# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33fb5db5-3c1c-42e1-9abc-45d23a9a2a7c/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 BaS3 / P2_12_12 (18) / materials id 556296](https://mdr.nims.go.jp/datasets/e6454316-66e0-4240-9b68-12e248f9883c) ## 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_12_12" number: 18 Hall_symbol: "P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.458264800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.823467859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.987123570000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.011975260000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.988024740000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027136780000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.972863220000000 ] mass: 137.327000 - symbol: S # 5 coordinates: [ 0.243902480000000, 0.496346370000000, 0.470527900000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.188248810000000, 0.290210190000000, 0.408673150000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.256097520000000, 0.996346370000000, 0.529472100000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.811751190000000, 0.709789810000000, 0.408673150000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.688248810000000, 0.209789810000000, 0.591326850000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.750226290000000, 0.248984800000000, 0.990018710000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.250226290000000, 0.251015200000000, 0.009981290000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.249773710000000, 0.751015200000000, 0.990018710000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.743902480000000, 0.003653630000000, 0.529472100000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.749773710000000, 0.748984800000000, 0.009981290000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.756097520000000, 0.503653630000000, 0.470527900000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.311751190000000, 0.790210190000000, 0.591326850000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.118227558919650, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101797045020311, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.200516387044326 ] # c*unit_cell: lattice: - [ 8.458264800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.823467859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.987123570000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.011975260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.988024740000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.027136780000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.972863220000000 ] mass: 137.327000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.243902480000000, 0.496346370000000, 0.470527900000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.188248810000000, 0.290210190000000, 0.408673150000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.256097520000000, 0.996346370000000, 0.529472100000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.811751190000000, 0.709789810000000, 0.408673150000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.688248810000000, 0.209789810000000, 0.591326850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.750226290000000, 0.248984800000000, 0.990018710000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.250226290000000, 0.251015200000000, 0.009981290000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.249773710000000, 0.751015200000000, 0.990018710000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.743902480000000, 0.003653630000000, 0.529472100000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.749773710000000, 0.748984800000000, 0.009981290000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.756097520000000, 0.503653630000000, 0.470527900000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.311751190000000, 0.790210190000000, 0.591326850000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 16.916529600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.646935719999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.974247139999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.005987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.005987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.005987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.005987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.505987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.505987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.505987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.505987630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.494012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.494012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.494012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.494012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.994012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.994012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.994012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.994012370000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.013568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.013568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.013568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.513568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.513568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.513568390000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.486431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.486431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.486431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.486431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.986431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.986431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.986431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.986431610000000 ] mass: 137.327000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.121951240000000, 0.248173185000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.621951240000000, 0.248173185000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.121951240000000, 0.748173185000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.621951240000000, 0.748173185000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.121951240000000, 0.248173185000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.621951240000000, 0.248173185000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.121951240000000, 0.748173185000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.621951240000000, 0.748173185000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.094124405000000, 0.145105095000000, 0.204336575000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.594124405000000, 0.145105095000000, 0.204336575000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.094124405000000, 0.645105095000000, 0.204336575000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.594124405000000, 0.645105095000000, 0.204336575000000 ] mass: 32.065000 reduced_to: 41 - 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symbol: S # 99 coordinates: [ 0.371951240000000, 0.501826815000000, 0.264736050000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.871951240000000, 0.501826815000000, 0.264736050000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.371951240000000, 0.001826815000000, 0.764736050000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.871951240000000, 0.001826815000000, 0.764736050000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.371951240000000, 0.501826815000000, 0.764736050000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.871951240000000, 0.501826815000000, 0.764736050000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.374886855000000, 0.374492400000000, 0.004990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.874886855000000, 0.374492400000000, 0.004990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.374886855000000, 0.874492400000000, 0.004990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.874886855000000, 0.874492400000000, 0.004990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.374886855000000, 0.374492400000000, 0.504990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.874886855000000, 0.374492400000000, 0.504990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.374886855000000, 0.874492400000000, 0.504990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.874886855000000, 0.874492400000000, 0.504990645000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.378048760000000, 0.251826815000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.878048760000000, 0.251826815000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.378048760000000, 0.751826815000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.878048760000000, 0.751826815000000, 0.235263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.378048760000000, 0.251826815000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.878048760000000, 0.251826815000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.378048760000000, 0.751826815000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.878048760000000, 0.751826815000000, 0.735263950000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.155875595000000, 0.395105095000000, 0.295663425000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.655875595000000, 0.395105095000000, 0.295663425000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.155875595000000, 0.895105095000000, 0.295663425000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.655875595000000, 0.895105095000000, 0.295663425000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.155875595000000, 0.395105095000000, 0.795663425000000 ] mass: 32.065000 reduced_to: 121 - 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