# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66b9f1a8-3bbd-4877-951f-7789cae6c0fc/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 Ba6ZrO8 / Fm-3m (225) / materials id 755556](https://mdr.nims.go.jp/datasets/7afdd224-4d83-4e68-bb39-9c7c5ec48bfe)

## 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,     5.376898875000000,     5.376898875000000 ] # a  - [     5.376898875000000,     0.000000000000000,     5.376898875000000 ] # b  - [     5.376898875000000,     5.376898875000000,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Zr # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: O  # 8    coordinates: [  0.799403430000000,  0.200596570000000,  0.200596570000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.200596570000000,  0.200596570000000,  0.799403430000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.799403430000000,  0.200596570000000,  0.799403430000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.200596570000000,  0.799403430000000,  0.200596570000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.799403430000000,  0.799403430000000,  0.200596570000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.200596570000000,  0.799403430000000,  0.799403430000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.092990404250443,     0.092990404250443,     0.092990404250443 ] # a*  - [     0.092990404250443,    -0.092990404250443,     0.092990404250443 ] # b*  - [     0.092990404250443,     0.092990404250443,    -0.092990404250443 ] # c*unit_cell:  lattice:  - [    10.753797750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.753797750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.753797750000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 15    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 19    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 21    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Zr # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.700596570000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.700596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.299403430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.200596570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.299403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.299403430000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.700596570000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.200596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.799403430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.700596570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.799403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 44    coordinates: [  0.299403430000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 45    coordinates: [  0.200596570000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.200596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.299403430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.200596570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.799403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.799403430000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 53    coordinates: [  0.200596570000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.700596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.799403430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.700596570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.299403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.799403430000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    10.753797750000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.753797750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.753797750000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 15    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 19    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 21    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Zr # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.700596570000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.700596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.299403430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.200596570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.299403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.299403430000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.700596570000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.200596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.799403430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.700596570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.799403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 44    coordinates: [  0.299403430000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 45    coordinates: [  0.200596570000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.200596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.299403430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.200596570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.799403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.799403430000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 53    coordinates: [  0.200596570000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.700596570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.799403430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.700596570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.299403430000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.799403430000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0476770600000000,  0.0132456300000000 ]  - [  -0.0016309100000000, -0.0044974600000000, -0.0003147300000000 ]  - [  -0.0005035700000000,  0.0000423000000000, -0.0006052300000000 ]  - [  -0.0110912300000000,  0.0061469800000000,  0.0016137500000000 ]  - [   0.0016309100000000, -0.0044974600000000, -0.0003147300000000 ]  - [   0.0000000000000000, -0.0023504400000000, -0.0023755900000000 ]  - [   0.0000000000000000,  0.0017578200000000, -0.0009500400000000 ]  - [   0.0006077300000000,  0.0023542700000000, -0.0000568800000000 ]  - [   0.0110912300000000,  0.0061469800000000,  0.0016137500000000 ]  - 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