# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a14f0649-7b9b-48c3-9af2-1055f1e1fa34/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 K2HBrO / P2_1/m (11) / materials id 24589](https://mdr.nims.go.jp/datasets/e85bd54e-3a54-4d93-90b6-e9b42651352a) ## 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: - [ 6.695455520000000, 0.000000000000000, -0.020049250000000 ] # a - [ 0.000000000000000, 4.226449820000000, 0.000000000000000 ] # b - 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symbol: Br # 10 coordinates: [ 0.823004840000000, 0.250000000000000, 0.700642160000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.149501461284803, 0.000000000000000, 0.048898797082084 ] # a* - [ 0.000000000000000, 0.236605198828553, 0.000000000000000 ] # b* - [ 0.000370386752788, 0.000000000000000, 0.123690812797958 ] # c*unit_cell: lattice: - [ 6.695455520000000, 0.000000000000000, -0.020049250000000 ] # a - [ 0.000000000000000, 4.226449820000000, 0.000000000000000 ] # b - [ -2.646920280000000, 0.000000000000000, 8.092600910000000 ] # c points: - symbol: H # 1 coordinates: [ 0.154037960000000, 0.750000000000000, 0.786766120000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.845962040000000, 0.250000000000000, 0.213233880000000 ] mass: 1.007940 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.308073020000000, 0.750000000000000, 0.826416900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.691926980000000, 0.250000000000000, 0.173583100000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: K # 83 coordinates: [ 0.352571440000000, 0.916666666666667, 0.691680910000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 84 coordinates: [ 0.852571440000000, 0.916666666666667, 0.691680910000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 85 coordinates: [ 0.147428560000000, 0.083333333333333, 0.308319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.647428560000000, 0.083333333333333, 0.308319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.147428560000000, 0.416666666666667, 0.308319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.647428560000000, 0.416666666666667, 0.308319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.147428560000000, 0.750000000000000, 0.308319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.647428560000000, 0.750000000000000, 0.308319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.147428560000000, 0.083333333333333, 0.808319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 92 coordinates: [ 0.647428560000000, 0.083333333333333, 0.808319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 93 coordinates: [ 0.147428560000000, 0.416666666666667, 0.808319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 94 coordinates: [ 0.647428560000000, 0.416666666666667, 0.808319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 95 coordinates: [ 0.147428560000000, 0.750000000000000, 0.808319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 96 coordinates: [ 0.647428560000000, 0.750000000000000, 0.808319090000000 ] mass: 39.098300 reduced_to: 85 - symbol: Br # 97 coordinates: [ 0.088497580000000, 0.250000000000000, 0.149678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.588497580000000, 0.250000000000000, 0.149678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.088497580000000, 0.583333333333333, 0.149678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.588497580000000, 0.583333333333333, 0.149678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.088497580000000, 0.916666666666667, 0.149678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.588497580000000, 0.916666666666667, 0.149678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.088497580000000, 0.250000000000000, 0.649678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.588497580000000, 0.250000000000000, 0.649678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.088497580000000, 0.583333333333333, 0.649678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.588497580000000, 0.583333333333333, 0.649678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.088497580000000, 0.916666666666667, 0.649678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.588497580000000, 0.916666666666667, 0.649678920000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.411502420000000, 0.083333333333333, 0.350321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.911502420000000, 0.083333333333333, 0.350321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.411502420000000, 0.416666666666667, 0.350321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.911502420000000, 0.416666666666667, 0.350321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.411502420000000, 0.750000000000000, 0.350321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.911502420000000, 0.750000000000000, 0.350321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.411502420000000, 0.083333333333333, 0.850321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.911502420000000, 0.083333333333333, 0.850321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.411502420000000, 0.416666666666667, 0.850321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.911502420000000, 0.416666666666667, 0.850321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.411502420000000, 0.750000000000000, 0.850321080000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.911502420000000, 0.750000000000000, 0.850321080000000 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (H) - [ 0.124584490000000, 0.000000000000000, -0.027750640000000 ] - [ 0.000000000000000, 0.455293080000000, 0.000000000000000 ] - [ -0.040730570000000, 0.000000000000000, 0.213797190000000 ]- # 2 (H) - [ 0.124584490000000, 0.000000000000000, -0.027750640000000 ] - [ 0.000000000000000, 0.455293080000000, 0.000000000000000 ] - [ -0.040730570000000, 0.000000000000000, 0.213797190000000 ]- # 3 (O) - [ -1.282133910000000, 0.000000000000000, 0.017525130000000 ] - [ 0.000000000000000, -1.558572670000000, 0.000000000000000 ] - [ 0.027801030000000, 0.000000000000000, -1.405751830000000 ]- # 4 (O) - [ -1.282133910000000, 0.000000000000000, 0.017525130000000 ] - [ 0.000000000000000, -1.558572670000000, 0.000000000000000 ] - [ 0.027801030000000, 0.000000000000000, -1.405751830000000 ]- # 5 (K) - [ 1.166009490000000, 0.000000000000000, 0.035526650000000 ] - [ 0.000000000000000, 1.093123990000000, 0.000000000000000 ] - [ 0.037685860000000, 0.000000000000000, 1.175893150000000 ]- # 6 (K) - [ 1.166009490000000, 0.000000000000000, 0.035526650000000 ] - [ 0.000000000000000, 1.093123990000000, 0.000000000000000 ] - [ 0.037685860000000, 0.000000000000000, 1.175893150000000 ]- # 7 (K) - [ 1.114920410000000, 0.000000000000000, -0.031738860000000 ] - [ 0.000000000000000, 1.124575540000000, 0.000000000000000 ] - [ -0.038212620000000, 0.000000000000000, 1.146703820000000 ]- # 8 (K) - [ 1.114920410000000, 0.000000000000000, -0.031738860000000 ] - [ 0.000000000000000, 1.124575540000000, 0.000000000000000 ] - [ -0.038212620000000, 0.000000000000000, 1.146703820000000 ]- # 9 (Br) - [ -1.123380480000000, 0.000000000000000, 0.006437720000000 ] - [ 0.000000000000000, -1.114419950000000, 0.000000000000000 ] - [ 0.013456290000000, 0.000000000000000, -1.130642330000000 ]- # 10 (Br) - [ -1.123380480000000, 0.000000000000000, 0.006437720000000 ] - 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