# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/4a3585f3-71b5-45db-9980-7906d9d0c243/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 K2NaAlF6 / Fm-3m (225) / materials id 6586](https://mdr.nims.go.jp/datasets/4f31d73f-88d9-418d-a493-643a1dab4d6a) ## 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: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.122785955874976, 0.122785955874976, 0.122785955874976 ] # a* - [ 0.122785955874976, -0.122785955874976, 0.122785955874976 ] # b* - [ 0.122785955874976, 0.122785955874976, -0.122785955874976 ] # c*unit_cell: lattice: - [ 8.144253899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.144253899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.144253899999999 ] # c points: - symbol: F # 1 coordinates: [ 0.223739618524355, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.723739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.776260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.723739618524355, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.776260381475645, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.276260381475645, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.223739618524355, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.223739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.276260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.223739618524355, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.776260381475645, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.776260381475645, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.723739618524355, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.276260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.723739618524355, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.276260381475645, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.276260381475645, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.723739618524355, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.723739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.776260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.223739618524355, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.276260381475645, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.776260381475645, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34supercell: lattice: - [ 8.144253899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.144253899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.144253899999999 ] # c points: - symbol: F # 1 coordinates: [ 0.223739618524355, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.723739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.776260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.723739618524355, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.776260381475645, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.276260381475645, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.223739618524355, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.223739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.276260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.223739618524355, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.776260381475645, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.776260381475645, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.723739618524355, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.276260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.723739618524355, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.276260381475645, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.276260381475645, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.723739618524355, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.723739618524355 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.776260381475645 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.223739618524355, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.276260381475645, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.776260381475645, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34nac: born_effective_charge: - # 1 (F) - [ -1.236958209000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.907096909000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.907096909000002 ] - # 2 (F) - [ -0.907096909000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.907096909000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.236958209000002 ] - # 3 (F) - [ -0.907096909000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.907096909000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.236958209000002 ] - # 4 (F) - [ -0.907096909000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.236958209000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.907096909000002 ] - # 5 (F) - [ -1.236958209000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.907096909000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.907096909000002 ] - # 6 (F) - [ -0.907096909000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.236958209000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.907096909000002 ] - # 7 (Na) - [ 1.078855211000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.078855211000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.078855211000002 ] - # 8 (Al) - [ 2.651416841000013, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.651416841000013, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.651416841000013 ] - # 9 (K) - [ 1.186016000999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.186016000999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.186016000999998 ] - # 10 (K) - [ 1.186016000999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.186016000999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.186016000999998 ] dielectric_constant: - [ 2.010674559999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.010674559999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.010674559999999 ] unit_conversion_factor: 14.399652dataset: displacements: - 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