# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dd7a8dc-3d94-4348-815e-f036b62de71e/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 KYGeS4 / P2_1 (4) / materials id 867334](https://mdr.nims.go.jp/datasets/927962df-1556-4cb4-8629-cd60e6d5e1c4) ## 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_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.423726370000000, 0.000000000000000, -0.034732660000000 ] # a - [ 0.000000000000000, 6.604342480000000, 0.000000000000000 ] # b - 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symbol: S # 103 coordinates: [ 0.015611210000000, 0.632639670000000, 0.859500275000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.515611210000000, 0.632639670000000, 0.859500275000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.286500175000000, 0.013695645000000, 0.417171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.786500175000000, 0.013695645000000, 0.417171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.286500175000000, 0.513695645000000, 0.417171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.786500175000000, 0.513695645000000, 0.417171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.286500175000000, 0.013695645000000, 0.917171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.786500175000000, 0.013695645000000, 0.917171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.286500175000000, 0.513695645000000, 0.917171975000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.786500175000000, 0.513695645000000, 0.917171975000000 ] mass: 32.065000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.174257280000000, 0.008468110000000, -0.015257140000000 ] - [ -0.017347070000000, 1.233738810000000, 0.002807020000000 ] - [ -0.102006260000000, -0.026220530000000, 1.837522200000000 ]- # 2 (K) - [ 1.174257280000000, -0.008468110000000, -0.015257140000000 ] - [ 0.017347070000000, 1.233738810000000, -0.002807020000000 ] - [ -0.102006260000000, 0.026220530000000, 1.837522200000000 ]- # 3 (Y) - [ 4.342533270000000, -0.060866220000000, -0.267300770000000 ] - [ 0.002656600000000, 3.583661390000000, 0.127052080000000 ] - [ 0.099979230000000, -0.164480940000000, 1.972372960000000 ]- # 4 (Y) - [ 4.342533270000000, 0.060866220000000, -0.267300770000000 ] - [ -0.002656600000000, 3.583661390000000, -0.127052080000000 ] - [ 0.099979230000000, 0.164480940000000, 1.972372960000000 ]- # 5 (Ge) - [ 2.980662890000000, 0.005627650000000, -0.011293850000000 ] - 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