# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e43bce0c-7655-43b7-8ac8-482e148cbc3b/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 NaHSO4 / P2_1/c (14) / materials id 634378](https://mdr.nims.go.jp/datasets/b4fd833c-5e3a-4af3-ab64-0e35930e8963) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.079887100000000, 0.000000000000000, 0.016999330000000 ] # a - [ 0.000000000000000, 7.603718270000000, 0.000000000000000 ] # b - 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symbol: O # 25 coordinates: [ 0.225608310000000, 0.628566790000000, 0.056268730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.225608310000000, 0.871433210000000, 0.556268730000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.774391690000000, 0.371433210000000, 0.943731270000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.774391690000000, 0.128566790000000, 0.443731270000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.159774199999999, 0.000000000000000, 0.033998660000000 ] # a - [ 0.000000000000000, 15.207436540000000, 0.000000000000000 ] # b - [ -3.499228990000000, 0.000000000000000, 8.582329750000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.006547250000000, 0.497179360000000, 0.295925380000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.506547250000000, 0.497179360000000, 0.295925380000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.006547250000000, 0.997179360000000, 0.295925380000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: O # 85 coordinates: [ 0.143957630000000, 0.282065750000000, 0.628785100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.643957630000000, 0.282065750000000, 0.628785100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.143957630000000, 0.782065750000000, 0.628785100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.643957630000000, 0.782065750000000, 0.628785100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.356042370000000, 0.032065750000000, 0.871214900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.856042370000000, 0.032065750000000, 0.871214900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.356042370000000, 0.532065750000000, 0.871214900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.856042370000000, 0.532065750000000, 0.871214900000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.356042370000000, 0.217934250000000, 0.371214900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.856042370000000, 0.217934250000000, 0.371214900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.356042370000000, 0.717934250000000, 0.371214900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.856042370000000, 0.717934250000000, 0.371214900000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.112804155000000, 0.314283395000000, 0.056268730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.612804155000000, 0.314283395000000, 0.056268730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.112804155000000, 0.814283395000000, 0.056268730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.612804155000000, 0.814283395000000, 0.056268730000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.112804155000000, 0.435716605000000, 0.556268730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.612804155000000, 0.435716605000000, 0.556268730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.112804155000000, 0.935716605000000, 0.556268730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.612804155000000, 0.935716605000000, 0.556268730000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.387195845000000, 0.185716605000000, 0.943731270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.887195845000000, 0.185716605000000, 0.943731270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.387195845000000, 0.685716605000000, 0.943731270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.887195845000000, 0.685716605000000, 0.943731270000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.387195845000000, 0.064283395000000, 0.443731270000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.887195845000000, 0.064283395000000, 0.443731270000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.387195845000000, 0.564283395000000, 0.443731270000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.887195845000000, 0.564283395000000, 0.443731270000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.212644230000000, 0.031093100000000, 0.033612670000000 ] - [ -0.089560710000000, 1.137390150000000, -0.010982660000000 ] - [ 0.091769310000000, 0.024714020000000, 1.174151670000000 ]- # 2 (Na) - [ 1.212644230000000, -0.031093100000000, 0.033612670000000 ] - [ 0.089560710000000, 1.137390150000000, 0.010982660000000 ] - [ 0.091769310000000, -0.024714020000000, 1.174151670000000 ]- # 3 (Na) - [ 1.212644230000000, 0.031093100000000, 0.033612670000000 ] - [ -0.089560710000000, 1.137390150000000, -0.010982660000000 ] - [ 0.091769310000000, 0.024714020000000, 1.174151670000000 ]- # 4 (Na) - [ 1.212644230000000, -0.031093100000000, 0.033612670000000 ] - [ 0.089560710000000, 1.137390150000000, 0.010982660000000 ] - [ 0.091769310000000, -0.024714020000000, 1.174151670000000 ]- # 5 (H) - [ 0.771676210000000, 0.529207740000000, -0.107435380000000 ] - [ 0.771932930000000, 1.154797440000000, -0.099274590000000 ] - [ -0.257236960000000, -0.192692300000000, 0.410832830000000 ]- # 6 (H) - [ 0.771676210000000, -0.529207740000000, -0.107435380000000 ] - [ -0.771932930000000, 1.154797440000000, 0.099274590000000 ] - [ -0.257236960000000, 0.192692300000000, 0.410832830000000 ]- # 7 (H) - [ 0.771676210000000, 0.529207740000000, -0.107435380000000 ] - [ 0.771932930000000, 1.154797440000000, -0.099274590000000 ] - [ -0.257236960000000, -0.192692300000000, 0.410832830000000 ]- # 8 (H) - [ 0.771676210000000, -0.529207740000000, -0.107435380000000 ] - [ -0.771932930000000, 1.154797440000000, 0.099274590000000 ] - [ -0.257236960000000, 0.192692300000000, 0.410832830000000 ]- # 9 (S) - [ 2.866221470000000, 0.265743230000000, -0.090574860000000 ] - [ -0.017731100000000, 3.342247010000000, -0.280984530000000 ] - [ 0.023746780000000, -0.232943240000000, 3.140774070000000 ]- # 10 (S) - [ 2.866221470000000, -0.265743230000000, -0.090574860000000 ] - [ 0.017731100000000, 3.342247010000000, 0.280984530000000 ] - [ 0.023746780000000, 0.232943240000000, 3.140774070000000 ]- # 11 (S) - [ 2.866221470000000, 0.265743230000000, -0.090574860000000 ] - [ -0.017731100000000, 3.342247010000000, -0.280984530000000 ] - [ 0.023746780000000, -0.232943240000000, 3.140774070000000 ]- # 12 (S) - [ 2.866221470000000, -0.265743230000000, -0.090574860000000 ] - [ 0.017731100000000, 3.342247010000000, 0.280984530000000 ] - [ 0.023746780000000, 0.232943240000000, 3.140774070000000 ]- # 13 (O) - [ -1.416986790000000, 0.019700880000000, -0.440502320000000 ] - [ 0.163806740000000, -1.004053850000000, 0.177628320000000 ] - [ -0.504448090000000, 0.157879360000000, -1.229785230000000 ]- # 14 (O) - [ -1.416986790000000, -0.019700880000000, -0.440502320000000 ] - [ -0.163806740000000, -1.004053850000000, -0.177628320000000 ] - [ -0.504448090000000, -0.157879360000000, -1.229785230000000 ]- # 15 (O) - [ -1.416986790000000, 0.019700880000000, -0.440502320000000 ] - [ 0.163806740000000, -1.004053850000000, 0.177628320000000 ] - [ -0.504448090000000, 0.157879360000000, -1.229785230000000 ]- # 16 (O) - [ -1.416986790000000, -0.019700880000000, -0.440502320000000 ] - [ -0.163806740000000, -1.004053850000000, -0.177628320000000 ] - [ -0.504448090000000, -0.157879360000000, -1.229785230000000 ]- # 17 (O) - [ -1.079701130000000, -0.356383230000000, 0.375535410000000 ] - [ -0.438395390000000, -1.232354010000000, 0.407038040000000 ] - [ 0.333924420000000, 0.376918290000000, -1.720501230000000 ]- # 18 (O) - [ -1.079701130000000, 0.356383230000000, 0.375535410000000 ] - [ 0.438395390000000, -1.232354010000000, -0.407038040000000 ] - [ 0.333924420000000, -0.376918290000000, -1.720501230000000 ]- # 19 (O) - [ -1.079701130000000, -0.356383230000000, 0.375535410000000 ] - [ -0.438395390000000, -1.232354010000000, 0.407038040000000 ] - [ 0.333924420000000, 0.376918290000000, -1.720501230000000 ]- # 20 (O) - [ -1.079701130000000, 0.356383230000000, 0.375535410000000 ] - [ 0.438395390000000, -1.232354010000000, -0.407038040000000 ] - [ 0.333924420000000, -0.376918290000000, -1.720501230000000 ]- # 21 (O) - [ -1.120420310000000, 0.036883480000000, 0.225697030000000 ] - [ 0.062189090000000, -1.895119140000000, -0.252310130000000 ] - [ 0.298140020000000, -0.127378140000000, -0.846162530000000 ]- # 22 (O) - [ -1.120420310000000, -0.036883480000000, 0.225697030000000 ] - [ -0.062189090000000, -1.895119140000000, 0.252310130000000 ] - [ 0.298140020000000, 0.127378140000000, -0.846162530000000 ]- # 23 (O) - [ -1.120420310000000, 0.036883480000000, 0.225697030000000 ] - [ 0.062189090000000, -1.895119140000000, -0.252310130000000 ] - [ 0.298140020000000, -0.127378140000000, -0.846162530000000 ]- # 24 (O) - [ -1.120420310000000, -0.036883480000000, 0.225697030000000 ] - [ -0.062189090000000, -1.895119140000000, 0.252310130000000 ] - [ 0.298140020000000, 0.127378140000000, -0.846162530000000 ]- # 25 (O) - [ -1.233433670000000, -0.568463660000000, 0.003667440000000 ] - [ -0.581520840000000, -1.502907590000000, 0.017758250000000 ] - [ 0.014104540000000, 0.055265910000000, -0.929309590000000 ]- # 26 (O) - [ -1.233433670000000, 0.568463660000000, 0.003667440000000 ] - [ 0.581520840000000, -1.502907590000000, -0.017758250000000 ] - [ 0.014104540000000, -0.055265910000000, -0.929309590000000 ]- # 27 (O) - [ -1.233433670000000, -0.568463660000000, 0.003667440000000 ] - [ -0.581520840000000, -1.502907590000000, 0.017758250000000 ] - [ 0.014104540000000, 0.055265910000000, -0.929309590000000 ]- # 28 (O) - [ -1.233433670000000, 0.568463660000000, 0.003667440000000 ] - [ 0.581520840000000, -1.502907590000000, -0.017758250000000 ] - [ 0.014104540000000, -0.055265910000000, -0.929309590000000 ]dielectric_constant: - [ 2.229504640000000, 0.000000000000000, -0.024696850000000 ] - [ 0.000000000000000, 2.326222060000000, 0.000000000000000 ] - [ -0.024698840000000, 0.000000000000000, 2.217231640000000 ]displacements:- atom: 1 displacement: [ 0.0099999440085331, 0.0000000000000000, 0.0000334638043792 ] forces: - [ -0.0238476200000000, -0.0031697400000000, -0.0004616900000000 ] - 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