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{
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{
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{
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{
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{
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"structure_string": "Tm1 B12\n1.0\n0.000000 3.735240 3.735240\n3.735240 0.000000 3.735240\n3.735240 3.735240 0.000000\nTm B\n1 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.838006 B\n0.161994 0.500000 0.838006 B\n0.500000 0.161994 0.838006 B\n0.161994 0.838006 0.500000 B\n0.500000 0.838006 0.500000 B\n0.500000 0.838006 0.161994 B\n0.838006 0.161994 0.500000 B\n0.838006 0.500000 0.161994 B\n0.838006 0.500000 0.500000 B\n0.500000 0.500000 0.161994 B\n0.500000 0.161994 0.500000 B\n0.161994 0.500000 0.500000 B\n",
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{
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"created_at": "2022-09-04T14:44:24.495741Z",
"structure_string": "Cu2 B2 Cl2 O8\n1.0\n5.577570 0.000000 0.000000\n0.000000 5.577570 0.000000\n0.000000 0.000000 5.629802\nCu B Cl O\n2 2 2 8\ndirect\n0.000000 0.500000 0.662424 Cu\n0.500000 0.000000 0.337576 Cu\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.500000 B\n0.000000 0.500000 0.187455 Cl\n0.500000 0.000000 0.812545 Cl\n0.088520 0.181895 0.666946 O\n0.911480 0.818105 0.666946 O\n0.588520 0.681895 0.333054 O\n0.411480 0.318105 0.333054 O\n0.181895 0.911480 0.333054 O\n0.818105 0.088520 0.333054 O\n0.681895 0.411480 0.666946 O\n0.318105 0.588520 0.666946 O\n",
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{
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{
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{
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"structure_string": "Pu1 B12\n1.0\n0.000000 3.736270 3.736270\n3.736270 0.000000 3.736270\n3.736270 3.736270 0.000000\nPu B\n1 12\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.838089 B\n0.161911 0.500000 0.838089 B\n0.500000 0.161911 0.838089 B\n0.161911 0.838089 0.500000 B\n0.500000 0.838089 0.500000 B\n0.500000 0.838089 0.161911 B\n0.838089 0.161911 0.500000 B\n0.838089 0.500000 0.161911 B\n0.838089 0.500000 0.500000 B\n0.500000 0.500000 0.161911 B\n0.500000 0.161911 0.500000 B\n0.161911 0.500000 0.500000 B\n",
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"volume_molar": 4.832282372162425,
"formula_full": "Pu1 B12",
"formula_reduced": "PuB12",
"formula_anonymous": "AB12",
"energy": -97.80852031,
"energy_per_atom": -7.523732331538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.80852031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2381566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.472000Z",
"spacegroup": 225
}
]
}