# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca5279cd-c149-44ce-92e1-3a03a166e321/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 NaTmGeO4 / Pnma (62) / materials id 18629](https://mdr.nims.go.jp/datasets/57fffcc0-3dfa-4f4a-8db9-533d77e43ade) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.286366480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.336805560000000, 0.000000000000000 ] # b - 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symbol: Ge # 93 coordinates: [ 0.598541660000000, 0.375000000000000, 0.275292825000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 94 coordinates: [ 0.598541660000000, 0.875000000000000, 0.275292825000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 95 coordinates: [ 0.598541660000000, 0.375000000000000, 0.775292825000000 ] mass: 72.640000 reduced_to: 93 - symbol: Ge # 96 coordinates: [ 0.598541660000000, 0.875000000000000, 0.775292825000000 ] mass: 72.640000 reduced_to: 93 - symbol: Tm # 97 coordinates: [ 0.776693760000000, 0.375000000000000, 0.496155135000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 98 coordinates: [ 0.776693760000000, 0.875000000000000, 0.496155135000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 99 coordinates: [ 0.776693760000000, 0.375000000000000, 0.996155135000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 100 coordinates: [ 0.776693760000000, 0.875000000000000, 0.996155135000000 ] mass: 168.934210 reduced_to: 97 - symbol: Tm # 101 coordinates: [ 0.723306240000000, 0.125000000000000, 0.246155135000000 ] mass: 168.934210 reduced_to: 101 - 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symbol: Tm # 110 coordinates: [ 0.276693760000000, 0.875000000000000, 0.253844865000000 ] mass: 168.934210 reduced_to: 109 - symbol: Tm # 111 coordinates: [ 0.276693760000000, 0.375000000000000, 0.753844865000000 ] mass: 168.934210 reduced_to: 109 - symbol: Tm # 112 coordinates: [ 0.276693760000000, 0.875000000000000, 0.753844865000000 ] mass: 168.934210 reduced_to: 109born_effective_charge:- # 1 (O) - [ -3.113857050000000, 0.000000000000000, 0.070858420000000 ] - [ 0.000000000000000, -1.391446230000000, 0.000000000000000 ] - [ 0.147314540000000, 0.000000000000000, -1.352512810000000 ]- # 2 (O) - [ -3.113857050000000, 0.000000000000000, -0.070858420000000 ] - [ 0.000000000000000, -1.391446230000000, 0.000000000000000 ] - [ -0.147314540000000, 0.000000000000000, -1.352512810000000 ]- # 3 (O) - [ -3.113857050000000, 0.000000000000000, 0.070858420000000 ] - [ 0.000000000000000, -1.391446230000000, 0.000000000000000 ] - [ 0.147314540000000, 0.000000000000000, -1.352512810000000 ]- # 4 (O) - 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