# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bd6ab28-3d4d-4760-8353-041dffc3bac9/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 BaCO3 / C2/m (12) / materials id 676020](https://mdr.nims.go.jp/datasets/19452053-86b6-49f2-a952-06d5bbc4d0ce) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.683389280000000, -2.637904640000000, -0.062247325000000 ] # a - [ 3.683389280000000, 2.637904640000000, -0.062247325000000 ] # b - [ -3.720705660000000, 0.000000000000000, 8.082000850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: C # 3 coordinates: [ 0.311138440000000, 0.311138440000000, 0.267523690000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.688861560000000, 0.688861560000000, 0.732476310000000 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.888355160000000, 0.462531240000000, 0.801138670000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.462531240000000, 0.888355160000000, 0.801138670000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.709010370000000, 0.709010370000000, 0.596079320000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.537468760000000, 0.111644840000000, 0.198861330000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.111644840000000, 0.537468760000000, 0.198861330000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.290989630000000, 0.290989630000000, 0.403920680000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.136808917624137, -0.189544380194123, 0.062982635561415 ] # a* - [ 0.136808917624137, 0.189544380194123, 0.062982635561415 ] # b* - [ 0.002107396254047, -0.000000000000000, 0.124701917244948 ] # c*unit_cell: lattice: - [ 7.366778560000000, 0.000000000000000, -0.124494650000000 ] # a - [ 0.000000000000000, 5.275809280000000, 0.000000000000000 ] # b - [ -3.720705660000000, 0.000000000000000, 8.082000850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: C # 5 coordinates: [ 0.811138440000000, 0.500000000000000, 0.267523690000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.688861560000000, 0.000000000000000, 0.732476310000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.311138440000000, 0.000000000000000, 0.267523690000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.188861560000000, 0.500000000000000, 0.732476310000000 ] mass: 12.010700 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.675443200000000, 0.787088040000000, 0.801138670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.675443200000000, 0.212911960000000, 0.801138670000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.209010370000000, 0.500000000000000, 0.596079320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.824556800000000, 0.287088040000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.324556800000000, 0.212911960000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.290989630000000, 0.000000000000000, 0.403920680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.175443200000000, 0.287088040000000, 0.801138670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.175443200000000, 0.712911960000000, 0.801138670000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.709010370000000, 0.000000000000000, 0.596079320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.324556800000000, 0.787088040000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.824556800000000, 0.712911960000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.790989630000000, 0.500000000000000, 0.403920680000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 14.733557120000000, 0.000000000000000, -0.248989300000000 ] # a - [ 0.000000000000000, 10.551618560000000, 0.000000000000000 ] # b - [ -3.720705660000000, 0.000000000000000, 8.082000850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: C # 17 coordinates: [ 0.405569220000000, 0.250000000000000, 0.267523690000000 ] mass: 12.010700 reduced_to: 17 - 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symbol: O # 72 coordinates: [ 0.662278400000000, 0.893544020000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.412278400000000, 0.356455980000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.912278400000000, 0.356455980000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.412278400000000, 0.856455980000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.912278400000000, 0.856455980000000, 0.198861330000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.395494815000000, 0.250000000000000, 0.403920680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.895494815000000, 0.250000000000000, 0.403920680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.395494815000000, 0.750000000000000, 0.403920680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.895494815000000, 0.750000000000000, 0.403920680000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Ba) - 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