# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54301c82-f9a7-42b7-95ea-a681fe2900ab/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 Na4Br2O / I4/mmm (139) / materials id 28599](https://mdr.nims.go.jp/datasets/5f7bac5f-f78b-4826-9d2a-fe3b0e3eca19) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.222504700840127, 0.000000000000000, 0.067322193773636 ] # b* - [ 0.222504700840127, 0.222504700840127, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.494287070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.494287070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.853942569999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.347285940000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.152714060000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.847285940000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652714060000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.150834310000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349165690000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650834310000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.849165690000000 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 13.482861210000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.482861210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.853942569999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.152714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - 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symbol: Na # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.652714060000000 ] mass: 22.989769 reduced_to: 37 - 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symbol: Br # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.349165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.650834310000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.849165690000000 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.849165690000000 ] mass: 79.904000 reduced_to: 100born_effective_charge:- # 1 (O) - [ -1.868524650000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.868524650000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.766260790000000 ]- # 2 (Na) - [ 1.135301880000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.135301880000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.044574610000000 ]- # 3 (Na) - [ 0.842740640000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.127215750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.041060670000000 ]- # 4 (Na) - [ 1.135301880000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.135301880000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.044574610000000 ]- # 5 (Na) - [ 1.127215750000000, 0.000000000000000, 0.000000000000000 ] - 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