# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ac8b477b-542d-4744-b6bb-e1bff96ef649/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 K2PdCl6 / Fm-3m (225) / materials id 23067](https://mdr.nims.go.jp/datasets/a6190b92-60b4-49ce-89bb-f8fbaaae022e) ## 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: - 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symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ -0.103368593183971, 0.103368593183971, 0.103368593183971 ] # a* - [ 0.103368593183971, -0.103368593183971, 0.103368593183971 ] # b* - [ 0.103368593183971, 0.103368593183971, -0.103368593183971 ] # c*unit_cell: lattice: - [ 9.674118310000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.674118310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.674118310000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.761276885122644, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.738723114877356, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.261276885122643, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.238723114877356, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761276885122644 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738723114877356 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.761276885122644, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.238723114877357, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.761276885122643, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.238723114877356, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261276885122643 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238723114877357 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.261276885122643, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761276885122644 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738723114877356 ] mass: 35.453000 reduced_to: 6 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33supercell: lattice: - [ 9.674118310000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.674118310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.674118310000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.761276885122644, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.738723114877356, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.261276885122643, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.238723114877356, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761276885122644 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738723114877356 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.761276885122644, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.238723114877357, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.761276885122643, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.238723114877356, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261276885122643 ] mass: 35.453000 reduced_to: 5 - 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symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.761276885122643, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.738723114877356, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761276885122644 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738723114877356 ] mass: 35.453000 reduced_to: 6 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33nac: born_effective_charge: - # 1 (Cl) - [ -1.414966131111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.205498711111111, 0.000000000000000 ] - 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[ 0.000000000000000, 0.000000000000000, -1.414966131111113 ] - # 7 (K) - [ 1.250248188888892, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.250248188888892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.250248188888892 ] - # 8 (K) - [ 1.250248188888892, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.250248188888892, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.250248188888892 ] - # 9 (Pd) - [ 1.151430728888885, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.151430728888885, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.151430728888885 ] dielectric_constant: - [ 3.940948039999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.940948039999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940948039999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0049426542331963, 0.0037088767785752, 0.0078622135669551 ] - [ -0.0092432723798977, 0.0022700428574671, -0.0030673801747228 ] - 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