# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96f941e9-7e0b-409b-bd4b-56d88ecaeb79/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 TlPbCl3 / Fmm2 (42) / materials id 676598](https://mdr.nims.go.jp/datasets/cc727fc0-b7bd-4623-afb7-ce309433ac7a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fmm2" number: 42 Hall_symbol: "F 2 -2"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 8.199418359999999, 8.376143310000000 ] # a - [ 7.653771615000000, 0.000000000000000, 8.376143310000000 ] # b - [ 7.653771615000000, 8.199418359999999, 0.000000000000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.526960050000000, 0.154771950000000, 0.473039950000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.154771950000000, 0.526960050000000, 0.845228050000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.351891430000000, 0.642535050000000, 0.975568510000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.024431490000000, 0.969994990000000, 0.648108570000000 ] mass: 204.383300 - symbol: Tl # 5 coordinates: [ 0.485726500000000, 0.999067000000000, 0.000933000000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.969994990000000, 0.024431490000000, 0.357464950000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.642535050000000, 0.351891430000000, 0.030005010000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.999067000000000, 0.485726500000000, 0.514273500000000 ] mass: 204.383300 - symbol: Pb # 9 coordinates: [ 0.750413570000000, 0.750413570000000, 0.749586430000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.864365210000000, 0.864365210000000, 0.135634790000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.350547670000000, 0.646060510000000, 0.353939490000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.846807710000000, 0.488891750000000, 0.153192290000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.646060510000000, 0.350547670000000, 0.649452330000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.488891750000000, 0.846807710000000, 0.511108250000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.142688880000000, 0.142688880000000, 0.857311120000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.250413570000000, 0.250413570000000, 0.249586430000000 ] mass: 207.200000 - symbol: Cl # 17 coordinates: [ 0.787068430000000, 0.836649670000000, 0.440166990000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.060590040000000, 0.698463020000000, 0.569342460000000 ] mass: 35.453000 - 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symbol: Tl # 4 coordinates: [ 0.309051780000000, 0.336270030000000, 0.997213240000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.243329750000000, 0.242396750000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.190948220000000, 0.163729970000000, 0.997213240000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.190948220000000, 0.836270030000000, 0.997213240000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.500000000000000, 0.256670250000000, 0.242396750000000 ] mass: 204.383300 reduced_to: 8 - symbol: Tl # 9 coordinates: [ 0.313905950000000, 0.500000000000000, 0.340866000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 10 coordinates: [ 0.186094050000000, 0.000000000000000, 0.340866000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 11 coordinates: [ 0.309051780000000, 0.163729970000000, 0.497213240000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 12 coordinates: [ 0.309051780000000, 0.836270030000000, 0.497213240000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.743329750000000, 0.742396750000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 14 coordinates: [ 0.190948220000000, 0.663729970000000, 0.497213240000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 15 coordinates: [ 0.190948220000000, 0.336270030000000, 0.497213240000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.756670250000000, 0.742396750000000 ] mass: 204.383300 reduced_to: 8 - symbol: Tl # 17 coordinates: [ 0.813905950000000, 0.000000000000000, 0.340866000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 18 coordinates: [ 0.686094050000000, 0.500000000000000, 0.340866000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 19 coordinates: [ 0.809051780000000, 0.663729970000000, 0.497213240000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 20 coordinates: [ 0.809051780000000, 0.336270030000000, 0.497213240000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 21 coordinates: [ 0.500000000000000, 0.243329750000000, 0.742396750000000 ] mass: 204.383300 reduced_to: 5 - 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