# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d92d3b79-83b5-4ef1-9797-d8e99862537d/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 N2 / Pa-3 (205) / materials id 25](https://mdr.nims.go.jp/datasets/dc60edc4-bfb7-45ea-a843-687466ec7f8d)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.790690740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.790690740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.790690740000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.555403250000000,  0.555403250000000,  0.555403250000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.944596750000000,  0.444596750000000,  0.055403250000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.055403250000000,  0.944596750000000,  0.444596750000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.444596750000000,  0.055403250000000,  0.944596750000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.444596750000000,  0.444596750000000,  0.444596750000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.055403250000000,  0.555403250000000,  0.944596750000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.944596750000000,  0.055403250000000,  0.555403250000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.555403250000000,  0.944596750000000,  0.055403250000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.172690969851379,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.172690969851379,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.172690969851379 ] # c*unit_cell:  lattice:  - [     5.790690740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.790690740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.790690740000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.555403250000000,  0.555403250000000,  0.555403250000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.944596750000000,  0.444596750000000,  0.055403250000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.055403250000000,  0.944596750000000,  0.444596750000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.444596750000000,  0.055403250000000,  0.944596750000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.444596750000000,  0.444596750000000,  0.444596750000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.055403250000000,  0.555403250000000,  0.944596750000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.944596750000000,  0.055403250000000,  0.555403250000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.555403250000000,  0.944596750000000,  0.055403250000000 ]    mass: 14.006700    reduced_to: 8supercell:  lattice:  - [    11.581381479999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.581381479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.581381479999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.277701625000000,  0.277701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.777701625000000,  0.277701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.277701625000000,  0.777701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.777701625000000,  0.777701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.277701625000000,  0.277701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.777701625000000,  0.277701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.277701625000000,  0.777701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.777701625000000,  0.777701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.472298375000000,  0.222298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.972298375000000,  0.222298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.472298375000000,  0.722298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 12    coordinates: [  0.972298375000000,  0.722298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 13    coordinates: [  0.472298375000000,  0.222298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 14    coordinates: [  0.972298375000000,  0.222298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 15    coordinates: [  0.472298375000000,  0.722298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 16    coordinates: [  0.972298375000000,  0.722298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 17    coordinates: [  0.027701625000000,  0.472298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.527701625000000,  0.472298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.027701625000000,  0.972298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.527701625000000,  0.972298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 21    coordinates: [  0.027701625000000,  0.472298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 22    coordinates: [  0.527701625000000,  0.472298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 23    coordinates: [  0.027701625000000,  0.972298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 24    coordinates: [  0.527701625000000,  0.972298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 25    coordinates: [  0.222298375000000,  0.027701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.722298375000000,  0.027701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.222298375000000,  0.527701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.722298375000000,  0.527701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.222298375000000,  0.027701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.722298375000000,  0.027701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.222298375000000,  0.527701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.722298375000000,  0.527701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.222298375000000,  0.222298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.722298375000000,  0.222298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.222298375000000,  0.722298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 36    coordinates: [  0.722298375000000,  0.722298375000000,  0.222298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 37    coordinates: [  0.222298375000000,  0.222298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 38    coordinates: [  0.722298375000000,  0.222298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 39    coordinates: [  0.222298375000000,  0.722298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 40    coordinates: [  0.722298375000000,  0.722298375000000,  0.722298375000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 41    coordinates: [  0.027701625000000,  0.277701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.527701625000000,  0.277701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.027701625000000,  0.777701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 44    coordinates: [  0.527701625000000,  0.777701625000000,  0.472298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 45    coordinates: [  0.027701625000000,  0.277701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 46    coordinates: [  0.527701625000000,  0.277701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 47    coordinates: [  0.027701625000000,  0.777701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 48    coordinates: [  0.527701625000000,  0.777701625000000,  0.972298375000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 49    coordinates: [  0.472298375000000,  0.027701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.972298375000000,  0.027701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.472298375000000,  0.527701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.972298375000000,  0.527701625000000,  0.277701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.472298375000000,  0.027701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 54    coordinates: [  0.972298375000000,  0.027701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 55    coordinates: [  0.472298375000000,  0.527701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 56    coordinates: [  0.972298375000000,  0.527701625000000,  0.777701625000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 57    coordinates: [  0.277701625000000,  0.472298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.777701625000000,  0.472298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.277701625000000,  0.972298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 60    coordinates: [  0.777701625000000,  0.972298375000000,  0.027701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 61    coordinates: [  0.277701625000000,  0.472298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 62    coordinates: [  0.777701625000000,  0.472298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 63    coordinates: [  0.277701625000000,  0.972298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 64    coordinates: [  0.777701625000000,  0.972298375000000,  0.527701625000000 ]    mass: 14.006700    reduced_to: 57born_effective_charge:- # 1 (N)  - [  0.000000000000000, -0.005529040000000, -0.003533440000000 ]  - [ -0.003533430000000,  0.000000000000000, -0.005529040000000 ]  - [ -0.005529040000000, -0.003533440000000,  0.000000000000000 ]- # 2 (N)  - [  0.000000000000000, -0.005529040000000,  0.003533440000000 ]  - [ -0.003533430000000,  0.000000000000000,  0.005529040000000 ]  - [  0.005529040000000,  0.003533440000000,  0.000000000000000 ]- # 3 (N)  - [  0.000000000000000,  0.005529040000000,  0.003533440000000 ]  - [  0.003533430000000,  0.000000000000000, -0.005529040000000 ]  - [  0.005529040000000, -0.003533440000000,  0.000000000000000 ]- # 4 (N)  - [  0.000000000000000,  0.005529040000000, -0.003533440000000 ]  - [  0.003533430000000,  0.000000000000000,  0.005529040000000 ]  - [ -0.005529040000000,  0.003533440000000,  0.000000000000000 ]- # 5 (N)  - [  0.000000000000000, -0.005529040000000, -0.003533440000000 ]  - [ -0.003533430000000,  0.000000000000000, -0.005529040000000 ]  - [ -0.005529040000000, -0.003533440000000,  0.000000000000000 ]- # 6 (N)  - [  0.000000000000000, -0.005529040000000,  0.003533440000000 ]  - [ -0.003533430000000,  0.000000000000000,  0.005529040000000 ]  - [  0.005529040000000,  0.003533440000000,  0.000000000000000 ]- # 7 (N)  - [  0.000000000000000,  0.005529040000000,  0.003533440000000 ]  - [  0.003533430000000,  0.000000000000000, -0.005529040000000 ]  - [  0.005529040000000, -0.003533440000000,  0.000000000000000 ]- # 8 (N)  - [  0.000000000000000,  0.005529040000000, -0.003533440000000 ]  - [  0.003533430000000,  0.000000000000000,  0.005529040000000 ]  - [ -0.005529040000000,  0.003533440000000,  0.000000000000000 ]dielectric_constant:  - [  1.556673650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.556673650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.556673650000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.5066254600000000, -0.4979905500000000, -0.4979927700000000 ]  - [   0.0017853100000000,  0.0018191300000000,  0.0018204500000000 ]  - [   0.0018261300000000,  0.0018213100000000,  0.0018251300000000 ]  - [   0.0017992700000000,  0.0017936800000000,  0.0017961700000000 ]  - [   0.0018251300000000,  0.0018247000000000,  0.0018197900000000 ]  - [   0.0017999000000000,  0.0017975200000000,  0.0017934100000000 ]  - [   0.0017744100000000,  0.0017979800000000,  0.0017990500000000 ]  - [   0.0018035800000000,  0.0018006400000000,  0.0018000600000000 ]  - [  -0.0017192900000000, -0.0019550400000000,  0.0016177400000000 ]  - [  -0.0018279100000000, -0.0018260700000000,  0.0018351600000000 ]  - [  -0.0018054200000000, -0.0018033300000000,  0.0018123400000000 ]  - [  -0.0018079900000000, -0.0018010000000000,  0.0017915200000000 ]  - [  -0.0017193100000000, -0.0018166800000000,  0.0018712700000000 ]  - [  -0.0018238900000000, -0.0018706900000000,  0.0017395600000000 ]  - [  -0.0018033700000000, -0.0018006200000000,  0.0017872500000000 ]  - [  -0.0018093000000000, -0.0018012200000000,  0.0018113600000000 ]  - [   0.0018873200000000, -0.0018704200000000, -0.0019407600000000 ]  - [   0.0018935800000000, -0.0016178000000000, -0.0017923100000000 ]  - [   0.0018557700000000, -0.0017406600000000, -0.0018067900000000 ]  - [   0.0018574200000000, -0.0018322500000000, -0.0019273800000000 ]  - [   0.0018087600000000, -0.0017879200000000, -0.0017978700000000 ]  - [   0.0018110800000000, -0.0018113800000000, -0.0018043500000000 ]  - [   0.0018006300000000, -0.0018110800000000, -0.0018068400000000 ]  - [   0.0018046600000000, -0.0017935600000000, -0.0017987400000000 ]  - [  -0.0019349500000000,  0.0017917100000000, -0.0018178600000000 ]  - [  -0.0017981600000000,  0.0018012600000000, -0.0017985000000000 ]  - [  -0.0019301900000000,  0.0019380000000000, -0.0019491000000000 ]  - [  -0.0018008700000000,  0.0017977500000000, -0.0018014000000000 ]  - [  -0.0018909600000000,  0.0019271500000000, -0.0018705300000000 ]  - [  -0.0018050400000000,  0.0017979300000000, -0.0018020900000000 ]  - [  -0.0018940300000000,  0.0018091200000000, -0.0018258600000000 ]  - [  -0.0018028400000000,  0.0018056200000000, -0.0018000100000000 ]  - [   0.5057622300000000,  0.4980221000000000,  0.4980235100000000 ]  - [  -0.0017869200000000, -0.0018175500000000, -0.0018181200000000 ]  - [  -0.0018234800000000, -0.0018193200000000, -0.0018245800000000 ]  - [  -0.0017980300000000, -0.0017930600000000, -0.0017954700000000 ]  - [  -0.0018229800000000, -0.0018245800000000, -0.0018183500000000 ]  - [  -0.0017990700000000, -0.0017982900000000, -0.0017941100000000 ]  - [  -0.0017730000000000, -0.0017980300000000, -0.0017992000000000 ]  - [  -0.0018031200000000, -0.0017996900000000, -0.0017998000000000 ]  - [   0.0019429000000000,  0.0019052000000000, -0.0018037500000000 ]  - [   0.0019525800000000,  0.0017780500000000, -0.0016582100000000 ]  - [   0.0018034900000000,  0.0018021300000000, -0.0018133300000000 ]  - [   0.0018048000000000,  0.0017992000000000, -0.0017889600000000 ]  - [   0.0018288200000000,  0.0018453000000000, -0.0018209200000000 ]  - [   0.0018305200000000,  0.0018990500000000, -0.0017773200000000 ]  - [   0.0018066900000000,  0.0018023400000000, -0.0017907500000000 ]  - [   0.0018106600000000,  0.0018025300000000, -0.0018100700000000 ]  - [  -0.0016879500000000,  0.0016578300000000,  0.0019793500000000 ]  - [  -0.0018557300000000,  0.0017753700000000,  0.0018356500000000 ]  - [  -0.0016924000000000,  0.0018100000000000,  0.0017411900000000 ]  - [  -0.0018560300000000,  0.0018200100000000,  0.0019147500000000 ]  - [  -0.0018055300000000,  0.0017909100000000,  0.0017980500000000 ]  - [  -0.0018050300000000,  0.0018087100000000,  0.0018026400000000 ]  - [  -0.0018050000000000,  0.0018142100000000,  0.0018084700000000 ]  - [  -0.0018056400000000,  0.0017921900000000,  0.0017973300000000 ]  - [   0.0019135500000000, -0.0017394400000000,  0.0017790000000000 ]  - [   0.0018005500000000, -0.0018066400000000,  0.0017984100000000 ]  - [   0.0019043300000000, -0.0019122800000000,  0.0018948500000000 ]  - [   0.0018045300000000, -0.0017974800000000,  0.0018025200000000 ]  - [   0.0019092200000000, -0.0019764700000000,  0.0019032000000000 ]  - [   0.0018019500000000, -0.0017975100000000,  0.0018018100000000 ]  - [   0.0019081700000000, -0.0018373500000000,  0.0018450200000000 ]  - [   0.0018009500000000, -0.0018006800000000,  0.0018001200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.5170714700000000,  0.5243584600000000,  0.5243560200000000 ]  - [   0.0018247000000000,  0.0017902200000000,  0.0017886800000000 ]  - [   0.0017823500000000,  0.0017861600000000,  0.0017839500000000 ]  - [   0.0018070100000000,  0.0018129700000000,  0.0018096300000000 ]  - 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