# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c4119f4-bb5e-4fe1-973b-9cdd9bf55323/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 Rb2HBrO / P2_1/m (11) / materials id 24007](https://mdr.nims.go.jp/datasets/78d49ed5-ff3b-4df8-bc78-f22b0088f346) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.915558100000000, 0.000000000000000, -0.091334950000000 ] # a - [ 0.000000000000000, 4.433455409999999, 0.000000000000000 ] # b - 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symbol: Rb # 10 coordinates: [ 0.716082330000000, 0.750000000000000, 0.963919300000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.145207020309079, 0.000000000000000, 0.045848664452274 ] # a* - [ 0.000000000000000, 0.225557698797291, 0.000000000000000 ] # b* - [ 0.001558270518135, 0.000000000000000, 0.117986710494487 ] # c*unit_cell: lattice: - [ 6.915558100000000, 0.000000000000000, -0.091334950000000 ] # a - [ 0.000000000000000, 4.433455410000000, 0.000000000000000 ] # b - [ -2.687328950000000, 0.000000000000000, 8.511022820000001 ] # c points: - symbol: H # 1 coordinates: [ 0.158790860000000, 0.750000000000000, 0.788705940000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.841209140000000, 0.250000000000000, 0.211294060000000 ] mass: 1.007940 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.307846590000000, 0.750000000000000, 0.827697700000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.692153410000000, 0.250000000000000, 0.172302300000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Rb # 101 coordinates: [ 0.146767505000000, 0.750000000000000, 0.307643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.646767505000000, 0.750000000000000, 0.307643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.146767505000000, 0.083333333333333, 0.807643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.646767505000000, 0.083333333333333, 0.807643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.146767505000000, 0.416666666666667, 0.807643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 106 coordinates: [ 0.646767505000000, 0.416666666666667, 0.807643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 107 coordinates: [ 0.146767505000000, 0.750000000000000, 0.807643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 108 coordinates: [ 0.646767505000000, 0.750000000000000, 0.807643150000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 109 coordinates: [ 0.358041165000000, 0.250000000000000, 0.481959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.858041165000000, 0.250000000000000, 0.481959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.358041165000000, 0.583333333333333, 0.481959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.858041165000000, 0.583333333333333, 0.481959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.358041165000000, 0.916666666666667, 0.481959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.858041165000000, 0.916666666666667, 0.481959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.358041165000000, 0.250000000000000, 0.981959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 116 coordinates: [ 0.858041165000000, 0.250000000000000, 0.981959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 117 coordinates: [ 0.358041165000000, 0.583333333333333, 0.981959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 118 coordinates: [ 0.858041165000000, 0.583333333333333, 0.981959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 119 coordinates: [ 0.358041165000000, 0.916666666666667, 0.981959650000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 120 coordinates: [ 0.858041165000000, 0.916666666666667, 0.981959650000000 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (H) - [ 0.076420830000000, 0.000000000000000, -0.056315770000000 ] - [ 0.000000000000000, 0.450136800000000, 0.000000000000000 ] - [ -0.064958180000000, 0.000000000000000, 0.219982370000000 ]- # 2 (H) - [ 0.076420830000000, 0.000000000000000, -0.056315770000000 ] - [ 0.000000000000000, 0.450136800000000, 0.000000000000000 ] - [ -0.064958180000000, 0.000000000000000, 0.219982370000000 ]- # 3 (O) - [ -1.241161030000000, 0.000000000000000, 0.046493860000000 ] - [ 0.000000000000000, -1.648589830000000, 0.000000000000000 ] - [ 0.046478300000000, 0.000000000000000, -1.445830200000000 ]- # 4 (O) - [ -1.241161030000000, 0.000000000000000, 0.046493860000000 ] - [ 0.000000000000000, -1.648589830000000, 0.000000000000000 ] - [ 0.046478300000000, 0.000000000000000, -1.445830200000000 ]- # 5 (Br) - [ -1.176673900000000, 0.000000000000000, 0.016189450000000 ] - [ 0.000000000000000, -1.121926740000000, 0.000000000000000 ] - [ 0.023109910000000, 0.000000000000000, -1.182081070000000 ]- # 6 (Br) - [ -1.176673900000000, 0.000000000000000, 0.016189450000000 ] - [ 0.000000000000000, -1.121926740000000, 0.000000000000000 ] - [ 0.023109910000000, 0.000000000000000, -1.182081070000000 ]- # 7 (Rb) - [ 1.218599960000000, 0.000000000000000, 0.036665000000000 ] - [ 0.000000000000000, 1.137442440000000, 0.000000000000000 ] - [ 0.042746620000000, 0.000000000000000, 1.203542830000000 ]- # 8 (Rb) - [ 1.122814140000000, 0.000000000000000, -0.043032540000000 ] - [ 0.000000000000000, 1.182937340000000, 0.000000000000000 ] - [ -0.047376650000000, 0.000000000000000, 1.204386070000000 ]- # 9 (Rb) - [ 1.122814140000000, 0.000000000000000, -0.043032540000000 ] - [ 0.000000000000000, 1.182937340000000, 0.000000000000000 ] - [ -0.047376650000000, 0.000000000000000, 1.204386070000000 ]- # 10 (Rb) - [ 1.218599960000000, 0.000000000000000, 0.036665000000000 ] - 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