# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ea82328-d175-4072-8d0e-9aeb675aa303/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 Cs2NaAlH6 / Fm-3m (225) / materials id 989642](https://mdr.nims.go.jp/datasets/a827c784-73e3-4d2a-aa10-b2f56c3f35af)

## 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,     4.208307330000000,     4.208307330000000 ] # a  - [     4.208307330000000,     0.000000000000000,     4.208307330000000 ] # b  - [     4.208307330000000,     4.208307330000000,     0.000000000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: H  # 5    coordinates: [  0.212850790000000,  0.787149210000000,  0.787149210000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.212850790000000,  0.212850790000000,  0.787149210000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.787149210000000,  0.787149210000000,  0.212850790000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.212850790000000,  0.787149210000000,  0.212850790000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.787149210000000,  0.212850790000000,  0.787149210000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.787149210000000,  0.212850790000000,  0.212850790000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [    -0.118812615332445,     0.118812615332445,     0.118812615332445 ] # a*  - [     0.118812615332445,    -0.118812615332445,     0.118812615332445 ] # b*  - [     0.118812615332445,     0.118812615332445,    -0.118812615332445 ] # c*unit_cell:  lattice:  - [     8.416614660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.416614660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.416614660000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.787149210000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.212850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.787149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.712850790000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.787149210000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.212850790000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.787149210000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.712850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.287149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.212850790000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.287149210000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 28    coordinates: [  0.212850790000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 29    coordinates: [  0.287149210000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.712850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.287149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.712850790000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.787149210000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.712850790000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.287149210000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.212850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.787149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.212850790000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 39    coordinates: [  0.000000000000000,  0.287149210000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 40    coordinates: [  0.712850790000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22supercell:  lattice:  - [     8.416614660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.416614660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.416614660000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.787149210000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.212850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.787149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.712850790000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.787149210000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.212850790000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.787149210000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.712850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.287149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.212850790000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.287149210000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 28    coordinates: [  0.212850790000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 29    coordinates: [  0.287149210000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.712850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.287149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.712850790000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.787149210000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.712850790000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.287149210000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.212850790000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.787149210000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.212850790000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 39    coordinates: [  0.000000000000000,  0.287149210000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 40    coordinates: [  0.712850790000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0317056600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011685600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002180800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011685600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005730200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0050456700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005730200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004413700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009076800000000, -0.0018066400000000,  0.0018066400000000 ]  - [   0.0009076800000000,  0.0018066400000000, -0.0018066400000000 ]  - [   0.0009063800000000,  0.0017906500000000,  0.0017906500000000 ]  - [   0.0009063800000000, -0.0017906500000000, -0.0017906500000000 ]  - [   0.0021106000000000,  0.0036317100000000, -0.0036317100000000 ]  - [   0.0021106000000000, -0.0036317100000000,  0.0036317100000000 ]  - [   0.0021286800000000, -0.0036617800000000, -0.0036617800000000 ]  - [   0.0021286800000000,  0.0036617800000000,  0.0036617800000000 ]  - [  -0.0006929700000000,  0.0000739300000000, -0.0000739300000000 ]  - [   0.0012239000000000, -0.0005773100000000, -0.0003577500000000 ]  - [   0.0000934300000000,  0.0001344500000000,  0.0000824400000000 ]  - [   0.0011658800000000,  0.0006051900000000, -0.0005239100000000 ]  - [   0.0012239000000000,  0.0003577500000000,  0.0005773100000000 ]  - [   0.0019896900000000, -0.0004769400000000,  0.0004769400000000 ]  - [  -0.0006929700000000, -0.0000739300000000,  0.0000739300000000 ]  - [   0.0000934300000000, -0.0001344500000000, -0.0000824400000000 ]  - [   0.0012239000000000,  0.0005773100000000,  0.0003577500000000 ]  - [   0.0000927500000000,  0.0003570400000000, -0.0001348100000000 ]  - [   0.0000934300000000,  0.0000824400000000,  0.0001344500000000 ]  - [   0.0019896900000000,  0.0004769400000000, -0.0004769400000000 ]  - [   0.0017183400000000,  0.0004865000000000,  0.0004865000000000 ]  - [   0.0000927500000000, -0.0001348100000000,  0.0003570400000000 ]  - [   0.0011658800000000,  0.0005239100000000, -0.0006051900000000 ]  - [   0.0012239000000000, -0.0003577500000000, -0.0005773100000000 ]  - [   0.0011658800000000, -0.0006051900000000,  0.0005239100000000 ]  - [  -0.0004064100000000, -0.0000759200000000, -0.0000759200000000 ]  - [   0.0017183400000000, -0.0004865000000000, -0.0004865000000000 ]  - [   0.0011658800000000, -0.0005239100000000,  0.0006051900000000 ]  - [   0.0000927500000000,  0.0001348100000000, -0.0003570400000000 ]  - [   0.0000934300000000, -0.0000824400000000, -0.0001344500000000 ]  - [   0.0000927500000000, -0.0003570400000000,  0.0001348100000000 ]  - [  -0.0004064100000000,  0.0000759200000000,  0.0000759200000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0009291400000000, -0.0017928100000000,  0.0017928100000000 ]  - [   0.0009291400000000, -0.0017928100000000, -0.0017928100000000 ]  - [   0.0009291400000000,  0.0017928100000000, -0.0017928100000000 ]  - [   0.0009291400000000,  0.0017928100000000,  0.0017928100000000 ]  - [   0.0009275400000000,  0.0018029300000000,  0.0018029300000000 ]  - [   0.0009275400000000,  0.0018029300000000, -0.0018029300000000 ]  - [   0.0009275400000000, -0.0018029300000000, -0.0018029300000000 ]  - [   0.0009275400000000, -0.0018029300000000,  0.0018029300000000 ]  - [  -0.0163386200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003997900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002938200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002938200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0082207900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009763000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002641400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002641400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007094900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010778700000000,  0.0000000000000000,  0.0001402600000000 ]  - [   0.0010778700000000,  0.0000000000000000, -0.0001402600000000 ]  - [  -0.0014940500000000,  0.0001381300000000,  0.0000000000000000 ]  - [   0.0010778700000000, -0.0001402600000000,  0.0000000000000000 ]  - [   0.0007381200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005826100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003529400000000,  0.0000000000000000,  0.0001407100000000 ]  - [   0.0003529400000000,  0.0000000000000000, -0.0001407100000000 ]  - [  -0.0004287900000000,  0.0001370000000000,  0.0000000000000000 ]  - [   0.0003529400000000, -0.0001407100000000,  0.0000000000000000 ]  - [  -0.0003061000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002245500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014940500000000,  0.0000000000000000,  0.0001381300000000 ]  - [  -0.0014940500000000,  0.0000000000000000, -0.0001381300000000 ]  - [   0.0003529400000000,  0.0001407100000000,  0.0000000000000000 ]  - [  -0.0004287900000000, -0.0001370000000000,  0.0000000000000000 ]  - [   0.0005076700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002245500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004287900000000,  0.0000000000000000,  0.0001370000000000 ]  - [  -0.0004287900000000,  0.0000000000000000, -0.0001370000000000 ]  - [   0.0010778700000000,  0.0001402600000000,  0.0000000000000000 ]  - [  -0.0014940500000000, -0.0001381300000000,  0.0000000000000000 ]  - [   0.0005076700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0021482000000000,  0.0036636400000000, -0.0036636400000000 ]  - [   0.0021482000000000,  0.0036636400000000,  0.0036636400000000 ]  - [   0.0021482000000000, -0.0036636400000000,  0.0036636400000000 ]  - [   0.0021482000000000, -0.0036636400000000, -0.0036636400000000 ]  - [   0.0021236500000000, -0.0036292900000000, -0.0036292900000000 ]  - [   0.0021236500000000, -0.0036292900000000,  0.0036292900000000 ]  - [   0.0021236500000000,  0.0036292900000000,  0.0036292900000000 ]  - [   0.0021236500000000,  0.0036292900000000, -0.0036292900000000 ]  - [   0.0082127200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009794600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002727700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002727700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1188249700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0028700200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010168600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010168600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0281229900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012784700000000,  0.0000000000000000,  0.0001324100000000 ]  - [  -0.0012784700000000,  0.0000000000000000, -0.0001324100000000 ]  - [   0.0098167800000000, -0.0000066000000000,  0.0000000000000000 ]  - [  -0.0012784700000000, -0.0001324100000000,  0.0000000000000000 ]  - [   0.0307159800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008932900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005884300000000,  0.0000000000000000,  0.0001388500000000 ]  - [  -0.0005884300000000,  0.0000000000000000, -0.0001388500000000 ]  - [   0.0008296100000000,  0.0001367000000000,  0.0000000000000000 ]  - [  -0.0005884300000000, -0.0001388500000000,  0.0000000000000000 ]  - [   0.0011642600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006611400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0098167800000000,  0.0000000000000000, -0.0000066000000000 ]  - [   0.0098167800000000,  0.0000000000000000,  0.0000066000000000 ]  - [  -0.0005884300000000,  0.0001388500000000,  0.0000000000000000 ]  - [   0.0008296100000000, -0.0001367000000000,  0.0000000000000000 ]  - [  -0.0003824800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006611400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008296100000000,  0.0000000000000000,  0.0001367000000000 ]  - [   0.0008296100000000,  0.0000000000000000, -0.0001367000000000 ]  - [  -0.0012784700000000,  0.0001324100000000,  0.0000000000000000 ]  - [   0.0098167800000000,  0.0000066000000000,  0.0000000000000000 ]  - [  -0.0003824800000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000765000000000,  0.0001110000000000,  0.0001348300000000 ]  - [   0.0000765000000000,  0.0001110000000000, -0.0001348300000000 ]  - [  -0.0000734600000000,  0.0001065100000000,  0.0001347500000000 ]  - [  -0.0000734600000000,  0.0001065100000000, -0.0001347500000000 ]  - [   0.0004771800000000,  0.0012360900000000,  0.0005777800000000 ]  - [   0.0004771800000000,  0.0012360900000000, -0.0005777800000000 ]  - [  -0.0004861200000000,  0.0011847800000000,  0.0005235400000000 ]  - [  -0.0004861200000000,  0.0011847800000000, -0.0005235400000000 ]  - [   0.0000117200000000,  0.0010728200000000,  0.0000000000000000 ]  - [   0.0000022500000000, -0.0004341000000000,  0.0000000000000000 ]  - [  -0.0000013500000000,  0.0003479300000000,  0.0000000000000000 ]  - [  -0.0000002800000000, -0.0014992500000000,  0.0000000000000000 ]  - [  -0.0000581100000000,  0.0098165400000000,  0.0000000000000000 ]  - [  -0.0000051400000000, -0.0005887600000000,  0.0000000000000000 ]  - [   0.0000013000000000,  0.0008300900000000,  0.0000000000000000 ]  - [   0.0000012500000000, -0.0012786300000000,  0.0000000000000000 ]  - [  -0.0000655100000000, -0.0211948900000000,  0.0000000000000000 ]  - [   0.0000000900000000, -0.0003025600000000,  0.0001398500000000 ]  - [   0.0000000900000000, -0.0003025600000000, -0.0001398500000000 ]  - [   0.0040348300000000,  0.0032080100000000,  0.0000000000000000 ]  - [  -0.0002514500000000,  0.0005078700000000,  0.0000000000000000 ]  - [   0.0001355900000000, -0.0010754800000000,  0.0000000000000000 ]  - [  -0.0001369800000000,  0.0011507800000000,  0.0000000000000000 ]  - [  -0.0000006600000000,  0.0003700000000000,  0.0001396400000000 ]  - [  -0.0000006600000000,  0.0003700000000000, -0.0001396400000000 ]  - [  -0.0000810400000000,  0.0003920100000000,  0.0000000000000000 ]  - [   0.0000814200000000, -0.0004784000000000,  0.0000000000000000 ]  - [   0.0001402800000000,  0.0001741100000000,  0.0000000000000000 ]  - [  -0.0001423700000000, -0.0002435600000000,  0.0000000000000000 ]  - [  -0.0000167900000000, -0.0006258700000000,  0.0001184800000000 ]  - [  -0.0000167900000000, -0.0006258700000000, -0.0001184800000000 ]  - [  -0.0000826900000000, -0.0002005700000000,  0.0000000000000000 ]  - [   0.0000831200000000,  0.0001079500000000,  0.0000000000000000 ]  - [   0.0001417000000000, -0.0003978000000000,  0.0000000000000000 ]  - [  -0.0001405200000000,  0.0004257100000000,  0.0000000000000000 ]  - [   0.0000008300000000,  0.0003699900000000,  0.0001392600000000 ]  - [   0.0000008300000000,  0.0003699900000000, -0.0001392600000000 ]  - [   0.0002495200000000,  0.0007850100000000,  0.0000000000000000 ]  - [  -0.0040119300000000,  0.0029168900000000,  0.0000000000000000 ]  - [   0.0001392400000000,  0.0007559000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0005328900000000, -0.0002184400000000,  0.0002184400000000 ]  - [  -0.0005328900000000, -0.0002184400000000, -0.0002184400000000 ]  - [  -0.0005328900000000,  0.0002184400000000, -0.0002184400000000 ]  - [  -0.0005328900000000,  0.0002184400000000,  0.0002184400000000 ]  - [   0.0018659200000000, -0.0004842700000000, -0.0004842700000000 ]  - [   0.0018659200000000, -0.0004842700000000,  0.0004842700000000 ]  - [   0.0018659200000000,  0.0004842700000000,  0.0004842700000000 ]  - [   0.0018659200000000,  0.0004842700000000, -0.0004842700000000 ]  - [   0.0005985000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004513600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003614800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003614800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0305319000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010325800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005236800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005236800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0538943100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006451600000000,  0.0000000000000000,  0.0015931000000000 ]  - [   0.0006451600000000,  0.0000000000000000, -0.0015931000000000 ]  - [   0.0030619400000000,  0.0050987700000000,  0.0000000000000000 ]  - [   0.0006451600000000, -0.0015931000000000,  0.0000000000000000 ]  - [   0.0024894200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011339800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002505000000000,  0.0000000000000000, -0.0002115200000000 ]  - [   0.0002505000000000,  0.0000000000000000,  0.0002115200000000 ]  - [  -0.0003403500000000, -0.0002139800000000,  0.0000000000000000 ]  - [   0.0002505000000000,  0.0002115200000000,  0.0000000000000000 ]  - [   0.0002220400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009759100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030619400000000,  0.0000000000000000,  0.0050987700000000 ]  - [   0.0030619400000000,  0.0000000000000000, -0.0050987700000000 ]  - [   0.0002505000000000, -0.0002115200000000,  0.0000000000000000 ]  - [  -0.0003403500000000,  0.0002139800000000,  0.0000000000000000 ]  - [  -0.0004116600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009759100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003403500000000,  0.0000000000000000, -0.0002139800000000 ]  - [  -0.0003403500000000,  0.0000000000000000,  0.0002139800000000 ]  - [   0.0006451600000000,  0.0015931000000000,  0.0000000000000000 ]  - [   0.0030619400000000, -0.0050987700000000,  0.0000000000000000 ]  - [  -0.0004116600000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0005369000000000,  0.0002205800000000, -0.0002205800000000 ]  - [   0.0005369000000000,  0.0002205800000000,  0.0002205800000000 ]  - [   0.0005369000000000, -0.0002205800000000,  0.0002205800000000 ]  - [   0.0005369000000000, -0.0002205800000000, -0.0002205800000000 ]  - [  -0.0018741000000000,  0.0004778600000000,  0.0004778600000000 ]  - [  -0.0018741000000000,  0.0004778600000000, -0.0004778600000000 ]  - [  -0.0018741000000000, -0.0004778600000000, -0.0004778600000000 ]  - [  -0.0018741000000000, -0.0004778600000000,  0.0004778600000000 ]  - [  -0.0008368500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004484100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003598900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003598900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0283071600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010253600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005198600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005198600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0516925100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006472300000000,  0.0000000000000000, -0.0013318700000000 ]  - [  -0.0006472300000000,  0.0000000000000000,  0.0013318700000000 ]  - [  -0.0030630800000000, -0.0047983200000000,  0.0000000000000000 ]  - [  -0.0006472300000000,  0.0013318700000000,  0.0000000000000000 ]  - [  -0.0022419400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008574000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002490800000000,  0.0000000000000000,  0.0004891800000000 ]  - [  -0.0002490800000000,  0.0000000000000000, -0.0004891800000000 ]  - [   0.0003386800000000,  0.0004867200000000,  0.0000000000000000 ]  - [  -0.0002490800000000, -0.0004891800000000,  0.0000000000000000 ]  - [   0.0000507400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012528400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0030630800000000,  0.0000000000000000, -0.0047983200000000 ]  - [  -0.0030630800000000,  0.0000000000000000,  0.0047983200000000 ]  - [  -0.0002490800000000,  0.0004891800000000,  0.0000000000000000 ]  - [   0.0003386800000000, -0.0004867200000000,  0.0000000000000000 ]  - [   0.0006898100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012528400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003386800000000,  0.0000000000000000,  0.0004867200000000 ]  - [   0.0003386800000000,  0.0000000000000000, -0.0004867200000000 ]  - [  -0.0006472300000000, -0.0013318700000000,  0.0000000000000000 ]  - [  -0.0030630800000000,  0.0047983200000000,  0.0000000000000000 ]  - [   0.0006898100000000,  0.0000000000000000,  0.0000000000000000 ]