# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7bcec9b-af13-4528-9500-87e1f83f367e/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 Ba3Y(BO2)9 / P6_3/m (176) / materials id 559066](https://mdr.nims.go.jp/datasets/05865aa4-8212-40b0-beb7-242bc615ac36)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.208404170000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -3.604202110000000,     6.242661120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.731447750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.369955890000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.630044110000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.869955890000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.130044110000000 ]    mass: 137.327000  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: B  # 9    coordinates: [  0.715832210000000,  0.164259130000000,  0.916625920000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.164259130000000,  0.448426920000000,  0.416625920000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.835740870000000,  0.551573080000000,  0.583374080000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.284167790000000,  0.835740870000000,  0.083374080000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.494545900000000,  0.115494520000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.884505480000000,  0.379051390000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.448426920000000,  0.284167790000000,  0.916625920000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.448426920000000,  0.284167790000000,  0.583374080000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.551573080000000,  0.715832210000000,  0.083374080000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.164259130000000,  0.448426920000000,  0.083374080000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.551573080000000,  0.715832210000000,  0.416625920000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.284167790000000,  0.835740870000000,  0.416625920000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.505454100000000,  0.884505480000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.620948610000000,  0.505454100000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.715832210000000,  0.164259130000000,  0.583374080000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.835740870000000,  0.551573080000000,  0.916625920000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.379051390000000,  0.494545900000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.115494520000000,  0.620948610000000,  0.250000000000000 ]    mass: 10.811000  - symbol: O  # 27    coordinates: [  0.755403040000000,  0.002557290000000,  0.583160740000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.122048020000000,  0.619340780000000,  0.417473370000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.122048020000000,  0.619340780000000,  0.082526630000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.247154250000000,  0.244596960000000,  0.583160740000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.997442710000000,  0.752845750000000,  0.916839260000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.002557290000000,  0.247154250000000,  0.416839260000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.083749560000000,  0.414787330000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.752845750000000,  0.755403040000000,  0.083160740000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.497292760000000,  0.877951980000000,  0.417473370000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.543340850000000,  0.710083190000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.877951980000000,  0.380659220000000,  0.917473370000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.668962250000000,  0.083749560000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.997442710000000,  0.752845750000000,  0.583160740000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.585212670000000,  0.668962250000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.002557290000000,  0.247154250000000,  0.083160740000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.619340780000000,  0.497292760000000,  0.917473370000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.502707240000000,  0.122048020000000,  0.917473370000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.752845750000000,  0.755403040000000,  0.416839260000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.166742350000000,  0.456659150000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.289916810000000,  0.833257650000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.244596960000000,  0.997442710000000,  0.083160740000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.414787330000000,  0.331037750000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.502707240000000,  0.122048020000000,  0.582526630000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.619340780000000,  0.497292760000000,  0.582526630000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.456659150000000,  0.289916810000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.877951980000000,  0.380659220000000,  0.582526630000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.916250440000000,  0.585212670000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.244596960000000,  0.997442710000000,  0.416839260000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.380659220000000,  0.502707240000000,  0.417473370000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.833257650000000,  0.543340850000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.710083190000000,  0.166742350000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.497292760000000,  0.877951980000000,  0.082526630000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.247154250000000,  0.244596960000000,  0.916839260000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.331037750000000,  0.916250440000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.380659220000000,  0.502707240000000,  0.082526630000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.755403040000000,  0.002557290000000,  0.916839260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.138726960089029,     0.080094048460340,     0.000000000000000 ] # a*  - [    -0.000000000666672,     0.160188095809561,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.059767691053513 ] # c*unit_cell:  lattice:  - [     7.208404170000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -3.604202110000000,     6.242661120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.731447750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.369955890000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.630044110000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.869955890000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.130044110000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.715832210000000,  0.164259130000000,  0.916625920000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.164259130000000,  0.448426920000000,  0.416625920000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.835740870000000,  0.551573080000000,  0.583374080000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.284167790000000,  0.835740870000000,  0.083374080000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.494545900000000,  0.115494520000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.884505480000000,  0.379051390000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.448426920000000,  0.284167790000000,  0.916625920000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.448426920000000,  0.284167790000000,  0.583374080000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.551573080000000,  0.715832210000000,  0.083374080000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.164259130000000,  0.448426920000000,  0.083374080000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.551573080000000,  0.715832210000000,  0.416625920000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.284167790000000,  0.835740870000000,  0.416625920000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.505454100000000,  0.884505480000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.620948610000000,  0.505454100000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.715832210000000,  0.164259130000000,  0.583374080000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.835740870000000,  0.551573080000000,  0.916625920000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.379051390000000,  0.494545900000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.115494520000000,  0.620948610000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.755403040000000,  0.002557290000000,  0.583160740000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.122048020000000,  0.619340780000000,  0.417473370000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.122048020000000,  0.619340780000000,  0.082526630000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.247154250000000,  0.244596960000000,  0.583160740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.997442710000000,  0.752845750000000,  0.916839260000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.002557290000000,  0.247154250000000,  0.416839260000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.083749560000000,  0.414787330000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.752845750000000,  0.755403040000000,  0.083160740000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.497292760000000,  0.877951980000000,  0.417473370000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.543340850000000,  0.710083190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.877951980000000,  0.380659220000000,  0.917473370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.668962250000000,  0.083749560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.997442710000000,  0.752845750000000,  0.583160740000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.585212670000000,  0.668962250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.002557290000000,  0.247154250000000,  0.083160740000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.619340780000000,  0.497292760000000,  0.917473370000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.502707240000000,  0.122048020000000,  0.917473370000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.752845750000000,  0.755403040000000,  0.416839260000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.166742350000000,  0.456659150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.289916810000000,  0.833257650000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.244596960000000,  0.997442710000000,  0.083160740000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.414787330000000,  0.331037750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.502707240000000,  0.122048020000000,  0.582526630000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.619340780000000,  0.497292760000000,  0.582526630000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.456659150000000,  0.289916810000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.877951980000000,  0.380659220000000,  0.582526630000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.916250440000000,  0.585212670000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.244596960000000,  0.997442710000000,  0.416839260000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.380659220000000,  0.502707240000000,  0.417473370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.833257650000000,  0.543340850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.710083190000000,  0.166742350000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.497292760000000,  0.877951980000000,  0.082526630000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.247154250000000,  0.244596960000000,  0.916839260000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.331037750000000,  0.916250440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.380659220000000,  0.502707240000000,  0.082526630000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.755403040000000,  0.002557290000000,  0.916839260000000 ]    mass: 15.999400    reduced_to: 62supercell:  lattice:  - [     7.208404170000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -3.604202110000000,     6.242661120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.731447750000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.369955890000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.630044110000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.869955890000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.130044110000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 8  - 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