# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9dd06a6-0fc1-4a3c-98a5-3c3db559d325/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 BaYF5 / P2_1 (4) / materials id 778102](https://mdr.nims.go.jp/datasets/c5ed6cb9-9cea-4162-aca0-1fabdfd0473b) ## 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_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.533130980000000, 0.000000000000000, -0.000098340000000 ] # a - [ 0.000000000000000, 7.534686290000000, 0.000000000000000 ] # b - 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symbol: F # 103 coordinates: [ 0.170251135000000, 0.523275845000000, 0.689558840000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.670251135000000, 0.523275845000000, 0.689558840000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.467828090000000, 0.125412325000000, 0.387139410000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.967828090000000, 0.125412325000000, 0.387139410000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.467828090000000, 0.625412325000000, 0.387139410000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.967828090000000, 0.625412325000000, 0.387139410000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.257985465000000, 0.375415395000000, 0.952939570000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.757985465000000, 0.375415395000000, 0.952939570000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.257985465000000, 0.875415395000000, 0.952939570000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.757985465000000, 0.875415395000000, 0.952939570000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.664749050000000, -0.000049330000000, 0.129210760000000 ] - [ 0.000130410000000, 2.676842200000000, -0.000056440000000 ] - [ 0.195730930000000, 0.000129640000000, 2.611689680000000 ]- # 2 (Ba) - [ 2.575274890000000, -0.000022020000000, 0.139532240000000 ] - [ -0.000024430000000, 2.684136060000000, -0.000082460000000 ] - [ 0.112450200000000, -0.000055910000000, 2.681599060000000 ]- # 3 (Ba) - [ 2.664749050000000, 0.000049330000000, 0.129210760000000 ] - [ -0.000130410000000, 2.676842200000000, 0.000056440000000 ] - [ 0.195730930000000, -0.000129640000000, 2.611689680000000 ]- # 4 (Ba) - [ 2.575274890000000, 0.000022020000000, 0.139532240000000 ] - [ 0.000024430000000, 2.684136060000000, 0.000082460000000 ] - [ 0.112450200000000, 0.000055910000000, 2.681599060000000 ]- # 5 (Y) - [ 3.589511420000000, 0.000129130000000, -0.134612920000000 ] - [ 0.000194880000000, 3.590802930000001, -0.000065670000000 ] - [ -0.186327060000000, 0.000204570000000, 3.883452820000000 ]- # 6 (Y) - [ 3.631857440000001, 0.000061920000000, -0.028397350000000 ] - [ 0.000011690000000, 3.301730380000000, 0.000050060000000 ] - [ -0.027597610000000, 0.000133890000000, 4.081640680000000 ]- # 7 (Y) - [ 3.631857440000001, -0.000061920000000, -0.028397350000000 ] - [ -0.000011690000000, 3.301730380000001, -0.000050060000000 ] - [ -0.027597610000000, -0.000133890000000, 4.081640680000000 ]- # 8 (Y) - [ 3.589511420000001, -0.000129130000000, -0.134612920000000 ] - [ -0.000194880000000, 3.590802930000001, 0.000065670000000 ] - [ -0.186327060000000, -0.000204570000000, 3.883452820000000 ]- # 9 (F) - [ -1.831628550000000, -0.000035990000000, -0.527875640000000 ] - [ 0.000037720000000, -0.714861550000000, 0.000003110000000 ] - [ -0.529862930000000, -0.000039800000000, -1.208799110000000 ]- # 10 (F) - [ -1.715347390000000, 0.000002890000000, -0.270329330000000 ] - 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