# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e749b6de-4d95-47c3-95bd-a92625de7810/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 BaSO4 / Pnma (62) / materials id 3164](https://mdr.nims.go.jp/datasets/fa29c741-f60f-403c-afab-1b88f5e16a52) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.878355689999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.436090150000000, 0.000000000000000 ] # b - 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symbol: S # 75 coordinates: [ 0.937310670000000, 0.375000000000000, 0.904686095000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.937310670000000, 0.875000000000000, 0.904686095000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.062689330000000, 0.125000000000000, 0.095313905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.062689330000000, 0.625000000000000, 0.095313905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.062689330000000, 0.125000000000000, 0.595313905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.062689330000000, 0.625000000000000, 0.595313905000000 ] mass: 32.065000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.685064690000000, 0.125000000000000, 0.421668645000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.685064690000000, 0.625000000000000, 0.421668645000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.685064690000000, 0.125000000000000, 0.921668645000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.685064690000000, 0.625000000000000, 0.921668645000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.314935310000000, 0.375000000000000, 0.078331355000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.314935310000000, 0.875000000000000, 0.078331355000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.314935310000000, 0.375000000000000, 0.578331355000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.314935310000000, 0.875000000000000, 0.578331355000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.814935310000000, 0.375000000000000, 0.171668645000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.814935310000000, 0.875000000000000, 0.171668645000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.814935310000000, 0.375000000000000, 0.671668645000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.814935310000000, 0.875000000000000, 0.671668645000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.185064690000000, 0.125000000000000, 0.328331355000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 94 coordinates: [ 0.185064690000000, 0.625000000000000, 0.328331355000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 95 coordinates: [ 0.185064690000000, 0.125000000000000, 0.828331355000000 ] mass: 137.327000 reduced_to: 93 - symbol: Ba # 96 coordinates: [ 0.185064690000000, 0.625000000000000, 0.828331355000000 ] mass: 137.327000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.301718000000000, -0.060670720000000, 0.095695200000000 ] - [ -0.051239120000000, -1.959627230000000, 0.472001090000000 ] - [ 0.030885430000000, 0.463789860000000, -1.541121290000000 ]- # 2 (O) - [ -1.301718000000000, 0.060670720000000, 0.095695200000000 ] - [ 0.051239120000000, -1.959627230000000, -0.472001090000000 ] - [ 0.030885430000000, -0.463789860000000, -1.541121290000000 ]- # 3 (O) - [ -1.301718000000000, -0.060670720000000, -0.095695200000000 ] - [ -0.051239120000000, -1.959627230000000, -0.472001090000000 ] - [ -0.030885430000000, -0.463789860000000, -1.541121290000000 ]- # 4 (O) - [ -1.301718000000000, 0.060670720000000, -0.095695200000000 ] - [ 0.051239120000000, -1.959627230000000, 0.472001090000000 ] - [ -0.030885430000000, 0.463789860000000, -1.541121290000000 ]- # 5 (O) - [ -1.301718000000000, -0.060670720000000, 0.095695200000000 ] - [ -0.051239120000000, -1.959627230000000, 0.472001090000000 ] - [ 0.030885430000000, 0.463789860000000, -1.541121290000000 ]- # 6 (O) - [ -1.301718000000000, 0.060670720000000, 0.095695200000000 ] - [ 0.051239120000000, -1.959627230000000, -0.472001090000000 ] - [ 0.030885430000000, -0.463789860000000, -1.541121290000000 ]- # 7 (O) - [ -1.301718000000000, -0.060670720000000, -0.095695200000000 ] - [ -0.051239120000000, -1.959627230000000, -0.472001090000000 ] - [ -0.030885430000000, -0.463789860000000, -1.541121290000000 ]- # 8 (O) - [ -1.301718000000000, 0.060670720000000, -0.095695200000000 ] - [ 0.051239120000000, -1.959627230000000, 0.472001090000000 ] - 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