# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfa540e7-13ed-4663-ae41-ca8101fea20c/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 BaBiBS4 / C2/m (12) / materials id 861618](https://mdr.nims.go.jp/datasets/fa90d3b6-104b-4018-a0b5-7422065fccde) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -1.376662980000000, 0.000000000000000, 7.399042480000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.185796930000000, 0.000000000000000, 0.693498670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.314203070000000, 0.500000000000000, 0.306501330000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.685796930000000, 0.500000000000000, 0.693498670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.814203070000000, 0.000000000000000, 0.306501330000000 ] mass: 137.327000 reduced_to: 2 - symbol: Bi # 5 coordinates: [ 0.031687490000000, 0.500000000000000, 0.255565630000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.468312510000000, 0.000000000000000, 0.744434370000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.531687490000000, 0.000000000000000, 0.255565630000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 8 coordinates: [ 0.968312510000000, 0.500000000000000, 0.744434370000000 ] mass: 208.980400 reduced_to: 6 - 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symbol: S # 27 coordinates: [ 0.864467720000000, 0.746716170000000, 0.939425230000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.967302760000000, 0.000000000000000, 0.678150010000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 14.580569349999999, 0.000000000000000, -0.022506580000000 ] # a - [ 0.000000000000000, 12.354571200000001, 0.000000000000000 ] # b - [ -2.753325960000000, 0.000000000000000, 14.798084960000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.185796930000000, 0.000000000000000, 0.346749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.185796930000000, 0.500000000000000, 0.346749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.185796930000000, 0.000000000000000, 0.846749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.185796930000000, 0.500000000000000, 0.846749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.314203070000000, 0.250000000000000, 0.153250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.314203070000000, 0.750000000000000, 0.153250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.314203070000000, 0.250000000000000, 0.653250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.314203070000000, 0.750000000000000, 0.653250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.685796930000000, 0.250000000000000, 0.346749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.685796930000000, 0.750000000000000, 0.346749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.685796930000000, 0.250000000000000, 0.846749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.685796930000000, 0.750000000000000, 0.846749335000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.814203070000000, 0.000000000000000, 0.153250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.814203070000000, 0.500000000000000, 0.153250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.814203070000000, 0.000000000000000, 0.653250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.814203070000000, 0.500000000000000, 0.653250665000000 ] mass: 137.327000 reduced_to: 5 - symbol: Bi # 17 coordinates: [ 0.031687490000000, 0.250000000000000, 0.127782815000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.031687490000000, 0.750000000000000, 0.127782815000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.031687490000000, 0.250000000000000, 0.627782815000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.031687490000000, 0.750000000000000, 0.627782815000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.468312510000000, 0.000000000000000, 0.372217185000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.468312510000000, 0.500000000000000, 0.372217185000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.468312510000000, 0.000000000000000, 0.872217185000000 ] mass: 208.980400 reduced_to: 21 - 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symbol: S # 96 coordinates: [ 0.648469620000000, 0.500000000000000, 0.777469505000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 97 coordinates: [ 0.851530380000000, 0.250000000000000, 0.222530495000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.851530380000000, 0.750000000000000, 0.222530495000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.851530380000000, 0.250000000000000, 0.722530495000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.851530380000000, 0.750000000000000, 0.722530495000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.864467720000000, 0.126641915000000, 0.469712615000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.864467720000000, 0.626641915000000, 0.469712615000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.864467720000000, 0.126641915000000, 0.969712615000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.864467720000000, 0.626641915000000, 0.969712615000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.864467720000000, 0.373358085000000, 0.469712615000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.864467720000000, 0.873358085000000, 0.469712615000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.864467720000000, 0.373358085000000, 0.969712615000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.864467720000000, 0.873358085000000, 0.969712615000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.967302760000000, 0.000000000000000, 0.339075005000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.967302760000000, 0.500000000000000, 0.339075005000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.967302760000000, 0.000000000000000, 0.839075005000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.967302760000000, 0.500000000000000, 0.839075005000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Ba) - 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