# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/739199c9-7b91-4184-9d0e-801e3a46b4a9/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 Cs2I4O11 / P2_1/c (14) / materials id 572805](https://mdr.nims.go.jp/datasets/2bcdf09e-2ed9-46b7-9306-2e02d97f53ba) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.637539270000000, 0.000000000000000, 0.009380900000000 ] # a - [ 0.000000000000000, 7.301950080000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 14.603900160000000, 0.000000000000000 ] # b - [ -8.446521320000000, 0.000000000000000, 13.489170260000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.623727950000000, 0.123976580000000, 0.059581530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.623727950000000, 0.623976580000000, 0.059581530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.871045120000000, 0.124145445000000, 0.430956010000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.871045120000000, 0.624145445000000, 0.430956010000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.128954880000000, 0.375854555000000, 0.569043990000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.128954880000000, 0.875854555000000, 0.569043990000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.376272050000000, 0.373976580000000, 0.440418470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.376272050000000, 0.873976580000000, 0.440418470000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.623727950000000, 0.126023420000000, 0.559581530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.623727950000000, 0.626023420000000, 0.559581530000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.871045120000000, 0.125854555000000, 0.930956010000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.871045120000000, 0.625854555000000, 0.930956010000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.128954880000000, 0.374145445000000, 0.069043990000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.128954880000000, 0.874145445000000, 0.069043990000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.376272050000000, 0.376023420000000, 0.940418470000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.376272050000000, 0.876023420000000, 0.940418470000000 ] mass: 132.905452 reduced_to: 15 - symbol: I # 17 coordinates: [ 0.264648950000000, 0.142117680000000, 0.265907810000000 ] mass: 126.904470 reduced_to: 17 - 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