# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bc607ef-078e-4f8c-9396-b923ea0077df/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 NaNbS2 / P6_3/mmc (194) / materials id 7937](https://mdr.nims.go.jp/datasets/cfffab5a-315f-437d-a33a-d2842a337083) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.382791200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.691395590000000, 2.929583110000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.341345496083229, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070462743833225 ] # c*unit_cell: lattice: - [ 3.382791200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.691395590000000, 2.929583110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.191896959999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140684410000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.359315590000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640684410000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.859315590000000 ] mass: 32.065000 reduced_to: 6 - 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symbol: Nb # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 113born_effective_charge:- # 1 (Na) - [ 0.901029560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.901029560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.888285270000000 ]- # 2 (Na) - [ 0.901029560000000, 0.000000000000000, 0.000000000000000 ] - 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