# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af5abe9b-e6e4-44c4-b2c5-79eb5f9c108a/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 Na2MgAlF7 / Imma (74) / materials id 6319](https://mdr.nims.go.jp/datasets/e6f4a836-1b21-4929-b21e-dc25381d527c)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.012518835000000,     3.531875160000000,     3.668014285000000 ] # a  - [     5.012518835000000,    -3.531875160000000,     3.668014285000000 ] # b  - [     5.012518835000000,     3.531875160000000,    -3.668014285000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.245296510000000,  0.543873790000000,  0.426650800000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.382777010000000,  0.456126210000000,  0.201422720000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.617222990000000,  0.818645710000000,  0.073349200000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.754703490000000,  0.181354290000000,  0.298577280000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.754703490000000,  0.456126210000000,  0.573349200000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.617222990000000,  0.543873790000000,  0.798577280000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.382777010000000,  0.181354290000000,  0.926650800000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.245296510000000,  0.818645710000000,  0.701422720000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.135725280000000,  0.385725280000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.864274720000000,  0.614274720000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.721394530000000,  0.134927480000000,  0.913532950000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.278605470000000,  0.865072520000000,  0.086467050000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.721394530000000,  0.807861580000000,  0.586467050000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.278605470000000,  0.192138420000000,  0.413532950000000 ]    mass: 18.998403  - symbol: Na # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Mg # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Al # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.141567857681584,     0.136313536739675 ] # a*  - [     0.099750248619265,     0.000000000000000,     0.136313536739675 ] # b*  - [     0.099750248619265,     0.141567857681584,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.025037670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.063750320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.336028570000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.362614040000000,  0.064036760000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.137385960000000,  0.064036760000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.637385960000000,  0.435963240000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.862614040000000,  0.435963240000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.137385960000000,  0.435963240000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.362614040000000,  0.435963240000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.862614040000000,  0.064036760000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.637385960000000,  0.064036760000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.750000000000000,  0.385725280000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.114274720000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.163532950000000,  0.750000000000000,  0.971394530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.336467050000000,  0.750000000000000,  0.528605470000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.336467050000000,  0.250000000000000,  0.471394530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.163532950000000,  0.250000000000000,  0.028605470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.862614040000000,  0.564036760000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.637385960000000,  0.564036760000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 17    coordinates: [  0.137385960000000,  0.935963240000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 18    coordinates: [  0.362614040000000,  0.935963240000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 19    coordinates: [  0.637385960000000,  0.935963240000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 20    coordinates: [  0.862614040000000,  0.935963240000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 21    coordinates: [  0.362614040000000,  0.564036760000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 22    coordinates: [  0.137385960000000,  0.564036760000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.885725280000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.250000000000000,  0.614274720000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 25    coordinates: [  0.663532950000000,  0.250000000000000,  0.471394530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 26    coordinates: [  0.836467050000000,  0.250000000000000,  0.028605470000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 27    coordinates: [  0.836467050000000,  0.750000000000000,  0.971394530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 28    coordinates: [  0.663532950000000,  0.750000000000000,  0.528605470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: Na # 29    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Mg # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Mg # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 37  - symbol: Mg # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 38  - symbol: Al # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 44    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 42supercell:  lattice:  - [    20.050075339999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.063750320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.336028570000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.181307020000000,  0.064036760000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.681307020000000,  0.064036760000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.068692980000000,  0.064036760000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.568692980000000,  0.064036760000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.318692980000000,  0.435963240000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.818692980000000,  0.435963240000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.431307020000000,  0.435963240000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.931307020000000,  0.435963240000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.068692980000000,  0.435963240000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.568692980000000,  0.435963240000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.181307020000000,  0.435963240000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.681307020000000,  0.435963240000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.431307020000000,  0.064036760000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.931307020000000,  0.064036760000000,  0.318740250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.318692980000000,  0.064036760000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.818692980000000,  0.064036760000000,  0.181259750000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.750000000000000,  0.385725280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.385725280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.114274720000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.114274720000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.081766475000000,  0.750000000000000,  0.971394530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.581766475000000,  0.750000000000000,  0.971394530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.168233525000000,  0.750000000000000,  0.528605470000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.668233525000000,  0.750000000000000,  0.528605470000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.168233525000000,  0.250000000000000,  0.471394530000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.668233525000000,  0.250000000000000,  0.471394530000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.081766475000000,  0.250000000000000,  0.028605470000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.581766475000000,  0.250000000000000,  0.028605470000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.431307020000000,  0.564036760000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 30    coordinates: [  0.931307020000000,  0.564036760000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 31    coordinates: [  0.318692980000000,  0.564036760000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 32    coordinates: [  0.818692980000000,  0.564036760000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 33    coordinates: [  0.068692980000000,  0.935963240000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 34    coordinates: [  0.568692980000000,  0.935963240000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 35    coordinates: [  0.181307020000000,  0.935963240000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 36    coordinates: [  0.681307020000000,  0.935963240000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 37    coordinates: [  0.318692980000000,  0.935963240000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 38    coordinates: [  0.818692980000000,  0.935963240000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 39    coordinates: [  0.431307020000000,  0.935963240000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 40    coordinates: [  0.931307020000000,  0.935963240000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 41    coordinates: [  0.181307020000000,  0.564036760000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 42    coordinates: [  0.681307020000000,  0.564036760000000,  0.818740250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 43    coordinates: [  0.068692980000000,  0.564036760000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 44    coordinates: [  0.568692980000000,  0.564036760000000,  0.681259750000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.885725280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.885725280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 47    coordinates: [  0.000000000000000,  0.250000000000000,  0.614274720000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 48    coordinates: [  0.500000000000000,  0.250000000000000,  0.614274720000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 49    coordinates: [  0.331766475000000,  0.250000000000000,  0.471394530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 50    coordinates: [  0.831766475000000,  0.250000000000000,  0.471394530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 51    coordinates: [  0.418233525000000,  0.250000000000000,  0.028605470000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 52    coordinates: [  0.918233525000000,  0.250000000000000,  0.028605470000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 53    coordinates: [  0.418233525000000,  0.750000000000000,  0.971394530000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 54    coordinates: [  0.918233525000000,  0.750000000000000,  0.971394530000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 55    coordinates: [  0.331766475000000,  0.750000000000000,  0.528605470000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 56    coordinates: [  0.831766475000000,  0.750000000000000,  0.528605470000000 ]    mass: 18.998403    reduced_to: 27  - symbol: Na # 57    coordinates: [  0.375000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.875000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 65    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 66    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 67    coordinates: [  0.375000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 68    coordinates: [  0.875000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 59  - 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symbol: Mg # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 75  - symbol: Mg # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 75  - symbol: Al # 81    coordinates: [  0.125000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 82    coordinates: [  0.625000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 83    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 83  - symbol: Al # 84    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 83  - 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