# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02613ea2-6901-4eab-909e-e0051bb8bac2/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 LiAl5O8 / P4_332 (212) / materials id 530399](https://mdr.nims.go.jp/datasets/f4ea57a5-1bd9-4f7e-8999-3a7d97cd7047)

## 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: "P4_332"  number: 212  Hall_symbol: "P 4acd 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.921557780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.921557780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.921557780000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.997704510000000,  0.997704510000000,  0.997704510000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.002295490000000,  0.497704510000000,  0.502295490000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.118781010000000,  0.625000000000000,  0.131218990000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.125000000000000,  0.368781010000000,  0.881218990000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.131218990000000,  0.118781010000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.247704510000000,  0.747704510000000,  0.752295490000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.252295490000000,  0.252295490000000,  0.252295490000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.368781010000000,  0.881218990000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.375000000000000,  0.631218990000000,  0.381218990000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.381218990000000,  0.375000000000000,  0.631218990000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.497704510000000,  0.502295490000000,  0.002295490000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.502295490000000,  0.002295490000000,  0.497704510000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.618781010000000,  0.875000000000000,  0.868781010000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.625000000000000,  0.131218990000000,  0.118781010000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.631218990000000,  0.381218990000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.747704510000000,  0.752295490000000,  0.247704510000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.752295490000000,  0.247704510000000,  0.747704510000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.868781010000000,  0.618781010000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.875000000000000,  0.868781010000000,  0.618781010000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.881218990000000,  0.125000000000000,  0.368781010000000 ]    mass: 26.981539  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000  - symbol: Li # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000  - symbol: Li # 23    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000  - symbol: Li # 24    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000  - symbol: O  # 25    coordinates: [  0.614519780000000,  0.885480220000000,  0.114519780000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.615208690000000,  0.615054190000000,  0.367774110000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.864519780000000,  0.864519780000000,  0.864519780000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.865208690000000,  0.117774110000000,  0.134945810000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.867774110000000,  0.884791310000000,  0.384945810000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.884945810000000,  0.632225890000000,  0.115208690000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.114519780000000,  0.614519780000000,  0.885480220000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.115054190000000,  0.132225890000000,  0.384791310000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.115208690000000,  0.884945810000000,  0.632225890000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.117774110000000,  0.134945810000000,  0.865208690000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.132225890000000,  0.384791310000000,  0.115054190000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.134945810000000,  0.865208690000000,  0.117774110000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.364519780000000,  0.635480220000000,  0.135480220000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.365054190000000,  0.134791310000000,  0.617774110000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.365208690000000,  0.382225890000000,  0.865054190000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.367774110000000,  0.615208690000000,  0.615054190000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.382225890000000,  0.865054190000000,  0.365208690000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.384791310000000,  0.115054190000000,  0.132225890000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.384945810000000,  0.867774110000000,  0.884791310000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.385480220000000,  0.385480220000000,  0.385480220000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.615054190000000,  0.367774110000000,  0.615208690000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.617774110000000,  0.365054190000000,  0.134791310000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.632225890000000,  0.115208690000000,  0.884945810000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.634791310000000,  0.882225890000000,  0.634945810000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.634945810000000,  0.634791310000000,  0.882225890000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.635480220000000,  0.135480220000000,  0.364519780000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.865054190000000,  0.365208690000000,  0.382225890000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.882225890000000,  0.634945810000000,  0.634791310000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.884791310000000,  0.384945810000000,  0.867774110000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.885480220000000,  0.114519780000000,  0.614519780000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.134791310000000,  0.617774110000000,  0.365054190000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.135480220000000,  0.364519780000000,  0.635480220000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.126237796626915,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.126237796626915,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.126237796626915 ] # c*unit_cell:  lattice:  - [     7.921557780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.921557780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.921557780000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.997704510000000,  0.997704510000000,  0.997704510000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.002295490000000,  0.497704510000000,  0.502295490000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.118781010000000,  0.625000000000000,  0.131218990000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.125000000000000,  0.368781010000000,  0.881218990000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.131218990000000,  0.118781010000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.247704510000000,  0.747704510000000,  0.752295490000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.252295490000000,  0.252295490000000,  0.252295490000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.368781010000000,  0.881218990000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.375000000000000,  0.631218990000000,  0.381218990000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.381218990000000,  0.375000000000000,  0.631218990000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.497704510000000,  0.502295490000000,  0.002295490000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.502295490000000,  0.002295490000000,  0.497704510000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.618781010000000,  0.875000000000000,  0.868781010000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.625000000000000,  0.131218990000000,  0.118781010000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.631218990000000,  0.381218990000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.747704510000000,  0.752295490000000,  0.247704510000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.752295490000000,  0.247704510000000,  0.747704510000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.868781010000000,  0.618781010000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.875000000000000,  0.868781010000000,  0.618781010000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.881218990000000,  0.125000000000000,  0.368781010000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 23    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.614519780000000,  0.885480220000000,  0.114519780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.615208690000000,  0.615054190000000,  0.367774110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.864519780000000,  0.864519780000000,  0.864519780000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.865208690000000,  0.117774110000000,  0.134945810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.867774110000000,  0.884791310000000,  0.384945810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.884945810000000,  0.632225890000000,  0.115208690000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.114519780000000,  0.614519780000000,  0.885480220000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.115054190000000,  0.132225890000000,  0.384791310000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.115208690000000,  0.884945810000000,  0.632225890000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.117774110000000,  0.134945810000000,  0.865208690000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.132225890000000,  0.384791310000000,  0.115054190000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.134945810000000,  0.865208690000000,  0.117774110000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.364519780000000,  0.635480220000000,  0.135480220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.365054190000000,  0.134791310000000,  0.617774110000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.365208690000000,  0.382225890000000,  0.865054190000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.367774110000000,  0.615208690000000,  0.615054190000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.382225890000000,  0.865054190000000,  0.365208690000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.384791310000000,  0.115054190000000,  0.132225890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.384945810000000,  0.867774110000000,  0.884791310000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.385480220000000,  0.385480220000000,  0.385480220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.615054190000000,  0.367774110000000,  0.615208690000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.617774110000000,  0.365054190000000,  0.134791310000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.632225890000000,  0.115208690000000,  0.884945810000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.634791310000000,  0.882225890000000,  0.634945810000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.634945810000000,  0.634791310000000,  0.882225890000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.635480220000000,  0.135480220000000,  0.364519780000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.865054190000000,  0.365208690000000,  0.382225890000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.882225890000000,  0.634945810000000,  0.634791310000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.884791310000000,  0.384945810000000,  0.867774110000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.885480220000000,  0.114519780000000,  0.614519780000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.134791310000000,  0.617774110000000,  0.365054190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.135480220000000,  0.364519780000000,  0.635480220000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [     7.921557780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.921557780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.921557780000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.997704510000000,  0.997704510000000,  0.997704510000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.002295490000000,  0.497704510000000,  0.502295490000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.118781010000000,  0.625000000000000,  0.131218990000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.125000000000000,  0.368781010000000,  0.881218990000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.131218990000000,  0.118781010000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.247704510000000,  0.747704510000000,  0.752295490000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.252295490000000,  0.252295490000000,  0.252295490000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.368781010000000,  0.881218990000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.375000000000000,  0.631218990000000,  0.381218990000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.381218990000000,  0.375000000000000,  0.631218990000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.497704510000000,  0.502295490000000,  0.002295490000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.502295490000000,  0.002295490000000,  0.497704510000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.618781010000000,  0.875000000000000,  0.868781010000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.625000000000000,  0.131218990000000,  0.118781010000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.631218990000000,  0.381218990000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.747704510000000,  0.752295490000000,  0.247704510000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.752295490000000,  0.247704510000000,  0.747704510000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.868781010000000,  0.618781010000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.875000000000000,  0.868781010000000,  0.618781010000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.881218990000000,  0.125000000000000,  0.368781010000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 23    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.614519780000000,  0.885480220000000,  0.114519780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.615208690000000,  0.615054190000000,  0.367774110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.864519780000000,  0.864519780000000,  0.864519780000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.865208690000000,  0.117774110000000,  0.134945810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.867774110000000,  0.884791310000000,  0.384945810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.884945810000000,  0.632225890000000,  0.115208690000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.114519780000000,  0.614519780000000,  0.885480220000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.115054190000000,  0.132225890000000,  0.384791310000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.115208690000000,  0.884945810000000,  0.632225890000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.117774110000000,  0.134945810000000,  0.865208690000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.132225890000000,  0.384791310000000,  0.115054190000000 ]    mass: 15.999400    reduced_to: 35  - 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