# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/675310b7-db4d-44d4-b0ba-67fa152c26dc/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 Cs2SiF6 / Fm-3m (225) / materials id 4047](https://mdr.nims.go.jp/datasets/f8bec6ff-649a-450b-9b10-9b4399e8a95f) ## 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, 4.413143980000000, 4.413143980000000 ] # a - [ 4.413143980000000, 0.000000000000000, 4.413143980000000 ] # b - [ 4.413143980000000, 4.413143980000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.805972733071473, 0.194027266928527, 0.194027266928527 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.805972733071473, 0.194027266928527, 0.805972733071473 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.194027266928527, 0.805972733071473, 0.194027266928527 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.194027266928527, 0.805972733071473, 0.805972733071473 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.805972733071473, 0.805972733071473, 0.194027266928527 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.194027266928527, 0.194027266928527, 0.805972733071473 ] mass: 18.998403 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.113297912387622, 0.113297912387622, 0.113297912387622 ] # a* - [ 0.113297912387622, -0.113297912387622, 0.113297912387622 ] # b* - [ 0.113297912387622, 0.113297912387622, -0.113297912387622 ] # c*unit_cell: lattice: - [ 8.826287960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826287960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.826287960000000 ] # c points: - symbol: F # 1 coordinates: [ 0.194027266928527, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.305972733071473, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.694027266928527, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.805972733071473, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.694027266928527 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.194027266928527, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.805972733071473, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.194027266928527, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.805972733071473, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.305972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.194027266928527 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.694027266928527, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.305972733071473, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.694027266928527, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.305972733071473, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.305972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194027266928527 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.694027266928527, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.805972733071473, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.194027266928527, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.305972733071473, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.805972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.694027266928527 ] 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: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 8.826287960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.826287960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.826287960000000 ] # c points: - symbol: F # 1 coordinates: [ 0.194027266928527, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.305972733071473, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.694027266928527, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.805972733071473, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.694027266928527 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.194027266928527, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.805972733071473, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.194027266928527, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.805972733071473, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.305972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.194027266928527 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.694027266928527, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.305972733071473, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.694027266928527, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.305972733071473, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.305972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194027266928527 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.694027266928527, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.805972733071473, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.194027266928527, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.305972733071473, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.805972733071473 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.694027266928527 ] 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: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30nac: born_effective_charge: - # 1 (F) - [ -1.157513060000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.878034899999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.878034899999997 ] - # 2 (F) - [ -0.878034899999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.157513060000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.878034899999997 ] - # 3 (F) - [ -0.878034899999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.157513060000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.878034899999997 ] - # 4 (F) - [ -1.157513060000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.878034899999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.878034899999997 ] - # 5 (F) - [ -0.878034899999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.878034899999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.157513060000003 ] - # 6 (F) - [ -0.878034899999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.878034899999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.157513060000003 ] - # 7 (Si) - [ 3.163803499999986, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.163803499999986, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.163803499999986 ] - # 8 (Cs) - [ 1.331681110000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331681110000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331681110000005 ] - # 9 (Cs) - [ 1.331681110000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331681110000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331681110000005 ] dielectric_constant: - [ 2.057863659999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.057863659999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.057863659999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0089770765163078, 0.0044002261993626, -0.0002238450687347 ] - [ 0.0072968769239087, 0.0056185878648332, 0.0038970575518561 ] - [ 0.0098400543292435, -0.0004338919284633, -0.0017277351046823 ] - 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