# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e37557f4-5325-40a5-a39a-455ef14f3ba9/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 NaTi2Ga5O12 / Pbam (55) / materials id 554441](https://mdr.nims.go.jp/datasets/04b2fc31-ab33-49b7-9ae0-071a6cfde5c8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.373586680000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.688481420000000, 0.000000000000000 ] # b - 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[ 9.373586680000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.688481420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.990756250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 4 - symbol: Ti # 7 coordinates: [ 0.728994980000000, 0.356529380000000, 0.166666666666667 ] mass: 47.867000 reduced_to: 7 - 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symbol: Ti # 17 coordinates: [ 0.228994980000000, 0.143470620000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 18 coordinates: [ 0.228994980000000, 0.143470620000000, 0.833333333333333 ] mass: 47.867000 reduced_to: 16 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.491882400000000, 0.801307940000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.491882400000000, 0.801307940000000, 0.333333333333333 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 24 coordinates: [ 0.491882400000000, 0.801307940000000, 0.666666666666667 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 25 coordinates: [ 0.008117600000000, 0.301307940000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 25 - 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