# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/878fd765-09b3-4ce6-8e3c-455b6acb932f/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 Ba3SiS5 / Pnma (62) / materials id 27805](https://mdr.nims.go.jp/datasets/8d65921d-101f-46db-92c5-10a4cc194885) ## 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, 2 ]primitive_cell: lattice: - [ 11.854564280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.449917870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.502385609999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.597857780000000, 0.250000000000000, 0.306486480000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.097857780000000, 0.250000000000000, 0.193513520000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.402142220000000, 0.750000000000000, 0.693513520000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.902142220000000, 0.750000000000000, 0.806486480000000 ] mass: 28.085500 - symbol: S # 5 coordinates: [ 0.235047740000000, 0.250000000000000, 0.683756630000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.264952260000000, 0.750000000000000, 0.183756630000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.764952260000000, 0.750000000000000, 0.316243370000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.735047740000000, 0.250000000000000, 0.816243370000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.004461070000000, 0.250000000000000, 0.982427590000000 ] mass: 32.065000 - 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[ 11.854564280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.449917870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.502385609999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.597857780000000, 0.250000000000000, 0.306486480000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.097857780000000, 0.250000000000000, 0.193513520000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.402142220000000, 0.750000000000000, 0.693513520000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.902142220000000, 0.750000000000000, 0.806486480000000 ] mass: 28.085500 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.235047740000000, 0.250000000000000, 0.683756630000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.264952260000000, 0.750000000000000, 0.183756630000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.764952260000000, 0.750000000000000, 0.316243370000000 ] mass: 32.065000 reduced_to: 7 - 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symbol: Ba # 26 coordinates: [ 0.021513990000000, 0.750000000000000, 0.387579540000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.521513990000000, 0.750000000000000, 0.112420460000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.978486010000000, 0.250000000000000, 0.612420460000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.818329770000000, 0.480791840000000, 0.075414170000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.681670230000000, 0.519208160000000, 0.575414170000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.181670230000000, 0.980791840000000, 0.924585830000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.318329770000000, 0.019208160000000, 0.424585830000000 ] mass: 137.327000 reduced_to: 32 - symbol: Ba # 33 coordinates: [ 0.181670230000000, 0.519208160000000, 0.924585830000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.318329770000000, 0.480791840000000, 0.424585830000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 35 coordinates: [ 0.818329770000000, 0.019208160000000, 0.075414170000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.681670230000000, 0.980791840000000, 0.575414170000000 ] mass: 137.327000 reduced_to: 36supercell: lattice: - [ 11.854564280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.899835740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.004771219999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.597857780000000, 0.125000000000000, 0.153243240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.597857780000000, 0.625000000000000, 0.153243240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.597857780000000, 0.125000000000000, 0.653243240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.597857780000000, 0.625000000000000, 0.653243240000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.097857780000000, 0.125000000000000, 0.096756760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.097857780000000, 0.625000000000000, 0.096756760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.097857780000000, 0.125000000000000, 0.596756760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.097857780000000, 0.625000000000000, 0.596756760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.402142220000000, 0.375000000000000, 0.346756760000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.402142220000000, 0.875000000000000, 0.346756760000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.402142220000000, 0.375000000000000, 0.846756760000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.402142220000000, 0.875000000000000, 0.846756760000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.902142220000000, 0.375000000000000, 0.403243240000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.902142220000000, 0.875000000000000, 0.403243240000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.902142220000000, 0.375000000000000, 0.903243240000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.902142220000000, 0.875000000000000, 0.903243240000000 ] mass: 28.085500 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.235047740000000, 0.125000000000000, 0.341878315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.235047740000000, 0.625000000000000, 0.341878315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.235047740000000, 0.125000000000000, 0.841878315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.235047740000000, 0.625000000000000, 0.841878315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.264952260000000, 0.375000000000000, 0.091878315000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.264952260000000, 0.875000000000000, 0.091878315000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.264952260000000, 0.375000000000000, 0.591878315000000 ] mass: 32.065000 reduced_to: 21 - 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