# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6cc6a87-7d3f-43cd-a085-1d38d0f5267a/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 [Ab-initio phonon calculation for KBrF4 / I4/mcm (140) / materials id 23550](https://mdr.nims.go.jp/datasets/9703c166-2f0e-45b5-bacb-f912f5882ecd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.160984316581081, 0.089464718489637 ] # a* - [ 0.160984316581081, 0.000000000000000, 0.089464718489637 ] # b* - [ 0.160984316581081, 0.160984316581081, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.211785230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.211785230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.177590640000000 ] # c points: - symbol: F # 1 coordinates: [ 0.654519820000000, 0.845480180000000, 0.121347400000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: K # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Br # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.915588180000000, 0.376003200000000, -0.608896840000000 ] - [ 0.376003200000000, -0.915588180000000, 0.608896840000000 ] - [ -0.567520460000000, 0.567520460000000, -1.248840380000000 ]- # 2 (F) - [ -0.915588180000000, 0.376003200000000, 0.608896840000000 ] - [ 0.376003200000000, -0.915588180000000, -0.608896840000000 ] - [ 0.567520460000000, -0.567520460000000, -1.248840380000000 ]- # 3 (F) - [ -0.915588180000000, 0.376003200000000, -0.608896840000000 ] - [ 0.376003200000000, -0.915588180000000, 0.608896840000000 ] - [ -0.567520460000000, 0.567520460000000, -1.248840380000000 ]- # 4 (F) - [ -0.915588180000000, -0.376003200000000, -0.608896840000000 ] - [ -0.376003200000000, -0.915588180000000, -0.608896840000000 ] - [ -0.567520460000000, -0.567520460000000, -1.248840380000000 ]- # 5 (F) - [ -0.915588180000000, 0.376003200000000, 0.608896840000000 ] - [ 0.376003200000000, -0.915588180000000, -0.608896840000000 ] - [ 0.567520460000000, -0.567520460000000, -1.248840380000000 ]- # 6 (F) - [ -0.915588180000000, -0.376003200000000, 0.608896840000000 ] - [ -0.376003200000000, -0.915588180000000, 0.608896840000000 ] - [ 0.567520460000000, 0.567520460000000, -1.248840380000000 ]- # 7 (F) - [ -0.915588180000000, -0.376003200000000, -0.608896840000000 ] - [ -0.376003200000000, -0.915588180000000, -0.608896840000000 ] - [ -0.567520460000000, -0.567520460000000, -1.248840380000000 ]- # 8 (F) - [ -0.915588180000000, -0.376003200000000, 0.608896840000000 ] - [ -0.376003200000000, -0.915588180000000, 0.608896840000000 ] - [ 0.567520460000000, 0.567520460000000, -1.248840380000000 ]- # 9 (K) - [ 1.251594090000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.251594090000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.411513360000000 ]- # 10 (K) - [ 1.251594090000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.251594090000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.411513360000000 ]- # 11 (Br) - [ 2.410758620000000, -1.405083050000000, 0.000000000000000 ] - [ -1.405083050000000, 2.410758620000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.583848150000000 ]- # 12 (Br) - [ 2.410758620000000, 1.405083050000000, 0.000000000000000 ] - [ 1.405083050000000, 2.410758620000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.583848150000000 ]dielectric_constant: - [ 2.201373310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.201373310000000, 0.000000000000000 ] - 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