# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/396add74-db35-4a3e-a2d6-99660df89fcb/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 Cs4Ti3S14 / C2/c (15) / materials id 542011](https://mdr.nims.go.jp/datasets/67100148-6ccc-4525-bb91-5d6f21ab85e0) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.570130655000000, -4.184553395000000, 0.084352855000000 ] # a - [ 10.570130655000000, 4.184553395000000, 0.084352855000000 ] # b - [ -5.702515170000000, 0.000000000000000, 12.536234390000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.617674460000000, 0.975065920000000, 0.888612520000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.024934080000000, 0.382325540000000, 0.611387480000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.382325540000000, 0.024934080000000, 0.111387480000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.975065920000000, 0.617674460000000, 0.388612520000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.324284140000000, 0.802744140000000, 0.647209190000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.197255860000000, 0.675715860000000, 0.852790810000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.675715860000000, 0.197255860000000, 0.352790810000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.802744140000000, 0.324284140000000, 0.147209190000000 ] mass: 132.905452 - symbol: Ti # 9 coordinates: [ 0.588401770000000, 0.077104650000000, 0.583212570000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.922895350000000, 0.411598230000000, 0.916787430000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.411598230000000, 0.922895350000000, 0.416787430000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.077104650000000, 0.588401770000000, 0.083212570000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.762602060000000, 0.237397940000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.237397940000000, 0.762602060000000, 0.250000000000000 ] mass: 47.867000 - symbol: S # 15 coordinates: [ 0.800871590000000, 0.118600970000000, 0.885052160000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.881399030000000, 0.199128410000000, 0.614947840000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.199128410000000, 0.881399030000000, 0.114947840000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.118600970000000, 0.800871590000000, 0.385052160000000 ] mass: 32.065000 - 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symbol: Cs # 2 coordinates: [ 0.703629810000000, 0.678695730000000, 0.611387480000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.703629810000000, 0.321304270000000, 0.111387480000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.796370190000000, 0.821304270000000, 0.388612520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.563514140000000, 0.239230000000000, 0.647209190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.936485860000000, 0.739230000000000, 0.852790810000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.936485860000000, 0.260770000000000, 0.352790810000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.563514140000000, 0.760770000000000, 0.147209190000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.296370190000000, 0.678695730000000, 0.888612520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.203629810000000, 0.178695730000000, 0.611387480000000 ] mass: 132.905452 reduced_to: 2 - 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symbol: S # 83 coordinates: [ 0.353663970000000, 0.966575780000000, 0.102180700000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 84 coordinates: [ 0.146336030000000, 0.466575780000000, 0.397819300000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 21.140261310000000, 0.000000000000000, 0.168705710000000 ] # a - [ 0.000000000000000, 8.369106790000000, 0.000000000000000 ] # b - [ -5.702515170000000, 0.000000000000000, 12.536234390000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.796370190000000, 0.178695730000000, 0.888612520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.703629810000000, 0.678695730000000, 0.611387480000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.703629810000000, 0.321304270000000, 0.111387480000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.796370190000000, 0.821304270000000, 0.388612520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.563514140000000, 0.239230000000000, 0.647209190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.936485860000000, 0.739230000000000, 0.852790810000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.936485860000000, 0.260770000000000, 0.352790810000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.563514140000000, 0.760770000000000, 0.147209190000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.296370190000000, 0.678695730000000, 0.888612520000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.203629810000000, 0.178695730000000, 0.611387480000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 11 coordinates: [ 0.203629810000000, 0.821304270000000, 0.111387480000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.296370190000000, 0.321304270000000, 0.388612520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 13 coordinates: [ 0.063514140000000, 0.739230000000000, 0.647209190000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.436485860000000, 0.239230000000000, 0.852790810000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 15 coordinates: [ 0.436485860000000, 0.760770000000000, 0.352790810000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 16 coordinates: [ 0.063514140000000, 0.260770000000000, 0.147209190000000 ] mass: 132.905452 reduced_to: 8 - symbol: Ti # 17 coordinates: [ 0.832753210000000, 0.244351440000000, 0.583212570000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.667246790000000, 0.744351440000000, 0.916787430000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.667246790000000, 0.255648560000000, 0.416787430000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.832753210000000, 0.755648560000000, 0.083212570000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.737397940000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.262602060000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.332753210000000, 0.744351440000000, 0.583212570000000 ] mass: 47.867000 reduced_to: 17 - 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