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{
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{
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{
"id": "mp-1106048",
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"structure_string": "Ce2 B8 Rh8\n1.0\n5.351706 0.000000 0.000000\n0.000000 5.351706 0.000000\n0.000000 0.000000 7.507484\nCe B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.832672 0.500000 0.151205 B\n0.167328 0.500000 0.151205 B\n0.000000 0.332672 0.651205 B\n0.000000 0.667328 0.651205 B\n0.667328 0.000000 0.348795 B\n0.332672 0.000000 0.348795 B\n0.500000 0.167328 0.848795 B\n0.500000 0.832672 0.848795 B\n0.248896 0.500000 0.855064 Rh\n0.751104 0.500000 0.855064 Rh\n0.000000 0.748896 0.355064 Rh\n0.000000 0.251104 0.355064 Rh\n0.251104 0.000000 0.644936 Rh\n0.748896 0.000000 0.644936 Rh\n0.500000 0.751104 0.144936 Rh\n0.500000 0.248896 0.144936 Rh\n",
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{
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"structure_string": "Ce2 Br2 O2\n1.0\n4.015234 0.000000 0.000000\n0.000000 4.015234 0.000000\n0.000000 0.000000 8.193977\nCe Br O\n2 2 2\ndirect\n0.000000 0.500000 0.149197 Ce\n0.500000 0.000000 0.850803 Ce\n0.000000 0.500000 0.655276 Br\n0.500000 0.000000 0.344724 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Ce2 B4 Ru4\n1.0\n0.000000 4.480910 5.004829\n3.290843 0.000000 5.004829\n3.290843 4.480910 0.000000\nCe B Ru\n2 4 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.566344 0.933656 0.566344 B\n0.933656 0.566344 0.933656 B\n0.316344 0.683656 0.316344 B\n0.683656 0.316344 0.683656 B\n0.611940 0.611940 0.888060 Ru\n0.888060 0.888060 0.611940 Ru\n0.361940 0.361940 0.638060 Ru\n0.638060 0.638060 0.361940 Ru\n",
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{
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"structure_string": "Ce4 B16 Ru16\n1.0\n-3.757956 3.757956 7.591259\n3.757956 -3.757956 7.591259\n3.757956 3.757956 -7.591259\nCe B Ru\n4 16 16\ndirect\n0.250000 0.250000 0.000000 Ce\n0.750000 0.750000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.226128 0.914311 0.976167 B\n0.726128 0.749962 0.311817 B\n0.164311 0.976128 0.476167 B\n0.664311 0.188145 0.188183 B\n0.523872 0.335689 0.523833 B\n0.023872 0.500038 0.188183 B\n0.585689 0.273872 0.023833 B\n0.085689 0.061855 0.311817 B\n0.438145 0.414311 0.688183 B\n0.938145 0.249962 0.023833 B\n0.999962 0.476128 0.811817 B\n0.499962 0.688145 0.523833 B\n0.311855 0.835689 0.811817 B\n0.811855 0.000038 0.476167 B\n0.750038 0.773872 0.688183 B\n0.250038 0.561855 0.976167 B\n0.540737 0.074293 0.237735 Ru\n0.040737 0.803002 0.466445 Ru\n0.324293 0.290737 0.737735 Ru\n0.824293 0.086558 0.033555 Ru\n0.209263 0.175707 0.262265 Ru\n0.709263 0.446998 0.033555 Ru\n0.425707 0.959263 0.762265 Ru\n0.925707 0.163442 0.466445 Ru\n0.336558 0.574293 0.533555 Ru\n0.836558 0.303002 0.762265 Ru\n0.053002 0.790737 0.966445 Ru\n0.553002 0.586558 0.262265 Ru\n0.413442 0.675707 0.966445 Ru\n0.913442 0.946998 0.737735 Ru\n0.696998 0.459263 0.533555 Ru\n0.196998 0.663442 0.237735 Ru\n",
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{
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{
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{
"id": "mp-1191020",
"created_at": "2022-09-04T14:42:20.436650Z",
"structure_string": "Ce1 C8 N4 Cl4 O6\n1.0\n-4.088302 4.088302 5.842632\n4.088302 -4.088302 5.842632\n4.088302 4.088302 -5.842632\nCe C N Cl O\n1 8 4 4 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.677601 0.321662 0.644061 C\n0.677601 0.033540 0.355939 C\n0.678338 0.322399 0.355939 C\n0.966460 0.322399 0.644061 C\n0.360938 0.943804 0.582867 C\n0.360938 0.778071 0.417133 C\n0.056196 0.639062 0.417133 C\n0.221929 0.639062 0.582867 C\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.736680 0.736680 0.000000 N\n0.263320 0.263320 0.000000 N\n0.228397 0.771603 0.000000 Cl\n0.771603 0.228397 0.000000 Cl\n0.228397 0.228397 0.456793 Cl\n0.771603 0.771603 0.543207 Cl\n0.800272 0.668040 0.867768 O\n0.800272 0.932504 0.132232 O\n0.331960 0.199728 0.132232 O\n0.067496 0.199728 0.867768 O\n0.633848 0.633848 0.000000 O\n0.366152 0.366152 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ce",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Ce-Cl-N-O",
"density": 2.2532047484155533,
"density_atomic": 0.05888075539230578,
"volume": 390.61998859826986,
"volume_molar": 10.227689369601636,
"formula_full": "Ce1 C8 N4 Cl4 O6",
"formula_reduced": "CeC8N4(Cl2O3)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -135.09127238,
"energy_per_atom": -5.87353358173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.06927238000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.112000Z",
"spacegroup": 119
}
]
}