# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb76b251-0402-4971-857d-e502d7f42b89/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 HgBr / I4/mmm (139) / materials id 23177](https://mdr.nims.go.jp/datasets/ea0e26ae-61c4-4b00-bc05-010137242eab) ## 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, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 11.252223050000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.344704570000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.155295430000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.844704570000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.655295430000000 ] mass: 79.904000 reduced_to: 2 - symbol: Hg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.115164150000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384835850000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.615164150000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884835850000000 ] mass: 200.590000 reduced_to: 6supercell: lattice: - 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symbol: Hg # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.807582075000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.807582075000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.442417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.942417925000000 ] mass: 200.590000 reduced_to: 91 - 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