# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/936cb965-5d23-48ca-9deb-5a77f2f4ecec/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 Ba2TaBiO6 / Fm-3m (225) / materials id 552200](https://mdr.nims.go.jp/datasets/d534c72a-ee2e-4550-867d-75a009706686)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.296096375000000,     4.296096375000000 ] # a  - [     4.296096375000000,     0.000000000000000,     4.296096375000000 ] # b  - [     4.296096375000000,     4.296096375000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.731158710000000,  0.731158710000000,  0.268841290000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.731158710000000,  0.268841290000000,  0.268841290000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.731158710000000,  0.268841290000000,  0.731158710000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.268841290000000,  0.268841290000000,  0.731158710000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.268841290000000,  0.731158710000000,  0.731158710000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.268841290000000,  0.731158710000000,  0.268841290000000 ]    mass: 15.999400  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ta # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [    -0.116384726122444,     0.116384726122444,     0.116384726122444 ] # a*  - [     0.116384726122444,    -0.116384726122444,     0.116384726122444 ] # b*  - [     0.116384726122444,     0.116384726122444,    -0.116384726122444 ] # c*unit_cell:  lattice:  - [     8.592192750000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.592192750000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.592192750000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.231158710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.268841290000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.731158710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.268841290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.731158710000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.768841290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.731158710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.268841290000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.231158710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.768841290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.731158710000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.268841290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.731158710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.768841290000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.731158710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.768841290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.231158710000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.768841290000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.231158710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.768841290000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.231158710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.268841290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.231158710000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.268841290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Ba # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 29    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 31    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 32    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ta # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 33  - symbol: Ta # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 33  - symbol: Ta # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 33  - symbol: Ta # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 33  - symbol: Bi # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 37supercell:  lattice:  - [     8.592192750000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.592192750000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.592192750000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.231158710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.268841290000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.731158710000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.268841290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.731158710000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.768841290000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.731158710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.268841290000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.231158710000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.768841290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.731158710000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - 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