.457343 0.773962 Br\n0.773962 0.494560 0.274134 Br\n0.494560 0.773962 0.457343 Br\n0.457343 0.274134 0.494560 Br\n0.457343 0.773962 0.274134 Br\n0.494560 0.274134 0.773962 Br\n0.773962 0.457343 0.494560 Br\n0.274134 0.494560 0.457343 Br\n0.476038 0.792657 0.975866 Br\n0.975866 0.755440 0.476038 Br\n0.792657 0.476038 0.755440 Br\n0.755440 0.975866 0.792657 Br\n0.975866 0.476038 0.792657 Br\n0.476038 0.975866 0.755440 Br\n0.755440 0.792657 0.476038 Br\n0.792657 0.755440 0.975866 Br\n0.792657 0.975866 0.476038 Br\n0.755440 0.476038 0.975866 Br\n0.476038 0.755440 0.792657 Br\n0.975866 0.792657 0.755440 Br\n0.273962 0.957343 0.774134 Br\n0.774134 0.994560 0.273962 Br\n0.957343 0.273962 0.994560 Br\n0.994560 0.774134 0.957343 Br\n0.774134 0.273962 0.957343 Br\n0.273962 0.774134 0.994560 Br\n0.994560 0.957343 0.273962 Br\n0.957343 0.994560 0.774134 Br\n0.957343 0.774134 0.273962 Br\n0.994560 0.273962 0.774134 Br\n0.273962 0.994560 0.957343 Br\n0.774134 0.957343 0.994560 Br\n0.250000 0.250000 0.250000 N\n0.500000 0.500000 0.500000 N\n0.750000 0.750000 0.750000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.250000 0.250000 0.750000 N\n0.750000 0.750000 0.250000 N\n0.250000 0.750000 0.250000 N\n0.750000 0.250000 0.750000 N\n0.750000 0.250000 0.250000 N\n0.250000 0.750000 0.750000 N\n",
"nsites": 72,
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"elements": [
"Te",
"Br",
"N"
],
"chemical_system": "Br-N-Te",
"density": 2.0857470368500675,
"density_atomic": 0.017801464960968034,
"volume": 4044.6109439795614,
"volume_molar": 33.8294672556686,
"formula_full": "Te8 Br48 N16",
"formula_reduced": "Te(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -190.04500088,
"energy_per_atom": -2.639513901111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.63700088,
"band_gap": 0.3281,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.8277854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.329000Z",
"spacegroup": 228
},
{
"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 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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": [
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"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,
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"band_gap": 2.4999,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:19.215000Z",
"spacegroup": 228
},
{
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