# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b396032-05f6-43f1-b26f-fd8cb1bee7bc/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 Br / Cmce (64) / materials id 23154](https://mdr.nims.go.jp/datasets/8ded546c-05e8-4147-aca1-26a45b5cf568) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.589257155000000, -1.999719735000000, 0.000000000000000 ] # a - [ 3.589257155000000, 1.999719735000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.571547460000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.153115610000000, 0.846884390000000, 0.120313300000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.346884390000000, 0.653115610000000, 0.620313300000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.653115610000000, 0.346884390000000, 0.379686700000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.846884390000000, 0.153115610000000, 0.879686700000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.139304591008052, -0.250035038034967, 0.000000000000000 ] # a* - [ 0.139304591008052, 0.250035038034967, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116665048483556 ] # c*unit_cell: lattice: - [ 7.178514310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.999439470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.571547460000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.846884390000000, 0.120313300000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.653115610000000, 0.620313300000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.346884390000000, 0.379686700000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.153115610000000, 0.879686700000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.346884390000000, 0.120313300000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.153115610000000, 0.620313300000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.846884390000000, 0.379686700000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.653115610000000, 0.879686700000000 ] mass: 79.904000 reduced_to: 4supercell: lattice: - [ 14.357028619999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.997757880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.143094919999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.211721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.211721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.461721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.461721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.711721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.711721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.000000000000000, 0.961721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.961721097500000, 0.060156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.211721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.211721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.461721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.461721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.711721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.711721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.961721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.961721097500000, 0.560156650000000 ] mass: 79.904000 reduced_to: 1 - 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symbol: Br # 98 coordinates: [ 0.750000000000000, 0.211721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 99 coordinates: [ 0.250000000000000, 0.461721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 100 coordinates: [ 0.750000000000000, 0.461721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 101 coordinates: [ 0.250000000000000, 0.711721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 102 coordinates: [ 0.750000000000000, 0.711721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 103 coordinates: [ 0.250000000000000, 0.961721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 104 coordinates: [ 0.750000000000000, 0.961721097500000, 0.189843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 105 coordinates: [ 0.250000000000000, 0.211721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 106 coordinates: [ 0.750000000000000, 0.211721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 107 coordinates: [ 0.250000000000000, 0.461721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 108 coordinates: [ 0.750000000000000, 0.461721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 109 coordinates: [ 0.250000000000000, 0.711721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 110 coordinates: [ 0.750000000000000, 0.711721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 111 coordinates: [ 0.250000000000000, 0.961721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 112 coordinates: [ 0.750000000000000, 0.961721097500000, 0.689843350000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 113 coordinates: [ 0.250000000000000, 0.163278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 114 coordinates: [ 0.750000000000000, 0.163278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 115 coordinates: [ 0.250000000000000, 0.413278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 116 coordinates: [ 0.750000000000000, 0.413278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 117 coordinates: [ 0.250000000000000, 0.663278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 118 coordinates: [ 0.750000000000000, 0.663278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 119 coordinates: [ 0.250000000000000, 0.913278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 120 coordinates: [ 0.750000000000000, 0.913278902500000, 0.439843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 121 coordinates: [ 0.250000000000000, 0.163278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 122 coordinates: [ 0.750000000000000, 0.163278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 123 coordinates: [ 0.250000000000000, 0.413278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 124 coordinates: [ 0.750000000000000, 0.413278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 125 coordinates: [ 0.250000000000000, 0.663278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 126 coordinates: [ 0.750000000000000, 0.663278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 127 coordinates: [ 0.250000000000000, 0.913278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 128 coordinates: [ 0.750000000000000, 0.913278902500000, 0.939843350000000 ] mass: 79.904000 reduced_to: 49born_effective_charge:- # 1 (Br) - [ 0.000000000000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.398393290000000 ] - [ 0.000000000000000, -2.677729220000000, 0.000000000000000 ]- # 2 (Br) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.398393290000000 ] - [ -0.000000000000000, 2.677729220000000, 0.000000000000000 ]- # 3 (Br) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.398393290000000 ] - [ -0.000000000000000, 2.677729220000000, 0.000000000000000 ]- # 4 (Br) - [ 0.000000000000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.398393290000000 ] - [ 0.000000000000000, -2.677729220000000, 0.000000000000000 ]dielectric_constant: - [ 2.697195350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.510686160000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.461452220000002 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0114665800000000, 0.0146021500000000, -0.0061729000000000 ] - [ 0.0000216600000000, 0.0144934000000000, -0.0059971700000000 ] - [ 0.0001617200000000, 0.0144935500000000, -0.0059943400000000 ] - [ -0.0000057600000000, 0.0144933000000000, -0.0059972600000000 ] - [ 0.0000025700000000, 0.0144933000000000, -0.0059984900000000 ] - [ 0.0000009200000000, 0.0144932800000000, -0.0059973100000000 ] - [ 0.0001617600000000, 0.0144959700000000, -0.0059976000000000 ] - 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