# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77e80c36-749e-4dd8-9a62-3047ce065eb7/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 SrTlPS4 / Pnma (62) / materials id 17090](https://mdr.nims.go.jp/datasets/2e8a19d0-d135-403b-b7a6-06928c8a663e) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.524229070000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.518244400000000, 0.000000000000000 ] # b - 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symbol: Tl # 110 coordinates: [ 0.389851000000000, 0.625000000000000, 0.312213740000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.389851000000000, 0.125000000000000, 0.812213740000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 112 coordinates: [ 0.389851000000000, 0.625000000000000, 0.812213740000000 ] mass: 204.383300 reduced_to: 109born_effective_charge:- # 1 (P) - [ 2.378385980000000, 0.000000000000000, 0.238498760000000 ] - [ 0.000000000000000, 2.490472160000000, 0.000000000000000 ] - [ 0.010769570000000, 0.000000000000000, 2.591440170000000 ]- # 2 (P) - [ 2.378385980000000, 0.000000000000000, -0.238498760000000 ] - [ 0.000000000000000, 2.490472160000000, 0.000000000000000 ] - [ -0.010769570000000, 0.000000000000000, 2.591440170000000 ]- # 3 (P) - [ 2.378385980000000, 0.000000000000000, -0.238498760000000 ] - [ 0.000000000000000, 2.490472160000000, 0.000000000000000 ] - [ -0.010769570000000, 0.000000000000000, 2.591440170000000 ]- # 4 (P) - [ 2.378385980000000, 0.000000000000000, 0.238498760000000 ] - 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