# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b240a52-e89f-4695-9e13-1f54ac500b43/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 Ba2Si3O8 / P2_1 (4) / materials id 553897](https://mdr.nims.go.jp/datasets/8f01a8bf-c352-4c5e-8323-a754c561c0fd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.472891499999999, 0.000000000000000, -0.015809150000000 ] # a - [ 0.000000000000000, 4.684386270000000, 0.000000000000000 ] # b - 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symbol: Ba # 3 coordinates: [ 0.417974270000000, 0.369286490000000, 0.389997510000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.417974270000000, 0.869286490000000, 0.389997510000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.416827800000000, 0.346151915000000, 0.889506140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.416827800000000, 0.846151915000000, 0.889506140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.582025730000000, 0.119286490000000, 0.610002490000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.582025730000000, 0.619286490000000, 0.610002490000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.856791940000000, 0.346474595000000, 0.532596570000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.856791940000000, 0.846474595000000, 0.532596570000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.583172200000000, 0.096151915000000, 0.110493860000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.583172200000000, 0.596151915000000, 0.110493860000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.144057300000000, 0.102586310000000, 0.969513700000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.144057300000000, 0.602586310000000, 0.969513700000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.143208060000000, 0.096474595000000, 0.467403430000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.143208060000000, 0.596474595000000, 0.467403430000000 ] mass: 137.327000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.350990630000000, 0.380364755000000, 0.111216690000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.350990630000000, 0.880364755000000, 0.111216690000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.723212690000000, 0.383940015000000, 0.775414760000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.723212690000000, 0.883940015000000, 0.775414760000000 ] mass: 28.085500 reduced_to: 19 - 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symbol: Si # 30 coordinates: [ 0.971465760000000, 0.881756155000000, 0.312620760000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.649955820000000, 0.083931340000000, 0.388616620000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.649955820000000, 0.583931340000000, 0.388616620000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.028534240000000, 0.131756155000000, 0.687379240000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.028534240000000, 0.631756155000000, 0.687379240000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.024940860000000, 0.132457435000000, 0.187068340000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.024940860000000, 0.632457435000000, 0.187068340000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.350044180000000, 0.333931340000000, 0.611383380000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.350044180000000, 0.833931340000000, 0.611383380000000 ] mass: 28.085500 reduced_to: 37 - 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