# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9754b91-3aec-4216-b215-62a5effd0b70/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 BiBr / C2/m (12) / materials id 568758](https://mdr.nims.go.jp/datasets/f6573bd7-51ca-4736-9db3-1bd0e4f57052) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.806263735000000, -2.110438260000000, 0.066563790000000 ] # a - [ 6.806263735000000, 2.110438260000000, 0.066563790000000 ] # b - [ -6.340329900000000, 0.000000000000000, 19.119208560000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.169044760000000, 0.169044760000000, 0.493175980000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.830955240000000, 0.830955240000000, 0.506824020000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.175541090000000, 0.175541090000000, 0.007480270000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.200193490000000, 0.200193490000000, 0.649430750000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.799806510000000, 0.799806510000000, 0.350569250000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.824458910000000, 0.824458910000000, 0.992519730000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.066460200000000, 0.066460200000000, 0.850779200000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.933539800000000, 0.933539800000000, 0.149220800000000 ] mass: 208.980400 - symbol: Br # 9 coordinates: [ 0.144710290000000, 0.144710290000000, 0.312907380000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.440905960000000, 0.440905960000000, 0.882408840000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.454343260000000, 0.454343260000000, 0.389226340000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.545656740000000, 0.545656740000000, 0.610773660000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.559094040000000, 0.559094040000000, 0.117591160000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.686155870000000, 0.686155870000000, 0.811993620000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.313844130000000, 0.313844130000000, 0.188006380000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.855289710000000, 0.855289710000000, 0.687092620000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.073224263842482, -0.236917615396150, 0.024282699149864 ] # a* - [ 0.073224263842482, 0.236917615396150, 0.024282699149864 ] # b* - [ -0.000509862582023, 0.000000000000000, 0.052134339133247 ] # c*unit_cell: lattice: - [ 13.612527470000000, 0.000000000000000, 0.133127580000000 ] # a - [ 0.000000000000000, 4.220876520000000, 0.000000000000000 ] # b - [ -6.340329900000000, 0.000000000000000, 19.119208560000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.669044760000000, 0.500000000000000, 0.493175980000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.330955240000000, 0.500000000000000, 0.506824020000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.675541090000000, 0.500000000000000, 0.007480270000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.200193490000000, 0.000000000000000, 0.649430750000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.799806510000000, 0.000000000000000, 0.350569250000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.324458910000000, 0.500000000000000, 0.992519730000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.566460200000000, 0.500000000000000, 0.850779200000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.433539800000000, 0.500000000000000, 0.149220800000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.169044760000000, 0.000000000000000, 0.493175980000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.830955240000000, 0.000000000000000, 0.506824020000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 11 coordinates: [ 0.175541090000000, 0.000000000000000, 0.007480270000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 12 coordinates: [ 0.700193490000000, 0.500000000000000, 0.649430750000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 13 coordinates: [ 0.299806510000000, 0.500000000000000, 0.350569250000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 14 coordinates: [ 0.824458910000000, 0.000000000000000, 0.992519730000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 15 coordinates: [ 0.066460200000000, 0.000000000000000, 0.850779200000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 16 coordinates: [ 0.933539800000000, 0.000000000000000, 0.149220800000000 ] mass: 208.980400 reduced_to: 8 - symbol: Br # 17 coordinates: [ 0.644710290000000, 0.500000000000000, 0.312907380000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.440905960000000, 0.000000000000000, 0.882408840000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.954343260000000, 0.500000000000000, 0.389226340000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.045656740000000, 0.500000000000000, 0.610773660000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.559094040000000, 0.000000000000000, 0.117591160000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.186155870000000, 0.500000000000000, 0.811993620000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.813844130000000, 0.500000000000000, 0.188006380000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.355289710000000, 0.500000000000000, 0.687092620000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.144710290000000, 0.000000000000000, 0.312907380000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 26 coordinates: [ 0.940905960000000, 0.500000000000000, 0.882408840000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 27 coordinates: [ 0.454343260000000, 0.000000000000000, 0.389226340000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 28 coordinates: [ 0.545656740000000, 0.000000000000000, 0.610773660000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 29 coordinates: [ 0.059094040000000, 0.500000000000000, 0.117591160000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 30 coordinates: [ 0.686155870000000, 0.000000000000000, 0.811993620000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 31 coordinates: [ 0.313844130000000, 0.000000000000000, 0.188006380000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 32 coordinates: [ 0.855289710000000, 0.000000000000000, 0.687092620000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 13.612527470000000, 0.000000000000000, 0.133127580000000 ] # a - [ 0.000000000000000, 16.883506080000000, 0.000000000000000 ] # b - [ -6.340329900000000, 0.000000000000000, 19.119208560000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.669044760000000, 0.125000000000000, 0.493175980000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.669044760000000, 0.375000000000000, 0.493175980000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.669044760000000, 0.625000000000000, 0.493175980000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.669044760000000, 0.875000000000000, 0.493175980000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.330955240000000, 0.125000000000000, 0.506824020000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.330955240000000, 0.375000000000000, 0.506824020000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 7 coordinates: [ 0.330955240000000, 0.625000000000000, 0.506824020000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.330955240000000, 0.875000000000000, 0.506824020000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 9 coordinates: [ 0.675541090000000, 0.125000000000000, 0.007480270000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.675541090000000, 0.375000000000000, 0.007480270000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.675541090000000, 0.625000000000000, 0.007480270000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.675541090000000, 0.875000000000000, 0.007480270000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.200193490000000, 0.000000000000000, 0.649430750000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.200193490000000, 0.250000000000000, 0.649430750000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.200193490000000, 0.500000000000000, 0.649430750000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.200193490000000, 0.750000000000000, 0.649430750000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.799806510000000, 0.000000000000000, 0.350569250000000 ] mass: 208.980400 reduced_to: 17 - 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symbol: Br # 108 coordinates: [ 0.454343260000000, 0.750000000000000, 0.389226340000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 109 coordinates: [ 0.545656740000000, 0.000000000000000, 0.610773660000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 110 coordinates: [ 0.545656740000000, 0.250000000000000, 0.610773660000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 111 coordinates: [ 0.545656740000000, 0.500000000000000, 0.610773660000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 112 coordinates: [ 0.545656740000000, 0.750000000000000, 0.610773660000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 113 coordinates: [ 0.059094040000000, 0.125000000000000, 0.117591160000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 114 coordinates: [ 0.059094040000000, 0.375000000000000, 0.117591160000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 115 coordinates: [ 0.059094040000000, 0.625000000000000, 0.117591160000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 116 coordinates: [ 0.059094040000000, 0.875000000000000, 0.117591160000000 ] mass: 79.904000 reduced_to: 81 - 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