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{
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{
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{
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{
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"structure_string": "Rb4 Bi8 Se14\n1.0\n4.260752 0.000000 0.000000\n0.000000 13.232390 0.000000\n0.000000 0.748504 15.361617\nRb Bi Se\n4 8 14\ndirect\n0.250000 0.565660 0.812804 Rb\n0.750000 0.434340 0.187196 Rb\n0.750000 0.818544 0.629643 Rb\n0.250000 0.181456 0.370357 Rb\n0.250000 0.835614 0.278776 Bi\n0.750000 0.164386 0.721224 Bi\n0.750000 0.609967 0.431234 Bi\n0.250000 0.390033 0.568766 Bi\n0.750000 0.727908 0.048540 Bi\n0.250000 0.272092 0.951460 Bi\n0.250000 0.941630 0.876141 Bi\n0.750000 0.058370 0.123859 Bi\n0.250000 0.590073 0.035686 Se\n0.750000 0.409927 0.964314 Se\n0.750000 0.994653 0.302100 Se\n0.250000 0.005347 0.697900 Se\n0.750000 0.691604 0.241447 Se\n0.250000 0.308396 0.758553 Se\n0.750000 0.787602 0.858390 Se\n0.250000 0.212398 0.141610 Se\n0.250000 0.904769 0.084782 Se\n0.750000 0.095231 0.915218 Se\n0.250000 0.762067 0.459528 Se\n0.750000 0.237933 0.540472 Se\n0.250000 0.459314 0.388373 Se\n0.750000 0.540686 0.611627 Se\n",
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{
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"density_atomic": 0.08387024777004233,
"volume": 107.30861347490517,
"volume_molar": 7.180306390070129,
"formula_full": "Cr3 Si6",
"formula_reduced": "CrSi2",
"formula_anonymous": "AB2",
"energy": -64.31871737,
"energy_per_atom": -7.146524152222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.74471737,
"band_gap": 0.3638999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.203000Z",
"spacegroup": 181
}
]
}