# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6ffbf99-44f2-470f-9776-10ba5bc0bad8/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 Na3La9B8O27 / P-62m (189) / materials id 6760](https://mdr.nims.go.jp/datasets/c7bd6d88-dca3-4272-8163-8fc906edcec2)

## 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: "P-62m"  number: 189  Hall_symbol: "P -6 -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.863315979999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.431658000000000,     7.675856810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.593237940000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.322574410000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.677425590000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.322574410000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.677425590000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.211414460000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.788585540000000 ]    mass: 10.811000  - symbol: O  # 9    coordinates: [  0.178099980000000,  0.512005290000000,  0.316669170000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.333905300000000,  0.821900020000000,  0.316669170000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.512005290000000,  0.178099980000000,  0.683330830000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.821900020000000,  0.333905300000000,  0.683330830000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.487994710000000,  0.666094700000000,  0.316669170000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.666094700000000,  0.487994710000000,  0.316669170000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.487994710000000,  0.666094700000000,  0.683330830000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.333905300000000,  0.821900020000000,  0.683330830000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.178099980000000,  0.512005290000000,  0.683330830000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.741675060000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.741675060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.258324940000000,  0.258324940000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.843535330000000,  0.843535330000000,  0.786242760000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.156464670000000,  0.000000000000000,  0.213757240000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.156464670000000,  0.213757240000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.156464670000000,  0.786242760000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.156464670000000,  0.000000000000000,  0.786242760000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.843535330000000,  0.843535330000000,  0.213757240000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.818089670000000,  0.496268780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.503731220000000,  0.321820890000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.678179110000000,  0.181910330000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.181910330000000,  0.678179110000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.321820890000000,  0.503731220000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.496268780000000,  0.818089670000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.666094700000000,  0.487994710000000,  0.683330830000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.512005290000000,  0.178099980000000,  0.316669170000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.821900020000000,  0.333905300000000,  0.316669170000000 ]    mass: 15.999400  - symbol: Na # 36    coordinates: [  0.000000000000000,  0.333624480000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.333624480000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.666375520000000,  0.666375520000000,  0.000000000000000 ]    mass: 22.989769  - symbol: La # 39    coordinates: [  0.000000000000000,  0.651466500000000,  0.233929920000000 ]    mass: 138.905470  - symbol: La # 40    coordinates: [  0.348533500000000,  0.348533500000000,  0.766070080000000 ]    mass: 138.905470  - symbol: La # 41    coordinates: [  0.651466500000000,  0.000000000000000,  0.766070080000000 ]    mass: 138.905470  - symbol: La # 42    coordinates: [  0.651466500000000,  0.000000000000000,  0.233929920000000 ]    mass: 138.905470  - symbol: La # 43    coordinates: [  0.348533500000000,  0.348533500000000,  0.233929920000000 ]    mass: 138.905470  - symbol: La # 44    coordinates: [  0.000000000000000,  0.651466500000000,  0.766070080000000 ]    mass: 138.905470  - symbol: La # 45    coordinates: [  0.000000000000000,  0.282298610000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 46    coordinates: [  0.282298610000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 47    coordinates: [  0.717701390000000,  0.717701390000000,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.112824590960820,     0.065139308028369,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.130278615762766,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116370570323112 ] # c*unit_cell:  lattice:  - [     8.863315979999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.431658000000000,     7.675856810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.593237940000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.322574410000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.677425590000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.322574410000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.677425590000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.211414460000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.788585540000000 ]    mass: 10.811000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.178099980000000,  0.512005290000000,  0.316669170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333905300000000,  0.821900020000000,  0.316669170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.512005290000000,  0.178099980000000,  0.683330830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.821900020000000,  0.333905300000000,  0.683330830000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.487994710000000,  0.666094700000000,  0.316669170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.666094700000000,  0.487994710000000,  0.316669170000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.487994710000000,  0.666094700000000,  0.683330830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.333905300000000,  0.821900020000000,  0.683330830000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.178099980000000,  0.512005290000000,  0.683330830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.741675060000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.741675060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.258324940000000,  0.258324940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.843535330000000,  0.843535330000000,  0.786242760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.156464670000000,  0.000000000000000,  0.213757240000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.156464670000000,  0.213757240000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.156464670000000,  0.786242760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.156464670000000,  0.000000000000000,  0.786242760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.843535330000000,  0.843535330000000,  0.213757240000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.818089670000000,  0.496268780000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.503731220000000,  0.321820890000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.678179110000000,  0.181910330000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.181910330000000,  0.678179110000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.321820890000000,  0.503731220000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.496268780000000,  0.818089670000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.666094700000000,  0.487994710000000,  0.683330830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.512005290000000,  0.178099980000000,  0.316669170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.821900020000000,  0.333905300000000,  0.316669170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.000000000000000,  0.333624480000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.333624480000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.666375520000000,  0.666375520000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: La # 39    coordinates: [  0.000000000000000,  0.651466500000000,  0.233929920000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 40    coordinates: [  0.348533500000000,  0.348533500000000,  0.766070080000000 ]    mass: 138.905470    reduced_to: 40  - symbol: La # 41    coordinates: [  0.651466500000000,  0.000000000000000,  0.766070080000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.651466500000000,  0.000000000000000,  0.233929920000000 ]    mass: 138.905470    reduced_to: 42  - symbol: La # 43    coordinates: [  0.348533500000000,  0.348533500000000,  0.233929920000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 44    coordinates: [  0.000000000000000,  0.651466500000000,  0.766070080000000 ]    mass: 138.905470    reduced_to: 44  - symbol: La # 45    coordinates: [  0.000000000000000,  0.282298610000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 45  - symbol: La # 46    coordinates: [  0.282298610000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 47    coordinates: [  0.717701390000000,  0.717701390000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 47supercell:  lattice:  - [     8.863315979999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.431658000000000,     7.675856810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.186475880000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.161287205000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.661287205000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.338712795000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.838712795000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.161287205000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.661287205000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.338712795000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.838712795000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.105707230000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.605707230000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.394292770000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.894292770000000 ]    mass: 10.811000    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.178099980000000,  0.512005290000000,  0.158334585000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.178099980000000,  0.512005290000000,  0.658334585000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.333905300000000,  0.821900020000000,  0.158334585000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333905300000000,  0.821900020000000,  0.658334585000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.512005290000000,  0.178099980000000,  0.341665415000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.512005290000000,  0.178099980000000,  0.841665415000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.821900020000000,  0.333905300000000,  0.341665415000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.821900020000000,  0.333905300000000,  0.841665415000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.487994710000000,  0.666094700000000,  0.158334585000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.487994710000000,  0.666094700000000,  0.658334585000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.666094700000000,  0.487994710000000,  0.158334585000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.666094700000000,  0.487994710000000,  0.658334585000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.487994710000000,  0.666094700000000,  0.341665415000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.487994710000000,  0.666094700000000,  0.841665415000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.333905300000000,  0.821900020000000,  0.341665415000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.333905300000000,  0.821900020000000,  0.841665415000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.178099980000000,  0.512005290000000,  0.341665415000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.178099980000000,  0.512005290000000,  0.841665415000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.741675060000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.741675060000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - 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