# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebdc2148-261f-4d01-b123-8074fa11e944/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 BaGa2B2O7 / Cmcm (63) / materials id 560870](https://mdr.nims.go.jp/datasets/423f9e61-832c-45a8-8597-40350b3af61d)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.871072300000000,    -4.356576015000000,     0.000000000000000 ] # a  - [     5.871072300000000,     4.356576015000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.798456970000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.193953780000000,  0.806046220000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.806046220000000,  0.193953780000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ga # 3    coordinates: [  0.127874360000000,  0.290051860000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.290051860000000,  0.127874360000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.709948140000000,  0.872125640000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.872125640000000,  0.709948140000000,  0.750000000000000 ]    mass: 69.723000  - symbol: B  # 7    coordinates: [  0.504973420000000,  0.717424760000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.495026580000000,  0.282575240000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.717424760000000,  0.504973420000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.282575240000000,  0.495026580000000,  0.750000000000000 ]    mass: 10.811000  - symbol: O  # 11    coordinates: [  0.132897890000000,  0.132897890000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.666557420000000,  0.333442580000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.867102110000000,  0.867102110000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.318220430000000,  0.415734170000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.867102110000000,  0.867102110000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.132897890000000,  0.132897890000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.333442580000000,  0.666557420000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.093318810000000,  0.507608430000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.681779570000000,  0.584265830000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.507608430000000,  0.093318810000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.906681190000000,  0.492391570000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.584265830000000,  0.681779570000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.415734170000000,  0.318220430000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.492391570000000,  0.906681190000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.085163318462285,    -0.114769029228106,     0.000000000000000 ] # a*  - [     0.085163318462285,     0.114769029228106,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.172459674215708 ] # c*unit_cell:  lattice:  - [    11.742144600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.713152030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.798456970000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.306046220000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.693953780000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.806046220000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.193953780000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ga # 5    coordinates: [  0.208963110000000,  0.081088750000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.208963110000000,  0.918911250000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.791036890000000,  0.081088750000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.791036890000000,  0.918911250000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.708963110000000,  0.581088750000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 10    coordinates: [  0.708963110000000,  0.418911250000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 11    coordinates: [  0.291036890000000,  0.581088750000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 12    coordinates: [  0.291036890000000,  0.418911250000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 8  - symbol: B  # 13    coordinates: [  0.611199090000000,  0.106225670000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.388800910000000,  0.893774330000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.611199090000000,  0.893774330000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.388800910000000,  0.106225670000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.111199090000000,  0.606225670000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 18    coordinates: [  0.888800910000000,  0.393774330000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 19    coordinates: [  0.111199090000000,  0.393774330000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 20    coordinates: [  0.888800910000000,  0.606225670000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.132897890000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.833442580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.867102110000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.366977300000000,  0.048756870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.867102110000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.132897890000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.166557420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.300463620000000,  0.207144810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.633022700000000,  0.951243130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.300463620000000,  0.792855190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.699536380000000,  0.792855190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.633022700000000,  0.048756870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.366977300000000,  0.951243130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.699536380000000,  0.207144810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.632897890000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.333442580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.367102110000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.866977300000000,  0.548756870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.367102110000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.632897890000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.666557420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.800463620000000,  0.707144810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.133022700000000,  0.451243130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.800463620000000,  0.292855190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.199536380000000,  0.292855190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.133022700000000,  0.548756870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.866977300000000,  0.451243130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.199536380000000,  0.707144810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    11.742144600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.713152030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.596913940000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.306046220000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.306046220000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.693953780000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.693953780000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.806046220000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.806046220000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.193953780000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.193953780000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ga # 9    coordinates: [  0.208963110000000,  0.081088750000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.208963110000000,  0.081088750000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 11    coordinates: [  0.208963110000000,  0.918911250000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.208963110000000,  0.918911250000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 13    coordinates: [  0.791036890000000,  0.081088750000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.791036890000000,  0.081088750000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.791036890000000,  0.918911250000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.791036890000000,  0.918911250000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 17    coordinates: [  0.708963110000000,  0.581088750000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 18    coordinates: [  0.708963110000000,  0.581088750000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 19    coordinates: [  0.708963110000000,  0.418911250000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 20    coordinates: [  0.708963110000000,  0.418911250000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 21    coordinates: [  0.291036890000000,  0.581088750000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 22    coordinates: [  0.291036890000000,  0.581088750000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 23    coordinates: [  0.291036890000000,  0.418911250000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 24    coordinates: [  0.291036890000000,  0.418911250000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 15  - symbol: B  # 25    coordinates: [  0.611199090000000,  0.106225670000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.611199090000000,  0.106225670000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.388800910000000,  0.893774330000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.388800910000000,  0.893774330000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.611199090000000,  0.893774330000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.611199090000000,  0.893774330000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.388800910000000,  0.106225670000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.388800910000000,  0.106225670000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 33    coordinates: [  0.111199090000000,  0.606225670000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 34    coordinates: [  0.111199090000000,  0.606225670000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 35    coordinates: [  0.888800910000000,  0.393774330000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 36    coordinates: [  0.888800910000000,  0.393774330000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 37    coordinates: [  0.111199090000000,  0.393774330000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 38    coordinates: [  0.111199090000000,  0.393774330000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 39    coordinates: [  0.888800910000000,  0.606225670000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 40    coordinates: [  0.888800910000000,  0.606225670000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.132897890000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.132897890000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.833442580000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.833442580000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.867102110000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.867102110000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.366977300000000,  0.048756870000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.366977300000000,  0.048756870000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.867102110000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.867102110000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.132897890000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.132897890000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.166557420000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.166557420000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 53  - 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