# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ca382f1-98e2-49b7-8901-5f57f8e9d0f1/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 BaSiO3 / P2_1/c (14) / materials id 776076](https://mdr.nims.go.jp/datasets/34295e4b-2329-4eed-b608-19b4bcabef11) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.829037050000000, 0.000000000000000, -0.042537890000000 ] # a - [ 0.000000000000000, 6.294620130000000, 0.000000000000000 ] # b - 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symbol: O # 40 coordinates: [ 0.688568250000000, 0.589406900000000, 0.651307650000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.128099145071471, 0.000000000000000, 0.068008846651143 ] # a* - [ 0.000000000000000, 0.158865821820450, 0.000000000000000 ] # b* - [ 0.000434485572744, 0.000000000000000, 0.079966440429995 ] # c*unit_cell: lattice: - [ 7.829037050000000, 0.000000000000000, -0.042537890000000 ] # a - [ 0.000000000000000, 6.294620130000000, 0.000000000000000 ] # b - [ -6.658340390000000, 0.000000000000000, 12.541422969999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.787570700000000, 0.597693190000000, 0.875284320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.255971840000000, 0.905937240000000, 0.333820840000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.212429300000000, 0.097693190000000, 0.624715680000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.744028160000000, 0.405937240000000, 0.166179160000000 ] mass: 137.327000 reduced_to: 4 - 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[ 7.829037050000000, 0.000000000000000, -0.042537890000000 ] # a - [ 0.000000000000000, 12.589240260000000, 0.000000000000000 ] # b - [ -6.658340390000000, 0.000000000000000, 12.541422969999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.787570700000000, 0.298846595000000, 0.875284320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.787570700000000, 0.798846595000000, 0.875284320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.255971840000000, 0.452968620000000, 0.333820840000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.255971840000000, 0.952968620000000, 0.333820840000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.212429300000000, 0.048846595000000, 0.624715680000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.212429300000000, 0.548846595000000, 0.624715680000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.744028160000000, 0.202968620000000, 0.166179160000000 ] mass: 137.327000 reduced_to: 7 - 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