# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1db0d22-5ade-4e08-9060-578ca58ea0cf/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 CsSiTe3 / Cc (9) / materials id 570957](https://mdr.nims.go.jp/datasets/b52cff1d-2c9c-4e5c-87dc-5d221d1fb434) ## 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: "Cc" number: 9 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.208297380000000, -6.834028305000000, -0.006702830000000 ] # a - [ 4.208297380000000, 6.834028305000000, -0.006702830000000 ] # b - [ -2.463672880000000, 0.000000000000000, 13.079585549999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.777959680000000, 0.281511120000000, 0.191964590000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.344673600000000, 0.525503180000000, 0.413366880000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.281511120000000, 0.777959680000000, 0.691964590000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.525503180000000, 0.344673600000000, 0.913366880000000 ] mass: 132.905452 - symbol: Si # 5 coordinates: [ 0.944090770000000, 0.830280290000000, 0.389060930000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.101357480000000, 0.940764400000000, 0.130304700000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.940764400000000, 0.101357480000000, 0.630304700000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.830280290000000, 0.944090770000000, 0.889060930000000 ] mass: 28.085500 - symbol: Te # 9 coordinates: [ 0.792889670000000, 0.786360330000000, 0.201614760000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.324035470000000, 0.846561330000000, 0.223627030000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.857095290000000, 0.540422630000000, 0.463634010000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.304185370000000, 0.035798390000000, 0.416685100000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.540422630000000, 0.857095290000000, 0.963634010000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.235057250000000, 0.287399830000000, 0.132011200000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.786360330000000, 0.792889670000000, 0.701614760000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.287399830000000, 0.235057250000000, 0.632011200000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.846561330000000, 0.324035470000000, 0.723627030000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.029784600000000, 0.786269300000000, 0.945630780000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.786269300000000, 0.029784600000000, 0.445630780000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.035798390000000, 0.304185370000000, 0.916685100000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.118848552424140, -0.073163290768665, 0.022386332832588 ] # a* - [ 0.118848552424140, 0.073163290768665, 0.022386332832588 ] # b* - [ 0.000121811450309, 0.000000000000000, 0.076477966350134 ] # c*unit_cell: lattice: - [ 8.416594760000001, 0.000000000000000, -0.013405660000000 ] # a - [ 0.000000000000000, 13.668056610000001, 0.000000000000000 ] # b - [ -2.463672880000000, 0.000000000000000, 13.079585549999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.529735400000000, 0.751775720000000, 0.191964590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.435088390000000, 0.090414790000000, 0.413366880000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.529735400000000, 0.248224280000000, 0.691964590000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.435088390000000, 0.909585210000000, 0.913366880000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.029735400000000, 0.251775720000000, 0.191964590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.935088390000000, 0.590414790000000, 0.413366880000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.029735400000000, 0.748224280000000, 0.691964590000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.935088390000000, 0.409585210000000, 0.913366880000000 ] mass: 132.905452 reduced_to: 4 - symbol: Si # 9 coordinates: [ 0.887185530000000, 0.943094760000000, 0.389060930000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.521060940000000, 0.419703460000000, 0.130304700000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.521060940000000, 0.580296540000000, 0.630304700000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.887185530000000, 0.056905240000000, 0.889060930000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.387185530000000, 0.443094760000000, 0.389060930000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.021060940000000, 0.919703460000000, 0.130304700000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 15 coordinates: [ 0.021060940000000, 0.080296540000000, 0.630304700000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 16 coordinates: [ 0.387185530000000, 0.556905240000000, 0.889060930000000 ] mass: 28.085500 reduced_to: 12 - symbol: Te # 17 coordinates: [ 0.789625000000000, 0.996735330000000, 0.201614760000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.585298400000000, 0.261262930000000, 0.223627030000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.698758960000000, 0.841663670000000, 0.463634010000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.169991880000000, 0.865806510000000, 0.416685100000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.698758960000000, 0.158336330000000, 0.963634010000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.261228540000000, 0.026171290000000, 0.132011200000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.789625000000000, 0.003264670000000, 0.701614760000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.261228540000000, 0.973828710000000, 0.632011200000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.585298400000000, 0.738737070000000, 0.723627030000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.408026950000000, 0.378242350000000, 0.945630780000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.408026950000000, 0.621757650000000, 0.445630780000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.169991880000000, 0.134193490000000, 0.916685100000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.289625000000000, 0.496735330000000, 0.201614760000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 30 coordinates: [ 0.085298400000000, 0.761262930000000, 0.223627030000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 31 coordinates: [ 0.198758960000000, 0.341663670000000, 0.463634010000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 32 coordinates: [ 0.669991880000000, 0.365806510000000, 0.416685100000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 33 coordinates: [ 0.198758960000000, 0.658336330000000, 0.963634010000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 34 coordinates: [ 0.761228540000000, 0.526171290000000, 0.132011200000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 35 coordinates: [ 0.289625000000000, 0.503264670000000, 0.701614760000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 36 coordinates: [ 0.761228540000000, 0.473828710000000, 0.632011200000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 37 coordinates: [ 0.085298400000000, 0.238737070000000, 0.723627030000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 38 coordinates: [ 0.908026950000000, 0.878242350000000, 0.945630780000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 39 coordinates: [ 0.908026950000000, 0.121757650000000, 0.445630780000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 40 coordinates: [ 0.669991880000000, 0.634193490000000, 0.916685100000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 16.833189520000001, 0.000000000000000, -0.026811320000000 ] # a - [ 0.000000000000000, 13.668056610000001, 0.000000000000000 ] # b - [ -2.463672880000000, 0.000000000000000, 13.079585549999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.264867700000000, 0.751775720000000, 0.191964590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.764867700000000, 0.751775720000000, 0.191964590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.217544195000000, 0.090414790000000, 0.413366880000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.717544195000000, 0.090414790000000, 0.413366880000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.264867700000000, 0.248224280000000, 0.691964590000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.764867700000000, 0.248224280000000, 0.691964590000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.217544195000000, 0.909585210000000, 0.913366880000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.717544195000000, 0.909585210000000, 0.913366880000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.014867700000000, 0.251775720000000, 0.191964590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.514867700000000, 0.251775720000000, 0.191964590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.467544195000000, 0.590414790000000, 0.413366880000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.967544195000000, 0.590414790000000, 0.413366880000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 13 coordinates: [ 0.014867700000000, 0.748224280000000, 0.691964590000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.514867700000000, 0.748224280000000, 0.691964590000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.467544195000000, 0.409585210000000, 0.913366880000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 16 coordinates: [ 0.967544195000000, 0.409585210000000, 0.913366880000000 ] mass: 132.905452 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.443592765000000, 0.943094760000000, 0.389060930000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.943592765000000, 0.943094760000000, 0.389060930000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.260530470000000, 0.419703460000000, 0.130304700000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.760530470000000, 0.419703460000000, 0.130304700000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.260530470000000, 0.580296540000000, 0.630304700000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.760530470000000, 0.580296540000000, 0.630304700000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.443592765000000, 0.056905240000000, 0.889060930000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.943592765000000, 0.056905240000000, 0.889060930000000 ] mass: 28.085500 reduced_to: 23 - 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