# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef838658-8894-4faf-96a7-91231b9a8c48/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 Ba2NdNbO6 / Fm-3m (225) / materials id 12637](https://mdr.nims.go.jp/datasets/ff0849ca-53e9-470f-8e44-ef2d25e2c924)

## 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,     4.310171780000000,     4.310171780000000 ] # a  - [     4.310171780000000,     0.000000000000000,     4.310171780000000 ] # b  - [     4.310171780000000,     4.310171780000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.232664320000000,  0.767335680000000,  0.232664320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.767335680000000,  0.232664320000000,  0.232664320000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.232664320000000,  0.767335680000000,  0.767335680000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.232664320000000,  0.232664320000000,  0.767335680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.767335680000000,  0.232664320000000,  0.767335680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.767335680000000,  0.767335680000000,  0.232664320000000 ]    mass: 15.999400  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Ba # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Nd # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [    -0.116004657243615,     0.116004657243615,     0.116004657243615 ] # a*  - [     0.116004657243615,    -0.116004657243615,     0.116004657243615 ] # b*  - [     0.116004657243615,     0.116004657243615,    -0.116004657243615 ] # c*unit_cell:  lattice:  - [     8.620343560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.620343560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.620343560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.732664320000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.232664320000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.767335680000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.732664320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.267335680000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.267335680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.232664320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.232664320000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.767335680000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.232664320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.767335680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.767335680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.732664320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.732664320000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.267335680000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.232664320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.267335680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.767335680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.232664320000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.732664320000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.267335680000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.732664320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.767335680000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.267335680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Nb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Nd # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 37supercell:  lattice:  - [     8.620343560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.620343560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.620343560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.732664320000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.232664320000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.767335680000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - 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