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{
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{
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{
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"structure_string": "Th6 Fe1 Br15\n1.0\n-5.814514 5.814514 5.814514\n5.814514 -5.814514 5.814514\n5.814514 5.814514 -5.814514\nTh Fe Br\n6 1 15\ndirect\n0.238101 0.000000 0.238101 Th\n0.238101 0.238101 0.000000 Th\n0.761899 0.000000 0.761899 Th\n0.000000 0.238101 0.238101 Th\n0.000000 0.761899 0.761899 Th\n0.761899 0.761899 0.000000 Th\n0.000000 0.000000 0.000000 Fe\n0.000000 0.747605 0.252395 Br\n0.252395 0.747605 0.000000 Br\n0.495210 0.747605 0.747605 Br\n0.000000 0.252395 0.747605 Br\n0.747605 0.000000 0.252395 Br\n0.252395 0.504790 0.252395 Br\n0.747605 0.252395 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.252395 0.252395 0.504790 Br\n0.747605 0.495210 0.747605 Br\n0.747605 0.747605 0.495210 Br\n0.504790 0.252395 0.252395 Br\n0.252395 0.000000 0.747605 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n",
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{
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{
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{
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{
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"energy_uncorrected": -69.27980572,
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"updated_at": "2021-11-28T01:34:57.496000Z",
"spacegroup": 229
},
{
"id": "mp-1208385",
"created_at": "2022-09-04T14:40:37.394832Z",
"structure_string": "Th6 Ni1 Br15\n1.0\n-5.902643 5.902643 5.902643\n5.902643 -5.902643 5.902643\n5.902643 5.902643 -5.902643\nTh Ni Br\n6 1 15\ndirect\n0.000000 0.239066 0.239066 Th\n0.000000 0.760934 0.760934 Th\n0.239066 0.000000 0.239066 Th\n0.760934 0.000000 0.760934 Th\n0.239066 0.239066 0.000000 Th\n0.760934 0.760934 0.000000 Th\n0.000000 0.000000 0.000000 Ni\n0.497586 0.248793 0.248793 Br\n0.502414 0.751207 0.751207 Br\n0.000000 0.248793 0.751207 Br\n0.000000 0.751207 0.248793 Br\n0.248793 0.497586 0.248793 Br\n0.751207 0.000000 0.248793 Br\n0.751207 0.502414 0.751207 Br\n0.248793 0.000000 0.751207 Br\n0.248793 0.248793 0.497586 Br\n0.751207 0.751207 0.502414 Br\n0.751207 0.248793 0.000000 Br\n0.248793 0.751207 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ni",
"Br"
],
"chemical_system": "Br-Ni-Th",
"density": 5.348235080143441,
"density_atomic": 0.026743801345857476,
"volume": 822.6205286036394,
"volume_molar": 22.51789370598511,
"formula_full": "Th6 Ni1 Br15",
"formula_reduced": "Th6NiBr15",
"formula_anonymous": "AB6C15",
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"updated_at": "2021-11-28T01:35:05.492000Z",
"spacegroup": 229
},
{
"id": "mp-865440",
"created_at": "2022-09-04T14:40:32.463310Z",
"structure_string": "U6 Co12 Ge4 C1\n1.0\n-4.340771 4.340771 4.340771\n4.340771 -4.340771 4.340771\n4.340771 4.340771 -4.340771\nU Co Ge C\n6 12 4 1\ndirect\n0.000000 0.279265 0.279265 U\n0.000000 0.720735 0.720735 U\n0.279265 0.000000 0.279265 U\n0.279265 0.279265 0.000000 U\n0.720735 0.000000 0.720735 U\n0.720735 0.720735 0.000000 U\n0.702112 0.351056 0.351056 Co\n0.000000 0.351056 0.648944 Co\n0.297888 0.648944 0.648944 Co\n0.000000 0.648944 0.351056 Co\n0.351056 0.702112 0.351056 Co\n0.351056 0.351056 0.702112 Co\n0.351056 0.000000 0.648944 Co\n0.351056 0.648944 0.000000 Co\n0.648944 0.000000 0.351056 Co\n0.648944 0.648944 0.297888 Co\n0.648944 0.297888 0.648944 Co\n0.648944 0.351056 0.000000 Co\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 C\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"Co",
"Ge",
"C"
],
"chemical_system": "C-Co-Ge-U",
"density": 12.374052080845715,
"density_atomic": 0.07030192544935092,
"volume": 327.16031393152053,
"volume_molar": 8.56611070252785,
"formula_full": "U6 Co12 Ge4 C1",
"formula_reduced": "U6Co12Ge4C",
"formula_anonymous": "AB4C6D12",
"energy": -188.9961187,
"energy_per_atom": -8.217222552173913,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -188.9961187,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.793000Z",
"spacegroup": 229
}
]
}