# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5672b2c7-c8dc-4ea8-ac84-4c8a8713f2e4/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 CsNbF6 / R-3 (148) / materials id 11980](https://mdr.nims.go.jp/datasets/5506e924-719b-45d6-a6a8-4fc25bce215a) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.126083256249596, 0.072794202663925, 0.123492597183160 ] # a* - [ -0.126083256616722, 0.072794201746112, 0.123492597183160 ] # b* - [ 0.000000000367125, -0.145588404410036, 0.123492597183160 ] # c*unit_cell: lattice: - [ 7.931267230000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.965633640000000, 6.868678880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.097651380000000 ] # c points: - symbol: F # 1 coordinates: [ 0.842401530000000, 0.779741370000000, 0.359902440000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.220258630000000, 0.062660170000000, 0.359902440000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.062660170000000, 0.842401530000000, 0.640097560000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.779741370000000, 0.937339830000000, 0.640097560000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.157598470000000, 0.220258630000000, 0.640097560000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Nb # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 92.906380 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 85born_effective_charge:- # 1 (F) - 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[ -1.096905527425930, 0.492281804282512, -0.450830920811808 ] - [ 0.472831706148654, -0.974809622574072, 0.432991236943583 ] - [ -0.471255670633712, 0.438830677785307, -1.092610519999999 ]- # 7 (Nb) - [ 4.772971080000000, -0.110991600000000, -0.000000000000000 ] - [ 0.110991590000000, 4.772971080000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.191904030000000 ]- # 8 (Cs) - [ 1.442174380000000, 0.052641300000000, 0.000000000000000 ] - [ -0.052641300000000, 1.442174380000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.363759120000000 ]dielectric_constant: - [ 2.274116030000000, -0.000000260000000, 0.000000000000000 ] - [ 0.000000260000000, 2.274116030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.348895400000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000252167, 0.0000000000000000 ] forces: - [ -0.0277727700000000, -0.0307490900000000, -0.0223215500000000 ] - [ -0.0002101600000000, -0.0005107700000000, -0.0000486600000000 ] - 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