# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4684a646-2d0f-44a9-8635-748a7ef951df/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 AgClO3 / P2_13 (198) / materials id 775761](https://mdr.nims.go.jp/datasets/29975dfc-6ebe-4423-b61b-9af06a98931d) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.586605310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586605310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586605310000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.075718560000000, 0.075718560000000, 0.075718560000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.424281440000000, 0.924281440000000, 0.575718560000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.575718560000000, 0.424281440000000, 0.924281440000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.924281440000000, 0.575718560000000, 0.424281440000000 ] mass: 107.868200 - symbol: Cl # 5 coordinates: [ 0.086016740000000, 0.586016740000000, 0.913983260000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.413983260000000, 0.413983260000000, 0.413983260000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.586016740000000, 0.913983260000000, 0.086016740000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.913983260000000, 0.086016740000000, 0.586016740000000 ] mass: 35.453000 - symbol: O # 9 coordinates: [ 0.005228590000000, 0.202716210000000, 0.410458870000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.089541130000000, 0.994771410000000, 0.702716210000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.202716210000000, 0.410458870000000, 0.005228590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.297283790000000, 0.589541130000000, 0.505228590000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.410458870000000, 0.005228590000000, 0.202716210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.494771410000000, 0.797283790000000, 0.910458870000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.505228590000000, 0.297283790000000, 0.589541130000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.589541130000000, 0.505228590000000, 0.297283790000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.702716210000000, 0.089541130000000, 0.994771410000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.797283790000000, 0.910458870000000, 0.494771410000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.910458870000000, 0.494771410000000, 0.797283790000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.994771410000000, 0.702716210000000, 0.089541130000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.151823276625027, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151823276625027, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151823276625027 ] # c*unit_cell: lattice: - [ 6.586605310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586605310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586605310000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.075718560000000, 0.075718560000000, 0.075718560000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.424281440000000, 0.924281440000000, 0.575718560000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.575718560000000, 0.424281440000000, 0.924281440000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.924281440000000, 0.575718560000000, 0.424281440000000 ] mass: 107.868200 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.086016740000000, 0.586016740000000, 0.913983260000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.413983260000000, 0.413983260000000, 0.413983260000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.586016740000000, 0.913983260000000, 0.086016740000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.913983260000000, 0.086016740000000, 0.586016740000000 ] mass: 35.453000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.005228590000000, 0.202716210000000, 0.410458870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.089541130000000, 0.994771410000000, 0.702716210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.202716210000000, 0.410458870000000, 0.005228590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.297283790000000, 0.589541130000000, 0.505228590000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.410458870000000, 0.005228590000000, 0.202716210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.494771410000000, 0.797283790000000, 0.910458870000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.505228590000000, 0.297283790000000, 0.589541130000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.589541130000000, 0.505228590000000, 0.297283790000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.702716210000000, 0.089541130000000, 0.994771410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.797283790000000, 0.910458870000000, 0.494771410000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.910458870000000, 0.494771410000000, 0.797283790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.994771410000000, 0.702716210000000, 0.089541130000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 6.586605310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586605310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586605310000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.075718560000000, 0.075718560000000, 0.075718560000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.424281440000000, 0.924281440000000, 0.575718560000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.575718560000000, 0.424281440000000, 0.924281440000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.924281440000000, 0.575718560000000, 0.424281440000000 ] mass: 107.868200 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.086016740000000, 0.586016740000000, 0.913983260000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.413983260000000, 0.413983260000000, 0.413983260000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.586016740000000, 0.913983260000000, 0.086016740000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.913983260000000, 0.086016740000000, 0.586016740000000 ] mass: 35.453000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.005228590000000, 0.202716210000000, 0.410458870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.089541130000000, 0.994771410000000, 0.702716210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.202716210000000, 0.410458870000000, 0.005228590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.297283790000000, 0.589541130000000, 0.505228590000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.410458870000000, 0.005228590000000, 0.202716210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.494771410000000, 0.797283790000000, 0.910458870000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.505228590000000, 0.297283790000000, 0.589541130000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.589541130000000, 0.505228590000000, 0.297283790000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.702716210000000, 0.089541130000000, 0.994771410000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.797283790000000, 0.910458870000000, 0.494771410000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.910458870000000, 0.494771410000000, 0.797283790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.994771410000000, 0.702716210000000, 0.089541130000000 ] mass: 15.999400 reduced_to: 20born_effective_charge:- # 1 (Ag) - [ 1.412405950000000, -0.016521800000000, 0.102316980000000 ] - [ 0.102316980000000, 1.412405950000000, -0.016521810000000 ] - [ -0.016521810000000, 0.102316980000000, 1.412405950000000 ]- # 2 (Ag) - [ 1.412405950000000, -0.016521800000000, -0.102316980000000 ] - [ 0.102316980000000, 1.412405950000000, 0.016521810000000 ] - [ 0.016521810000000, -0.102316980000000, 1.412405950000000 ]- # 3 (Ag) - [ 1.412405950000000, 0.016521800000000, -0.102316980000000 ] - [ -0.102316980000000, 1.412405950000000, -0.016521810000000 ] - [ 0.016521810000000, 0.102316980000000, 1.412405950000000 ]- # 4 (Ag) - [ 1.412405950000000, 0.016521800000000, 0.102316980000000 ] - [ -0.102316980000000, 1.412405950000000, 0.016521810000000 ] - [ -0.016521810000000, -0.102316980000000, 1.412405950000000 ]- # 5 (Cl) - [ 2.251376980000000, -0.986785380000000, 0.910064960000000 ] - [ -0.910064960000000, 2.251376980000000, 0.986785380000000 ] - [ 0.986785380000000, 0.910064960000000, 2.251376980000000 ]- # 6 (Cl) - [ 2.251376980000000, -0.986785380000000, -0.910064960000000 ] - [ -0.910064960000000, 2.251376980000000, -0.986785380000000 ] - [ -0.986785380000000, -0.910064960000000, 2.251376980000000 ]- # 7 (Cl) - [ 2.251376980000000, 0.986785380000000, -0.910064960000000 ] - [ 0.910064960000000, 2.251376980000000, 0.986785380000000 ] - [ -0.986785380000000, 0.910064960000000, 2.251376980000000 ]- # 8 (Cl) - [ 2.251376980000000, 0.986785380000000, 0.910064960000000 ] - [ 0.910064960000000, 2.251376980000000, -0.986785380000000 ] - [ 0.986785380000000, -0.910064960000000, 2.251376980000000 ]- # 9 (O) - [ -0.791089420000000, -0.275948280000000, 0.209570530000000 ] - [ -0.621514370000000, -1.367131710000000, 1.025989660000000 ] - [ 0.383899460000000, 0.459525270000000, -1.505561800000000 ]- # 10 (O) - [ -1.505561800000000, 0.383899460000000, -0.459525270000000 ] - [ 0.209570530000000, -0.791089420000000, 0.275948280000000 ] - [ -1.025989660000000, 0.621514370000000, -1.367131710000000 ]- # 11 (O) - [ -1.367131710000000, 1.025989660000000, -0.621514370000000 ] - [ 0.459525270000000, -1.505561800000000, 0.383899460000000 ] - [ -0.275948280000000, 0.209570530000000, -0.791089420000000 ]- # 12 (O) - [ -1.367131710000000, 1.025989660000000, 0.621514370000000 ] - [ 0.459525270000000, -1.505561800000000, -0.383899460000000 ] - [ 0.275948280000000, -0.209570530000000, -0.791089420000000 ]- # 13 (O) - [ -1.505561800000000, 0.383899460000000, 0.459525270000000 ] - [ 0.209570530000000, -0.791089420000000, -0.275948280000000 ] - [ 1.025989660000000, -0.621514370000000, -1.367131710000000 ]- # 14 (O) - [ -0.791089420000000, -0.275948280000000, -0.209570530000000 ] - [ -0.621514370000000, -1.367131710000000, -1.025989660000000 ] - [ -0.383899460000000, -0.459525270000000, -1.505561800000000 ]- # 15 (O) - [ -0.791089420000000, 0.275948280000000, -0.209570530000000 ] - [ 0.621514370000000, -1.367131710000000, 1.025989660000000 ] - [ -0.383899460000000, 0.459525270000000, -1.505561800000000 ]- # 16 (O) - [ -1.505561800000000, -0.383899460000000, 0.459525270000000 ] - [ -0.209570530000000, -0.791089420000000, 0.275948280000000 ] - [ 1.025989660000000, 0.621514370000000, -1.367131710000000 ]- # 17 (O) - [ -1.367131710000000, -1.025989660000000, 0.621514370000000 ] - [ -0.459525270000000, -1.505561800000000, 0.383899460000000 ] - [ 0.275948280000000, 0.209570530000000, -0.791089420000000 ]- # 18 (O) - [ -1.367131710000000, -1.025989660000000, -0.621514370000000 ] - [ -0.459525270000000, -1.505561800000000, -0.383899460000000 ] - [ -0.275948280000000, -0.209570530000000, -0.791089420000000 ]- # 19 (O) - [ -1.505561800000000, -0.383899460000000, -0.459525270000000 ] - [ -0.209570530000000, -0.791089420000000, -0.275948280000000 ] - [ -1.025989660000000, -0.621514370000000, -1.367131710000000 ]- # 20 (O) - [ -0.791089420000000, 0.275948280000000, 0.209570530000000 ] - [ 0.621514370000000, -1.367131710000000, -1.025989660000000 ] - [ 0.383899460000000, -0.459525270000000, -1.505561800000000 ]dielectric_constant: - [ 3.611464350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.611464350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.611464350000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0249724000000000, -0.0052666600000000, -0.0054544400000000 ] - [ 0.0005325700000000, -0.0000383900000000, 0.0011291100000000 ] - [ 0.0014707100000000, -0.0011084000000000, 0.0001578300000000 ] - [ -0.0000997500000000, -0.0001657900000000, -0.0000421400000000 ] - [ -0.0061820800000000, 0.0053484300000000, -0.0010980500000000 ] - [ 0.0012119800000000, 0.0010152500000000, 0.0005349600000000 ] - [ 0.0276245900000000, 0.0072676200000000, -0.0141768000000000 ] - [ -0.0007139300000000, 0.0022231200000000, -0.0024450200000000 ] - [ -0.0007691700000000, -0.0010871600000000, 0.0004111600000000 ] - 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