# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32b62d73-0943-4916-a880-6932daa86c90/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 CsLiH4SO5 / Cm (8) / materials id 755891](https://mdr.nims.go.jp/datasets/0ef5ded1-81e6-4dbd-81a1-6c3f547052c7) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"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, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.926429805000000, -2.829974150000000, 0.077230950000000 ] # a - [ 5.926429805000000, 2.829974150000000, 0.077230950000000 ] # b - [ -1.474722710000000, 0.000000000000000, 4.397005990000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.997022460000000, 0.997022460000000, 0.007491510000000 ] mass: 132.905452 - symbol: Li # 2 coordinates: [ 0.677672700000000, 0.677672700000000, 0.625201110000000 ] mass: 6.941000 - symbol: H # 3 coordinates: [ 0.627862000000000, 0.902256480000000, 0.218493040000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.902256480000000, 0.627862000000000, 0.218493040000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.458533220000000, 0.458533220000000, 0.565334220000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.458293120000000, 0.458293120000000, 0.213441880000000 ] mass: 1.007940 - symbol: S # 7 coordinates: [ 0.258232030000000, 0.258232030000000, 0.729996210000000 ] mass: 32.065000 - symbol: O # 8 coordinates: [ 0.510403210000000, 0.510403210000000, 0.429839770000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.438081490000000, 0.005682050000000, 0.881880280000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.005682050000000, 0.438081490000000, 0.881880280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.779811740000000, 0.779811740000000, 0.362372150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.395170050000000, 0.395170050000000, 0.841876480000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.084000683987639, -0.176680059074038, 0.028173197083160 ] # a* - [ 0.084000683987639, 0.176680059074038, 0.028173197083160 ] # b* - [ -0.002950850028301, -0.000000000000000, 0.226437788966819 ] # c*unit_cell: lattice: - [ 11.852859609999999, 0.000000000000000, 0.154461900000000 ] # a - [ 0.000000000000000, 5.659948300000000, 0.000000000000000 ] # b - [ -1.474722710000000, 0.000000000000000, 4.397005990000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.497022460000000, 0.500000000000000, 0.007491510000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.997022460000000, 0.000000000000000, 0.007491510000000 ] mass: 132.905452 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.677672700000000, 0.000000000000000, 0.625201110000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.177672700000000, 0.500000000000000, 0.625201110000000 ] mass: 6.941000 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.765059240000000, 0.137197240000000, 0.218493040000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.765059240000000, 0.862802760000000, 0.218493040000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.958533220000000, 0.500000000000000, 0.565334220000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.958293120000000, 0.500000000000000, 0.213441880000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.265059240000000, 0.637197240000000, 0.218493040000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 10 coordinates: [ 0.265059240000000, 0.362802760000000, 0.218493040000000 ] mass: 1.007940 reduced_to: 6 - 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symbol: O # 20 coordinates: [ 0.010403210000000, 0.500000000000000, 0.429839770000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 21 coordinates: [ 0.221881770000000, 0.783800280000000, 0.881880280000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 22 coordinates: [ 0.221881770000000, 0.216199720000000, 0.881880280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.279811740000000, 0.500000000000000, 0.362372150000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 24 coordinates: [ 0.395170050000000, 0.000000000000000, 0.841876480000000 ] mass: 15.999400 reduced_to: 19supercell: lattice: - [ 11.852859609999999, 0.000000000000000, 0.154461900000000 ] # a - [ 0.000000000000000, 11.319896600000000, 0.000000000000000 ] # b - [ -4.424168130000000, 0.000000000000000, 13.191017970000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.497022460000000, 0.250000000000000, 0.002497170000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.497022460000000, 0.750000000000000, 0.002497170000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.497022460000000, 0.250000000000000, 0.335830503333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.497022460000000, 0.750000000000000, 0.335830503333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.497022460000000, 0.250000000000000, 0.669163836666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.497022460000000, 0.750000000000000, 0.669163836666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.997022460000000, 0.000000000000000, 0.002497170000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.997022460000000, 0.500000000000000, 0.002497170000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.997022460000000, 0.000000000000000, 0.335830503333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.997022460000000, 0.500000000000000, 0.335830503333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.997022460000000, 0.000000000000000, 0.669163836666667 ] mass: 132.905452 reduced_to: 1 - 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