# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/798c5750-ce31-49e1-98cb-306dfd5174ec/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 Ta3N5 / Cmcm (63) / materials id 27488](https://mdr.nims.go.jp/datasets/37969cdb-2c9c-416f-b1a4-ab0a0a496ca9)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.940335035000000,    -5.114165835000000,     0.000000000000000 ] # a  - [     1.940335035000000,     5.114165835000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.248221140000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.198834750000000,  0.801165250000000,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.866338480000000,  0.133661520000000,  0.440714410000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.133661520000000,  0.866338480000000,  0.559285590000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.133661520000000,  0.866338480000000,  0.940714410000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.801165250000000,  0.198834750000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.866338480000000,  0.133661520000000,  0.059285590000000 ]    mass: 180.947880  - symbol: N  # 7    coordinates: [  0.047071300000000,  0.952928700000000,  0.380000460000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.691379640000000,  0.308620360000000,  0.573288830000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.308620360000000,  0.691379640000000,  0.426711170000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.691379640000000,  0.308620360000000,  0.926711170000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.235545250000000,  0.764454750000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.308620360000000,  0.691379640000000,  0.073288830000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.047071300000000,  0.952928700000000,  0.119999540000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.952928700000000,  0.047071300000000,  0.880000460000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.764454750000000,  0.235545250000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.952928700000000,  0.047071300000000,  0.619999540000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.257687456537628,    -0.097767654810513,     0.000000000000000 ] # a*  - [     0.257687456537628,     0.097767654810513,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097577909994241 ] # c*unit_cell:  lattice:  - [     3.880670070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.228331669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.248221140000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.500000000000000,  0.301165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.000000000000000,  0.133661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.500000000000000,  0.366338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.500000000000000,  0.366338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.198834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.133661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.000000000000000,  0.801165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.633661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.866338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 10    coordinates: [  0.000000000000000,  0.866338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.698834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.633661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.500000000000000,  0.452928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.000000000000000,  0.308620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.500000000000000,  0.191379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.308620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.264454750000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.500000000000000,  0.191379640000000,  0.073288830000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.500000000000000,  0.452928700000000,  0.119999540000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.000000000000000,  0.047071300000000,  0.880000460000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.000000000000000,  0.235545250000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.047071300000000,  0.619999540000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.952928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.808620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.691379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.808620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 27    coordinates: [  0.000000000000000,  0.764454750000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 28    coordinates: [  0.000000000000000,  0.691379640000000,  0.073288830000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 29    coordinates: [  0.000000000000000,  0.952928700000000,  0.119999540000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 30    coordinates: [  0.500000000000000,  0.547071300000000,  0.880000460000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 31    coordinates: [  0.500000000000000,  0.735545250000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.547071300000000,  0.619999540000000 ]    mass: 14.006700    reduced_to: 22supercell:  lattice:  - [    11.642010209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.228331669999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.248221140000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.166666666666667,  0.301165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.500000000000000,  0.301165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 3    coordinates: [  0.833333333333333,  0.301165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.133661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.333333333333333,  0.133661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 6    coordinates: [  0.666666666666667,  0.133661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 7    coordinates: [  0.166666666666667,  0.366338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.366338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.833333333333333,  0.366338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 10    coordinates: [  0.166666666666667,  0.366338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.366338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 12    coordinates: [  0.833333333333333,  0.366338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.198834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.333333333333333,  0.198834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 15    coordinates: [  0.666666666666667,  0.198834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.000000000000000,  0.133661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.333333333333333,  0.133661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 18    coordinates: [  0.666666666666667,  0.133661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 19    coordinates: [  0.000000000000000,  0.801165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 20    coordinates: [  0.333333333333333,  0.801165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 21    coordinates: [  0.666666666666667,  0.801165250000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 22    coordinates: [  0.166666666666667,  0.633661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 23    coordinates: [  0.500000000000000,  0.633661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 24    coordinates: [  0.833333333333333,  0.633661520000000,  0.440714410000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 25    coordinates: [  0.000000000000000,  0.866338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 26    coordinates: [  0.333333333333333,  0.866338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 27    coordinates: [  0.666666666666667,  0.866338480000000,  0.559285590000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 28    coordinates: [  0.000000000000000,  0.866338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 29    coordinates: [  0.333333333333333,  0.866338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 30    coordinates: [  0.666666666666667,  0.866338480000000,  0.940714410000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 31    coordinates: [  0.166666666666667,  0.698834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 32    coordinates: [  0.500000000000000,  0.698834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 33    coordinates: [  0.833333333333333,  0.698834750000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 34    coordinates: [  0.166666666666667,  0.633661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 35    coordinates: [  0.500000000000000,  0.633661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 36    coordinates: [  0.833333333333333,  0.633661520000000,  0.059285590000000 ]    mass: 180.947880    reduced_to: 16  - symbol: N  # 37    coordinates: [  0.166666666666667,  0.452928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.500000000000000,  0.452928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.833333333333333,  0.452928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.000000000000000,  0.308620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.333333333333333,  0.308620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 42    coordinates: [  0.666666666666667,  0.308620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 43    coordinates: [  0.166666666666667,  0.191379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.500000000000000,  0.191379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.833333333333333,  0.191379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 46    coordinates: [  0.000000000000000,  0.308620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.333333333333333,  0.308620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 48    coordinates: [  0.666666666666667,  0.308620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 49    coordinates: [  0.166666666666667,  0.264454750000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.500000000000000,  0.264454750000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.833333333333333,  0.264454750000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.166666666666667,  0.191379640000000,  0.073288830000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 53    coordinates: [  0.500000000000000,  0.191379640000000,  0.073288830000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 54    coordinates: [  0.833333333333333,  0.191379640000000,  0.073288830000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 55    coordinates: [  0.166666666666667,  0.452928700000000,  0.119999540000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.500000000000000,  0.452928700000000,  0.119999540000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.833333333333333,  0.452928700000000,  0.119999540000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 58    coordinates: [  0.000000000000000,  0.047071300000000,  0.880000460000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 59    coordinates: [  0.333333333333333,  0.047071300000000,  0.880000460000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 60    coordinates: [  0.666666666666667,  0.047071300000000,  0.880000460000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 61    coordinates: [  0.000000000000000,  0.235545250000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.333333333333333,  0.235545250000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.666666666666667,  0.235545250000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 64    coordinates: [  0.000000000000000,  0.047071300000000,  0.619999540000000 ]    mass: 14.006700    reduced_to: 64  - symbol: N  # 65    coordinates: [  0.333333333333333,  0.047071300000000,  0.619999540000000 ]    mass: 14.006700    reduced_to: 64  - symbol: N  # 66    coordinates: [  0.666666666666667,  0.047071300000000,  0.619999540000000 ]    mass: 14.006700    reduced_to: 64  - symbol: N  # 67    coordinates: [  0.000000000000000,  0.952928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 68    coordinates: [  0.333333333333333,  0.952928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 69    coordinates: [  0.666666666666667,  0.952928700000000,  0.380000460000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 70    coordinates: [  0.166666666666667,  0.808620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 71    coordinates: [  0.500000000000000,  0.808620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 72    coordinates: [  0.833333333333333,  0.808620360000000,  0.573288830000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 73    coordinates: [  0.000000000000000,  0.691379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 74    coordinates: [  0.333333333333333,  0.691379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 75    coordinates: [  0.666666666666667,  0.691379640000000,  0.426711170000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 76    coordinates: [  0.166666666666667,  0.808620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 77    coordinates: [  0.500000000000000,  0.808620360000000,  0.926711170000000 ]    mass: 14.006700    reduced_to: 46  - 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