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{
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{
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{
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{
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"structure_string": "Sm8 Cu4 As12 O4\n1.0\n3.991376 0.000000 0.000000\n0.000000 3.999568 0.000000\n0.000000 0.000000 34.822541\nSm Cu As O\n8 4 12 4\ndirect\n0.750000 0.751232 0.966883 Sm\n0.250000 0.251232 0.533117 Sm\n0.750000 0.748768 0.466883 Sm\n0.250000 0.248768 0.033117 Sm\n0.250000 0.307973 0.824177 Sm\n0.750000 0.807973 0.675823 Sm\n0.250000 0.192027 0.324177 Sm\n0.750000 0.692027 0.175823 Sm\n0.250000 0.808380 0.750036 Cu\n0.750000 0.308380 0.749964 Cu\n0.250000 0.691620 0.250036 Cu\n0.750000 0.191620 0.249964 Cu\n0.250000 0.830992 0.892979 As\n0.750000 0.330992 0.607021 As\n0.250000 0.669008 0.392979 As\n0.750000 0.169008 0.107021 As\n0.750000 0.251288 0.894095 As\n0.250000 0.751288 0.605905 As\n0.750000 0.248712 0.394095 As\n0.250000 0.748712 0.105905 As\n0.250000 0.309052 0.705477 As\n0.750000 0.809052 0.794523 As\n0.250000 0.190948 0.205477 As\n0.750000 0.690948 0.294523 As\n0.750000 0.251299 0.000135 O\n0.250000 0.751299 0.499865 O\n0.750000 0.248701 0.500135 O\n0.250000 0.748701 0.999865 O\n",
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{
"id": "mp-1005789",
"created_at": "2022-09-04T14:39:41.369731Z",
"structure_string": "Sm4 Ga18 Co6\n1.0\n3.723862 -6.402199 0.000000\n3.723862 6.402199 0.000000\n0.000000 0.000000 9.508599\nSm Ga Co\n4 18 6\ndirect\n0.503005 0.831252 0.250000 Sm\n0.496995 0.168748 0.750000 Sm\n0.168748 0.496995 0.750000 Sm\n0.831252 0.503005 0.250000 Sm\n0.163137 0.951242 0.250000 Ga\n0.836863 0.048758 0.750000 Ga\n0.048758 0.836863 0.750000 Ga\n0.951242 0.163137 0.250000 Ga\n0.623393 0.623393 0.750000 Ga\n0.376607 0.376607 0.250000 Ga\n0.165372 0.165372 0.555264 Ga\n0.834628 0.834628 0.055264 Ga\n0.834628 0.834628 0.444736 Ga\n0.165372 0.165372 0.944736 Ga\n0.501868 0.834414 0.571195 Ga\n0.498132 0.165586 0.071195 Ga\n0.165586 0.498132 0.428805 Ga\n0.834414 0.501868 0.928805 Ga\n0.498132 0.165586 0.428805 Ga\n0.501868 0.834414 0.928805 Ga\n0.834414 0.501868 0.571195 Ga\n0.165586 0.498132 0.071195 Ga\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.170735 0.829265 0.500000 Co\n0.829265 0.170735 0.000000 Co\n0.829265 0.170735 0.500000 Co\n0.170735 0.829265 0.000000 Co\n",
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{
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.582000Z",
"spacegroup": 14
},
{
"id": "mp-1005753",
"created_at": "2022-09-04T14:39:23.871938Z",
"structure_string": "Sm4 Al2 Ge12\n1.0\n4.345068 4.184567 0.000000\n-4.345068 4.184567 0.000000\n0.000000 2.182874 10.392633\nSm Al Ge\n4 2 12\ndirect\n0.665263 0.159787 0.338826 Sm\n0.840213 0.334737 0.661174 Sm\n0.334737 0.840213 0.661174 Sm\n0.159787 0.665263 0.338826 Sm\n0.198716 0.198716 0.198964 Al\n0.801284 0.801284 0.801036 Al\n0.504774 0.933509 0.116734 Ge\n0.066491 0.495226 0.883266 Ge\n0.495226 0.066491 0.883266 Ge\n0.933509 0.504774 0.116734 Ge\n0.636140 0.636140 0.411747 Ge\n0.363860 0.363860 0.588253 Ge\n0.851945 0.851945 0.559669 Ge\n0.148055 0.148055 0.440331 Ge\n0.509145 0.509145 0.116981 Ge\n0.490855 0.490855 0.883019 Ge\n0.930096 0.930096 0.116663 Ge\n0.069904 0.069904 0.883337 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Sm",
"density": 6.7097922207502965,
"density_atomic": 0.04762881922650601,
"volume": 377.9224488937736,
"volume_molar": 12.643901020012283,
"formula_full": "Sm4 Al2 Ge12",
"formula_reduced": "Sm2AlGe6",
"formula_anonymous": "AB2C6",
"energy": -89.73417075,
"energy_per_atom": -4.985231708333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.73417075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.634000Z",
"spacegroup": 12
}
]
}