# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c83e8db4-80bc-41b9-8f89-73a0afd39563/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 NaP4N7 / C2/c (15) / materials id 29598](https://mdr.nims.go.jp/datasets/fb3d3875-4275-4aa1-85db-2d6043d35767)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.166615850000000,    -4.274036530000000,     0.003240815000000 ] # a  - [     6.166615850000000,     4.274036530000000,     0.003240815000000 ] # b  - [    -1.122354230000000,     0.000000000000000,     5.028500000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.791196000000000,  0.208804000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.208804000000000,  0.791196000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: P  # 3    coordinates: [  0.249399110000000,  0.095430750000000,  0.803157600000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.904569250000000,  0.750600890000000,  0.696842400000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.750600890000000,  0.904569250000000,  0.196842400000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.095430750000000,  0.249399110000000,  0.303157600000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.541521980000000,  0.703858800000000,  0.785720310000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.296141200000000,  0.458478020000000,  0.714279690000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.458478020000000,  0.296141200000000,  0.214279690000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.703858800000000,  0.541521980000000,  0.285720310000000 ]    mass: 30.973762  - symbol: N  # 11    coordinates: [  0.480023450000000,  0.519976550000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.519976550000000,  0.480023450000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.819908870000000,  0.919567750000000,  0.927253550000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.080432250000000,  0.180091130000000,  0.572746450000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.180091130000000,  0.080432250000000,  0.072746450000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.919567750000000,  0.819908870000000,  0.427253550000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.391172190000000,  0.893702050000000,  0.688084990000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.106297950000000,  0.608827810000000,  0.811915010000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.608827810000000,  0.106297950000000,  0.311915010000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.893702050000000,  0.391172190000000,  0.188084990000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.363516180000000,  0.267171400000000,  0.892858290000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.732828600000000,  0.636483820000000,  0.607141710000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.636483820000000,  0.732828600000000,  0.107141710000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.267171400000000,  0.363516180000000,  0.392858290000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.081072239446736,    -0.116985429696362,     0.018095211470342 ] # a*  - [     0.081072239446736,     0.116985429696362,     0.018095211470342 ] # b*  - [    -0.000104500399595,     0.000000000000000,     0.198843136826982 ] # c*unit_cell:  lattice:  - [    12.333231700000001,     0.000000000000000,     0.006481630000000 ] # a  - [     0.000000000000000,     8.548073060000000,     0.000000000000000 ] # b  - [    -1.122354230000000,     0.000000000000000,     5.028500000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.708804000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.291196000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.208804000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.791196000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.172414930000000,  0.923015820000000,  0.803157600000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.827585070000000,  0.923015820000000,  0.696842400000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.827585070000000,  0.076984180000000,  0.196842400000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.172414930000000,  0.076984180000000,  0.303157600000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.622690390000000,  0.081168410000000,  0.785720310000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.377309610000000,  0.081168410000000,  0.714279690000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.377309610000000,  0.918831590000000,  0.214279690000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.622690390000000,  0.918831590000000,  0.285720310000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.672414930000000,  0.423015820000000,  0.803157600000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.327585070000000,  0.423015820000000,  0.696842400000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 15    coordinates: [  0.327585070000000,  0.576984180000000,  0.196842400000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.672414930000000,  0.576984180000000,  0.303157600000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.122690390000000,  0.581168410000000,  0.785720310000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 18    coordinates: [  0.877309610000000,  0.581168410000000,  0.714279690000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 19    coordinates: [  0.877309610000000,  0.418831590000000,  0.214279690000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 20    coordinates: [  0.122690390000000,  0.418831590000000,  0.285720310000000 ]    mass: 30.973762    reduced_to: 12  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.019976550000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.980023450000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.869738310000000,  0.049829440000000,  0.927253550000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.130261690000000,  0.049829440000000,  0.572746450000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 25    coordinates: [  0.130261690000000,  0.950170560000000,  0.072746450000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.869738310000000,  0.950170560000000,  0.427253550000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.642437120000000,  0.251264930000000,  0.688084990000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.357562880000000,  0.251264930000000,  0.811915010000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.357562880000000,  0.748735070000000,  0.311915010000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.642437120000000,  0.748735070000000,  0.188084990000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.315343790000000,  0.951827610000000,  0.892858290000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.684656210000000,  0.951827610000000,  0.607141710000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.684656210000000,  0.048172390000000,  0.107141710000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.315343790000000,  0.048172390000000,  0.392858290000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.000000000000000,  0.519976550000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 36    coordinates: [  0.000000000000000,  0.480023450000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 37    coordinates: [  0.369738310000000,  0.549829440000000,  0.927253550000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 38    coordinates: [  0.630261690000000,  0.549829440000000,  0.572746450000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 39    coordinates: [  0.630261690000000,  0.450170560000000,  0.072746450000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 40    coordinates: [  0.369738310000000,  0.450170560000000,  0.427253550000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 41    coordinates: [  0.142437120000000,  0.751264930000000,  0.688084990000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 42    coordinates: [  0.857562880000000,  0.751264930000000,  0.811915010000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 43    coordinates: [  0.857562880000000,  0.248735070000000,  0.311915010000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 44    coordinates: [  0.142437120000000,  0.248735070000000,  0.188084990000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 45    coordinates: [  0.815343790000000,  0.451827610000000,  0.892858290000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 46    coordinates: [  0.184656210000000,  0.451827610000000,  0.607141710000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 47    coordinates: [  0.184656210000000,  0.548172390000000,  0.107141710000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 48    coordinates: [  0.815343790000000,  0.548172390000000,  0.392858290000000 ]    mass: 14.006700    reduced_to: 34supercell:  lattice:  - [    12.333231700000001,     0.000000000000000,     0.006481630000000 ] # a  - [     0.000000000000000,     8.548073060000000,     0.000000000000000 ] # b  - [    -2.244708460000000,     0.000000000000000,    10.057000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.708804000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.708804000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.291196000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.291196000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.208804000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.208804000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.791196000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.791196000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: P  # 9    coordinates: [  0.172414930000000,  0.923015820000000,  0.401578800000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.172414930000000,  0.923015820000000,  0.901578800000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.827585070000000,  0.923015820000000,  0.348421200000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.827585070000000,  0.923015820000000,  0.848421200000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.827585070000000,  0.076984180000000,  0.098421200000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.827585070000000,  0.076984180000000,  0.598421200000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.172414930000000,  0.076984180000000,  0.151578800000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.172414930000000,  0.076984180000000,  0.651578800000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.622690390000000,  0.081168410000000,  0.392860155000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.622690390000000,  0.081168410000000,  0.892860155000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.377309610000000,  0.081168410000000,  0.357139845000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.377309610000000,  0.081168410000000,  0.857139845000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.377309610000000,  0.918831590000000,  0.107139845000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.377309610000000,  0.918831590000000,  0.607139845000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.622690390000000,  0.918831590000000,  0.142860155000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.622690390000000,  0.918831590000000,  0.642860155000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.672414930000000,  0.423015820000000,  0.401578800000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 26    coordinates: [  0.672414930000000,  0.423015820000000,  0.901578800000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 27    coordinates: [  0.327585070000000,  0.423015820000000,  0.348421200000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 28    coordinates: [  0.327585070000000,  0.423015820000000,  0.848421200000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 29    coordinates: [  0.327585070000000,  0.576984180000000,  0.098421200000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 30    coordinates: [  0.327585070000000,  0.576984180000000,  0.598421200000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 31    coordinates: [  0.672414930000000,  0.576984180000000,  0.151578800000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 32    coordinates: [  0.672414930000000,  0.576984180000000,  0.651578800000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.122690390000000,  0.581168410000000,  0.392860155000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 34    coordinates: [  0.122690390000000,  0.581168410000000,  0.892860155000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 35    coordinates: [  0.877309610000000,  0.581168410000000,  0.357139845000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 36    coordinates: [  0.877309610000000,  0.581168410000000,  0.857139845000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 37    coordinates: [  0.877309610000000,  0.418831590000000,  0.107139845000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 38    coordinates: [  0.877309610000000,  0.418831590000000,  0.607139845000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 39    coordinates: [  0.122690390000000,  0.418831590000000,  0.142860155000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 40    coordinates: [  0.122690390000000,  0.418831590000000,  0.642860155000000 ]    mass: 30.973762    reduced_to: 23  - symbol: N  # 41    coordinates: [  0.500000000000000,  0.019976550000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.500000000000000,  0.019976550000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.500000000000000,  0.980023450000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.500000000000000,  0.980023450000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.869738310000000,  0.049829440000000,  0.463626775000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.869738310000000,  0.049829440000000,  0.963626775000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 47    coordinates: [  0.130261690000000,  0.049829440000000,  0.286373225000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.130261690000000,  0.049829440000000,  0.786373225000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 49    coordinates: [  0.130261690000000,  0.950170560000000,  0.036373225000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.130261690000000,  0.950170560000000,  0.536373225000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.869738310000000,  0.950170560000000,  0.213626775000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.869738310000000,  0.950170560000000,  0.713626775000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 53    coordinates: [  0.642437120000000,  0.251264930000000,  0.344042495000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.642437120000000,  0.251264930000000,  0.844042495000000 ]    mass: 14.006700    reduced_to: 53  - 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