# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7dcb016-fae9-40d2-94c2-3dfc7cb160f0/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 Rb2ZrF6 / P-3m1 (164) / materials id 13946](https://mdr.nims.go.jp/datasets/3118a7d1-5f16-49f2-ab17-384ac9866cdb) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.135856040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.067928020000000, 5.313807210000000, 0.000000000000000 ] # b - 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[ 0.162976444277855, 0.094094493879841, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.188188987759682, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.208536591342207 ] # c*unit_cell: lattice: - [ 6.135856040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.067928020000000, 5.313807210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.795321500000000 ] # c points: - symbol: F # 1 coordinates: [ 0.841273780000000, 0.682547560000000, 0.229693890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.841273780000000, 0.158726220000000, 0.229693890000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.317452440000000, 0.158726220000000, 0.229693890000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.158726220000000, 0.317452440000000, 0.770306110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.158726220000000, 0.841273780000000, 0.770306110000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Rb # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.101092443333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.434425776666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.434425776666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.434425776666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.434425776666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.767759110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.767759110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.767759110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.767759110000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.232240890000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.232240890000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.232240890000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.232240890000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.565574223333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.565574223333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.565574223333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.565574223333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.898907556666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.898907556666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.898907556666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.898907556666667 ] mass: 85.467800 reduced_to: 85 - symbol: Zr # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 91.224000 reduced_to: 97born_effective_charge:- # 1 (F) - [ -0.806086920000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.510322290000000, 0.508587170000000 ] - [ 0.000000000000000, 0.512869410000000, -1.110613280000000 ]- # 2 (F) - [ -1.334263447500000, 0.304942860641416, 0.440449409706082 ] - [ 0.304942860022118, -0.982145762500000, -0.254293585000000 ] - [ 0.444157937432924, -0.256434705000000, -1.110613280000000 ]- # 3 (F) - [ -1.334263447500000, -0.304942860641416, -0.440449409706082 ] - [ -0.304942860022118, -0.982145762500000, -0.254293585000000 ] - [ -0.444157937432924, -0.256434705000000, -1.110613280000000 ]- # 4 (F) - [ -0.806086920000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.510322290000000, 0.508587170000000 ] - [ 0.000000000000000, 0.512869410000000, -1.110613280000000 ]- # 5 (F) - [ -1.334263447500000, 0.304942860641416, 0.440449409706082 ] - [ 0.304942860022118, -0.982145762500000, -0.254293585000000 ] - [ 0.444157937432924, -0.256434705000000, -1.110613280000000 ]- # 6 (F) - [ -1.334263447500000, -0.304942860641416, -0.440449409706082 ] - [ -0.304942860022118, -0.982145762500000, -0.254293585000000 ] - [ -0.444157937432924, -0.256434705000000, -1.110613280000000 ]- # 7 (Rb) - [ 1.291008840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.291008840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.278727710000000 ]- # 8 (Rb) - [ 1.291008840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.291008840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.278727710000000 ]- # 9 (Zr) - [ 4.367209960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.367209960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.106224280000000 ]dielectric_constant: - [ 2.264385160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.264385160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.205883320000000 ]displacements:- atom: 1 displacement: [ -0.0049999999961921, 0.0086602540400429, 0.0000000000000000 ] forces: - [ 0.0088501400000000, -0.0962729100000000, 0.0573105300000000 ] - [ -0.0005977100000000, -0.0008163100000000, 0.0005929900000000 ] - [ -0.0006990900000000, 0.0013549200000000, -0.0000490600000000 ] - 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