# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57301a2d-4f11-4f91-8c52-2033dac3eb44/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 YbCsBr3 / Pm-3m (221) / materials id 568005](https://mdr.nims.go.jp/datasets/c29fef6f-e903-452c-992b-4647b713ae4e) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.586445610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.586445610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.586445610000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.179004696333202, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179004696333202, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179004696333202 ] # c*unit_cell: lattice: - [ 5.586445610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.586445610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.586445610000000 ] # c points: - 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symbol: Yb # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 173.054000 reduced_to: 1 - 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symbol: Br # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (Yb) - [ 2.503144980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.503144980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.503144980000000 ]- # 2 (Cs) - [ 1.358903220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.358903220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.358903220000000 ]- # 3 (Br) - [ -2.090436810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.885805700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.885805700000000 ]- # 4 (Br) - [ -0.885805700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.885805700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.090436810000000 ]- # 5 (Br) - [ -0.885805700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.090436810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.885805700000000 ]dielectric_constant: - [ 3.221208020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.221208020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.221208020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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