# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/739bdb40-99b0-4106-8731-6e5f91b39d1e/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 CsBr3 / Pnma (62) / materials id 27641](https://mdr.nims.go.jp/datasets/18375d95-b407-4b60-b290-d34f5d225733) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.874894360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.537772330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.521621980000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.185487690000000, 0.750000000000000, 0.460448940000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.814512310000000, 0.250000000000000, 0.539551060000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.314512310000000, 0.250000000000000, 0.960448940000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.685487690000000, 0.750000000000000, 0.039551060000000 ] mass: 132.905452 - symbol: Br # 5 coordinates: [ 0.825276970000000, 0.750000000000000, 0.382669050000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.174723030000000, 0.250000000000000, 0.617330950000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.674723030000000, 0.250000000000000, 0.882669050000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.325276970000000, 0.750000000000000, 0.117330950000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.626832880000000, 0.750000000000000, 0.565452010000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.373167120000000, 0.250000000000000, 0.434547990000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.873167120000000, 0.250000000000000, 0.065452010000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.126832880000000, 0.750000000000000, 0.934547990000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.439569590000000, 0.750000000000000, 0.742063070000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.560430410000000, 0.250000000000000, 0.257936930000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.060430410000000, 0.250000000000000, 0.242063070000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.939569590000000, 0.750000000000000, 0.757936930000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.101266906109971, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152957299447593, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105024123211411 ] # c*unit_cell: lattice: - [ 9.874894360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.537772330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.521621980000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.185487690000000, 0.750000000000000, 0.460448940000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.814512310000000, 0.250000000000000, 0.539551060000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.314512310000000, 0.250000000000000, 0.960448940000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.685487690000000, 0.750000000000000, 0.039551060000000 ] mass: 132.905452 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.825276970000000, 0.750000000000000, 0.382669050000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.174723030000000, 0.250000000000000, 0.617330950000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.674723030000000, 0.250000000000000, 0.882669050000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.325276970000000, 0.750000000000000, 0.117330950000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.626832880000000, 0.750000000000000, 0.565452010000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.373167120000000, 0.250000000000000, 0.434547990000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.873167120000000, 0.250000000000000, 0.065452010000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.126832880000000, 0.750000000000000, 0.934547990000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.439569590000000, 0.750000000000000, 0.742063070000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.560430410000000, 0.250000000000000, 0.257936930000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.060430410000000, 0.250000000000000, 0.242063070000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.939569590000000, 0.750000000000000, 0.757936930000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 19.749788720000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.075544660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.043243960000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.092743845000000, 0.375000000000000, 0.230224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.592743845000000, 0.375000000000000, 0.230224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.092743845000000, 0.875000000000000, 0.230224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.592743845000000, 0.875000000000000, 0.230224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.092743845000000, 0.375000000000000, 0.730224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.592743845000000, 0.375000000000000, 0.730224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.092743845000000, 0.875000000000000, 0.730224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.592743845000000, 0.875000000000000, 0.730224470000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.407256155000000, 0.125000000000000, 0.269775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.907256155000000, 0.125000000000000, 0.269775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.407256155000000, 0.625000000000000, 0.269775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.907256155000000, 0.625000000000000, 0.269775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.407256155000000, 0.125000000000000, 0.769775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.907256155000000, 0.125000000000000, 0.769775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.407256155000000, 0.625000000000000, 0.769775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.907256155000000, 0.625000000000000, 0.769775530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.157256155000000, 0.125000000000000, 0.480224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.657256155000000, 0.125000000000000, 0.480224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.157256155000000, 0.625000000000000, 0.480224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.657256155000000, 0.625000000000000, 0.480224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.157256155000000, 0.125000000000000, 0.980224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.657256155000000, 0.125000000000000, 0.980224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.157256155000000, 0.625000000000000, 0.980224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.657256155000000, 0.625000000000000, 0.980224470000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.342743845000000, 0.375000000000000, 0.019775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.842743845000000, 0.375000000000000, 0.019775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.342743845000000, 0.875000000000000, 0.019775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.842743845000000, 0.875000000000000, 0.019775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.342743845000000, 0.375000000000000, 0.519775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.842743845000000, 0.375000000000000, 0.519775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.342743845000000, 0.875000000000000, 0.519775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.842743845000000, 0.875000000000000, 0.519775530000000 ] mass: 132.905452 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.412638485000000, 0.375000000000000, 0.191334525000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.912638485000000, 0.375000000000000, 0.191334525000000 ] mass: 79.904000 reduced_to: 33 - 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symbol: Br # 53 coordinates: [ 0.337361515000000, 0.125000000000000, 0.941334525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.837361515000000, 0.125000000000000, 0.941334525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.337361515000000, 0.625000000000000, 0.941334525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.837361515000000, 0.625000000000000, 0.941334525000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.162638485000000, 0.375000000000000, 0.058665475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.662638485000000, 0.375000000000000, 0.058665475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.162638485000000, 0.875000000000000, 0.058665475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.662638485000000, 0.875000000000000, 0.058665475000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.162638485000000, 0.375000000000000, 0.558665475000000 ] mass: 79.904000 reduced_to: 57 - 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symbol: Br # 89 coordinates: [ 0.063416440000000, 0.375000000000000, 0.467273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.563416440000000, 0.375000000000000, 0.467273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.063416440000000, 0.875000000000000, 0.467273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.563416440000000, 0.875000000000000, 0.467273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.063416440000000, 0.375000000000000, 0.967273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.563416440000000, 0.375000000000000, 0.967273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.063416440000000, 0.875000000000000, 0.967273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.563416440000000, 0.875000000000000, 0.967273995000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.219784795000000, 0.375000000000000, 0.371031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.719784795000000, 0.375000000000000, 0.371031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.219784795000000, 0.875000000000000, 0.371031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.719784795000000, 0.875000000000000, 0.371031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.219784795000000, 0.375000000000000, 0.871031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.719784795000000, 0.375000000000000, 0.871031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.219784795000000, 0.875000000000000, 0.871031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.719784795000000, 0.875000000000000, 0.871031535000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.280215205000000, 0.125000000000000, 0.128968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.780215205000000, 0.125000000000000, 0.128968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.280215205000000, 0.625000000000000, 0.128968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.780215205000000, 0.625000000000000, 0.128968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.280215205000000, 0.125000000000000, 0.628968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.780215205000000, 0.125000000000000, 0.628968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.280215205000000, 0.625000000000000, 0.628968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.780215205000000, 0.625000000000000, 0.628968465000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 113 coordinates: [ 0.030215205000000, 0.125000000000000, 0.121031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.530215205000000, 0.125000000000000, 0.121031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.030215205000000, 0.625000000000000, 0.121031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.530215205000000, 0.625000000000000, 0.121031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.030215205000000, 0.125000000000000, 0.621031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 118 coordinates: [ 0.530215205000000, 0.125000000000000, 0.621031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 119 coordinates: [ 0.030215205000000, 0.625000000000000, 0.621031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 120 coordinates: [ 0.530215205000000, 0.625000000000000, 0.621031535000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 121 coordinates: [ 0.469784795000000, 0.375000000000000, 0.378968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.969784795000000, 0.375000000000000, 0.378968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.469784795000000, 0.875000000000000, 0.378968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.969784795000000, 0.875000000000000, 0.378968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.469784795000000, 0.375000000000000, 0.878968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.969784795000000, 0.375000000000000, 0.878968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.469784795000000, 0.875000000000000, 0.878968465000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.969784795000000, 0.875000000000000, 0.878968465000000 ] mass: 79.904000 reduced_to: 121born_effective_charge:- # 1 (Cs) - [ 1.323588390000000, 0.000000000000000, 0.516835420000000 ] - [ 0.000000000000000, 1.413219040000000, 0.000000000000000 ] - [ -0.269538470000000, 0.000000000000000, 1.361528830000000 ]- # 2 (Cs) - [ 1.323588390000000, 0.000000000000000, 0.516835420000000 ] - [ 0.000000000000000, 1.413219040000000, 0.000000000000000 ] - [ -0.269538470000000, 0.000000000000000, 1.361528830000000 ]- # 3 (Cs) - [ 1.323588390000000, 0.000000000000000, -0.516835420000000 ] - [ 0.000000000000000, 1.413219040000000, 0.000000000000000 ] - 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