# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4a97928-83c2-4f5f-a4c2-9959c46bb07c/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 KBH4 / P4_2/nmc (137) / materials id 37722](https://mdr.nims.go.jp/datasets/0c1daa53-ffa8-47c7-a46b-4c9cead55a9f) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.631998420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.631998420000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.217601460000000, 0.000000000000000, 0.390859840000000 ] mass: 1.007940 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.215889538235205, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215889538235205, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153461868800016 ] # c*unit_cell: lattice: - [ 4.631998420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.631998420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.516276700000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - 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symbol: K # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 89born_effective_charge:- # 1 (B) - 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