# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a6306fd-a056-4255-a85a-5a22e724670b/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 CsH3O2 / Amm2 (38) / materials id 626417](https://mdr.nims.go.jp/datasets/9fcbe03c-13a9-448d-9df9-c6f1fe8f5e25) ## 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: "Amm2" number: 38 Hall_symbol: "A 2 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.255246090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.184959665000000, 3.927760285000000 ] # b - [ 0.000000000000000, -2.184959665000000, 3.927760285000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.985454030000000, 0.985454030000000 ] mass: 132.905452 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.553259760000000, 0.553259760000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.061773840000000, 0.462757140000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.462757140000000, 0.061773840000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.680304210000000, 0.680304210000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.337479830000000, 0.337479830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.235004034749022, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228837176268881, 0.127299011069867 ] # b* - [ 0.000000000000000, -0.228837176268881, 0.127299011069867 ] # c*unit_cell: lattice: - [ 4.255246090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.369919330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.855520570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.485454030000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.985454030000000 ] mass: 132.905452 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.053259760000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.799508350000000, 0.262265490000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.200491650000000, 0.262265490000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.553259760000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.299508350000000, 0.762265490000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.700491650000000, 0.762265490000000 ] mass: 1.007940 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.180304210000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.337479830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.680304210000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.837479830000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 12.765738270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.739838660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.711041140000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.242727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.250000000000000, 0.242727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.250000000000000, 0.242727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.242727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.750000000000000, 0.242727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.750000000000000, 0.242727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.742727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.250000000000000, 0.742727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.250000000000000, 0.742727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.742727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.750000000000000, 0.742727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.750000000000000, 0.742727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.492727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.000000000000000, 0.492727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.000000000000000, 0.492727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.492727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.500000000000000, 0.492727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.500000000000000, 0.492727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.992727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.992727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.992727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.992727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.992727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.992727015000000 ] mass: 132.905452 reduced_to: 1 - symbol: H # 25 coordinates: [ 0.166666666666667, 0.250000000000000, 0.026629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.026629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.833333333333333, 0.250000000000000, 0.026629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.166666666666667, 0.750000000000000, 0.026629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.500000000000000, 0.750000000000000, 0.026629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.833333333333333, 0.750000000000000, 0.026629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.166666666666667, 0.250000000000000, 0.526629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.250000000000000, 0.526629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.833333333333333, 0.250000000000000, 0.526629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 34 coordinates: [ 0.166666666666667, 0.750000000000000, 0.526629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 35 coordinates: [ 0.500000000000000, 0.750000000000000, 0.526629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 36 coordinates: [ 0.833333333333333, 0.750000000000000, 0.526629880000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 37 coordinates: [ 0.166666666666667, 0.399754175000000, 0.131132745000000 ] mass: 1.007940 reduced_to: 37 - 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symbol: O # 101 coordinates: [ 0.500000000000000, 0.750000000000000, 0.090152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.750000000000000, 0.090152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.250000000000000, 0.590152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.250000000000000, 0.590152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.250000000000000, 0.590152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.750000000000000, 0.590152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.750000000000000, 0.590152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.750000000000000, 0.590152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.168739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.168739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.168739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.168739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.168739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.000000000000000, 0.668739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.000000000000000, 0.668739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.500000000000000, 0.668739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.500000000000000, 0.668739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.166666666666667, 0.000000000000000, 0.340152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.340152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 123 coordinates: [ 0.833333333333333, 0.000000000000000, 0.340152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 124 coordinates: [ 0.166666666666667, 0.500000000000000, 0.340152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 125 coordinates: [ 0.500000000000000, 0.500000000000000, 0.340152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 126 coordinates: [ 0.833333333333333, 0.500000000000000, 0.340152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.840152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.840152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.840152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.840152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.840152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.840152105000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 133 coordinates: [ 0.166666666666667, 0.250000000000000, 0.418739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.418739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 135 coordinates: [ 0.833333333333333, 0.250000000000000, 0.418739915000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 136 coordinates: [ 0.166666666666667, 0.750000000000000, 0.418739915000000 ] mass: 15.999400 reduced_to: 109 - 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