# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbd7e3a9-5b05-4a38-962d-c4ffbabec873/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 SrLa4TiAl4O15 / Pmma (51) / materials id 39226](https://mdr.nims.go.jp/datasets/3a038ef7-cdbb-4fe1-94ef-df039b8ea064)

## 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: "Pmma"  number: 51  Hall_symbol: "-P 2a 2a"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.360004200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.804657590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.858034140000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.250000000000000,  0.500000000000000,  0.153862490000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.252934080000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.351631970000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.450572730000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.549427270000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.648368030000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.747065920000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.846137510000000 ]    mass: 26.981539  - symbol: La # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.154708030000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.250000000000000,  0.000000000000000,  0.252495630000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.351771260000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.250000000000000,  0.000000000000000,  0.450508350000000 ]    mass: 138.905470  - symbol: La # 13    coordinates: [  0.750000000000000,  0.000000000000000,  0.549491650000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.250000000000000,  0.000000000000000,  0.648228740000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.750000000000000,  0.000000000000000,  0.747504370000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.250000000000000,  0.000000000000000,  0.845291970000000 ]    mass: 138.905470  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.945816800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.054183200000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.000000000000000,  0.155532790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.252695590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.351855040000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.450523770000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.000000000000000,  0.549476230000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.500694670000000,  0.500000000000000,  0.104537520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.998387070000000,  0.500000000000000,  0.203163290000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.499871350000000,  0.500000000000000,  0.302162250000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.999843660000000,  0.500000000000000,  0.401087180000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.000156340000000,  0.500000000000000,  0.598912820000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500128650000000,  0.500000000000000,  0.697837750000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.999305330000000,  0.500000000000000,  0.104537520000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.001612930000000,  0.500000000000000,  0.796836710000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.499305330000000,  0.500000000000000,  0.895462480000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000128650000000,  0.500000000000000,  0.302162250000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.501612930000000,  0.500000000000000,  0.203163290000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.500156340000000,  0.500000000000000,  0.401087180000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.499843660000000,  0.500000000000000,  0.598912820000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.498387070000000,  0.500000000000000,  0.796836710000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.999871350000000,  0.500000000000000,  0.697837750000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.000694670000000,  0.500000000000000,  0.895462480000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.000000000000000,  0.648144960000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.747304410000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.844467210000000 ]    mass: 15.999400  - symbol: Sr # 47    coordinates: [  0.750000000000000,  0.000000000000000,  0.946748730000000 ]    mass: 87.620000  - symbol: Sr # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.053251270000000 ]    mass: 87.620000  - symbol: Ti # 49    coordinates: [  0.250000000000000,  0.500000000000000,  0.947689240000000 ]    mass: 47.867000  - symbol: Ti # 50    coordinates: [  0.750000000000000,  0.500000000000000,  0.052310760000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.186567017988531,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.262835741809817,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.037232806942884 ] # c*unit_cell:  lattice:  - [     5.360004200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.804657590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.858034140000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.250000000000000,  0.500000000000000,  0.153862490000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.252934080000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.351631970000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.450572730000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.549427270000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.648368030000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.747065920000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.846137510000000 ]    mass: 26.981539    reduced_to: 8  - symbol: La # 9    coordinates: [  0.750000000000000,  0.000000000000000,  0.154708030000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.250000000000000,  0.000000000000000,  0.252495630000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.351771260000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.250000000000000,  0.000000000000000,  0.450508350000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.750000000000000,  0.000000000000000,  0.549491650000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.250000000000000,  0.000000000000000,  0.648228740000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.750000000000000,  0.000000000000000,  0.747504370000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.250000000000000,  0.000000000000000,  0.845291970000000 ]    mass: 138.905470    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.945816800000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.054183200000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.000000000000000,  0.155532790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.252695590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.351855040000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.450523770000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.000000000000000,  0.549476230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500694670000000,  0.500000000000000,  0.104537520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.998387070000000,  0.500000000000000,  0.203163290000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.499871350000000,  0.500000000000000,  0.302162250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.999843660000000,  0.500000000000000,  0.401087180000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000156340000000,  0.500000000000000,  0.598912820000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500128650000000,  0.500000000000000,  0.697837750000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.999305330000000,  0.500000000000000,  0.104537520000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.001612930000000,  0.500000000000000,  0.796836710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.499305330000000,  0.500000000000000,  0.895462480000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000128650000000,  0.500000000000000,  0.302162250000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.501612930000000,  0.500000000000000,  0.203163290000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500156340000000,  0.500000000000000,  0.401087180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.499843660000000,  0.500000000000000,  0.598912820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.498387070000000,  0.500000000000000,  0.796836710000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.999871350000000,  0.500000000000000,  0.697837750000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000694670000000,  0.500000000000000,  0.895462480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.000000000000000,  0.648144960000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.747304410000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.844467210000000 ]    mass: 15.999400    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.750000000000000,  0.000000000000000,  0.946748730000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.053251270000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Ti # 49    coordinates: [  0.250000000000000,  0.500000000000000,  0.947689240000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 50    coordinates: [  0.750000000000000,  0.500000000000000,  0.052310760000000 ]    mass: 47.867000    reduced_to: 50supercell:  lattice:  - [     5.360004200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.609315180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.858034140000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.153862490000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.153862490000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.252934080000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.252934080000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.351631970000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.351631970000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.450572730000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.450572730000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.549427270000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.549427270000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.648368030000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.648368030000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.747065920000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.747065920000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.846137510000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.846137510000000 ]    mass: 26.981539    reduced_to: 15  - symbol: La # 17    coordinates: [  0.750000000000000,  0.000000000000000,  0.154708030000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.750000000000000,  0.500000000000000,  0.154708030000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.250000000000000,  0.000000000000000,  0.252495630000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.250000000000000,  0.500000000000000,  0.252495630000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.750000000000000,  0.000000000000000,  0.351771260000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.351771260000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 23    coordinates: [  0.250000000000000,  0.000000000000000,  0.450508350000000 ]    mass: 138.905470    reduced_to: 23  - symbol: La # 24    coordinates: [  0.250000000000000,  0.500000000000000,  0.450508350000000 ]    mass: 138.905470    reduced_to: 23  - symbol: La # 25    coordinates: [  0.750000000000000,  0.000000000000000,  0.549491650000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.750000000000000,  0.500000000000000,  0.549491650000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.648228740000000 ]    mass: 138.905470    reduced_to: 27  - symbol: La # 28    coordinates: [  0.250000000000000,  0.500000000000000,  0.648228740000000 ]    mass: 138.905470    reduced_to: 27  - symbol: La # 29    coordinates: [  0.750000000000000,  0.000000000000000,  0.747504370000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 30    coordinates: [  0.750000000000000,  0.500000000000000,  0.747504370000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 31    coordinates: [  0.250000000000000,  0.000000000000000,  0.845291970000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 32    coordinates: [  0.250000000000000,  0.500000000000000,  0.845291970000000 ]    mass: 138.905470    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.945816800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.250000000000000,  0.500000000000000,  0.945816800000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.750000000000000,  0.000000000000000,  0.054183200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.054183200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.155532790000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.500000000000000,  0.155532790000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.750000000000000,  0.000000000000000,  0.252695590000000 ]    mass: 15.999400    reduced_to: 39  - 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