# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e334e83-935e-49e5-aee2-a232bfa3b436/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 CsS / Immm (71) / materials id 29266](https://mdr.nims.go.jp/datasets/b3ae8b08-02a7-4bdc-8a19-5c1c7473775a) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.561223850000000, 3.627163700000000, 4.402266560000000 ] # a - [ 2.561223850000000, -3.627163700000000, 4.402266560000000 ] # b - [ 2.561223850000000, 3.627163700000000, -4.402266560000000 ] # c points: - symbol: S # 1 coordinates: [ 0.144981550000000, 1.000000000000000, 0.144981550000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.855018450000000, 1.000000000000000, 0.855018450000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.231594740000000, 0.731594740000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.768405260000000, 0.268405260000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.137848754937639, 0.113577856584859 ] # a* - [ 0.195219172271881, 0.000000000000000, 0.113577856584859 ] # b* - [ 0.195219172271881, 0.137848754937639, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.122447700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.254327400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.804533120000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.144981550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.855018450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500000000000000, 0.644981550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.355018450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731594740000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.268405260000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.231594740000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.768405260000000 ] mass: 132.905452 reduced_to: 6supercell: lattice: - [ 15.367343100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.762982200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.609066240000001 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.048327183333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333333333333, 0.048327183333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666666666667, 0.048327183333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.381660516666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.333333333333333, 0.381660516666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666666666666667, 0.381660516666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.714993850000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 62 coordinates: [ 0.500000000000000, 0.785006150000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 63 coordinates: [ 0.833333333333333, 0.785006150000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 64 coordinates: [ 0.166666666666667, 0.118339483333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 65 coordinates: [ 0.500000000000000, 0.118339483333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 66 coordinates: [ 0.833333333333333, 0.118339483333333, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 67 coordinates: [ 0.166666666666667, 0.451672816666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.451672816666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 69 coordinates: [ 0.833333333333333, 0.451672816666667, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 70 coordinates: [ 0.166666666666667, 0.785006150000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 71 coordinates: [ 0.500000000000000, 0.785006150000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 72 coordinates: [ 0.833333333333333, 0.785006150000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.365797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.865797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.134202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.634202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.115797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.615797370000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.384202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.884202630000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.884202630000000 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (S) - [ -1.273573560000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.126726100000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.171292230000000 ]- # 2 (S) - [ -1.273573560000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.126726100000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.171292230000000 ]- # 3 (Cs) - [ 1.273573560000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.126726100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.171292230000000 ]- # 4 (Cs) - [ 1.273573560000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.126726100000000, 0.000000000000000 ] - 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