# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf38de9e-ac5f-46ca-96ec-480515083a32/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 TlPPbS4 / Pnma (62) / materials id 510646](https://mdr.nims.go.jp/datasets/3b5ade85-2c3e-4c30-8d15-71caee24c78a) ## 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: - [ 12.354337870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.484857460000000, 0.000000000000000 ] # b - 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symbol: Tl # 13 coordinates: [ 0.889922350000000, 0.375000000000000, 0.437648455000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.889922350000000, 0.875000000000000, 0.437648455000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.889922350000000, 0.375000000000000, 0.937648455000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.889922350000000, 0.875000000000000, 0.937648455000000 ] mass: 204.383300 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.629322010000000, 0.125000000000000, 0.445963745000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.629322010000000, 0.625000000000000, 0.445963745000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.629322010000000, 0.125000000000000, 0.945963745000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.629322010000000, 0.625000000000000, 0.945963745000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.370677990000000, 0.375000000000000, 0.054036255000000 ] mass: 207.200000 reduced_to: 21 - 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symbol: S # 85 coordinates: [ 0.752188060000000, 0.249451885000000, 0.068364695000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.752188060000000, 0.749451885000000, 0.068364695000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.752188060000000, 0.249451885000000, 0.568364695000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.752188060000000, 0.749451885000000, 0.568364695000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.252188060000000, 0.000548115000000, 0.181635305000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.252188060000000, 0.500548115000000, 0.181635305000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.252188060000000, 0.000548115000000, 0.681635305000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.252188060000000, 0.500548115000000, 0.681635305000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.747811940000000, 0.250548115000000, 0.318364695000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.747811940000000, 0.750548115000000, 0.318364695000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.747811940000000, 0.250548115000000, 0.818364695000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.747811940000000, 0.750548115000000, 0.818364695000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.752188060000000, 0.000548115000000, 0.068364695000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.752188060000000, 0.500548115000000, 0.068364695000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.752188060000000, 0.000548115000000, 0.568364695000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.752188060000000, 0.500548115000000, 0.568364695000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.247811940000000, 0.250548115000000, 0.431635305000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.247811940000000, 0.750548115000000, 0.431635305000000 ] mass: 32.065000 reduced_to: 101 - 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