# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2e2d4cc-f71f-494a-b0d7-26ce581f216c/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 SiAg2O3 / P2_12_12_1 (19) / materials id 28195](https://mdr.nims.go.jp/datasets/0f7422ec-17a0-4a04-a288-d2b7886bb476) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.558482560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.848603610000000, 0.000000000000000 ] # b - 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symbol: Ag # 126 coordinates: [ 0.826658563333333, 0.798110000000000, 0.723310450000000 ] mass: 107.868200 reduced_to: 121 - symbol: Ag # 127 coordinates: [ 0.326658563333333, 0.451890000000000, 0.276689550000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 128 coordinates: [ 0.659991896666667, 0.451890000000000, 0.276689550000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 129 coordinates: [ 0.993325230000000, 0.451890000000000, 0.276689550000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 130 coordinates: [ 0.326658563333333, 0.951890000000000, 0.276689550000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 131 coordinates: [ 0.659991896666667, 0.951890000000000, 0.276689550000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 132 coordinates: [ 0.993325230000000, 0.951890000000000, 0.276689550000000 ] mass: 107.868200 reduced_to: 127 - symbol: Ag # 133 coordinates: [ 0.173341436666667, 0.048110000000000, 0.776689550000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 134 coordinates: [ 0.506674770000000, 0.048110000000000, 0.776689550000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 135 coordinates: [ 0.840008103333333, 0.048110000000000, 0.776689550000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 136 coordinates: [ 0.173341436666667, 0.548110000000000, 0.776689550000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 137 coordinates: [ 0.506674770000000, 0.548110000000000, 0.776689550000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 138 coordinates: [ 0.840008103333333, 0.548110000000000, 0.776689550000000 ] mass: 107.868200 reduced_to: 133 - symbol: Ag # 139 coordinates: [ 0.006674770000000, 0.201890000000000, 0.223310450000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 140 coordinates: [ 0.340008103333333, 0.201890000000000, 0.223310450000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 141 coordinates: [ 0.673341436666667, 0.201890000000000, 0.223310450000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 142 coordinates: [ 0.006674770000000, 0.701890000000000, 0.223310450000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 143 coordinates: [ 0.340008103333333, 0.701890000000000, 0.223310450000000 ] mass: 107.868200 reduced_to: 139 - symbol: Ag # 144 coordinates: [ 0.673341436666667, 0.701890000000000, 0.223310450000000 ] mass: 107.868200 reduced_to: 139born_effective_charge:- # 1 (O) - [ -1.825937190000000, 0.030629370000000, -0.075847900000000 ] - [ -0.026497590000000, -1.638112680000000, 0.093021720000000 ] - [ 0.343385320000000, 0.115174790000000, -2.057339880000000 ]- # 2 (O) - [ -1.825937190000000, -0.030629370000000, 0.075847900000000 ] - [ 0.026497590000000, -1.638112680000000, 0.093021720000000 ] - [ -0.343385320000000, 0.115174790000000, -2.057339880000000 ]- # 3 (O) - [ -1.825937190000000, -0.030629370000000, -0.075847900000000 ] - [ 0.026497590000000, -1.638112680000000, -0.093021720000000 ] - [ 0.343385320000000, -0.115174790000000, -2.057339880000000 ]- # 4 (O) - [ -1.825937190000000, 0.030629370000000, 0.075847900000000 ] - [ -0.026497590000000, -1.638112680000000, -0.093021720000000 ] - [ -0.343385320000000, -0.115174790000000, -2.057339880000000 ]- # 5 (O) - [ -1.490027960000000, -0.220398300000000, -0.034563990000000 ] - [ -0.282477790000000, -2.015101210000000, -0.037993450000000 ] - [ -0.308552810000000, -0.249742600000000, -1.982634440000000 ]- # 6 (O) - [ -1.490027960000000, 0.220398300000000, 0.034563990000000 ] - [ 0.282477790000000, -2.015101210000000, -0.037993450000000 ] - [ 0.308552810000000, -0.249742600000000, -1.982634440000000 ]- # 7 (O) - [ -1.490027960000000, 0.220398300000000, -0.034563990000000 ] - [ 0.282477790000000, -2.015101210000000, 0.037993450000000 ] - [ -0.308552810000000, 0.249742600000000, -1.982634440000000 ]- # 8 (O) - [ -2.307949320000000, -0.583161520000000, -0.622737610000000 ] - [ -0.522777450000000, -1.993986770000000, -0.186095000000000 ] - [ -0.506332240000000, -0.196364490000000, -1.780435990000000 ]- # 9 (O) - [ -2.307949320000000, -0.583161520000000, 0.622737610000000 ] - [ -0.522777450000000, -1.993986770000000, 0.186095000000000 ] - [ 0.506332240000000, 0.196364490000000, -1.780435990000000 ]- # 10 (O) - [ -2.307949320000000, 0.583161520000000, -0.622737610000000 ] - [ 0.522777450000000, -1.993986770000000, 0.186095000000000 ] - [ -0.506332240000000, 0.196364490000000, -1.780435990000000 ]- # 11 (O) - [ -2.307949320000000, 0.583161520000000, 0.622737610000000 ] - [ 0.522777450000000, -1.993986770000000, -0.186095000000000 ] - [ 0.506332240000000, -0.196364490000000, -1.780435990000000 ]- # 12 (O) - [ -1.490027960000000, -0.220398300000000, 0.034563990000000 ] - [ -0.282477790000000, -2.015101210000000, 0.037993450000000 ] - [ 0.308552810000000, 0.249742600000000, -1.982634440000000 ]- # 13 (Si) - [ 3.153298700000000, -0.119445440000000, -0.106674510000000 ] - [ -0.252715940000000, 3.214624130000000, 0.167311560000000 ] - [ 0.209306030000000, -0.067657600000000, 3.244196550000000 ]- # 14 (Si) - [ 3.153298700000000, 0.119445440000000, -0.106674510000000 ] - [ 0.252715940000000, 3.214624130000000, -0.167311560000000 ] - [ 0.209306030000000, 0.067657600000000, 3.244196550000000 ]- # 15 (Si) - [ 3.153298700000000, 0.119445440000000, 0.106674510000000 ] - [ 0.252715940000000, 3.214624130000000, 0.167311560000000 ] - [ -0.209306030000000, -0.067657600000000, 3.244196550000000 ]- # 16 (Si) - [ 3.153298700000000, -0.119445440000000, 0.106674510000000 ] - [ -0.252715940000000, 3.214624130000000, -0.167311560000000 ] - [ -0.209306030000000, 0.067657600000000, 3.244196550000000 ]- # 17 (Ag) - [ 1.038298650000000, -0.121134360000000, 0.495070070000000 ] - [ -0.135194620000000, 1.089885560000000, 0.005518570000000 ] - [ 0.491003460000000, -0.078448220000000, 1.316761860000000 ]- # 18 (Ag) - [ 1.038298650000000, -0.121134360000000, -0.495070070000000 ] - [ -0.135194620000000, 1.089885560000000, -0.005518570000000 ] - [ -0.491003460000000, 0.078448220000000, 1.316761860000000 ]- # 19 (Ag) - [ 1.038298650000000, 0.121134360000000, 0.495070070000000 ] - [ 0.135194620000000, 1.089885560000000, -0.005518570000000 ] - [ 0.491003460000000, 0.078448220000000, 1.316761860000000 ]- # 20 (Ag) - [ 1.038298650000000, 0.121134360000000, -0.495070070000000 ] - [ 0.135194620000000, 1.089885560000000, 0.005518570000000 ] - [ -0.491003460000000, -0.078448220000000, 1.316761860000000 ]- # 21 (Ag) - [ 1.432317120000000, -0.389643500000000, 0.191230610000000 ] - [ -0.287639280000000, 1.342690960000000, 0.083923680000000 ] - [ 0.120429240000000, 0.123275940000000, 1.259451900000000 ]- # 22 (Ag) - [ 1.432317120000000, 0.389643500000000, -0.191230610000000 ] - [ 0.287639280000000, 1.342690960000000, 0.083923680000000 ] - [ -0.120429240000000, 0.123275940000000, 1.259451900000000 ]- # 23 (Ag) - [ 1.432317120000000, 0.389643500000000, 0.191230610000000 ] - [ 0.287639280000000, 1.342690960000000, -0.083923680000000 ] - [ 0.120429240000000, -0.123275940000000, 1.259451900000000 ]- # 24 (Ag) - [ 1.432317120000000, -0.389643500000000, -0.191230610000000 ] - 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