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{
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"structure_string": "Ca12 Mg8 As12 O48\n1.0\n-6.301450 6.301450 6.301450\n6.301450 -6.301450 6.301450\n6.301450 6.301450 -6.301450\nCa Mg As O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250000 0.625000 0.375000 As\n0.750000 0.375000 0.625000 As\n0.750000 0.875000 0.125000 As\n0.375000 0.250000 0.625000 As\n0.625000 0.750000 0.375000 As\n0.250000 0.125000 0.875000 As\n0.125000 0.750000 0.875000 As\n0.875000 0.250000 0.125000 As\n0.625000 0.375000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.875000 0.125000 0.750000 As\n0.125000 0.875000 0.250000 As\n0.482822 0.379156 0.291921 O\n0.517178 0.620844 0.708079 O\n0.587235 0.190901 0.208079 O\n0.912765 0.120844 0.603666 O\n0.291921 0.482822 0.379156 O\n0.309099 0.912765 0.291921 O\n0.412765 0.809099 0.791921 O\n0.087235 0.879156 0.396334 O\n0.708079 0.517178 0.620844 O\n0.690901 0.087235 0.708079 O\n0.017178 0.309099 0.896334 O\n0.208079 0.587235 0.190901 O\n0.120844 0.017178 0.208079 O\n0.982822 0.690901 0.103666 O\n0.791921 0.412765 0.809099 O\n0.879156 0.982822 0.791921 O\n0.603666 0.912765 0.120844 O\n0.190901 0.482822 0.603666 O\n0.396334 0.087235 0.879156 O\n0.809099 0.517178 0.396334 O\n0.896334 0.017178 0.309099 O\n0.379156 0.587235 0.896334 O\n0.103666 0.982822 0.690901 O\n0.620844 0.412765 0.103666 O\n0.379156 0.291921 0.482822 O\n0.587235 0.896334 0.379156 O\n0.620844 0.708079 0.517178 O\n0.412765 0.103666 0.620844 O\n0.120844 0.603666 0.912765 O\n0.017178 0.208079 0.120844 O\n0.879156 0.396334 0.087235 O\n0.982822 0.791921 0.879156 O\n0.309099 0.896334 0.017178 O\n0.912765 0.291921 0.309099 O\n0.690901 0.103666 0.982822 O\n0.087235 0.708079 0.690901 O\n0.190901 0.208079 0.587235 O\n0.482822 0.603666 0.190901 O\n0.809099 0.791921 0.412765 O\n0.517178 0.396334 0.809099 O\n0.291921 0.309099 0.912765 O\n0.708079 0.690901 0.087235 O\n0.208079 0.120844 0.017178 O\n0.791921 0.879156 0.982822 O\n0.896334 0.379156 0.587235 O\n0.103666 0.620844 0.412765 O\n0.603666 0.190901 0.482822 O\n0.396334 0.809099 0.517178 O\n",
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{
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"structure_string": "Zn12 Si12 Sn8 O48\n1.0\n-6.179540 6.179540 6.179540\n6.179540 -6.179540 6.179540\n6.179540 6.179540 -6.179540\nZn Si Sn O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.586538 0.889734 0.376234 O\n0.376234 0.586538 0.889734 O\n0.289696 0.303196 0.913462 O\n0.486500 0.610266 0.196804 O\n0.303196 0.889734 0.013500 O\n0.123766 0.013500 0.210304 O\n0.376234 0.289696 0.486500 O\n0.889734 0.376234 0.586538 O\n0.196804 0.210304 0.586538 O\n0.486500 0.376234 0.289696 O\n0.889734 0.013500 0.303196 O\n0.610266 0.913462 0.123766 O\n0.913462 0.123766 0.610266 O\n0.289696 0.486500 0.376234 O\n0.586538 0.196804 0.210304 O\n0.210304 0.586538 0.196804 O\n0.013500 0.303196 0.889734 O\n0.913462 0.289696 0.303196 O\n0.013500 0.210304 0.123766 O\n0.803196 0.789696 0.413462 O\n0.196804 0.486500 0.610266 O\n0.610266 0.196804 0.486500 O\n0.210304 0.123766 0.013500 O\n0.123766 0.610266 0.913462 O\n0.413462 0.110266 0.623766 O\n0.623766 0.413462 0.110266 O\n0.710304 0.696804 0.086538 O\n0.513500 0.389734 0.803196 O\n0.696804 0.110266 0.986500 O\n0.876234 0.986500 0.789696 O\n0.623766 0.710304 0.513500 O\n0.110266 0.623766 0.413462 O\n0.876234 0.389734 0.086538 O\n0.789696 0.876234 0.986500 O\n0.389734 0.803196 0.513500 O\n0.696804 0.086538 0.710304 O\n0.803196 0.513500 0.389734 O\n0.986500 0.789696 0.876234 O\n0.086538 0.710304 0.696804 O\n0.986500 0.696804 0.110266 O\n0.789696 0.413462 0.803196 O\n0.413462 0.803196 0.789696 O\n0.710304 0.513500 0.623766 O\n0.086538 0.876234 0.389734 O\n0.389734 0.086538 0.876234 O\n0.110266 0.986500 0.696804 O\n0.513500 0.623766 0.710304 O\n0.303196 0.913462 0.289696 O\n",
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O\n0.535102 0.899618 0.565967 O\n0.934033 0.464898 0.399618 O\n0.434033 0.035102 0.600382 O\n0.065967 0.964898 0.100382 O\n0.565967 0.535102 0.899618 O\n0.600382 0.065967 0.535102 O\n0.399618 0.565967 0.964898 O\n0.899618 0.934033 0.035102 O\n0.100382 0.434033 0.464898 O\n0.535102 0.600382 0.065967 O\n0.964898 0.399618 0.565967 O\n0.035102 0.899618 0.934033 O\n0.464898 0.100382 0.434033 O\n0.065967 0.535102 0.600382 O\n0.565967 0.964898 0.399618 O\n0.934033 0.035102 0.899618 O\n0.434033 0.464898 0.100382 O\n0.342499 0.056720 0.338427 O\n0.657501 0.556720 0.161573 O\n0.157501 0.943280 0.838427 O\n0.842499 0.443280 0.661573 O\n0.338427 0.342499 0.056720 O\n0.161573 0.657501 0.556720 O\n0.838427 0.157501 0.943280 O\n0.661573 0.842499 0.443280 O\n0.056720 0.338427 0.342499 O\n0.556720 0.161573 0.657501 O\n0.943280 0.838427 0.157501 O\n0.443280 0.661573 0.842499 O\n0.657501 0.943280 0.661573 O\n0.342499 0.443280 0.838427 O\n0.842499 0.056720 0.161573 O\n0.157501 0.556720 0.338427 O\n0.661573 0.657501 0.943280 O\n0.838427 0.342499 0.443280 O\n0.161573 0.842499 0.056720 O\n0.338427 0.157501 0.556720 O\n0.943280 0.661573 0.657501 O\n0.443280 0.838427 0.342499 O\n0.056720 0.161573 0.842499 O\n0.556720 0.338427 0.157501 O\n0.208823 0.946457 0.170132 O\n0.791177 0.446457 0.329868 O\n0.291177 0.053543 0.670132 O\n0.708823 0.553543 0.829868 O\n0.170132 0.208823 0.946457 O\n0.329868 0.791177 0.446457 O\n0.670132 0.291177 0.053543 O\n0.829868 0.708823 0.553543 O\n0.946457 0.170132 0.208823 O\n0.446457 0.329868 0.791177 O\n0.053543 0.670132 0.291177 O\n0.553543 0.829868 0.708823 O\n0.791177 0.053543 0.829868 O\n0.208823 0.553543 0.670132 O\n0.708823 0.946457 0.329868 O\n0.291177 0.446457 0.170132 O\n0.829868 0.791177 0.053543 O\n0.670132 0.208823 0.553543 O\n0.329868 0.708823 0.946457 O\n0.170132 0.291177 0.446457 O\n0.053543 0.829868 0.791177 O\n0.553543 0.670132 0.208823 O\n0.946457 0.329868 0.708823 O\n0.446457 0.170132 0.291177 O\n",
"nsites": 320,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2082.14070676,
"band_gap": 3.8362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
"spacegroup": 205
}
]
}