# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/315c51d2-515c-4370-8d66-28f2b67f4186/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 Tl2Pt5S6 / P2_1/c (14) / materials id 28805](https://mdr.nims.go.jp/datasets/2a90b92b-a42d-4fa1-8872-a9a081352d4e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.926146780000000, 0.000000000000000, -0.005841960000000 ] # a - [ 0.000000000000000, 6.961797910000000, 0.000000000000000 ] # b - 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[ 0.024988790000000, -0.170604500000000, -0.093005900000000 ] - [ 0.234586910000000, -1.475665750000000, -1.194510960000000 ] - [ -0.973348270000000, -0.689705510000000, -1.333009470000000 ]- # 17 (Pt) - [ 0.024988790000000, 0.170604500000000, -0.093005900000000 ] - [ -0.234586910000000, -1.475665750000000, 1.194510960000000 ] - [ -0.973348270000000, 0.689705510000000, -1.333009470000000 ]- # 18 (Pt) - [ 0.024988790000000, -0.170604500000000, -0.093005900000000 ] - [ 0.234586910000000, -1.475665750000000, -1.194510960000000 ] - [ -0.973348270000000, -0.689705510000000, -1.333009470000000 ]- # 19 (Pt) - [ -1.743050260000000, 0.417023480000000, -0.255767300000000 ] - [ 0.503753310000000, -2.398133700000000, 0.251563380000000 ] - [ -0.001780590000000, 0.115714820000000, 0.554425140000000 ]- # 20 (Pt) - [ -1.743050260000000, -0.417023480000000, -0.255767300000000 ] - [ -0.503753310000000, -2.398133700000000, -0.251563380000000 ] - [ -0.001780590000000, -0.115714820000000, 0.554425140000000 ]- # 21 (Pt) - [ -1.800690010000000, 0.480199260000000, 0.917139650000000 ] - [ -0.034321510000000, 0.884473170000000, 0.210207170000000 ] - [ 0.776723790000000, 0.195048320000000, -1.717125040000000 ]- # 22 (Pt) - [ -1.800690010000000, -0.480199260000000, 0.917139650000000 ] - [ 0.034321510000000, 0.884473170000000, -0.210207170000000 ] - [ 0.776723790000000, -0.195048320000000, -1.717125040000000 ]- # 23 (Tl) - [ 2.123134980000000, -0.101575480000000, -0.180332780000000 ] - [ -0.210944340000000, 1.572195600000000, -0.238399240000000 ] - [ -0.272232110000000, -0.039928350000000, 3.069170730000000 ]- # 24 (Tl) - [ 2.123134980000000, 0.101575480000000, -0.180332780000000 ] - [ 0.210944340000000, 1.572195600000000, 0.238399240000000 ] - [ -0.272232110000000, 0.039928350000000, 3.069170730000000 ]- # 25 (Tl) - [ 2.123134980000000, -0.101575480000000, -0.180332780000000 ] - [ -0.210944340000000, 1.572195600000000, -0.238399240000000 ] - [ -0.272232110000000, -0.039928350000000, 3.069170730000000 ]- # 26 (Tl) - 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