# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/96c1ac31-7761-4ead-a054-d5229c377fc8/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 K2SiF6 / Fm-3m (225) / materials id 3042](https://mdr.nims.go.jp/datasets/9c44b78f-caa0-4ed6-b19d-7afe152d9c81) ## 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, 4.063772954999999, 4.063772954999999 ] # a - [ 4.063772954999999, 0.000000000000000, 4.063772954999999 ] # b - [ 4.063772954999999, 4.063772954999999, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.789757476418260, 0.210242523581740, 0.210242523581740 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.210242523581740, 0.789757476418260, 0.210242523581740 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.789757476418260, 0.210242523581740, 0.789757476418260 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.210242523581740, 0.789757476418260, 0.789757476418260 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.210242523581740, 0.210242523581740, 0.789757476418260 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.789757476418260, 0.789757476418260, 0.210242523581740 ] mass: 18.998403 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.123038369893379, 0.123038369893379, 0.123038369893379 ] # a* - [ 0.123038369893379, -0.123038369893379, 0.123038369893379 ] # b* - [ 0.123038369893379, 0.123038369893379, -0.123038369893379 ] # c*unit_cell: lattice: - [ 8.127545909999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.127545909999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.127545909999998 ] # c points: - symbol: F # 1 coordinates: [ 0.210242523581740, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.710242523581740, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.289757476418260, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.789757476418260, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.710242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.210242523581740, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.210242523581740, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.789757476418260, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.789757476418260, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.210242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.289757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.710242523581740, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.710242523581740, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.289757476418260, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.289757476418260, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.289757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.710242523581740, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.210242523581740, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.789757476418260, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.289757476418260, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.710242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.789757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30supercell: lattice: - [ 8.127545909999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.127545909999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.127545909999998 ] # c points: - symbol: F # 1 coordinates: [ 0.210242523581740, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.710242523581740, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.289757476418260, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.789757476418260, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.710242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.210242523581740, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.210242523581740, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.789757476418260, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.789757476418260, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.210242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.289757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.710242523581740, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.710242523581740, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.289757476418260, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.289757476418260, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.289757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.710242523581740, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.210242523581740, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.789757476418260, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.289757476418260, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.710242523581740 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.789757476418260 ] mass: 18.998403 reduced_to: 6 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30nac: born_effective_charge: - # 1 (F) - [ -1.150539268888886, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796649718888891, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796649718888891 ] - # 2 (F) - [ -0.796649718888891, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.150539268888886, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796649718888891 ] - # 3 (F) - [ -0.796649718888891, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.150539268888886, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796649718888891 ] - # 4 (F) - [ -1.150539268888886, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796649718888891, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796649718888891 ] - # 5 (F) - [ -0.796649718888891, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796649718888891, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.150539268888886 ] - # 6 (F) - [ -0.796649718888891, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.796649718888891, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.150539268888886 ] - # 7 (Si) - [ 3.120568811111118, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.120568811111118, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.120568811111118 ] - # 8 (K) - [ 1.183554301111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.183554301111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.183554301111109 ] - # 9 (K) - [ 1.183554301111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.183554301111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.183554301111109 ] dielectric_constant: - [ 1.901347250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.901347250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901347250000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0027070818710125, 0.0094725689933049, -0.0017152680288263 ] - [ 0.0012339268361352, 0.0072488204111831, -0.0067773171099986 ] - [ 0.0068528718983294, -0.0059249832800827, 0.0042347042253063 ] - [ -0.0099028378930046, -0.0005462725376192, 0.0012788228882510 ] - [ 0.0006997671616273, -0.0019979521826929, -0.0097733573041806 ] - 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