# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee8b547e-f1ea-4726-accb-3fd812e419df/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 Cs4Ba(PO3)6 / P31c (159) / materials id 560944](https://mdr.nims.go.jp/datasets/55231812-190c-46fa-adf9-95a6eba56a8e) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.515668140000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.757834060000000, 9.972861150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.114218520000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761883020000000, 0.991927150000000, 0.987354720000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.991927150000000, 0.761883020000000, 0.487354720000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.769955870000000, 0.008072850000000, 0.487354720000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.230044130000000, 0.238116980000000, 0.987354720000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.238116980000000, 0.230044130000000, 0.487354720000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.008072850000000, 0.769955870000000, 0.987354720000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249892670000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749892670000000 ] mass: 132.905452 - symbol: Ba # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.238653290000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738653290000000 ] mass: 137.327000 - symbol: P # 11 coordinates: [ 0.004974350000000, 0.455655780000000, 0.506800060000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.693258220000000, 0.716726210000000, 0.254253100000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.549318550000000, 0.544344220000000, 0.006800060000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.716726210000000, 0.693258220000000, 0.754253100000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.455655780000000, 0.004974350000000, 0.006800060000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.023468000000000, 0.306741780000000, 0.254253100000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.976532000000000, 0.283273790000000, 0.754253100000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.450681450000000, 0.995025650000000, 0.506800060000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.283273790000000, 0.976532000000000, 0.254253100000000 ] mass: 30.973762 - 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symbol: Cs # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249892670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749892670000000 ] mass: 132.905452 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.238653290000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738653290000000 ] mass: 137.327000 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.004974350000000, 0.455655780000000, 0.506800060000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.693258220000000, 0.716726210000000, 0.254253100000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.549318550000000, 0.544344220000000, 0.006800060000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.716726210000000, 0.693258220000000, 0.754253100000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.455655780000000, 0.004974350000000, 0.006800060000000 ] mass: 30.973762 reduced_to: 15 - 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symbol: O # 52 coordinates: [ 0.951390790000000, 0.376939160000000, 0.165556530000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.388220950000000, 0.172257190000000, 0.735417680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.127020520000000, 0.578139950000000, 0.017525030000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.623060840000000, 0.574451630000000, 0.165556530000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.611779050000000, 0.784036240000000, 0.235417680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.159785060000000, 0.951703930000000, 0.723740100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.951703930000000, 0.159785060000000, 0.223740100000000 ] mass: 15.999400 reduced_to: 58supercell: lattice: - [ 11.515668140000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.757834060000000, 9.972861150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.228437039999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761883020000000, 0.991927150000000, 0.493677360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.761883020000000, 0.991927150000000, 0.993677360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.991927150000000, 0.761883020000000, 0.243677360000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.991927150000000, 0.761883020000000, 0.743677360000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.769955870000000, 0.008072850000000, 0.243677360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.769955870000000, 0.008072850000000, 0.743677360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.230044130000000, 0.238116980000000, 0.493677360000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.230044130000000, 0.238116980000000, 0.993677360000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.238116980000000, 0.230044130000000, 0.243677360000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.238116980000000, 0.230044130000000, 0.743677360000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.008072850000000, 0.769955870000000, 0.493677360000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.008072850000000, 0.769955870000000, 0.993677360000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124946335000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624946335000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374946335000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874946335000000 ] mass: 132.905452 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.119326645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.619326645000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369326645000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.869326645000000 ] mass: 137.327000 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.004974350000000, 0.455655780000000, 0.253400030000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.004974350000000, 0.455655780000000, 0.753400030000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.693258220000000, 0.716726210000000, 0.127126550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.693258220000000, 0.716726210000000, 0.627126550000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.549318550000000, 0.544344220000000, 0.003400030000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.549318550000000, 0.544344220000000, 0.503400030000000 ] mass: 30.973762 reduced_to: 25 - 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