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{
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{
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{
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"structure_string": "Li1 Nb2 Te4 Cl10 O1\n1.0\n6.852966 -0.035757 0.412078\n2.344094 8.422203 1.549343\n-0.231383 0.062719 9.629766\nLi Nb Te Cl O\n1 2 4 10 1\ndirect\n0.209343 0.069943 0.415796 Li\n0.524528 0.645601 0.635808 Nb\n0.481742 0.372927 0.372421 Nb\n0.201100 0.891911 0.141027 Te\n0.092814 0.188884 0.978372 Te\n0.905448 0.807453 0.010641 Te\n0.816922 0.096449 0.834873 Te\n0.415493 0.166778 0.224779 Cl\n0.369042 0.492869 0.805923 Cl\n0.811539 0.191331 0.425869 Cl\n0.148415 0.527034 0.294733 Cl\n0.615556 0.498824 0.171703 Cl\n0.337820 0.213088 0.559909 Cl\n0.850772 0.476756 0.708235 Cl\n0.664652 0.794252 0.452430 Cl\n0.190514 0.814800 0.558649 Cl\n0.543883 0.819186 0.797783 Cl\n0.505602 0.503344 0.496762 O\n",
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{
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"created_at": "2022-09-04T14:43:05.959325Z",
"structure_string": "Cs2 K1 Sc1 Br6\n1.0\n0.000000 5.835740 5.835740\n5.835740 0.000000 5.835740\n5.835740 5.835740 0.000000\nCs K Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.771519 0.228481 0.228481 Br\n0.228481 0.228481 0.771519 Br\n0.228481 0.771519 0.771519 Br\n0.228481 0.771519 0.228481 Br\n0.771519 0.228481 0.771519 Br\n0.771519 0.771519 0.228481 Br\n",
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{
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"created_at": "2022-09-04T14:43:05.963184Z",
"structure_string": "H4 S8 N4 Cl8 O16\n1.0\n10.209343 0.000000 0.000000\n0.000000 7.897775 0.000000\n0.000000 3.214840 8.990627\nH S N Cl O\n4 8 4 8 16\ndirect\n0.732618 0.869415 0.342539 H\n0.232618 0.130585 0.157461 H\n0.267382 0.130585 0.657461 H\n0.767382 0.869415 0.842539 H\n0.698299 0.079123 0.107258 S\n0.198299 0.920877 0.392742 S\n0.301701 0.920877 0.892742 S\n0.801701 0.079123 0.607258 S\n0.770307 0.690386 0.198986 S\n0.270307 0.309614 0.301014 S\n0.229693 0.309614 0.801014 S\n0.729693 0.690386 0.698986 S\n0.740337 0.880660 0.231959 N\n0.240337 0.119340 0.268041 N\n0.259663 0.119340 0.768041 N\n0.759663 0.880660 0.731959 N\n0.872354 0.211453 0.066407 Cl\n0.372354 0.788547 0.433593 Cl\n0.127646 0.788547 0.933593 Cl\n0.627646 0.211453 0.566407 Cl\n0.589996 0.597727 0.175075 Cl\n0.089996 0.402273 0.324925 Cl\n0.410004 0.402273 0.824925 Cl\n0.910004 0.597727 0.675075 Cl\n0.616410 0.166085 0.183368 O\n0.116410 0.833915 0.316632 O\n0.383590 0.833915 0.816632 O\n0.883590 0.166085 0.683368 O\n0.659279 0.050380 0.972852 O\n0.159279 0.949620 0.527148 O\n0.340721 0.949620 0.027148 O\n0.840721 0.050380 0.472852 O\n0.825465 0.570089 0.333295 O\n0.325465 0.429911 0.166705 O\n0.174535 0.429911 0.666705 O\n0.674535 0.570089 0.833295 O\n0.836163 0.732097 0.058523 O\n0.336163 0.267903 0.441477 O\n0.163837 0.267903 0.941477 O\n0.663837 0.732097 0.558523 O\n",
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{
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{
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"formula_full": "Pb4 Cl2 O2 F2",
"formula_reduced": "Pb2ClOF",
"formula_anonymous": "ABCD2",
"energy": -51.564914470000005,
"energy_per_atom": -5.1564914470000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.03891447,
"band_gap": 2.5689999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.487000Z",
"spacegroup": 67
}
]
}