# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44767082-fdf4-44de-8bae-59b63448cc13/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 K2LiAlP2 / Ibam (72) / materials id 6450](https://mdr.nims.go.jp/datasets/9e369af4-297a-4318-a37a-0aa00c0d136e) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: K # 9 coordinates: [ 0.325955880000000, 0.272881720000000, 0.598837600000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.674044120000000, 0.727118280000000, 0.401162400000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.174044120000000, 0.772881720000000, 0.946925840000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.825955880000000, 0.227118280000000, 0.053074160000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.067843691253448, 0.164772094604056 ] # a* - [ 0.163753697984260, 0.000000000000000, 0.164772094604056 ] # b* - [ 0.163753697984260, 0.067843691253448, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.106732320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.739764030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.068988820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - 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