# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/986fccd8-9147-4582-bd1d-d336fc2f2a95/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Cs2LiYCl6 / Fm-3m (225) / materials id 567652](https://mdr.nims.go.jp/datasets/fb8b46e0-d0a5-4f68-8cb2-38d46bab9712) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.180371415000000, 5.180371415000000 ] # a - [ 5.180371415000000, 0.000000000000000, 5.180371415000000 ] # b - [ 5.180371415000000, 5.180371415000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Y # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Cl # 5 coordinates: [ 0.751846615588072, 0.248153384411928, 0.751846615588072 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.248153384411928, 0.751846615588072, 0.751846615588072 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.248153384411928, 0.248153384411928, 0.751846615588072 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.248153384411928, 0.751846615588072, 0.248153384411928 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.751846615588072, 0.248153384411928, 0.248153384411928 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.751846615588072, 0.751846615588072, 0.248153384411928 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.096518176004181, 0.096518176004181, 0.096518176004181 ] # a* - [ 0.096518176004181, -0.096518176004181, 0.096518176004181 ] # b* - [ 0.096518176004181, 0.096518176004181, -0.096518176004181 ] # c*unit_cell: lattice: - [ 10.360742830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.360742830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.360742830000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Y # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.251846615588072, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.751846615588072, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.748153384411928, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.248153384411928, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751846615588072 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.751846615588072, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.751846615588072, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.248153384411928, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.248153384411928, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251846615588072 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.251846615588072, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.251846615588072, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.748153384411928, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.748153384411928, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251846615588072 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.751846615588072, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.251846615588072, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.248153384411928, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.748153384411928, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751846615588072 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 10.360742830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.360742830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.360742830000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Y # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.251846615588072, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.751846615588072, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.748153384411928, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.248153384411928, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751846615588072 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.751846615588072, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.751846615588072, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.248153384411928, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 27 coordinates: [ 0.248153384411928, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251846615588072 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.251846615588072, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.251846615588072, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.748153384411928, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 33 coordinates: [ 0.748153384411928, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251846615588072 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.751846615588072, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.251846615588072, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748153384411928 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.248153384411928, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 39 coordinates: [ 0.748153384411928, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751846615588072 ] mass: 35.453000 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.343724660999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.343724660999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343724660999999 ] - # 2 (Cs) - [ 1.343724660999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.343724660999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343724660999999 ] - # 3 (Li) - [ 1.415379780999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.415379780999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.415379780999999 ] - # 4 (Y) - [ 3.484775951000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.484775951000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.484775951000005 ] - # 5 (Cl) - [ -0.901941818999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.989918889000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901941818999998 ] - # 6 (Cl) - [ -1.989918889000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.901941818999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901941818999998 ] - # 7 (Cl) - [ -0.901941818999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.901941818999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.989918889000007 ] - # 8 (Cl) - [ -0.901941818999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.989918889000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901941818999998 ] - # 9 (Cl) - [ -1.989918889000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.901941818999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901941818999998 ] - # 10 (Cl) - [ -0.901941818999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.901941818999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.989918889000007 ] dielectric_constant: - [ 3.068461750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.068461750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.068461750000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0083198185107283, -0.0036754740288619, 0.0041559006980081 ] - [ 0.0039349063131783, -0.0054332206464052, 0.0074159709892896 ] - [ 0.0028223964523239, 0.0094650546515561, -0.0015642310280024 ] - [ 0.0021819281519950, -0.0097229682880876, 0.0008384969936585 ] - [ 0.0018219372276279, 0.0082010655352340, -0.0054243035336696 ] - [ -0.0097091603429443, -0.0021038369940100, 0.0011428365314567 ] - [ 0.0085173620435607, -0.0014676805702220, 0.0050299560199573 ] - [ 0.0069079311944787, -0.0060402150639564, 0.0039744545026334 ] - [ 0.0040928772448987, -0.0021883924801901, 0.0088577251148835 ] - [ 0.0031825035715282, 0.0040662097834543, -0.0085637380281131 ] - [ -0.0004861571307026, 0.0026523045839985, 0.0096295862651501 ] - [ 0.0063988724908916, -0.0059410654659244, 0.0048742355272301 ] - [ -0.0027617782924024, -0.0005952652597555, 0.0095926138217976 ] - [ -0.0083968085588342, -0.0036516479008685, -0.0040198350257656 ] - [ 0.0053029967957013, -0.0077746392316021, 0.0033813029741824 ] - 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