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{
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"structure_string": "Ce1 Ga3 Ni1\n1.0\n3.004285 3.006059 0.000000\n-3.004285 3.006059 0.000000\n0.000000 3.006059 5.074412\nCe Ga Ni\n1 3 1\ndirect\n0.004041 0.004041 0.991917 Ce\n0.754665 0.254665 0.490669 Ga\n0.254665 0.754665 0.490669 Ga\n0.591949 0.591949 0.816101 Ga\n0.363679 0.363679 0.272643 Ni\n",
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{
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{
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{
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"structure_string": "Y2 Pt1 Au1\n1.0\n-5.352810 6.061934 8.446553\n5.352810 -6.061934 8.446553\n5.352810 6.061934 -8.446553\nY Pt Au\n2 1 1\ndirect\n0.000000 0.236974 0.236974 Y\n0.000000 0.763026 0.763026 Y\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
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"structure_string": "Al8 Fe8 O24\n1.0\n5.044116 0.000000 0.000000\n0.000000 8.669206 0.000000\n0.000000 0.000000 9.376979\nAl Fe O\n8 8 24\ndirect\n0.818233 0.836777 0.303332 Al\n0.181767 0.163223 0.803332 Al\n0.681767 0.336777 0.803332 Al\n0.318233 0.663223 0.303332 Al\n0.168772 0.845380 0.002023 Al\n0.831228 0.154620 0.502023 Al\n0.331228 0.345380 0.502023 Al\n0.668772 0.654620 0.002023 Al\n0.667761 0.970867 0.801314 Fe\n0.332239 0.029133 0.301314 Fe\n0.832239 0.470867 0.301314 Fe\n0.167761 0.529133 0.801314 Fe\n0.184255 0.850664 0.581037 Fe\n0.815745 0.149336 0.081037 Fe\n0.315745 0.350664 0.081037 Fe\n0.684255 0.649336 0.581037 Fe\n0.500361 0.825513 0.943500 O\n0.499639 0.174487 0.443500 O\n0.999639 0.325513 0.443500 O\n0.000361 0.674487 0.943500 O\n0.836153 0.831010 0.671856 O\n0.163847 0.168990 0.171856 O\n0.663847 0.331010 0.171856 O\n0.336153 0.668990 0.671856 O\n0.146218 0.834047 0.194634 O\n0.853782 0.165953 0.694634 O\n0.353782 0.334047 0.694634 O\n0.646218 0.665953 0.194634 O\n0.665553 0.992374 0.201606 O\n0.334447 0.007626 0.701606 O\n0.834447 0.492374 0.701606 O\n0.165553 0.507626 0.201606 O\n0.480639 0.820381 0.415902 O\n0.519361 0.179619 0.915902 O\n0.019361 0.320381 0.915902 O\n0.980639 0.679619 0.415902 O\n0.496908 0.510211 0.429166 O\n0.003092 0.010211 0.929166 O\n0.503092 0.489789 0.929166 O\n0.996908 0.989789 0.429166 O\n",
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"structure_string": "Mn6 O4 F8\n1.0\n3.604803 4.555221 0.000000\n-3.604803 4.555221 0.000000\n0.000000 2.444375 6.711967\nMn O F\n6 4 8\ndirect\n0.667188 0.667188 0.836087 Mn\n0.349412 0.349412 0.670491 Mn\n0.650588 0.650588 0.329509 Mn\n0.332812 0.332812 0.163913 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.570659 0.570659 0.627259 O\n0.241058 0.241058 0.960731 O\n0.758942 0.758942 0.039269 O\n0.429341 0.429341 0.372741 O\n0.639824 0.021762 0.673071 F\n0.978238 0.360176 0.326929 F\n0.878843 0.878843 0.305243 F\n0.121157 0.121157 0.694757 F\n0.360176 0.978238 0.326929 F\n0.021762 0.639824 0.673071 F\n0.692573 0.307427 0.000000 F\n0.307427 0.692573 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.110201250208926,
"density_atomic": 0.08165855849122683,
"volume": 220.43004839393376,
"volume_molar": 7.374782106454894,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.56585235,
"energy_per_atom": -7.5314362416666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.11385235,
"band_gap": 0.1108,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0010237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.389000Z",
"spacegroup": 12
}
]
}