# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0076657c-bc9b-4868-b7c9-49e97a596f21/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 KRe2O4F7 / P2/c (13) / materials id 555490](https://mdr.nims.go.jp/datasets/d5d08288-19b6-4117-81cd-ab9c44754fd8) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.587510630000000, 0.000000000000000, -0.005404130000000 ] # a - [ 0.000000000000000, 5.179747080000000, 0.000000000000000 ] # b - 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symbol: F # 112 coordinates: [ 0.660181355000000, 0.770565455000000, 0.397591820000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.448982090000000, 0.000000000000000, 0.063460570000000 ] - [ 0.000000000000000, 1.418339400000000, 0.000000000000000 ] - [ 0.005652760000000, 0.000000000000000, 1.229061070000000 ]- # 2 (K) - [ 1.448982090000000, 0.000000000000000, 0.063460570000000 ] - [ 0.000000000000000, 1.418339400000000, 0.000000000000000 ] - [ 0.005652760000000, 0.000000000000000, 1.229061070000000 ]- # 3 (Re) - [ 3.901807160000000, -0.181875820000000, 0.328851900000000 ] - [ -1.026422000000000, 3.933862550000000, -0.859589020000000 ] - [ 0.266732870000000, 0.165105700000000, 4.203552990000000 ]- # 4 (Re) - [ 3.901807160000000, 0.181875820000000, 0.328851900000000 ] - [ 1.026422000000000, 3.933862550000000, 0.859589020000000 ] - [ 0.266732870000000, -0.165105700000000, 4.203552990000000 ]- # 5 (Re) - [ 3.901807160000000, 0.181875820000000, 0.328851900000000 ] - [ 1.026422000000000, 3.933862550000000, 0.859589020000000 ] - [ 0.266732870000000, -0.165105700000000, 4.203552990000000 ]- # 6 (Re) - [ 3.901807160000000, -0.181875820000000, 0.328851900000000 ] - [ -1.026422000000000, 3.933862550000000, -0.859589020000000 ] - [ 0.266732870000000, 0.165105700000000, 4.203552990000000 ]- # 7 (O) - [ -1.072019350000000, -0.364285160000000, -0.130430450000000 ] - [ 0.145488660000000, -0.502212390000000, 0.097973810000000 ] - [ -0.032494650000000, 0.037504120000000, -0.405861880000000 ]- # 8 (O) - [ -0.358016900000000, -0.023491980000000, -0.232846720000000 ] - [ 0.144961310000000, -0.428697420000000, -0.102730410000000 ] - [ -0.257990630000000, -0.480552250000000, -1.326243470000000 ]- # 9 (O) - [ -1.072019350000000, -0.364285160000000, -0.130430450000000 ] - [ 0.145488660000000, -0.502212390000000, 0.097973810000000 ] - [ -0.032494650000000, 0.037504120000000, -0.405861880000000 ]- # 10 (O) - [ -0.358016900000000, 0.023491980000000, -0.232846720000000 ] - 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