# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01865e45-d78e-4ab7-9e33-7edf9391c45d/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 ZnSi(AgO2)2 / Pc (7) / materials id 9359](https://mdr.nims.go.jp/datasets/7861d41b-07fe-4ca7-b6d6-d75f82701b7e) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.515343740000000, 0.000000000000000, 0.009433990000000 ] # a - [ 0.000000000000000, 5.381474300000000, 0.000000000000000 ] # b - 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symbol: Si # 80 coordinates: [ 0.871203965000000, 0.840632850000000, 0.622883310000000 ] mass: 28.085500 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.498371030000000, 0.092303025000000, 0.249332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.998371030000000, 0.092303025000000, 0.249332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.498371030000000, 0.592303025000000, 0.249332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.998371030000000, 0.592303025000000, 0.249332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.498371030000000, 0.092303025000000, 0.749332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 86 coordinates: [ 0.998371030000000, 0.092303025000000, 0.749332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 87 coordinates: [ 0.498371030000000, 0.592303025000000, 0.749332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 88 coordinates: [ 0.998371030000000, 0.592303025000000, 0.749332650000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 89 coordinates: [ 0.498371030000000, 0.407696975000000, 0.499332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.998371030000000, 0.407696975000000, 0.499332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.498371030000000, 0.907696975000000, 0.499332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.998371030000000, 0.907696975000000, 0.499332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.498371030000000, 0.407696975000000, 0.999332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 94 coordinates: [ 0.998371030000000, 0.407696975000000, 0.999332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 95 coordinates: [ 0.498371030000000, 0.907696975000000, 0.999332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 96 coordinates: [ 0.998371030000000, 0.907696975000000, 0.999332650000000 ] mass: 65.380000 reduced_to: 89 - symbol: Ag # 97 coordinates: [ 0.226182360000000, 0.402503330000000, 0.238243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.726182360000000, 0.402503330000000, 0.238243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.226182360000000, 0.902503330000000, 0.238243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 100 coordinates: [ 0.726182360000000, 0.902503330000000, 0.238243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 101 coordinates: [ 0.226182360000000, 0.402503330000000, 0.738243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 102 coordinates: [ 0.726182360000000, 0.402503330000000, 0.738243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 103 coordinates: [ 0.226182360000000, 0.902503330000000, 0.738243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 104 coordinates: [ 0.726182360000000, 0.902503330000000, 0.738243435000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 105 coordinates: [ 0.226182360000000, 0.097496670000000, 0.488243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.726182360000000, 0.097496670000000, 0.488243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.226182360000000, 0.597496670000000, 0.488243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 108 coordinates: [ 0.726182360000000, 0.597496670000000, 0.488243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 109 coordinates: [ 0.226182360000000, 0.097496670000000, 0.988243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 110 coordinates: [ 0.726182360000000, 0.097496670000000, 0.988243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 111 coordinates: [ 0.226182360000000, 0.597496670000000, 0.988243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 112 coordinates: [ 0.726182360000000, 0.597496670000000, 0.988243435000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 113 coordinates: [ 0.129149415000000, 0.348605950000000, 0.382835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 114 coordinates: [ 0.629149415000000, 0.348605950000000, 0.382835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 115 coordinates: [ 0.129149415000000, 0.848605950000000, 0.382835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 116 coordinates: [ 0.629149415000000, 0.848605950000000, 0.382835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 117 coordinates: [ 0.129149415000000, 0.348605950000000, 0.882835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 118 coordinates: [ 0.629149415000000, 0.348605950000000, 0.882835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 119 coordinates: [ 0.129149415000000, 0.848605950000000, 0.882835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 120 coordinates: [ 0.629149415000000, 0.848605950000000, 0.882835215000000 ] mass: 107.868200 reduced_to: 113 - symbol: Ag # 121 coordinates: [ 0.129149415000000, 0.151394050000000, 0.132835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 122 coordinates: [ 0.629149415000000, 0.151394050000000, 0.132835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 123 coordinates: [ 0.129149415000000, 0.651394050000000, 0.132835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 124 coordinates: [ 0.629149415000000, 0.651394050000000, 0.132835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 125 coordinates: [ 0.129149415000000, 0.151394050000000, 0.632835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 126 coordinates: [ 0.629149415000000, 0.151394050000000, 0.632835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 127 coordinates: [ 0.129149415000000, 0.651394050000000, 0.632835215000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 128 coordinates: [ 0.629149415000000, 0.651394050000000, 0.632835215000000 ] mass: 107.868200 reduced_to: 121born_effective_charge:- # 1 (O) - [ -2.705846290000000, 0.121521310000000, -0.159858880000000 ] - [ 0.164842190000000, -1.551074750000000, 0.060798970000000 ] - [ -0.108838150000000, 0.076924630000000, -1.853168160000000 ]- # 2 (O) - [ -2.705846290000000, -0.121521310000000, -0.159858880000000 ] - [ -0.164842190000000, -1.551074750000000, -0.060798970000000 ] - [ -0.108838150000000, -0.076924630000000, -1.853168160000000 ]- # 3 (O) - [ -2.065196340000000, 0.162141690000000, 0.258632060000000 ] - [ 0.158674740000000, -1.655342210000000, -0.239551980000000 ] - [ 0.381652890000000, -0.333876050000000, -2.270612080000000 ]- # 4 (O) - [ -2.065196340000000, -0.162141690000000, 0.258632060000000 ] - [ -0.158674740000000, -1.655342210000000, 0.239551980000000 ] - [ 0.381652890000000, 0.333876050000000, -2.270612080000000 ]- # 5 (O) - [ -1.825123650000000, 0.223179760000000, -0.103719350000000 ] - [ 0.160171250000000, -2.311920560000000, 0.113398640000000 ] - [ -0.054761630000000, 0.196860370000000, -1.831198600000000 ]- # 6 (O) - [ -1.768029810000000, -0.070735930000000, -0.134700190000000 ] - [ -0.074865450000000, -1.881054060000000, -0.357945010000000 ] - [ -0.203895200000000, -0.510340930000000, -2.306354670000000 ]- # 7 (O) - [ -1.825123650000001, -0.223179760000000, -0.103719350000000 ] - 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