# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3dba16d5-2cae-4e11-a62a-7a8b5e6f5cc0/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 Na4Al3Ge3IO12 / P-43n (218) / materials id 23651](https://mdr.nims.go.jp/datasets/e7da9ae7-7fb2-4159-9bc9-a2664e63b428)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.195965680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.195965680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.195965680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.645939030000000,  0.934914500000000,  0.646548940000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.645939030000000,  0.065085500000000,  0.353451060000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.934914500000000,  0.646548940000000,  0.645939030000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.065085500000000,  0.646548940000000,  0.354060970000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.646548940000000,  0.645939030000000,  0.934914500000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.353451060000000,  0.354060970000000,  0.934914500000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.854060970000000,  0.853451060000000,  0.434914500000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.854060970000000,  0.146548940000000,  0.565085500000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.145939030000000,  0.853451060000000,  0.565085500000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.146548940000000,  0.565085500000000,  0.854060970000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.565085500000000,  0.145939030000000,  0.853451060000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.565085500000000,  0.854060970000000,  0.146548940000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.853451060000000,  0.434914500000000,  0.854060970000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.434914500000000,  0.854060970000000,  0.853451060000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.853451060000000,  0.565085500000000,  0.145939030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.146548940000000,  0.434914500000000,  0.145939030000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.434914500000000,  0.145939030000000,  0.146548940000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.353451060000000,  0.645939030000000,  0.065085500000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.646548940000000,  0.354060970000000,  0.065085500000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.934914500000000,  0.353451060000000,  0.354060970000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.065085500000000,  0.353451060000000,  0.645939030000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.354060970000000,  0.065085500000000,  0.646548940000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.145939030000000,  0.146548940000000,  0.434914500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.354060970000000,  0.934914500000000,  0.353451060000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.191587040000000,  0.191587040000000,  0.191587040000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.308412960000000,  0.691587040000000,  0.308412960000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.308412960000000,  0.308412960000000,  0.691587040000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.691587040000000,  0.308412960000000,  0.308412960000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.808412960000000,  0.808412960000000,  0.191587040000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.191587040000000,  0.808412960000000,  0.808412960000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.808412960000000,  0.191587040000000,  0.808412960000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.691587040000000,  0.691587040000000,  0.691587040000000 ]    mass: 22.989769  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 37    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 38    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Ge # 39    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 44    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: I  # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.108743337545818,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.108743337545818,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108743337545818 ] # c*unit_cell:  lattice:  - [     9.195965680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.195965680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.195965680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.645939030000000,  0.934914500000000,  0.646548940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.645939030000000,  0.065085500000000,  0.353451060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.934914500000000,  0.646548940000000,  0.645939030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.065085500000000,  0.646548940000000,  0.354060970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.646548940000000,  0.645939030000000,  0.934914500000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.353451060000000,  0.354060970000000,  0.934914500000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.854060970000000,  0.853451060000000,  0.434914500000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.854060970000000,  0.146548940000000,  0.565085500000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.145939030000000,  0.853451060000000,  0.565085500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.146548940000000,  0.565085500000000,  0.854060970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.565085500000000,  0.145939030000000,  0.853451060000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.565085500000000,  0.854060970000000,  0.146548940000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.853451060000000,  0.434914500000000,  0.854060970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.434914500000000,  0.854060970000000,  0.853451060000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.853451060000000,  0.565085500000000,  0.145939030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.146548940000000,  0.434914500000000,  0.145939030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.434914500000000,  0.145939030000000,  0.146548940000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.353451060000000,  0.645939030000000,  0.065085500000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.646548940000000,  0.354060970000000,  0.065085500000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.934914500000000,  0.353451060000000,  0.354060970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.065085500000000,  0.353451060000000,  0.645939030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.354060970000000,  0.065085500000000,  0.646548940000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.145939030000000,  0.146548940000000,  0.434914500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.354060970000000,  0.934914500000000,  0.353451060000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.191587040000000,  0.191587040000000,  0.191587040000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.308412960000000,  0.691587040000000,  0.308412960000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.308412960000000,  0.308412960000000,  0.691587040000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.691587040000000,  0.308412960000000,  0.308412960000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.808412960000000,  0.808412960000000,  0.191587040000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.191587040000000,  0.808412960000000,  0.808412960000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.808412960000000,  0.191587040000000,  0.808412960000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.691587040000000,  0.691587040000000,  0.691587040000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Ge # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 42  - symbol: Ge # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 43  - symbol: Ge # 44    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 46supercell:  lattice:  - [     9.195965680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.195965680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.195965680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.645939030000000,  0.934914500000000,  0.646548940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.645939030000000,  0.065085500000000,  0.353451060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.934914500000000,  0.646548940000000,  0.645939030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.065085500000000,  0.646548940000000,  0.354060970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.646548940000000,  0.645939030000000,  0.934914500000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.353451060000000,  0.354060970000000,  0.934914500000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.854060970000000,  0.853451060000000,  0.434914500000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.854060970000000,  0.146548940000000,  0.565085500000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.145939030000000,  0.853451060000000,  0.565085500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.146548940000000,  0.565085500000000,  0.854060970000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.565085500000000,  0.145939030000000,  0.853451060000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.565085500000000,  0.854060970000000,  0.146548940000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.853451060000000,  0.434914500000000,  0.854060970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.434914500000000,  0.854060970000000,  0.853451060000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.853451060000000,  0.565085500000000,  0.145939030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.146548940000000,  0.434914500000000,  0.145939030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.434914500000000,  0.145939030000000,  0.146548940000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.353451060000000,  0.645939030000000,  0.065085500000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.646548940000000,  0.354060970000000,  0.065085500000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.934914500000000,  0.353451060000000,  0.354060970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.065085500000000,  0.353451060000000,  0.645939030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.354060970000000,  0.065085500000000,  0.646548940000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.145939030000000,  0.146548940000000,  0.434914500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.354060970000000,  0.934914500000000,  0.353451060000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.191587040000000,  0.191587040000000,  0.191587040000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.308412960000000,  0.691587040000000,  0.308412960000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.308412960000000,  0.308412960000000,  0.691587040000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.691587040000000,  0.308412960000000,  0.308412960000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.808412960000000,  0.808412960000000,  0.191587040000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.191587040000000,  0.808412960000000,  0.808412960000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.808412960000000,  0.191587040000000,  0.808412960000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.691587040000000,  0.691587040000000,  0.691587040000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 39  - 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