# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d41219d-8bd1-4485-9ca1-305c704344f0/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 SrSc2O4 / Fd-3m (227) / materials id 754114](https://mdr.nims.go.jp/datasets/bf56ce0d-a99d-4f43-8554-e4b0af62a9fc)

## 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,     4.612583250000000,     4.612583250000000 ] # a  - [     4.612583250000000,     0.000000000000000,     4.612583250000000 ] # b  - [     4.612583250000000,     4.612583250000000,     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: Sc # 3    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912  - symbol: Sc # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: O  # 7    coordinates: [  0.354980420000000,  0.354980420000000,  0.935058740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.895019580000000,  0.314941260000000,  0.895019580000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.895019580000000,  0.895019580000000,  0.895019580000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.314941260000000,  0.895019580000000,  0.895019580000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.935058740000000,  0.354980420000000,  0.354980420000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.354980420000000,  0.354980420000000,  0.354980420000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.354980420000000,  0.935058740000000,  0.354980420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.895019580000000,  0.895019580000000,  0.314941260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.108399127538782,     0.108399127538782,     0.108399127538782 ] # a*  - [     0.108399127538782,    -0.108399127538782,     0.108399127538782 ] # b*  - [     0.108399127538782,     0.108399127538782,    -0.108399127538782 ] # c*unit_cell:  lattice:  - [     9.225166500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.225166500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.225166500000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    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: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    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: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sc # 9    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 15    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 16    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 17    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 18    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 20    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 22    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 23    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 24    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.645019580000000,  0.645019580000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.604980420000000,  0.895019580000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.395019580000000,  0.895019580000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.395019580000000,  0.104980420000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.854980420000000,  0.645019580000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.854980420000000,  0.854980420000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.645019580000000,  0.854980420000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.604980420000000,  0.104980420000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.645019580000000,  0.145019580000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.604980420000000,  0.395019580000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.395019580000000,  0.395019580000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.395019580000000,  0.604980420000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.854980420000000,  0.145019580000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.854980420000000,  0.354980420000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.645019580000000,  0.354980420000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.604980420000000,  0.604980420000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.145019580000000,  0.645019580000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.104980420000000,  0.895019580000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.895019580000000,  0.895019580000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.895019580000000,  0.104980420000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.354980420000000,  0.645019580000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.354980420000000,  0.854980420000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.145019580000000,  0.854980420000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.104980420000000,  0.104980420000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.145019580000000,  0.145019580000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.104980420000000,  0.395019580000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.895019580000000,  0.395019580000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.895019580000000,  0.604980420000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.354980420000000,  0.145019580000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.354980420000000,  0.354980420000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.145019580000000,  0.354980420000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.104980420000000,  0.604980420000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     9.225166500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.225166500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.225166500000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    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: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    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: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sc # 9    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 14    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 15    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 16    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 17    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 18    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 20    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 22    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 23    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 24    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.645019580000000,  0.645019580000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.604980420000000,  0.895019580000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.395019580000000,  0.895019580000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.395019580000000,  0.104980420000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.854980420000000,  0.645019580000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.854980420000000,  0.854980420000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.645019580000000,  0.854980420000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.604980420000000,  0.104980420000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.645019580000000,  0.145019580000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.604980420000000,  0.395019580000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.395019580000000,  0.395019580000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.395019580000000,  0.604980420000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.854980420000000,  0.145019580000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.854980420000000,  0.354980420000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.645019580000000,  0.354980420000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.604980420000000,  0.604980420000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.145019580000000,  0.645019580000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.104980420000000,  0.895019580000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.895019580000000,  0.895019580000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.895019580000000,  0.104980420000000,  0.104980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.354980420000000,  0.645019580000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.354980420000000,  0.854980420000000,  0.854980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.145019580000000,  0.854980420000000,  0.645019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.104980420000000,  0.104980420000000,  0.895019580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.145019580000000,  0.145019580000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.104980420000000,  0.395019580000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.895019580000000,  0.395019580000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.895019580000000,  0.604980420000000,  0.604980420000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.354980420000000,  0.145019580000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.354980420000000,  0.354980420000000,  0.354980420000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.145019580000000,  0.354980420000000,  0.145019580000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.104980420000000,  0.604980420000000,  0.395019580000000 ]    mass: 15.999400    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1094908800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0019602600000000, -0.0040540700000000, -0.0040540700000000 ]  - [  -0.0015040400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0019602600000000,  0.0040540700000000,  0.0040540700000000 ]  - [   0.0017575500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0019469400000000,  0.0040824100000000, -0.0040824100000000 ]  - [   0.0017575500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0019469400000000, -0.0040824100000000,  0.0040824100000000 ]  - [  -0.0026946800000000, -0.0005341800000000, -0.0068238000000000 ]  - [  -0.0026946800000000,  0.0005341800000000,  0.0068238000000000 ]  - [  -0.0026775000000000, -0.0005165100000000,  0.0068764600000000 ]  - 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