# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37ae80e2-db43-47ad-a113-ae5fd17867a6/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 HgF / I4/mmm (139) / materials id 706](https://mdr.nims.go.jp/datasets/063780c2-c26c-41a1-8773-07d8d30d194b) ## 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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symbol: Hg # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.557948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.557948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.442051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.942051765000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.307948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.807948235000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.807948235000000 ] mass: 200.590000 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.383590560000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.383590560000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.516982400000000 ]- # 2 (F) - [ -1.383590560000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.383590560000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.516982400000000 ]- # 3 (Hg) - [ 1.383590560000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.383590560000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.516982400000000 ]- # 4 (Hg) - [ 1.383590560000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.383590560000000, 0.000000000000000 ] - 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