# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c5433c56-1313-440c-9818-a4586b3e4bf6/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 K3GaTe3 / P2_1/c (14) / materials id 541688](https://mdr.nims.go.jp/datasets/e6df7b7c-0e06-4439-8905-bc8fab513fb9) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.580997580000000, 0.000000000000000, 0.025211210000000 ] # a - [ 0.000000000000000, 13.710004570000001, 0.000000000000000 ] # b - 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symbol: Te # 102 coordinates: [ 0.933513635000000, 0.943883080000000, 0.135447770000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.433513635000000, 0.943883080000000, 0.635447770000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.933513635000000, 0.943883080000000, 0.635447770000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.433513635000000, 0.556116920000000, 0.385447770000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.933513635000000, 0.556116920000000, 0.385447770000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.433513635000000, 0.556116920000000, 0.885447770000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.933513635000000, 0.556116920000000, 0.885447770000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.066486365000000, 0.056116920000000, 0.364552230000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.566486365000000, 0.056116920000000, 0.364552230000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.066486365000000, 0.056116920000000, 0.864552230000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.566486365000000, 0.056116920000000, 0.864552230000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.182268980000000, -0.062095180000000, -0.115014140000000 ] - [ 0.105527340000000, 1.140442730000000, -0.028641660000000 ] - [ 0.049752760000000, 0.152075740000000, 1.352958680000000 ]- # 2 (K) - [ 1.182268980000000, 0.062095180000000, -0.115014140000000 ] - [ -0.105527340000000, 1.140442730000000, 0.028641660000000 ] - [ 0.049752760000000, -0.152075740000000, 1.352958680000000 ]- # 3 (K) - [ 1.182268980000000, -0.062095180000000, -0.115014140000000 ] - [ 0.105527340000000, 1.140442730000000, -0.028641660000000 ] - [ 0.049752760000000, 0.152075740000000, 1.352958680000000 ]- # 4 (K) - [ 1.182268980000000, 0.062095180000000, -0.115014140000000 ] - [ -0.105527340000000, 1.140442730000000, 0.028641660000000 ] - [ 0.049752760000000, -0.152075740000000, 1.352958680000000 ]- # 5 (K) - [ 1.124488780000000, -0.106904650000000, -0.098523310000000 ] - [ -0.272956090000000, 1.539901040000000, 0.055221080000000 ] - [ -0.062467820000000, 0.096286350000000, 1.296869570000000 ]- # 6 (K) - [ 1.124488780000000, 0.106904650000000, -0.098523310000000 ] - [ 0.272956090000000, 1.539901040000000, -0.055221080000000 ] - [ -0.062467820000000, -0.096286350000000, 1.296869570000000 ]- # 7 (K) - [ 1.124488780000000, -0.106904650000000, -0.098523310000000 ] - [ -0.272956090000000, 1.539901040000000, 0.055221080000000 ] - [ -0.062467820000000, 0.096286350000000, 1.296869570000000 ]- # 8 (K) - [ 1.124488780000000, 0.106904650000000, -0.098523310000000 ] - [ 0.272956090000000, 1.539901040000000, -0.055221080000000 ] - [ -0.062467820000000, -0.096286350000000, 1.296869570000000 ]- # 9 (K) - [ 1.280665040000000, 0.083960650000000, 0.171857270000000 ] - [ 0.224051160000000, 1.120371040000000, -0.016800910000000 ] - [ -0.055085350000000, -0.032736270000000, 0.976105200000000 ]- # 10 (K) - [ 1.280665040000000, -0.083960650000000, 0.171857270000000 ] - [ -0.224051160000000, 1.120371040000000, 0.016800910000000 ] - [ -0.055085350000000, 0.032736270000000, 0.976105200000000 ]- # 11 (K) - [ 1.280665040000000, 0.083960650000000, 0.171857270000000 ] - [ 0.224051160000000, 1.120371040000000, -0.016800910000000 ] - [ -0.055085350000000, -0.032736270000000, 0.976105200000000 ]- # 12 (K) - [ 1.280665040000000, -0.083960650000000, 0.171857270000000 ] - [ -0.224051160000000, 1.120371040000000, 0.016800910000000 ] - [ -0.055085350000000, 0.032736270000000, 0.976105200000000 ]- # 13 (Ga) - [ 2.257349660000000, -0.129134990000000, -0.336752810000000 ] - [ -0.117385950000000, 1.892656480000000, -0.872343590000000 ] - [ -0.493942590000000, -0.790476300000000, 2.266404210000000 ]- # 14 (Ga) - [ 2.257349660000000, 0.129134990000000, -0.336752810000000 ] - [ 0.117385950000000, 1.892656480000000, 0.872343590000000 ] - [ -0.493942590000000, 0.790476300000000, 2.266404210000000 ]- # 15 (Ga) - [ 2.257349660000000, -0.129134990000000, -0.336752810000000 ] - [ -0.117385950000000, 1.892656480000000, -0.872343590000000 ] - [ -0.493942590000000, -0.790476300000000, 2.266404210000000 ]- # 16 (Ga) - [ 2.257349660000000, 0.129134990000000, -0.336752810000000 ] - [ 0.117385950000000, 1.892656480000000, 0.872343590000000 ] - [ -0.493942590000000, 0.790476300000000, 2.266404210000000 ]- # 17 (Te) - [ -1.383171340000000, 0.390707310000000, 0.262945240000000 ] - [ 0.392907820000000, -1.998309670000000, -0.270143530000000 ] - [ 0.258294430000000, -0.130009110000000, -2.306354080000000 ]- # 18 (Te) - [ -1.383171340000000, -0.390707310000000, 0.262945240000000 ] - [ -0.392907820000000, -1.998309670000000, 0.270143530000000 ] - [ 0.258294430000000, 0.130009110000000, -2.306354080000000 ]- # 19 (Te) - [ -1.383171340000000, 0.390707310000000, 0.262945240000000 ] - [ 0.392907820000000, -1.998309670000000, -0.270143530000000 ] - [ 0.258294430000000, -0.130009110000000, -2.306354080000000 ]- # 20 (Te) - [ -1.383171340000000, -0.390707310000000, 0.262945240000000 ] - [ -0.392907820000000, -1.998309670000000, 0.270143530000000 ] - [ 0.258294430000000, 0.130009110000000, -2.306354080000000 ]- # 21 (Te) - [ -1.835058160000000, -0.272008780000000, -0.365147280000000 ] - [ -0.380839080000000, -2.051770780000000, -0.553301550000000 ] - [ -0.284296270000000, -0.483990450000000, -1.921360990000000 ]- # 22 (Te) - [ -1.835058160000000, 0.272008780000000, -0.365147280000000 ] - [ 0.380839080000000, -2.051770780000000, 0.553301550000000 ] - [ -0.284296270000000, 0.483990450000000, -1.921360990000000 ]- # 23 (Te) - [ -1.835058160000000, -0.272008780000000, -0.365147280000000 ] - [ -0.380839080000000, -2.051770780000000, -0.553301550000000 ] - [ -0.284296270000000, -0.483990450000000, -1.921360990000000 ]- # 24 (Te) - [ -1.835058160000000, 0.272008780000000, -0.365147280000000 ] - [ 0.380839080000000, -2.051770780000000, 0.553301550000000 ] - [ -0.284296270000000, 0.483990450000000, -1.921360990000000 ]- # 25 (Te) - [ -2.626542940000000, -0.236840750000000, 0.480635000000000 ] - [ -0.114618580000000, -1.643290830000000, -0.201355940000000 ] - [ 0.587744820000000, 0.013530580000000, -1.664622590000000 ]- # 26 (Te) - [ -2.626542940000000, 0.236840750000000, 0.480635000000000 ] - [ 0.114618580000000, -1.643290830000000, 0.201355940000000 ] - [ 0.587744820000000, -0.013530580000000, -1.664622590000000 ]- # 27 (Te) - [ -2.626542940000000, -0.236840750000000, 0.480635000000000 ] - [ -0.114618580000000, -1.643290830000000, -0.201355940000000 ] - [ 0.587744820000000, 0.013530580000000, -1.664622590000000 ]- # 28 (Te) - [ -2.626542940000000, 0.236840750000000, 0.480635000000000 ] - [ 0.114618580000000, -1.643290830000000, 0.201355940000000 ] - [ 0.587744820000000, -0.013530580000000, -1.664622590000000 ]dielectric_constant: - [ 5.288484200000000, 0.000000000000000, -0.214271810000000 ] - 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