# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28ed69df-510a-47f1-8eb0-856957e0a07f/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 SrLu2O4 / Fd-3m (227) / materials id 756646](https://mdr.nims.go.jp/datasets/7a76761a-8da0-4bd8-ad86-97d4570b7b8d)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"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,     4.755120180000000,     4.755120180000000 ] # a  - [     4.755120180000000,     0.000000000000000,     4.755120180000000 ] # b  - [     4.755120180000000,     4.755120180000000,     0.000000000000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Lu # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: O  # 7    coordinates: [  0.893326100000000,  0.893326100000000,  0.320021700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.356673900000000,  0.929978300000000,  0.356673900000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.929978300000000,  0.356673900000000,  0.356673900000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.893326100000000,  0.893326100000000,  0.893326100000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.356673900000000,  0.356673900000000,  0.356673900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.320021700000000,  0.893326100000000,  0.893326100000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.893326100000000,  0.320021700000000,  0.893326100000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.356673900000000,  0.356673900000000,  0.929978300000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.105149813479583,     0.105149813479583,     0.105149813479583 ] # a*  - [     0.105149813479583,    -0.105149813479583,     0.105149813479583 ] # b*  - [     0.105149813479583,     0.105149813479583,    -0.105149813479583 ] # c*unit_cell:  lattice:  - [     9.510240359999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.510240359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.510240359999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 14    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 15    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 16    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 17    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 20    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 21    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 22    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 23    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 24    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.606673900000000,  0.106673900000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.643326100000000,  0.856673900000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.856673900000000,  0.643326100000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.393326100000000,  0.893326100000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.856673900000000,  0.856673900000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.393326100000000,  0.106673900000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.606673900000000,  0.893326100000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.643326100000000,  0.643326100000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.606673900000000,  0.606673900000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.643326100000000,  0.356673900000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.856673900000000,  0.143326100000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.393326100000000,  0.393326100000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.856673900000000,  0.356673900000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.393326100000000,  0.606673900000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.606673900000000,  0.393326100000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.643326100000000,  0.143326100000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.106673900000000,  0.106673900000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.143326100000000,  0.856673900000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.356673900000000,  0.643326100000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.893326100000000,  0.893326100000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.356673900000000,  0.856673900000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.893326100000000,  0.106673900000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.106673900000000,  0.893326100000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.143326100000000,  0.643326100000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.106673900000000,  0.606673900000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.143326100000000,  0.356673900000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.356673900000000,  0.143326100000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.893326100000000,  0.393326100000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.356673900000000,  0.356673900000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.893326100000000,  0.606673900000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.106673900000000,  0.393326100000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.143326100000000,  0.143326100000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     9.510240359999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.510240359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.510240359999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 14    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 15    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 16    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 17    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 20    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Lu # 21    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 22    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 23    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 24    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.606673900000000,  0.106673900000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.643326100000000,  0.856673900000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.856673900000000,  0.643326100000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.393326100000000,  0.893326100000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.856673900000000,  0.856673900000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.393326100000000,  0.106673900000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.606673900000000,  0.893326100000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.643326100000000,  0.643326100000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.606673900000000,  0.606673900000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.643326100000000,  0.356673900000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.856673900000000,  0.143326100000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.393326100000000,  0.393326100000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.856673900000000,  0.356673900000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.393326100000000,  0.606673900000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.606673900000000,  0.393326100000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.643326100000000,  0.143326100000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.106673900000000,  0.106673900000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.143326100000000,  0.856673900000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.356673900000000,  0.643326100000000,  0.643326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.893326100000000,  0.893326100000000,  0.893326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.356673900000000,  0.856673900000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.893326100000000,  0.106673900000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.106673900000000,  0.893326100000000,  0.106673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.143326100000000,  0.643326100000000,  0.856673900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.106673900000000,  0.606673900000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.143326100000000,  0.356673900000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.356673900000000,  0.143326100000000,  0.143326100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.893326100000000,  0.393326100000000,  0.393326100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.356673900000000,  0.356673900000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.893326100000000,  0.606673900000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.106673900000000,  0.393326100000000,  0.606673900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.143326100000000,  0.143326100000000,  0.356673900000000 ]    mass: 15.999400    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0959103300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016308000000000, -0.0036643500000000, -0.0036643500000000 ]  - [  -0.0015258600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016308000000000,  0.0036643500000000,  0.0036643500000000 ]  - [   0.0017802900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016490000000000,  0.0036434500000000, -0.0036434500000000 ]  - [   0.0017802900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016490000000000, -0.0036434500000000,  0.0036434500000000 ]  - [   0.0140486400000000, -0.0037637600000000, -0.0037637600000000 ]  - [  -0.0026255500000000, -0.0006234900000000, -0.0064908400000000 ]  - [  -0.0026442900000000, -0.0006319000000000,  0.0064487400000000 ]  - 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