# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19c2c9fa-18ed-4c44-81d9-f8b872ef38c4/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 BaGa4O7 / C2/c (15) / materials id 769971](https://mdr.nims.go.jp/datasets/a8882a13-3bf4-4955-bdff-0a3192b4568c)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [     6.843979145000000,    -4.700275525000000,    -0.001535580000000 ] # a  - [     6.843979145000000,     4.700275525000000,    -0.001535580000000 ] # b  - [    -1.464677260000000,     0.000000000000000,     5.600994700000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.310610860000000,  0.689389140000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.689389140000000,  0.310610860000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ga # 3    coordinates: [  0.815672370000000,  0.943211370000000,  0.222740120000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.943211370000000,  0.815672370000000,  0.722740120000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.761102820000000,  0.586351040000000,  0.294764320000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.586351040000000,  0.761102820000000,  0.794764320000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.413648960000000,  0.238897180000000,  0.205235680000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.238897180000000,  0.413648960000000,  0.705235680000000 ]    mass: 69.723000  - symbol: Ga # 9    coordinates: [  0.056788630000000,  0.184327630000000,  0.277259880000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.184327630000000,  0.056788630000000,  0.777259880000000 ]    mass: 69.723000  - symbol: O  # 11    coordinates: [  0.875165840000000,  0.753255180000000,  0.392771920000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.753255180000000,  0.875165840000000,  0.892771920000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.584594530000000,  0.658236630000000,  0.045378530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.885001760000000,  0.368234260000000,  0.166272850000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.658236630000000,  0.584594530000000,  0.545378530000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.368234260000000,  0.885001760000000,  0.666272850000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.024917030000000,  0.975082970000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.975082970000000,  0.024917030000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.631765740000000,  0.114998240000000,  0.333727150000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.341763370000000,  0.415405470000000,  0.454621470000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.114998240000000,  0.631765740000000,  0.833727150000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.415405470000000,  0.341763370000000,  0.954621470000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.246744820000000,  0.124834160000000,  0.107228080000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.124834160000000,  0.246744820000000,  0.607228080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.073061201353721,    -0.106376742669782,     0.019105727811361 ] # a*  - [     0.073061201353721,     0.106376742669782,     0.019105727811361 ] # b*  - [     0.000040061212547,     0.000000000000000,     0.178550191584189 ] # c*unit_cell:  lattice:  - [    13.687958289999999,     0.000000000000000,    -0.003071160000000 ] # a  - [     0.000000000000000,     9.400551050000001,     0.000000000000000 ] # b  - [    -1.464677260000000,     0.000000000000000,     5.600994700000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.189389140000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.810610860000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.689389140000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.310610860000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ga # 5    coordinates: [  0.879441870000000,  0.063769500000000,  0.222740120000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.879441870000000,  0.936230500000000,  0.722740120000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.673726930000000,  0.912624110000000,  0.294764320000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.673726930000000,  0.087375890000000,  0.794764320000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.326273070000000,  0.912624110000000,  0.205235680000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.326273070000000,  0.087375890000000,  0.705235680000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.120558130000000,  0.063769500000000,  0.277259880000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.120558130000000,  0.936230500000000,  0.777259880000000 ]    mass: 69.723000    reduced_to: 12  - symbol: Ga # 13    coordinates: [  0.379441870000000,  0.563769500000000,  0.222740120000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 14    coordinates: [  0.379441870000000,  0.436230500000000,  0.722740120000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 15    coordinates: [  0.173726930000000,  0.412624110000000,  0.294764320000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 16    coordinates: [  0.173726930000000,  0.587375890000000,  0.794764320000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 17    coordinates: [  0.826273070000000,  0.412624110000000,  0.205235680000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 18    coordinates: [  0.826273070000000,  0.587375890000000,  0.705235680000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 19    coordinates: [  0.620558130000000,  0.563769500000000,  0.277259880000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 20    coordinates: [  0.620558130000000,  0.436230500000000,  0.777259880000000 ]    mass: 69.723000    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.814210510000000,  0.939044670000000,  0.392771920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.814210510000000,  0.060955330000000,  0.892771920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.621415580000000,  0.036821050000000,  0.045378530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.626618010000000,  0.741616250000000,  0.166272850000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.621415580000000,  0.963178950000000,  0.545378530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.626618010000000,  0.258383750000000,  0.666272850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.475082970000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.524917030000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.373381990000000,  0.741616250000000,  0.333727150000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.378584420000000,  0.036821050000000,  0.454621470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.373381990000000,  0.258383750000000,  0.833727150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.378584420000000,  0.963178950000000,  0.954621470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.185789490000000,  0.939044670000000,  0.107228080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.185789490000000,  0.060955330000000,  0.607228080000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.314210510000000,  0.439044670000000,  0.392771920000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.314210510000000,  0.560955330000000,  0.892771920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.121415580000000,  0.536821050000000,  0.045378530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.126618010000000,  0.241616250000000,  0.166272850000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.121415580000000,  0.463178950000000,  0.545378530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.126618010000000,  0.758383750000000,  0.666272850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.975082970000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.024917030000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.873381990000000,  0.241616250000000,  0.333727150000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.878584420000000,  0.536821050000000,  0.454621470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.873381990000000,  0.758383750000000,  0.833727150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.878584420000000,  0.463178950000000,  0.954621470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.685789490000000,  0.439044670000000,  0.107228080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.685789490000000,  0.560955330000000,  0.607228080000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    13.687958289999999,     0.000000000000000,    -0.003071160000000 ] # a  - [     0.000000000000000,     9.400551050000001,     0.000000000000000 ] # b  - [    -2.929354520000000,     0.000000000000000,    11.201989400000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.189389140000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.189389140000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.810610860000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.810610860000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.689389140000000,  0.125000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.689389140000000,  0.625000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.310610860000000,  0.375000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.310610860000000,  0.875000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ga # 9    coordinates: [  0.879441870000000,  0.063769500000000,  0.111370060000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.879441870000000,  0.063769500000000,  0.611370060000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 11    coordinates: [  0.879441870000000,  0.936230500000000,  0.361370060000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.879441870000000,  0.936230500000000,  0.861370060000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 13    coordinates: [  0.673726930000000,  0.912624110000000,  0.147382160000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.673726930000000,  0.912624110000000,  0.647382160000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.673726930000000,  0.087375890000000,  0.397382160000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.673726930000000,  0.087375890000000,  0.897382160000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 17    coordinates: [  0.326273070000000,  0.912624110000000,  0.102617840000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.326273070000000,  0.912624110000000,  0.602617840000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 19    coordinates: [  0.326273070000000,  0.087375890000000,  0.352617840000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.326273070000000,  0.087375890000000,  0.852617840000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 21    coordinates: [  0.120558130000000,  0.063769500000000,  0.138629940000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.120558130000000,  0.063769500000000,  0.638629940000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 23    coordinates: [  0.120558130000000,  0.936230500000000,  0.388629940000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 24    coordinates: [  0.120558130000000,  0.936230500000000,  0.888629940000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 25    coordinates: [  0.379441870000000,  0.563769500000000,  0.111370060000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 26    coordinates: [  0.379441870000000,  0.563769500000000,  0.611370060000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 27    coordinates: [  0.379441870000000,  0.436230500000000,  0.361370060000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 28    coordinates: [  0.379441870000000,  0.436230500000000,  0.861370060000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 29    coordinates: [  0.173726930000000,  0.412624110000000,  0.147382160000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 30    coordinates: [  0.173726930000000,  0.412624110000000,  0.647382160000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 31    coordinates: [  0.173726930000000,  0.587375890000000,  0.397382160000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 32    coordinates: [  0.173726930000000,  0.587375890000000,  0.897382160000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 33    coordinates: [  0.826273070000000,  0.412624110000000,  0.102617840000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 34    coordinates: [  0.826273070000000,  0.412624110000000,  0.602617840000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 35    coordinates: [  0.826273070000000,  0.587375890000000,  0.352617840000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 36    coordinates: [  0.826273070000000,  0.587375890000000,  0.852617840000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Ga # 37    coordinates: [  0.620558130000000,  0.563769500000000,  0.138629940000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 38    coordinates: [  0.620558130000000,  0.563769500000000,  0.638629940000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 39    coordinates: [  0.620558130000000,  0.436230500000000,  0.388629940000000 ]    mass: 69.723000    reduced_to: 23  - symbol: Ga # 40    coordinates: [  0.620558130000000,  0.436230500000000,  0.888629940000000 ]    mass: 69.723000    reduced_to: 23  - symbol: O  # 41    coordinates: [  0.814210510000000,  0.939044670000000,  0.196385960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.814210510000000,  0.939044670000000,  0.696385960000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.814210510000000,  0.060955330000000,  0.446385960000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.814210510000000,  0.060955330000000,  0.946385960000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.621415580000000,  0.036821050000000,  0.022689265000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.621415580000000,  0.036821050000000,  0.522689265000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.626618010000000,  0.741616250000000,  0.083136425000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.626618010000000,  0.741616250000000,  0.583136425000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.621415580000000,  0.963178950000000,  0.272689265000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.621415580000000,  0.963178950000000,  0.772689265000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.626618010000000,  0.258383750000000,  0.333136425000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.626618010000000,  0.258383750000000,  0.833136425000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.475082970000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.475082970000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 53  - 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