# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0040c39c-f395-4de8-b507-1c3cd5fb4b7e/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 SrN6 / Fddd (70) / materials id 2131](https://mdr.nims.go.jp/datasets/4fd65b26-c4da-4720-ae20-08899eaac43f)

## 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,     5.752938575000000,     5.851377620000000 ] # a  - [     3.052326500000000,     0.000000000000000,     5.851377620000000 ] # b  - [     3.052326500000000,     5.752938575000000,     0.000000000000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.340188230000000,  0.911924350000000,  0.291392890000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.456494530000000,  0.291392890000000,  0.911924350000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.375122340000000,  0.375122340000000,  0.124877660000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.124877660000000,  0.124877660000000,  0.375122340000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.874877660000000,  0.874877660000000,  0.125122340000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.125122340000000,  0.125122340000000,  0.874877660000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.338075650000000,  0.909811770000000,  0.793505470000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.958607110000000,  0.793505470000000,  0.909811770000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.793505470000000,  0.958607110000000,  0.338075650000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.909811770000000,  0.338075650000000,  0.958607110000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.911924350000000,  0.340188230000000,  0.456494530000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.291392890000000,  0.456494530000000,  0.340188230000000 ]    mass: 14.006700  - symbol: Sr # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.163809474510672,     0.086912104741184,     0.085449962807220 ] # a*  - [     0.163809474510672,    -0.086912104741184,     0.085449962807220 ] # b*  - [     0.163809474510672,     0.086912104741184,    -0.085449962807220 ] # c*unit_cell:  lattice:  - [     6.104653000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.505877150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.702755240000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.601658620000000,  0.315790560000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.101658620000000,  0.184209440000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.375122340000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.624877660000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.874877660000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.625122340000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.851658620000000,  0.565790560000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.351658620000000,  0.434209440000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.648341380000000,  0.565790560000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.148341380000000,  0.434209440000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.898341380000000,  0.184209440000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.398341380000000,  0.315790560000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.601658620000000,  0.815790560000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.101658620000000,  0.684209440000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.875122340000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.124877660000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.374877660000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.125122340000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.851658620000000,  0.065790560000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.351658620000000,  0.934209440000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.648341380000000,  0.065790560000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.148341380000000,  0.934209440000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.898341380000000,  0.684209440000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.398341380000000,  0.815790560000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 25    coordinates: [  0.101658620000000,  0.315790560000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.601658620000000,  0.184209440000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.875122340000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 28    coordinates: [  0.250000000000000,  0.250000000000000,  0.124877660000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.374877660000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.125122340000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 31    coordinates: [  0.351658620000000,  0.565790560000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 32    coordinates: [  0.851658620000000,  0.434209440000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 33    coordinates: [  0.148341380000000,  0.565790560000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 34    coordinates: [  0.648341380000000,  0.434209440000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 35    coordinates: [  0.398341380000000,  0.184209440000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 36    coordinates: [  0.898341380000000,  0.315790560000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 37    coordinates: [  0.101658620000000,  0.815790560000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 38    coordinates: [  0.601658620000000,  0.684209440000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.375122340000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.624877660000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.874877660000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.625122340000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 43    coordinates: [  0.351658620000000,  0.065790560000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 44    coordinates: [  0.851658620000000,  0.934209440000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 45    coordinates: [  0.148341380000000,  0.065790560000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 46    coordinates: [  0.648341380000000,  0.934209440000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 47    coordinates: [  0.398341380000000,  0.684209440000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 48    coordinates: [  0.898341380000000,  0.815790560000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 12  - symbol: Sr # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 50supercell:  lattice:  - [    12.209306000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.505877150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.702755240000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.300829310000000,  0.315790560000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.800829310000000,  0.315790560000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.050829310000000,  0.184209440000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.550829310000000,  0.184209440000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 5    coordinates: [  0.125000000000000,  0.250000000000000,  0.375122340000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.625000000000000,  0.250000000000000,  0.375122340000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.375000000000000,  0.250000000000000,  0.624877660000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.875000000000000,  0.250000000000000,  0.624877660000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.250000000000000,  0.500000000000000,  0.874877660000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.874877660000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.625122340000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.625122340000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 13    coordinates: [  0.425829310000000,  0.565790560000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.925829310000000,  0.565790560000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.175829310000000,  0.434209440000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.675829310000000,  0.434209440000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 17    coordinates: [  0.324170690000000,  0.565790560000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.824170690000000,  0.565790560000000,  0.876056290000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.074170690000000,  0.434209440000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.574170690000000,  0.434209440000000,  0.623943710000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.449170690000000,  0.184209440000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.949170690000000,  0.184209440000000,  0.626056290000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 23    coordinates: [  0.199170690000000,  0.315790560000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.699170690000000,  0.315790560000000,  0.373943710000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.300829310000000,  0.815790560000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.800829310000000,  0.815790560000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.050829310000000,  0.684209440000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 28    coordinates: [  0.550829310000000,  0.684209440000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.750000000000000,  0.875122340000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 30    coordinates: [  0.625000000000000,  0.750000000000000,  0.875122340000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 31    coordinates: [  0.375000000000000,  0.750000000000000,  0.124877660000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 32    coordinates: [  0.875000000000000,  0.750000000000000,  0.124877660000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.374877660000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.374877660000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.125122340000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.125122340000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 37    coordinates: [  0.425829310000000,  0.065790560000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 38    coordinates: [  0.925829310000000,  0.065790560000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 39    coordinates: [  0.175829310000000,  0.934209440000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 40    coordinates: [  0.675829310000000,  0.934209440000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 41    coordinates: [  0.324170690000000,  0.065790560000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 42    coordinates: [  0.824170690000000,  0.065790560000000,  0.376056290000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 43    coordinates: [  0.074170690000000,  0.934209440000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 44    coordinates: [  0.574170690000000,  0.934209440000000,  0.123943710000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 45    coordinates: [  0.449170690000000,  0.684209440000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 46    coordinates: [  0.949170690000000,  0.684209440000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 47    coordinates: [  0.199170690000000,  0.815790560000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 48    coordinates: [  0.699170690000000,  0.815790560000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 49    coordinates: [  0.050829310000000,  0.315790560000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 50    coordinates: [  0.550829310000000,  0.315790560000000,  0.126056290000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 51    coordinates: [  0.300829310000000,  0.184209440000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 52    coordinates: [  0.800829310000000,  0.184209440000000,  0.873943710000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 53    coordinates: [  0.375000000000000,  0.250000000000000,  0.875122340000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 54    coordinates: [  0.875000000000000,  0.250000000000000,  0.875122340000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 55    coordinates: [  0.125000000000000,  0.250000000000000,  0.124877660000000 ]    mass: 14.006700    reduced_to: 7  - 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