# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a52d7a6-288d-4967-bb7e-8b990f6dae19/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 NaGaH8(NF3)2 / Fm-3m (225) / materials id 865095](https://mdr.nims.go.jp/datasets/04750194-2f9a-4e82-89f4-d7239e77b944)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"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,     4.240602065000000,     4.240602065000000 ] # a  - [     4.240602065000000,     0.000000000000000,     4.240602065000000 ] # b  - [     4.240602065000000,     4.240602065000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Ga # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: H  # 3    coordinates: [  0.820389530000000,  0.820389530000000,  0.538831410000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.538831410000000,  0.820389530000000,  0.820389530000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.820389530000000,  0.538831410000000,  0.820389530000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.820389530000000,  0.820389530000000,  0.820389530000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.179610470000000,  0.179610470000000,  0.179610470000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.179610470000000,  0.461168590000000,  0.179610470000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.461168590000000,  0.179610470000000,  0.179610470000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.179610470000000,  0.179610470000000,  0.461168590000000 ]    mass: 1.007940  - symbol: N  # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700  - symbol: F  # 13    coordinates: [  0.775517380000000,  0.224482620000000,  0.224482620000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.224482620000000,  0.775517380000000,  0.224482620000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.224482620000000,  0.224482620000000,  0.775517380000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.775517380000000,  0.775517380000000,  0.224482620000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.775517380000000,  0.224482620000000,  0.775517380000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.224482620000000,  0.775517380000000,  0.775517380000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.117907785813428,     0.117907785813428,     0.117907785813428 ] # a*  - [     0.117907785813428,    -0.117907785813428,     0.117907785813428 ] # b*  - [     0.117907785813428,     0.117907785813428,    -0.117907785813428 ] # c*unit_cell:  lattice:  - [     8.481204130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.481204130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.481204130000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: H  # 9    coordinates: [  0.179610470000000,  0.179610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.320389530000000,  0.179610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.179610470000000,  0.320389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.320389530000000,  0.320389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.179610470000000,  0.179610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.320389530000000,  0.179610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.179610470000000,  0.320389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.320389530000000,  0.320389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.179610470000000,  0.679610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.320389530000000,  0.679610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.179610470000000,  0.820389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.320389530000000,  0.820389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 21    coordinates: [  0.179610470000000,  0.679610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 22    coordinates: [  0.320389530000000,  0.679610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 23    coordinates: [  0.179610470000000,  0.820389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 24    coordinates: [  0.320389530000000,  0.820389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 25    coordinates: [  0.679610470000000,  0.179610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.820389530000000,  0.179610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 27    coordinates: [  0.679610470000000,  0.320389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.820389530000000,  0.320389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 29    coordinates: [  0.679610470000000,  0.179610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.820389530000000,  0.179610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 31    coordinates: [  0.679610470000000,  0.320389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.820389530000000,  0.320389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 33    coordinates: [  0.679610470000000,  0.679610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.820389530000000,  0.679610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.679610470000000,  0.820389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.820389530000000,  0.820389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.679610470000000,  0.679610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.820389530000000,  0.679610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.679610470000000,  0.820389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.820389530000000,  0.820389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: N  # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 44    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 45    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 42  - symbol: F  # 49    coordinates: [  0.224482620000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.000000000000000,  0.224482620000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.724482620000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.275517380000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.500000000000000,  0.275517380000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.775517380000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.224482620000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.000000000000000,  0.724482620000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.224482620000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 58    coordinates: [  0.500000000000000,  0.500000000000000,  0.775517380000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 59    coordinates: [  0.500000000000000,  0.775517380000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 60    coordinates: [  0.775517380000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 61    coordinates: [  0.724482620000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.224482620000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.224482620000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.775517380000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.275517380000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 66    coordinates: [  0.275517380000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 67    coordinates: [  0.724482620000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.724482620000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.500000000000000,  0.724482620000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 70    coordinates: [  0.000000000000000,  0.500000000000000,  0.275517380000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.775517380000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 72    coordinates: [  0.275517380000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 54supercell:  lattice:  - [     8.481204130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.481204130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.481204130000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Ga # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: H  # 9    coordinates: [  0.179610470000000,  0.179610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.320389530000000,  0.179610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.179610470000000,  0.320389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.320389530000000,  0.320389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.179610470000000,  0.179610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.320389530000000,  0.179610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.179610470000000,  0.320389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.320389530000000,  0.320389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.179610470000000,  0.679610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.320389530000000,  0.679610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.179610470000000,  0.820389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.320389530000000,  0.820389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 21    coordinates: [  0.179610470000000,  0.679610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 22    coordinates: [  0.320389530000000,  0.679610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 23    coordinates: [  0.179610470000000,  0.820389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 24    coordinates: [  0.320389530000000,  0.820389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 25    coordinates: [  0.679610470000000,  0.179610470000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.820389530000000,  0.179610470000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 27    coordinates: [  0.679610470000000,  0.320389530000000,  0.179610470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.820389530000000,  0.320389530000000,  0.320389530000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 29    coordinates: [  0.679610470000000,  0.179610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.820389530000000,  0.179610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 31    coordinates: [  0.679610470000000,  0.320389530000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.820389530000000,  0.320389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 33    coordinates: [  0.679610470000000,  0.679610470000000,  0.820389530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.820389530000000,  0.679610470000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.679610470000000,  0.820389530000000,  0.679610470000000 ]    mass: 1.007940    reduced_to: 11  - 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