# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed3c267c-b84a-41b1-a90a-09268e00b0c9/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 Ge(TeO3)2 / P2_1/c (14) / materials id 554142](https://mdr.nims.go.jp/datasets/8ada3032-1a5b-4dcc-946c-964a6048d9ff) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.242708390000000, 0.000000000000000, 0.003602950000000 ] # a - [ 0.000000000000000, 6.853266930000000, 0.000000000000000 ] # b - 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symbol: O # 140 coordinates: [ 0.659099685000000, 0.538402540000000, 0.128060890000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.159099685000000, 0.038402540000000, 0.628060890000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.659099685000000, 0.038402540000000, 0.628060890000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.159099685000000, 0.538402540000000, 0.628060890000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.659099685000000, 0.538402540000000, 0.628060890000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Ge) - [ 4.943866830000000, 0.677039550000000, 0.823483190000000 ] - [ 0.244330370000000, 3.537758150000000, -1.436385560000000 ] - [ -0.200195550000000, 0.535088380000000, 4.025295620000000 ]- # 2 (Ge) - [ 4.943866830000000, -0.677039550000000, 0.823483190000000 ] - [ -0.244330370000000, 3.537758150000000, 1.436385560000000 ] - [ -0.200195550000000, -0.535088380000000, 4.025295620000000 ]- # 3 (Te) - 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