# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/144a063c-15fa-4b4c-bc9b-24b6acc446ca/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 CsHF2 / I4/mcm (140) / materials id 24668](https://mdr.nims.go.jp/datasets/b4db34a0-7a45-4ec5-a675-cc93173ff7a6) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.051421110000000, 3.051421110000000, 3.846451290000000 ] # a - [ 3.051421110000000, -3.051421110000000, 3.846451290000000 ] # b - [ 3.051421110000000, 3.051421110000000, -3.846451290000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: F # 3 coordinates: [ 0.633053360000000, 0.866946640000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.133053360000000, 0.633053360000000, 0.766106720000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.366946640000000, 0.133053360000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.866946640000000, 0.366946640000000, 0.233893280000000 ] mass: 18.998403 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.163858078572446, 0.129989947175439 ] # a* - [ 0.163858078572446, 0.000000000000000, 0.129989947175439 ] # b* - [ 0.163858078572446, 0.163858078572446, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.102842220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.102842220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.692902580000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.866946640000000, 0.633053360000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.633053360000000, 0.133053360000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.633053360000000, 0.866946640000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.866946640000000, 0.366946640000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.366946640000000, 0.133053360000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 10 coordinates: [ 0.133053360000000, 0.633053360000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 11 coordinates: [ 0.133053360000000, 0.366946640000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.366946640000000, 0.866946640000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14supercell: lattice: - [ 12.205684440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.205684440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.385805160000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: F # 96 coordinates: [ 0.683473320000000, 0.933473320000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 105born_effective_charge:- # 1 (H) - [ 1.229188200000000, -0.881091420000000, 0.000000000000000 ] - [ -0.881091420000000, 1.229188200000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.300499320000000 ]- # 2 (H) - [ 1.229188200000000, 0.881091420000000, 0.000000000000000 ] - [ 0.881091420000000, 1.229188200000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.300499320000000 ]- # 3 (F) - [ -1.245190860000000, 0.292854250000000, -0.000000000000000 ] - [ 0.292854250000000, -1.245190860000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.864965340000000 ]- # 4 (F) - [ -1.245190860000000, -0.292854250000000, -0.000000000000000 ] - [ -0.292854250000000, -1.245190860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.864965340000000 ]- # 5 (F) - [ -1.245190860000000, 0.292854250000000, -0.000000000000000 ] - [ 0.292854250000000, -1.245190860000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.864965340000000 ]- # 6 (F) - [ -1.245190860000000, -0.292854250000000, -0.000000000000000 ] - [ -0.292854250000000, -1.245190860000000, 0.000000000000000 ] - 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