# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8307e8f7-a4cb-4d03-8efd-3e84faf55503/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 Na4SnS4 / P-42_1c (114) / materials id 29628](https://mdr.nims.go.jp/datasets/f74cc5b2-7f01-47b3-99df-8c4e18c23032) ## 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: "P-42_1c" number: 114 Hall_symbol: "P -4 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.785952210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.785952210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.930591620000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.408834740000000, 0.197020240000000, 0.030203510000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.197020240000000, 0.591165260000000, 0.969796490000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.802979760000000, 0.408834740000000, 0.969796490000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.591165260000000, 0.802979760000000, 0.030203510000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.091165260000000, 0.697020240000000, 0.469796490000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.908834740000000, 0.302979760000000, 0.469796490000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.697020240000000, 0.908834740000000, 0.530203510000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.302979760000000, 0.091165260000000, 0.530203510000000 ] mass: 22.989769 - symbol: S # 9 coordinates: [ 0.595487430000000, 0.259011620000000, 0.689513210000000 ] mass: 32.065000 - 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[ 0.000000000000000, 0.128436442072639, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144287826325568 ] # c*unit_cell: lattice: - [ 7.785952210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.785952210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.930591620000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.408834740000000, 0.197020240000000, 0.030203510000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.197020240000000, 0.591165260000000, 0.969796490000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.802979760000000, 0.408834740000000, 0.969796490000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.591165260000000, 0.802979760000000, 0.030203510000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.091165260000000, 0.697020240000000, 0.469796490000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.908834740000000, 0.302979760000000, 0.469796490000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.697020240000000, 0.908834740000000, 0.530203510000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.302979760000000, 0.091165260000000, 0.530203510000000 ] mass: 22.989769 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.595487430000000, 0.259011620000000, 0.689513210000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.404512570000000, 0.740988380000000, 0.689513210000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.759011620000000, 0.095487430000000, 0.189513210000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.095487430000000, 0.240988380000000, 0.810486790000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.904512570000000, 0.759011620000000, 0.810486790000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.240988380000000, 0.904512570000000, 0.189513210000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.740988380000000, 0.595487430000000, 0.310486790000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.259011620000000, 0.404512570000000, 0.310486790000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18supercell: lattice: - [ 15.571904419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.571904419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.861183240000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.204417370000000, 0.098510120000000, 0.015101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.704417370000000, 0.098510120000000, 0.015101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.204417370000000, 0.598510120000000, 0.015101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.704417370000000, 0.598510120000000, 0.015101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.204417370000000, 0.098510120000000, 0.515101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.704417370000000, 0.098510120000000, 0.515101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.204417370000000, 0.598510120000000, 0.515101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.704417370000000, 0.598510120000000, 0.515101755000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.098510120000000, 0.295582630000000, 0.484898245000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.598510120000000, 0.295582630000000, 0.484898245000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.098510120000000, 0.795582630000000, 0.484898245000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.598510120000000, 0.795582630000000, 0.484898245000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.098510120000000, 0.295582630000000, 0.984898245000000 ] mass: 22.989769 reduced_to: 9 - 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symbol: Na # 32 coordinates: [ 0.795582630000000, 0.901489880000000, 0.515101755000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.045582630000000, 0.348510120000000, 0.234898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.545582630000000, 0.348510120000000, 0.234898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.045582630000000, 0.848510120000000, 0.234898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.545582630000000, 0.848510120000000, 0.234898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.045582630000000, 0.348510120000000, 0.734898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.545582630000000, 0.348510120000000, 0.734898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.045582630000000, 0.848510120000000, 0.734898245000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.545582630000000, 0.848510120000000, 0.734898245000000 ] mass: 22.989769 reduced_to: 33 - 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symbol: S # 122 coordinates: [ 0.629505810000000, 0.202256285000000, 0.155243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.129505810000000, 0.702256285000000, 0.155243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.629505810000000, 0.702256285000000, 0.155243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.129505810000000, 0.202256285000000, 0.655243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.629505810000000, 0.202256285000000, 0.655243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.129505810000000, 0.702256285000000, 0.655243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.629505810000000, 0.702256285000000, 0.655243395000000 ] mass: 32.065000 reduced_to: 121 - symbol: Sn # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137born_effective_charge:- # 1 (Na) - [ 1.267398530000000, 0.076500730000000, 0.103203230000000 ] - [ 0.054773200000000, 0.941119120000000, -0.007801370000000 ] - [ -0.188209450000000, 0.146890800000000, 1.128431510000000 ]- # 2 (Na) - [ 0.941119120000000, -0.054773200000000, 0.007801370000000 ] - [ -0.076500730000000, 1.267398530000000, 0.103203230000000 ] - [ -0.146890800000000, -0.188209450000000, 1.128431510000000 ]- # 3 (Na) - [ 0.941119120000000, -0.054773200000000, -0.007801370000000 ] - [ -0.076500730000000, 1.267398530000000, -0.103203230000000 ] - [ 0.146890800000000, 0.188209450000000, 1.128431510000000 ]- # 4 (Na) - [ 1.267398530000000, 0.076500730000000, -0.103203230000000 ] - [ 0.054773200000000, 0.941119120000000, 0.007801370000000 ] - [ 0.188209450000000, -0.146890800000000, 1.128431510000000 ]- # 5 (Na) - [ 1.267398530000000, -0.076500730000000, 0.103203230000000 ] - [ -0.054773200000000, 0.941119120000000, 0.007801370000000 ] - [ -0.188209450000000, -0.146890800000000, 1.128431510000000 ]- # 6 (Na) - [ 1.267398530000000, -0.076500730000000, -0.103203230000000 ] - [ -0.054773200000000, 0.941119120000000, -0.007801370000000 ] - [ 0.188209450000000, 0.146890800000000, 1.128431510000000 ]- # 7 (Na) - [ 0.941119120000000, 0.054773200000000, -0.007801370000000 ] - [ 0.076500730000000, 1.267398530000000, 0.103203230000000 ] - [ 0.146890800000000, -0.188209450000000, 1.128431510000000 ]- # 8 (Na) - [ 0.941119120000000, 0.054773200000000, 0.007801370000000 ] - [ 0.076500730000000, 1.267398530000000, -0.103203230000000 ] - [ -0.146890800000000, 0.188209450000000, 1.128431510000000 ]- # 9 (S) - [ -1.560887550000000, 0.270076290000000, -0.062622790000000 ] - [ 0.160480920000000, -2.122004960000000, 0.402376600000000 ] - [ -0.086220010000000, 0.320193420000000, -1.708953190000000 ]- # 10 (S) - [ -1.560887550000000, 0.270076290000000, 0.062622790000000 ] - [ 0.160480920000000, -2.122004960000000, -0.402376600000000 ] - [ 0.086220010000000, -0.320193420000000, -1.708953190000000 ]- # 11 (S) - [ -2.122004960000000, 0.160480920000000, 0.402376600000000 ] - [ 0.270076290000000, -1.560887550000000, -0.062622790000000 ] - [ 0.320193420000000, -0.086220010000000, -1.708953190000000 ]- # 12 (S) - [ -1.560887550000000, -0.270076290000000, 0.062622790000000 ] - [ -0.160480920000000, -2.122004960000000, 0.402376600000000 ] - [ 0.086220010000000, 0.320193420000000, -1.708953190000000 ]- # 13 (S) - [ -1.560887550000000, -0.270076290000000, -0.062622790000000 ] - [ -0.160480920000000, -2.122004960000000, -0.402376600000000 ] - [ -0.086220010000000, -0.320193420000000, -1.708953190000000 ]- # 14 (S) - [ -2.122004960000000, 0.160480920000000, -0.402376600000000 ] - [ 0.270076290000000, -1.560887550000000, 0.062622790000000 ] - [ -0.320193420000000, 0.086220010000000, -1.708953190000000 ]- # 15 (S) - [ -2.122004960000000, -0.160480920000000, 0.402376600000000 ] - [ -0.270076290000000, -1.560887550000000, 0.062622790000000 ] - [ 0.320193420000000, 0.086220010000000, -1.708953190000000 ]- # 16 (S) - [ -2.122004960000000, -0.160480920000000, -0.402376600000000 ] - [ -0.270076290000000, -1.560887550000000, -0.062622790000000 ] - [ -0.320193420000000, -0.086220010000000, -1.708953190000000 ]- # 17 (Sn) - [ 2.948749710000000, 0.056574420000000, 0.000000000000000 ] - [ -0.056574420000000, 2.948749710000000, 0.000000000000000 ] - 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