# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/080db8d3-fdaa-42f5-aa8e-af031bed2aa4/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 SnH8(NCl3)2 / Fm-3m (225) / materials id 696275](https://mdr.nims.go.jp/datasets/397f52e0-d452-4cb6-aa2b-9a9f0ce09047)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.052505465000000,     5.052505465000000 ] # a  - [     5.052505465000000,     0.000000000000000,     5.052505465000000 ] # b  - [     5.052505465000000,     5.052505465000000,     0.000000000000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: H  # 2    coordinates: [  0.190792470000000,  0.190792470000000,  0.427622590000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.190792470000000,  0.190792470000000,  0.190792470000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.427622590000000,  0.190792470000000,  0.190792470000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.190792470000000,  0.427622590000000,  0.190792470000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.809207530000000,  0.809207530000000,  0.572377410000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.809207530000000,  0.809207530000000,  0.809207530000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.572377410000000,  0.809207530000000,  0.809207530000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.809207530000000,  0.572377410000000,  0.809207530000000 ]    mass: 1.007940  - symbol: N  # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  - symbol: Cl # 12    coordinates: [  0.241329050000000,  0.758670950000000,  0.758670950000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.758670950000000,  0.241329050000000,  0.758670950000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.241329050000000,  0.241329050000000,  0.758670950000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.758670950000000,  0.241329050000000,  0.241329050000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.241329050000000,  0.758670950000000,  0.241329050000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.758670950000000,  0.758670950000000,  0.241329050000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.098960803400140,     0.098960803400140,     0.098960803400140 ] # a*  - [     0.098960803400140,    -0.098960803400140,     0.098960803400140 ] # b*  - [     0.098960803400140,     0.098960803400140,    -0.098960803400140 ] # c*unit_cell:  lattice:  - [    10.105010930000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.105010930000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.105010930000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.309207530000000,  0.309207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.190792470000000,  0.190792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.190792470000000,  0.309207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.309207530000000,  0.190792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.190792470000000,  0.190792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.309207530000000,  0.309207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.309207530000000,  0.190792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.190792470000000,  0.309207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.309207530000000,  0.809207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.190792470000000,  0.690792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.190792470000000,  0.809207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.309207530000000,  0.690792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.190792470000000,  0.690792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.309207530000000,  0.809207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.309207530000000,  0.690792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.190792470000000,  0.809207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 21    coordinates: [  0.809207530000000,  0.309207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.690792470000000,  0.190792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 23    coordinates: [  0.690792470000000,  0.309207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.809207530000000,  0.190792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.690792470000000,  0.190792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.809207530000000,  0.309207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 27    coordinates: [  0.809207530000000,  0.190792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.690792470000000,  0.309207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 29    coordinates: [  0.809207530000000,  0.809207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.690792470000000,  0.690792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.690792470000000,  0.809207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.809207530000000,  0.690792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.690792470000000,  0.690792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.809207530000000,  0.809207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.809207530000000,  0.690792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.690792470000000,  0.809207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: N  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: Cl # 45    coordinates: [  0.758670950000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.500000000000000,  0.258670950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.741329050000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.241329050000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.241329050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.258670950000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.758670950000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 52    coordinates: [  0.500000000000000,  0.758670950000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.241329050000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 54    coordinates: [  0.241329050000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.741329050000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.758670950000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 57    coordinates: [  0.258670950000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.258670950000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.241329050000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 60    coordinates: [  0.741329050000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 61    coordinates: [  0.500000000000000,  0.241329050000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.758670950000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 63    coordinates: [  0.258670950000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 64    coordinates: [  0.000000000000000,  0.758670950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.741329050000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 66    coordinates: [  0.741329050000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 67    coordinates: [  0.500000000000000,  0.741329050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.258670950000000 ]    mass: 35.453000    reduced_to: 50supercell:  lattice:  - [    10.105010930000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.105010930000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.105010930000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.309207530000000,  0.309207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.190792470000000,  0.190792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.190792470000000,  0.309207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.309207530000000,  0.190792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.190792470000000,  0.190792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.309207530000000,  0.309207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.309207530000000,  0.190792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.190792470000000,  0.309207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.309207530000000,  0.809207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.190792470000000,  0.690792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.190792470000000,  0.809207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.309207530000000,  0.690792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.190792470000000,  0.690792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.309207530000000,  0.809207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.309207530000000,  0.690792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.190792470000000,  0.809207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 21    coordinates: [  0.809207530000000,  0.309207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.690792470000000,  0.190792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 23    coordinates: [  0.690792470000000,  0.309207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.809207530000000,  0.190792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.690792470000000,  0.190792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.809207530000000,  0.309207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 27    coordinates: [  0.809207530000000,  0.190792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.690792470000000,  0.309207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 29    coordinates: [  0.809207530000000,  0.809207530000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.690792470000000,  0.690792470000000,  0.190792470000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.690792470000000,  0.809207530000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.809207530000000,  0.690792470000000,  0.309207530000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.690792470000000,  0.690792470000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.809207530000000,  0.809207530000000,  0.809207530000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.809207530000000,  0.690792470000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.690792470000000,  0.809207530000000,  0.690792470000000 ]    mass: 1.007940    reduced_to: 12  - symbol: N  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 38  - symbol: Cl # 45    coordinates: [  0.758670950000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.500000000000000,  0.258670950000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.741329050000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.241329050000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.241329050000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - 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