# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2c683a0-ec62-40a3-b7b8-a15784876d85/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 Na5Al3H14 / P4/mnc (128) / materials id 24822](https://mdr.nims.go.jp/datasets/e12a7d4e-1b0f-42eb-90eb-ca7f188e3a11)

## 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/mnc"  number: 128  Hall_symbol: "-P 4 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.550342940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.550342940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.235565460000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.556716350000000,  0.819605620000000,  0.118260730000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.443283650000000,  0.180394380000000,  0.118260730000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.319605620000000,  0.056716350000000,  0.381739270000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.819605620000000,  0.443283650000000,  0.118260730000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.180394380000000,  0.556716350000000,  0.118260730000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.943283650000000,  0.319605620000000,  0.381739270000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.056716350000000,  0.680394380000000,  0.381739270000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.680394380000000,  0.943283650000000,  0.381739270000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.443283650000000,  0.180394380000000,  0.881739270000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.556716350000000,  0.819605620000000,  0.881739270000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.680394380000000,  0.943283650000000,  0.618260730000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.180394380000000,  0.556716350000000,  0.881739270000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.819605620000000,  0.443283650000000,  0.881739270000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.056716350000000,  0.680394380000000,  0.618260730000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.943283650000000,  0.319605620000000,  0.618260730000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.319605620000000,  0.056716350000000,  0.618260730000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.171723830000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.328276170000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.828276170000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.671723830000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.752014340000000,  0.095467310000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.904532690000000,  0.752014340000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.095467310000000,  0.247985660000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.252014340000000,  0.404532690000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.747985660000000,  0.595467310000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.247985660000000,  0.904532690000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.595467310000000,  0.252014340000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.404532690000000,  0.747985660000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.296714090000000,  0.796714090000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.203285910000000,  0.296714090000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 33    coordinates: [  0.796714090000000,  0.703285910000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.703285910000000,  0.203285910000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.296714090000000,  0.796714090000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.203285910000000,  0.296714090000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.796714090000000,  0.703285910000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.703285910000000,  0.203285910000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  reciprocal_lattice: # without 2pi  - [     0.152663762670111,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.152663762670111,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097698559391559 ] # c*unit_cell:  lattice:  - [     6.550342940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.550342940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.235565460000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.556716350000000,  0.819605620000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.443283650000000,  0.180394380000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.319605620000000,  0.056716350000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.819605620000000,  0.443283650000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.180394380000000,  0.556716350000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.943283650000000,  0.319605620000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.056716350000000,  0.680394380000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.680394380000000,  0.943283650000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.443283650000000,  0.180394380000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.556716350000000,  0.819605620000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.680394380000000,  0.943283650000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.180394380000000,  0.556716350000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.819605620000000,  0.443283650000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.056716350000000,  0.680394380000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.943283650000000,  0.319605620000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.319605620000000,  0.056716350000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.171723830000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.328276170000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.828276170000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.671723830000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.752014340000000,  0.095467310000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.904532690000000,  0.752014340000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.095467310000000,  0.247985660000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.252014340000000,  0.404532690000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.747985660000000,  0.595467310000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.247985660000000,  0.904532690000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.595467310000000,  0.252014340000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.404532690000000,  0.747985660000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.296714090000000,  0.796714090000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.203285910000000,  0.296714090000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.796714090000000,  0.703285910000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.703285910000000,  0.203285910000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.296714090000000,  0.796714090000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.203285910000000,  0.296714090000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.796714090000000,  0.703285910000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.703285910000000,  0.203285910000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 44supercell:  lattice:  - [     6.550342940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.550342940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.235565460000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.556716350000000,  0.819605620000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.443283650000000,  0.180394380000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.319605620000000,  0.056716350000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.819605620000000,  0.443283650000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.180394380000000,  0.556716350000000,  0.118260730000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.943283650000000,  0.319605620000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.056716350000000,  0.680394380000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.680394380000000,  0.943283650000000,  0.381739270000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.443283650000000,  0.180394380000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.556716350000000,  0.819605620000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.680394380000000,  0.943283650000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.180394380000000,  0.556716350000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.819605620000000,  0.443283650000000,  0.881739270000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.056716350000000,  0.680394380000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.943283650000000,  0.319605620000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.319605620000000,  0.056716350000000,  0.618260730000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.171723830000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.328276170000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.828276170000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.671723830000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.752014340000000,  0.095467310000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.904532690000000,  0.752014340000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.095467310000000,  0.247985660000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.252014340000000,  0.404532690000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.747985660000000,  0.595467310000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.247985660000000,  0.904532690000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.595467310000000,  0.252014340000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.404532690000000,  0.747985660000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.296714090000000,  0.796714090000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.203285910000000,  0.296714090000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.796714090000000,  0.703285910000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.703285910000000,  0.203285910000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.296714090000000,  0.796714090000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.203285910000000,  0.296714090000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.796714090000000,  0.703285910000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.703285910000000,  0.203285910000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 42  - 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