# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb5b9bb4-821a-4ee9-8158-222ca40e518e/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 PdSe2 / Pbca (61) / materials id 2418](https://mdr.nims.go.jp/datasets/5f337ca6-9334-46e8-b550-459df1522059) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.138446180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.138526320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.138521310000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.617825560000000, 0.117828490000000, 0.117826890000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.117825560000000, 0.382171510000000, 0.882173110000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.382174440000000, 0.617828490000000, 0.382173110000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.882174440000000, 0.882171510000000, 0.617826890000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.117825560000000, 0.117828490000000, 0.382173110000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.617825560000000, 0.382171510000000, 0.617826890000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.882174440000000, 0.617828490000000, 0.117826890000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.382174440000000, 0.882171510000000, 0.882173110000000 ] mass: 78.960000 - symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.162907675766247, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162905548965700, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162905681922280 ] # c*unit_cell: lattice: - [ 6.138446180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.138526320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.138521310000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.617825560000000, 0.117828490000000, 0.117826890000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.117825560000000, 0.382171510000000, 0.882173110000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.382174440000000, 0.617828490000000, 0.382173110000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.882174440000000, 0.882171510000000, 0.617826890000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.117825560000000, 0.117828490000000, 0.382173110000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.617825560000000, 0.382171510000000, 0.617826890000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.882174440000000, 0.617828490000000, 0.117826890000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.382174440000000, 0.882171510000000, 0.882173110000000 ] mass: 78.960000 reduced_to: 8 - symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 12supercell: lattice: - [ 18.415338540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.277052640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.277042620000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.205941853333333, 0.058914245000000, 0.058913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.539275186666667, 0.058914245000000, 0.058913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.872608520000000, 0.058914245000000, 0.058913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.205941853333333, 0.558914245000000, 0.058913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.539275186666667, 0.558914245000000, 0.058913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.872608520000000, 0.558914245000000, 0.058913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.205941853333333, 0.058914245000000, 0.558913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.539275186666667, 0.058914245000000, 0.558913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.872608520000000, 0.058914245000000, 0.558913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.205941853333333, 0.558914245000000, 0.558913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.539275186666667, 0.558914245000000, 0.558913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.872608520000000, 0.558914245000000, 0.558913445000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.039275186666667, 0.191085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.372608520000000, 0.191085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.705941853333333, 0.191085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.039275186666667, 0.691085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.372608520000000, 0.691085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.705941853333333, 0.691085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.039275186666667, 0.191085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.372608520000000, 0.191085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 21 coordinates: [ 0.705941853333333, 0.191085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.039275186666667, 0.691085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 23 coordinates: [ 0.372608520000000, 0.691085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 24 coordinates: [ 0.705941853333333, 0.691085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 13 - 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symbol: Se # 88 coordinates: [ 0.127391480000000, 0.941085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.460724813333333, 0.941085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.794058146666667, 0.941085755000000, 0.441086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.127391480000000, 0.441085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 92 coordinates: [ 0.460724813333333, 0.441085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 93 coordinates: [ 0.794058146666667, 0.441085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 94 coordinates: [ 0.127391480000000, 0.941085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 95 coordinates: [ 0.460724813333333, 0.941085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 96 coordinates: [ 0.794058146666667, 0.941085755000000, 0.941086555000000 ] mass: 78.960000 reduced_to: 85 - symbol: Pd # 97 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 106 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 108 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 110 coordinates: [ 0.333333333333333, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 111 coordinates: [ 0.666666666666667, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 112 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 113 coordinates: [ 0.333333333333333, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 114 coordinates: [ 0.666666666666667, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 115 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 116 coordinates: [ 0.333333333333333, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 117 coordinates: [ 0.666666666666667, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 118 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 119 coordinates: [ 0.333333333333333, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 120 coordinates: [ 0.666666666666667, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 121 coordinates: [ 0.166666666666667, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.833333333333333, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.166666666666667, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.833333333333333, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 128 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 129 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 130 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 131 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 132 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 134 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 135 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 136 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 137 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 138 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - 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