# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/412dc57f-e864-4b54-af63-72c45c0640db/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 BaSi2(BO4)2 / Pnma (62) / materials id 555387](https://mdr.nims.go.jp/datasets/24249ea5-5360-4748-83de-f8388a63bbda) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.206505710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.207152850000000, 0.000000000000000 ] # b - 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symbol: Si # 10 coordinates: [ 0.427524800000000, 0.065691280000000, 0.310562060000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.572475200000000, 0.565691280000000, 0.689437940000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.572475200000000, 0.934308720000000, 0.689437940000000 ] mass: 28.085500 - symbol: B # 13 coordinates: [ 0.771139350000000, 0.086087980000000, 0.911161120000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.728860650000000, 0.913912020000000, 0.411161120000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.228860650000000, 0.586087980000000, 0.088838880000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.271139350000000, 0.086087980000000, 0.588838880000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.728860650000000, 0.586087980000000, 0.411161120000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.271139350000000, 0.413912020000000, 0.588838880000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.228860650000000, 0.913912020000000, 0.088838880000000 ] mass: 10.811000 - 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symbol: Si # 12 coordinates: [ 0.072475200000000, 0.967154360000000, 0.810562060000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.927524800000000, 0.032845640000000, 0.189437940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.927524800000000, 0.532845640000000, 0.189437940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.927524800000000, 0.217154360000000, 0.189437940000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.927524800000000, 0.717154360000000, 0.189437940000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.427524800000000, 0.217154360000000, 0.310562060000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.427524800000000, 0.717154360000000, 0.310562060000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.427524800000000, 0.032845640000000, 0.310562060000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.427524800000000, 0.532845640000000, 0.310562060000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.572475200000000, 0.282845640000000, 0.689437940000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.572475200000000, 0.782845640000000, 0.689437940000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.572475200000000, 0.467154360000000, 0.689437940000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.572475200000000, 0.967154360000000, 0.689437940000000 ] mass: 28.085500 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.771139350000000, 0.043043990000000, 0.911161120000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.771139350000000, 0.543043990000000, 0.911161120000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.728860650000000, 0.456956010000000, 0.411161120000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.728860650000000, 0.956956010000000, 0.411161120000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 29 coordinates: [ 0.228860650000000, 0.293043990000000, 0.088838880000000 ] mass: 10.811000 reduced_to: 29 - 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