# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1194f54e-7c7a-4623-9392-d778892008b8/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 HgHClO4 / Pbcm (57) / materials id 24294](https://mdr.nims.go.jp/datasets/7e2659af-3751-4fa1-84d1-b0f8802a53d8) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.651176630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.477014410000001, 0.000000000000000 ] # b - 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symbol: Cl # 93 coordinates: [ 0.004016905000000, 0.440382000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.504016905000000, 0.440382000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.004016905000000, 0.440382000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.504016905000000, 0.440382000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Hg # 97 coordinates: [ 0.222583750000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.722583750000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.222583750000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.722583750000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.277416250000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 102 coordinates: [ 0.777416250000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 103 coordinates: [ 0.277416250000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 104 coordinates: [ 0.777416250000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 105 coordinates: [ 0.277416250000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.777416250000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.277416250000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.777416250000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.222583750000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 110 coordinates: [ 0.722583750000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 111 coordinates: [ 0.222583750000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 112 coordinates: [ 0.722583750000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 109born_effective_charge:- # 1 (H) - [ 0.626374430000000, 0.546263160000000, 0.000000000000000 ] - [ 0.775866380000000, 1.672151470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.016283520000000 ]- # 2 (H) - [ 0.626374430000000, -0.546263160000000, 0.000000000000000 ] - [ -0.775866380000000, 1.672151470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.016283520000000 ]- # 3 (H) - [ 0.626374430000000, 0.546263160000000, 0.000000000000000 ] - [ 0.775866380000000, 1.672151470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.016283520000000 ]- # 4 (H) - [ 0.626374430000000, -0.546263160000000, 0.000000000000000 ] - 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