# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6d22baab-6950-4e7a-b597-cdc110fc8091/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 Cs2NaInH6 / Fm-3m (225) / materials id 989610](https://mdr.nims.go.jp/datasets/261c0501-362d-4a58-8a7e-11e8db49c59c) ## 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, 4.332842420000000, 4.332842420000000 ] # a - [ 4.332842420000000, 0.000000000000000, 4.332842420000000 ] # b - [ 4.332842420000000, 4.332842420000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: H # 5 coordinates: [ 0.226333165982471, 0.773666834017529, 0.773666834017529 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.226333165982471, 0.226333165982471, 0.773666834017529 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.773666834017529, 0.773666834017529, 0.226333165982471 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.226333165982471, 0.773666834017529, 0.226333165982471 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.773666834017529, 0.226333165982471, 0.773666834017529 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.773666834017529, 0.226333165982471, 0.226333165982471 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.115397688522446, 0.115397688522446, 0.115397688522446 ] # a* - [ 0.115397688522446, -0.115397688522446, 0.115397688522446 ] # b* - [ 0.115397688522446, 0.115397688522446, -0.115397688522446 ] # c*unit_cell: lattice: - [ 8.665684840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.665684840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.665684840000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.773666834017529, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.726333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.726333165982471, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.273666834017529, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.226333165982471, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.773666834017529, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.226333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.273666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.226333165982471, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.773666834017529, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.226333165982471, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.273666834017529, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.726333165982471, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.273666834017529, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.726333165982471, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.273666834017529, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.773666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.226333165982471, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.773666834017529, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.726333165982471, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 8.665684840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.665684840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.665684840000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.773666834017529, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.726333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.726333165982471, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.273666834017529, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.226333165982471, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.773666834017529, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.226333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.273666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.226333165982471, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.773666834017529, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.226333165982471, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.273666834017529, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.726333165982471, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.273666834017529, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.726333165982471, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.273666834017529, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726333165982471 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.773666834017529 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.226333165982471, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.773666834017529, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.726333165982471, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.084696930000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.084696930000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.084696930000004 ] - # 2 (Cs) - [ 1.084696930000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.084696930000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.084696930000004 ] - # 3 (Na) - [ 1.274983719999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.274983719999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.274983719999996 ] - # 4 (In) - [ 2.462778860000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.462778860000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.462778860000002 ] - # 5 (H) - [ -1.269728280000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.841924970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.841924970000000 ] - # 6 (H) - [ -0.841924970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.841924970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.269728280000004 ] - # 7 (H) - [ -0.841924970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.841924970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.269728280000004 ] - # 8 (H) - [ -0.841924970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.269728280000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.841924970000000 ] - # 9 (H) - [ -0.841924970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.269728280000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.841924970000000 ] - # 10 (H) - [ -1.269728280000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.841924970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.841924970000000 ] dielectric_constant: - [ 4.198485190000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.198485190000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198485190000005 ] unit_conversion_factor: 14.399652dataset: displacements: - 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