# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/123a7bcb-0b37-4d9d-88cb-9a524b12af78/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 SrNd2O4 / Fd-3m (227) / materials id 753418](https://mdr.nims.go.jp/datasets/eead7654-a02c-4980-8b54-9712ce91eae9)

## 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,     5.038638880000000,     5.038638880000000 ] # a  - [     5.038638880000000,     0.000000000000000,     5.038638880000000 ] # b  - [     5.038638880000000,     5.038638880000000,     0.000000000000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Nd # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 144.242000  - symbol: O  # 7    coordinates: [  0.331199010000000,  0.889600330000000,  0.889600330000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.889600330000000,  0.889600330000000,  0.889600330000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.889600330000000,  0.331199010000000,  0.889600330000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.360399670000000,  0.360399670000000,  0.918800990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.889600330000000,  0.889600330000000,  0.331199010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.360399670000000,  0.918800990000000,  0.360399670000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.360399670000000,  0.360399670000000,  0.360399670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.918800990000000,  0.360399670000000,  0.360399670000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.099233148456950,     0.099233148456950,     0.099233148456950 ] # a*  - [     0.099233148456950,    -0.099233148456950,     0.099233148456950 ] # b*  - [     0.099233148456950,     0.099233148456950,    -0.099233148456950 ] # c*unit_cell:  lattice:  - [    10.077277759999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.077277759999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.077277759999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Nd # 9    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 15    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 16    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 17    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 18    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 20    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 21    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 23    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 24    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.889600330000000,  0.110399670000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.889600330000000,  0.889600330000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.110399670000000,  0.889600330000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.639600330000000,  0.639600330000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.110399670000000,  0.110399670000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.639600330000000,  0.860399670000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.860399670000000,  0.860399670000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.860399670000000,  0.639600330000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.889600330000000,  0.610399670000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.889600330000000,  0.389600330000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.110399670000000,  0.389600330000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.639600330000000,  0.139600330000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.110399670000000,  0.610399670000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.639600330000000,  0.360399670000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.860399670000000,  0.360399670000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.860399670000000,  0.139600330000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.389600330000000,  0.110399670000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.389600330000000,  0.889600330000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.610399670000000,  0.889600330000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.139600330000000,  0.639600330000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.610399670000000,  0.110399670000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.139600330000000,  0.860399670000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.360399670000000,  0.860399670000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.360399670000000,  0.639600330000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.389600330000000,  0.610399670000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.389600330000000,  0.389600330000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.610399670000000,  0.389600330000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.139600330000000,  0.139600330000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.610399670000000,  0.610399670000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.139600330000000,  0.360399670000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.360399670000000,  0.360399670000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.360399670000000,  0.139600330000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.077277759999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.077277759999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.077277759999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Nd # 9    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 15    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 16    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 17    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 18    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 19    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 20    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 21    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 23    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 24    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.889600330000000,  0.110399670000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.889600330000000,  0.889600330000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.110399670000000,  0.889600330000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.639600330000000,  0.639600330000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.110399670000000,  0.110399670000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.639600330000000,  0.860399670000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.860399670000000,  0.860399670000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.860399670000000,  0.639600330000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.889600330000000,  0.610399670000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.889600330000000,  0.389600330000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.110399670000000,  0.389600330000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.639600330000000,  0.139600330000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.110399670000000,  0.610399670000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.639600330000000,  0.360399670000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.860399670000000,  0.360399670000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.860399670000000,  0.139600330000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.389600330000000,  0.110399670000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.389600330000000,  0.889600330000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.610399670000000,  0.889600330000000,  0.610399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.139600330000000,  0.639600330000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.610399670000000,  0.110399670000000,  0.389600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.139600330000000,  0.860399670000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.360399670000000,  0.860399670000000,  0.860399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.360399670000000,  0.639600330000000,  0.639600330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.389600330000000,  0.610399670000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.389600330000000,  0.389600330000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.610399670000000,  0.389600330000000,  0.110399670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.139600330000000,  0.139600330000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.610399670000000,  0.610399670000000,  0.889600330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.139600330000000,  0.360399670000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.360399670000000,  0.360399670000000,  0.360399670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.360399670000000,  0.139600330000000,  0.139600330000000 ]    mass: 15.999400    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0710728600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013006500000000,  0.0027733400000000, -0.0027733400000000 ]  - [  -0.0013211300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013006500000000, -0.0027733400000000,  0.0027733400000000 ]  - [   0.0015175500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013142700000000, -0.0027538500000000, -0.0027538500000000 ]  - [   0.0015175500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013142700000000,  0.0027538500000000,  0.0027538500000000 ]  - [   0.0121715000000000, -0.0029976900000000,  0.0029976900000000 ]  - [   0.0121715000000000,  0.0029976900000000, -0.0029976900000000 ]  - [   0.0121971400000000, -0.0030687400000000, -0.0030687400000000 ]  - 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