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{
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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": "Ho8 B16 Ru16\n1.0\n8.267923 0.000000 0.000000\n0.000000 8.267923 0.000000\n-4.133962 -4.133962 10.846587\nHo B Ru\n8 16 16\ndirect\n0.125000 0.375000 0.250000 Ho\n0.125000 0.875000 0.250000 Ho\n0.125000 0.875000 0.750000 Ho\n0.625000 0.375000 0.250000 Ho\n0.625000 0.875000 0.750000 Ho\n0.625000 0.875000 0.250000 Ho\n0.625000 0.375000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.356729 0.365517 0.581934 B\n0.225205 0.216418 0.581934 B\n0.466418 0.106729 0.081934 B\n0.393271 0.033582 0.918066 B\n0.893271 0.384483 0.918066 B\n0.615517 0.975205 0.081934 B\n0.524795 0.884483 0.918066 B\n0.024795 0.533582 0.918066 B\n0.283582 0.274795 0.418066 B\n0.783582 0.643271 0.418066 B\n0.134483 0.143271 0.418066 B\n0.634483 0.774795 0.418066 B\n0.856729 0.716418 0.581934 B\n0.725205 0.865517 0.581934 B\n0.115517 0.606729 0.081934 B\n0.966418 0.475205 0.081934 B\n0.541589 0.269302 0.490626 Ru\n0.949037 0.221323 0.490626 Ru\n0.471323 0.291589 0.990626 Ru\n0.208411 0.028677 0.009374 Ru\n0.708411 0.480698 0.009374 Ru\n0.519302 0.699037 0.990626 Ru\n0.800963 0.980698 0.009374 Ru\n0.300963 0.528677 0.009374 Ru\n0.278677 0.550963 0.509374 Ru\n0.778677 0.458411 0.509374 Ru\n0.230698 0.958411 0.509374 Ru\n0.730698 0.050963 0.509374 Ru\n0.041589 0.721323 0.490626 Ru\n0.449037 0.769302 0.490626 Ru\n0.019302 0.791589 0.990626 Ru\n0.971323 0.199037 0.990626 Ru\n",
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{
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{
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.435737455294649,
"density_atomic": 0.08960361954366722,
"volume": 200.88474206366098,
"volume_molar": 6.720867740242552,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.4026317,
"energy_per_atom": -7.74459065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.2756317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0002589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.059000Z",
"spacegroup": 1
}
]
}