# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3297d74d-ae5c-4b20-a373-323a219058e0/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 BaAl4S7 / Pmn2_1 (31) / materials id 8258](https://mdr.nims.go.jp/datasets/3ef4a501-1df0-471a-8c6f-4af86cc7692c) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 14.848856130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.176052590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.831795139999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.381027710000000, 0.829765790000000, 0.087402700000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.747741970000000, 0.314966330000000, 0.070748630000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.752258030000000, 0.685033670000000, 0.570748630000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.118972290000000, 0.170234210000000, 0.587402700000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.881027710000000, 0.170234210000000, 0.587402700000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.618972290000000, 0.829765790000000, 0.087402700000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.252258030000000, 0.314966330000000, 0.070748630000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.247741970000000, 0.685033670000000, 0.570748630000000 ] mass: 26.981539 - symbol: S # 9 coordinates: [ 0.500000000000000, 0.637198250000000, 0.972468850000000 ] mass: 32.065000 - 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symbol: S # 20 coordinates: [ 0.251753900000000, 0.326600730000000, 0.466753050000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.748246100000000, 0.326600730000000, 0.466753050000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.751753900000000, 0.673399270000000, 0.966753050000000 ] mass: 32.065000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.344604080000000, 0.479225550000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.655395920000000, 0.979225550000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 14.848856130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.352105180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.495385419999998 ] # c points: - symbol: Al # 1 coordinates: [ 0.381027710000000, 0.414882895000000, 0.029134233333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.381027710000000, 0.914882895000000, 0.029134233333333 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.381027710000000, 0.414882895000000, 0.362467566666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.381027710000000, 0.914882895000000, 0.362467566666667 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.381027710000000, 0.414882895000000, 0.695800900000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.381027710000000, 0.914882895000000, 0.695800900000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.747741970000000, 0.157483165000000, 0.023582876666667 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.747741970000000, 0.657483165000000, 0.023582876666667 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.747741970000000, 0.157483165000000, 0.356916210000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.747741970000000, 0.657483165000000, 0.356916210000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 11 coordinates: [ 0.747741970000000, 0.157483165000000, 0.690249543333333 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.747741970000000, 0.657483165000000, 0.690249543333333 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 13 coordinates: [ 0.752258030000000, 0.342516835000000, 0.190249543333333 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.752258030000000, 0.842516835000000, 0.190249543333333 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.752258030000000, 0.342516835000000, 0.523582876666667 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.752258030000000, 0.842516835000000, 0.523582876666667 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.752258030000000, 0.342516835000000, 0.856916210000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 18 coordinates: [ 0.752258030000000, 0.842516835000000, 0.856916210000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 19 coordinates: [ 0.118972290000000, 0.085117105000000, 0.195800900000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.118972290000000, 0.585117105000000, 0.195800900000000 ] mass: 26.981539 reduced_to: 19 - 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symbol: Al # 39 coordinates: [ 0.252258030000000, 0.157483165000000, 0.356916210000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.252258030000000, 0.657483165000000, 0.356916210000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.252258030000000, 0.157483165000000, 0.690249543333333 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 42 coordinates: [ 0.252258030000000, 0.657483165000000, 0.690249543333333 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 43 coordinates: [ 0.247741970000000, 0.342516835000000, 0.190249543333333 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.247741970000000, 0.842516835000000, 0.190249543333333 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 45 coordinates: [ 0.247741970000000, 0.342516835000000, 0.523582876666667 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 46 coordinates: [ 0.247741970000000, 0.842516835000000, 0.523582876666667 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 47 coordinates: [ 0.247741970000000, 0.342516835000000, 0.856916210000000 ] mass: 26.981539 reduced_to: 43 - 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symbol: S # 120 coordinates: [ 0.251753900000000, 0.663300365000000, 0.822251016666667 ] mass: 32.065000 reduced_to: 115 - symbol: S # 121 coordinates: [ 0.748246100000000, 0.163300365000000, 0.155584350000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.748246100000000, 0.663300365000000, 0.155584350000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.748246100000000, 0.163300365000000, 0.488917683333333 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.748246100000000, 0.663300365000000, 0.488917683333333 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.748246100000000, 0.163300365000000, 0.822251016666667 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.748246100000000, 0.663300365000000, 0.822251016666667 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.751753900000000, 0.336699635000000, 0.322251016666667 ] mass: 32.065000 reduced_to: 127 - symbol: S # 128 coordinates: [ 0.751753900000000, 0.836699635000000, 0.322251016666667 ] mass: 32.065000 reduced_to: 127 - symbol: S # 129 coordinates: [ 0.751753900000000, 0.336699635000000, 0.655584350000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 130 coordinates: [ 0.751753900000000, 0.836699635000000, 0.655584350000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 131 coordinates: [ 0.751753900000000, 0.336699635000000, 0.988917683333333 ] mass: 32.065000 reduced_to: 127 - symbol: S # 132 coordinates: [ 0.751753900000000, 0.836699635000000, 0.988917683333333 ] mass: 32.065000 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.500000000000000, 0.172302040000000, 0.159741850000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 134 coordinates: [ 0.500000000000000, 0.672302040000000, 0.159741850000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 135 coordinates: [ 0.500000000000000, 0.172302040000000, 0.493075183333333 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 136 coordinates: [ 0.500000000000000, 0.672302040000000, 0.493075183333333 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 137 coordinates: [ 0.500000000000000, 0.172302040000000, 0.826408516666667 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 138 coordinates: [ 0.500000000000000, 0.672302040000000, 0.826408516666667 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 139 coordinates: [ 0.000000000000000, 0.327697960000000, 0.326408516666667 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 140 coordinates: [ 0.000000000000000, 0.827697960000000, 0.326408516666667 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 141 coordinates: [ 0.000000000000000, 0.327697960000000, 0.659741850000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 142 coordinates: [ 0.000000000000000, 0.827697960000000, 0.659741850000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 143 coordinates: [ 0.000000000000000, 0.327697960000000, 0.993075183333333 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 144 coordinates: [ 0.000000000000000, 0.827697960000000, 0.993075183333333 ] mass: 137.327000 reduced_to: 139born_effective_charge:- # 1 (Al) - [ 2.586318590000000, -0.391808090000000, -0.270943920000000 ] - [ 0.114106880000000, 2.639788610000000, -0.190512370000000 ] - [ 0.243836190000000, 0.073657290000000, 2.504435840000000 ]- # 2 (Al) - [ 2.643146650000000, -0.100400770000000, 0.217817900000000 ] - [ 0.363910690000000, 2.314771060000000, 0.132050710000000 ] - [ -0.392306670000000, -0.119105980000000, 2.694782740000000 ]- # 3 (Al) - [ 2.643146650000000, -0.100400770000000, -0.217817900000000 ] - [ 0.363910690000000, 2.314771060000000, -0.132050710000000 ] - [ 0.392306670000000, 0.119105980000000, 2.694782740000000 ]- # 4 (Al) - [ 2.586318590000000, -0.391808090000000, 0.270943920000000 ] - [ 0.114106880000000, 2.639788610000000, 0.190512370000000 ] - [ -0.243836190000000, -0.073657290000000, 2.504435840000000 ]- # 5 (Al) - [ 2.586318590000000, 0.391808090000000, -0.270943920000000 ] - [ -0.114106880000000, 2.639788610000000, 0.190512370000000 ] - [ 0.243836190000000, -0.073657290000000, 2.504435840000000 ]- # 6 (Al) - [ 2.586318590000000, 0.391808090000000, 0.270943920000000 ] - [ -0.114106880000000, 2.639788610000000, -0.190512370000000 ] - [ -0.243836190000000, 0.073657290000000, 2.504435840000000 ]- # 7 (Al) - [ 2.643146650000000, 0.100400770000000, -0.217817900000000 ] - [ -0.363910690000000, 2.314771060000000, 0.132050710000000 ] - [ 0.392306670000000, -0.119105980000000, 2.694782740000000 ]- # 8 (Al) - [ 2.643146650000000, 0.100400770000000, 0.217817900000000 ] - [ -0.363910690000000, 2.314771060000000, -0.132050710000000 ] - [ -0.392306670000000, 0.119105980000000, 2.694782740000000 ]- # 9 (S) - [ -2.402732560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.553276980000000, -0.216257360000000 ] - [ 0.000000000000000, -0.304798760000000, -1.716864880000000 ]- # 10 (S) - [ -2.402732560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.553276980000000, 0.216257360000000 ] - [ 0.000000000000000, 0.304798760000000, -1.716864880000000 ]- # 11 (S) - [ -2.041716960000000, -0.184169320000000, -0.464241460000000 ] - [ -0.253022830000000, -1.592612370000000, -0.272040210000000 ] - [ -0.412435210000000, -0.202065800000000, -2.101153370000000 ]- # 12 (S) - 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