# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccfb3ddd-a408-4cc8-be05-f7299b0cfdc6/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 CaN6 / Fddd (70) / materials id 676](https://mdr.nims.go.jp/datasets/40275a79-d778-4a7a-a084-0bce92a24c37)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.493751540000000,     5.579870530000000 ] # a  - [     2.951516670000000,     0.000000000000000,     5.579870530000000 ] # b  - [     2.951516670000000,     5.493751540000000,     0.000000000000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.403799420000000,  0.848244240000000,  0.958916100000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.789040240000000,  0.958916100000000,  0.848244240000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.875863550000000,  0.875863550000000,  0.624136450000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.624136450000000,  0.624136450000000,  0.875863550000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.374136450000000,  0.374136450000000,  0.625863550000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.625863550000000,  0.625863550000000,  0.374136450000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.401755760000000,  0.846200580000000,  0.460959760000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.291083900000000,  0.460959760000000,  0.846200580000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.460959760000000,  0.291083900000000,  0.401755760000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.846200580000000,  0.401755760000000,  0.291083900000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.848244240000000,  0.403799420000000,  0.789040240000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.958916100000000,  0.789040240000000,  0.403799420000000 ]    mass: 14.006700  - symbol: Ca # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [    -0.169404430299220,     0.091012488708217,     0.089607813893130 ] # a*  - [     0.169404430299220,    -0.091012488708217,     0.089607813893130 ] # b*  - [     0.169404430299220,     0.091012488708217,    -0.089607813893130 ] # c*unit_cell:  lattice:  - [     5.903033340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.987503080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.159741060000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.903580170000000,  0.681357760000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.903580170000000,  0.818642240000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.375863550000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.624136450000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.874136450000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.625863550000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.653580170000000,  0.431357760000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.653580170000000,  0.568642240000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.346419830000000,  0.431357760000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.346419830000000,  0.568642240000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.596419830000000,  0.818642240000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.596419830000000,  0.681357760000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.903580170000000,  0.181357760000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.903580170000000,  0.318642240000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.875863550000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.124136450000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.374136450000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.125863550000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.653580170000000,  0.931357760000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.653580170000000,  0.068642240000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.346419830000000,  0.931357760000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.346419830000000,  0.068642240000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.596419830000000,  0.318642240000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.596419830000000,  0.181357760000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 25    coordinates: [  0.403580170000000,  0.681357760000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.403580170000000,  0.818642240000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 27    coordinates: [  0.750000000000000,  0.750000000000000,  0.875863550000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.124136450000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.374136450000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.125863550000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 31    coordinates: [  0.153580170000000,  0.431357760000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 32    coordinates: [  0.153580170000000,  0.568642240000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 33    coordinates: [  0.846419830000000,  0.431357760000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 34    coordinates: [  0.846419830000000,  0.568642240000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 35    coordinates: [  0.096419830000000,  0.818642240000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 36    coordinates: [  0.096419830000000,  0.681357760000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 37    coordinates: [  0.403580170000000,  0.181357760000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 38    coordinates: [  0.403580170000000,  0.318642240000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.375863550000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.624136450000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.874136450000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.625863550000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 43    coordinates: [  0.153580170000000,  0.931357760000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 44    coordinates: [  0.153580170000000,  0.068642240000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 45    coordinates: [  0.846419830000000,  0.931357760000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 46    coordinates: [  0.846419830000000,  0.068642240000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 47    coordinates: [  0.096419830000000,  0.318642240000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 48    coordinates: [  0.096419830000000,  0.181357760000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 12  - symbol: Ca # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Ca # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 52    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Ca # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Ca # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 50supercell:  lattice:  - [    11.806066680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.987503080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.159741060000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.451790085000000,  0.681357760000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.951790085000000,  0.681357760000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.451790085000000,  0.818642240000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.951790085000000,  0.818642240000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.375863550000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.375863550000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.375000000000000,  0.750000000000000,  0.624136450000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.875000000000000,  0.750000000000000,  0.624136450000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.874136450000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.874136450000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.625863550000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.625863550000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 13    coordinates: [  0.326790085000000,  0.431357760000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.826790085000000,  0.431357760000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.326790085000000,  0.568642240000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.826790085000000,  0.568642240000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 17    coordinates: [  0.173209915000000,  0.431357760000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.673209915000000,  0.431357760000000,  0.376021830000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.173209915000000,  0.568642240000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.673209915000000,  0.568642240000000,  0.623978170000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.298209915000000,  0.818642240000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.798209915000000,  0.818642240000000,  0.626021830000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 23    coordinates: [  0.298209915000000,  0.681357760000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.798209915000000,  0.681357760000000,  0.873978170000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.451790085000000,  0.181357760000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.951790085000000,  0.181357760000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.451790085000000,  0.318642240000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 28    coordinates: [  0.951790085000000,  0.318642240000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.250000000000000,  0.875863550000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 30    coordinates: [  0.625000000000000,  0.250000000000000,  0.875863550000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 31    coordinates: [  0.375000000000000,  0.250000000000000,  0.124136450000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 32    coordinates: [  0.875000000000000,  0.250000000000000,  0.124136450000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.374136450000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.374136450000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 35    coordinates: [  0.250000000000000,  0.000000000000000,  0.125863550000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.125863550000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 37    coordinates: [  0.326790085000000,  0.931357760000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 38    coordinates: [  0.826790085000000,  0.931357760000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 39    coordinates: [  0.326790085000000,  0.068642240000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 40    coordinates: [  0.826790085000000,  0.068642240000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 41    coordinates: [  0.173209915000000,  0.931357760000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 42    coordinates: [  0.673209915000000,  0.931357760000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 43    coordinates: [  0.173209915000000,  0.068642240000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 44    coordinates: [  0.673209915000000,  0.068642240000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 45    coordinates: [  0.298209915000000,  0.318642240000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 46    coordinates: [  0.798209915000000,  0.318642240000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 47    coordinates: [  0.298209915000000,  0.181357760000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 48    coordinates: [  0.798209915000000,  0.181357760000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 49    coordinates: [  0.201790085000000,  0.681357760000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 50    coordinates: [  0.701790085000000,  0.681357760000000,  0.126021830000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 51    coordinates: [  0.201790085000000,  0.818642240000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 52    coordinates: [  0.701790085000000,  0.818642240000000,  0.373978170000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 53    coordinates: [  0.375000000000000,  0.750000000000000,  0.875863550000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 54    coordinates: [  0.875000000000000,  0.750000000000000,  0.875863550000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 55    coordinates: [  0.125000000000000,  0.750000000000000,  0.124136450000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 56    coordinates: [  0.625000000000000,  0.750000000000000,  0.124136450000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 57    coordinates: [  0.250000000000000,  0.500000000000000,  0.374136450000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 58    coordinates: [  0.750000000000000,  0.500000000000000,  0.374136450000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.125863550000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.125863550000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 61    coordinates: [  0.076790085000000,  0.431357760000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 62    coordinates: [  0.576790085000000,  0.431357760000000,  0.123978170000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 63    coordinates: [  0.076790085000000,  0.568642240000000,  0.876021830000000 ]    mass: 14.006700    reduced_to: 15  - 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