# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec950bb2-6617-4f26-89b2-bb80d63b2413/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 Cs4KLiGa2F12 / R-3m (166) / materials id 15079](https://mdr.nims.go.jp/datasets/9004001e-2121-4074-b1c1-777278458fd7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.137973193333336, 1.811709663333331, 10.258363449999989 ] # a - [ -3.137973186666664, 1.811709663333331, 10.258363449999989 ] # b - [ -0.000000006666664, -3.623419326666668, 10.258363449999989 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.499999990000002, 0.500000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.761942150000000, 0.328654060000003, 0.761942150000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.671345920000000, 0.238057870000002, 0.238057860000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.328654080000000, 0.761942130000003, 0.761942150000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.761942150000000, 0.761942130000003, 0.328654080000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.238057860000000, 0.238057870000002, 0.671345920000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.238057860000000, 0.671345930000002, 0.238057860000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.405206580000000, 0.405206560000003, 0.821280040000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.594793420000000, 0.178719960000002, 0.594793420000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.594793420000000, 0.594793420000002, 0.178719960000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.178719960000000, 0.594793420000002, 0.594793420000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.821280040000000, 0.405206560000002, 0.405206580000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.405206580000000, 0.821280020000003, 0.405206580000000 ] mass: 18.998403 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 39.098300 - symbol: Ga # 15 coordinates: [ 0.416446730000000, 0.416446720000002, 0.416446730000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.583553270000000, 0.583553260000003, 0.583553270000000 ] mass: 69.723000 - symbol: Cs # 17 coordinates: [ 0.285020530000000, 0.285020540000003, 0.285020530000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.714979470000000, 0.714979470000002, 0.714979470000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.866847100000000, 0.866847100000003, 0.866847100000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.133152900000000, 0.133152910000002, 0.133152900000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.159338518758983, 0.091994136537800, 0.032493811996234 ] # a* - [ -0.159338518758983, 0.091994137124128, 0.032493811996234 ] # b* - [ -0.000000000000000, -0.183988273661928, 0.032493811996234 ] # c*unit_cell: lattice: - [ 6.275946380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.137973180000000, 5.435128990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.775090349999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: K # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 40 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 40 - symbol: K # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 40 - symbol: Ga # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749780060000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916886600000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083113400000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250219940000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416446730000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583553270000000 ] mass: 69.723000 reduced_to: 44 - symbol: Cs # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.951687200000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714979470000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866847100000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799819570000000 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285020530000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.048312800000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200180430000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.133152900000000 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.618353860000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.381646140000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533513770000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466486230000000 ] mass: 132.905452 reduced_to: 52supercell: lattice: - [ 6.275946380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.137973180000000, 5.435128990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.775090349999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.811096030000000, 0.188903970000000, 0.950846120000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.955525370000000, 0.477762690000000, 0.715820550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.377807960000000, 0.188903970000000, 0.950846120000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.811096030000000, 0.622192040000000, 0.950846120000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.522237310000000, 0.044474630000000, 0.715820550000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.522237310000000, 0.477762690000000, 0.715820550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.527975520000000, 0.055951020000000, 0.877231060000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.805357820000000, 0.194642180000000, 0.789435600000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.805357820000000, 0.610715640000000, 0.789435600000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.389284360000000, 0.194642180000000, 0.789435600000000 ] mass: 18.998403 reduced_to: 13 - 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