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{
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{
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{
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{
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"structure_string": "Ba2 Y8 Si10 O34\n1.0\n20.029542 0.000000 0.000000\n0.000000 5.595465 0.000000\n0.000000 1.995077 6.656800\nBa Y Si O\n2 8 10 34\ndirect\n0.750000 0.755763 0.809599 Ba\n0.250000 0.244237 0.190401 Ba\n0.538775 0.698240 0.117459 Y\n0.038775 0.301760 0.882541 Y\n0.461225 0.301760 0.882541 Y\n0.961225 0.698240 0.117459 Y\n0.658167 0.352308 0.481805 Y\n0.158167 0.647692 0.518195 Y\n0.341833 0.647692 0.518195 Y\n0.841833 0.352308 0.481805 Y\n0.750000 0.936572 0.280987 Si\n0.250000 0.063428 0.719013 Si\n0.635742 0.228662 0.007955 Si\n0.135742 0.771338 0.992045 Si\n0.364258 0.771338 0.992045 Si\n0.864258 0.228662 0.007955 Si\n0.560736 0.803839 0.594795 Si\n0.060736 0.196161 0.405205 Si\n0.439264 0.196161 0.405205 Si\n0.939264 0.803839 0.594795 Si\n0.750000 0.132926 0.416357 O\n0.250000 0.867074 0.583643 O\n0.750000 0.644060 0.417749 O\n0.250000 0.355940 0.582251 O\n0.683918 0.983021 0.130585 O\n0.183918 0.016979 0.869415 O\n0.316082 0.016979 0.869415 O\n0.816082 0.983021 0.130585 O\n0.673280 0.361852 0.797100 O\n0.173280 0.638148 0.202900 O\n0.326720 0.638148 0.202900 O\n0.826720 0.361852 0.797100 O\n0.563574 0.102019 0.983285 O\n0.063574 0.897981 0.016715 O\n0.436426 0.897981 0.016715 O\n0.936426 0.102019 0.983285 O\n0.629476 0.420366 0.148503 O\n0.129476 0.579634 0.851497 O\n0.370524 0.579634 0.851497 O\n0.870524 0.420366 0.148503 O\n0.627828 0.958075 0.614921 O\n0.127828 0.041925 0.385079 O\n0.372172 0.041925 0.385079 O\n0.872172 0.958075 0.614921 O\n0.534218 0.625476 0.812462 O\n0.034218 0.374524 0.187538 O\n0.465782 0.374524 0.187538 O\n0.965782 0.625476 0.812462 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.573327 0.631278 0.440240 O\n0.073327 0.368722 0.559760 O\n0.426673 0.368722 0.559760 O\n0.926673 0.631278 0.440240 O\n",
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{
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"K",
"Nb",
"S",
"Br"
],
"chemical_system": "Br-K-Nb-S",
"density": 4.222638952078708,
"density_atomic": 0.03324632239693888,
"volume": 1624.2397987746156,
"volume_molar": 18.11370499299039,
"formula_full": "K6 Nb12 S2 Br34",
"formula_reduced": "K3Nb6SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -272.4440014,
"energy_per_atom": -5.045259285185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.2820014,
"band_gap": 0.5802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.641000Z",
"spacegroup": 15
}
]
}