# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f1655a1-95c8-439c-8665-acbd55a1c200/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 Cs2AlTlH6 / Fm-3m (225) / materials id 989575](https://mdr.nims.go.jp/datasets/8fd381a8-2833-49be-93bf-e7158dacaf3d)

## 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,     4.317792585000000,     4.317792585000000 ] # a  - [     4.317792585000000,     0.000000000000000,     4.317792585000000 ] # b  - [     4.317792585000000,     4.317792585000000,     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: Al # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: H  # 5    coordinates: [  0.293151040000000,  0.706848960000000,  0.706848960000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.293151040000000,  0.293151040000000,  0.706848960000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.706848960000000,  0.706848960000000,  0.293151040000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.293151040000000,  0.706848960000000,  0.293151040000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.706848960000000,  0.293151040000000,  0.706848960000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.706848960000000,  0.293151040000000,  0.293151040000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [    -0.115799911681029,     0.115799911681029,     0.115799911681029 ] # a*  - [     0.115799911681029,    -0.115799911681029,     0.115799911681029 ] # b*  - [     0.115799911681029,     0.115799911681029,    -0.115799911681029 ] # c*unit_cell:  lattice:  - [     8.635585170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.635585170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.635585170000001 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.206848960000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.793151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.206848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.293151040000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.206848960000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.793151040000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.206848960000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.293151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.706848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.793151040000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.706848960000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 28    coordinates: [  0.793151040000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 29    coordinates: [  0.706848960000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.293151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.706848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.293151040000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.206848960000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.293151040000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.706848960000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.793151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.206848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.793151040000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 39    coordinates: [  0.000000000000000,  0.706848960000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 40    coordinates: [  0.293151040000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22supercell:  lattice:  - [     8.635585170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.635585170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.635585170000001 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.206848960000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.793151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.206848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.293151040000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.206848960000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.793151040000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.206848960000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.293151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.706848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.793151040000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.706848960000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 28    coordinates: [  0.793151040000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 29    coordinates: [  0.706848960000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.293151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.706848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.293151040000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.206848960000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.293151040000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.706848960000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.793151040000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.206848960000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.793151040000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 39    coordinates: [  0.000000000000000,  0.706848960000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 40    coordinates: [  0.293151040000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0220678700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012165900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009719500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012165900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008147500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0040578900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008147500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010092000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018379900000000, -0.0019506300000000, -0.0019506300000000 ]  - [   0.0018379900000000,  0.0019506300000000,  0.0019506300000000 ]  - [   0.0018471800000000,  0.0019633600000000, -0.0019633600000000 ]  - [   0.0018471800000000, -0.0019633600000000,  0.0019633600000000 ]  - [   0.0011722600000000,  0.0024303600000000, -0.0024303600000000 ]  - [   0.0011722600000000, -0.0024303600000000,  0.0024303600000000 ]  - [   0.0011778300000000, -0.0024557200000000, -0.0024557200000000 ]  - [   0.0011778300000000,  0.0024557200000000,  0.0024557200000000 ]  - [   0.0014644300000000,  0.0003638700000000,  0.0003638700000000 ]  - [   0.0006664200000000, -0.0002607700000000, -0.0014688200000000 ]  - [   0.0000502600000000, -0.0000631400000000, -0.0000678200000000 ]  - [   0.0006664200000000, -0.0014688200000000, -0.0002607700000000 ]  - [   0.0007097600000000, -0.0005292700000000,  0.0002986900000000 ]  - [  -0.0012714200000000, -0.0000730300000000, -0.0000730300000000 ]  - [   0.0014644300000000, -0.0003638700000000, -0.0003638700000000 ]  - [   0.0000502600000000,  0.0000631400000000,  0.0000678200000000 ]  - [   0.0006664200000000,  0.0002607700000000,  0.0014688200000000 ]  - [   0.0000502600000000,  0.0000678200000000,  0.0000631400000000 ]  - [   0.0000522400000000,  0.0010385100000000, -0.0000655000000000 ]  - [  -0.0012714200000000,  0.0000730300000000,  0.0000730300000000 ]  - [  -0.0003007700000000,  0.0000785200000000, -0.0000785200000000 ]  - [   0.0000522400000000,  0.0000655000000000, -0.0010385100000000 ]  - [   0.0007097600000000,  0.0002986900000000, -0.0005292700000000 ]  - [   0.0007097600000000,  0.0005292700000000, -0.0002986900000000 ]  - [   0.0006664200000000,  0.0014688200000000,  0.0002607700000000 ]  - [   0.0005033300000000, -0.0003655500000000,  0.0003655500000000 ]  - [  -0.0003007700000000, -0.0000785200000000,  0.0000785200000000 ]  - [   0.0007097600000000, -0.0002986900000000,  0.0005292700000000 ]  - [   0.0000522400000000, -0.0000655000000000,  0.0010385100000000 ]  - [   0.0000522400000000, -0.0010385100000000,  0.0000655000000000 ]  - [   0.0000502600000000, -0.0000678200000000, -0.0000631400000000 ]  - [   0.0005033300000000,  0.0003655500000000, -0.0003655500000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0018828300000000, -0.0019729000000000, -0.0019729000000000 ]  - [   0.0018828300000000, -0.0019729000000000,  0.0019729000000000 ]  - [   0.0018828300000000,  0.0019729000000000,  0.0019729000000000 ]  - [   0.0018828300000000,  0.0019729000000000, -0.0019729000000000 ]  - [   0.0018550500000000,  0.0019421300000000, -0.0019421300000000 ]  - [   0.0018550500000000,  0.0019421300000000,  0.0019421300000000 ]  - [   0.0018550500000000, -0.0019421300000000,  0.0019421300000000 ]  - [   0.0018550500000000, -0.0019421300000000, -0.0019421300000000 ]  - [  -0.1062085600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007136100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011332400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011332400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005036000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005036000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006466800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0154052700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0235407700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0076588400000000,  0.0000000000000000, -0.0003307000000000 ]  - [   0.0076588400000000,  0.0000000000000000,  0.0003307000000000 ]  - [   0.0076588400000000, -0.0003307000000000,  0.0000000000000000 ]  - [   0.0002283800000000,  0.0004768700000000,  0.0000000000000000 ]  - [   0.0202145400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007178500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004324100000000,  0.0000000000000000, -0.0004821900000000 ]  - [   0.0004324100000000,  0.0000000000000000,  0.0004821900000000 ]  - [   0.0004324100000000, -0.0004821900000000,  0.0000000000000000 ]  - [  -0.0003436000000000,  0.0004834400000000,  0.0000000000000000 ]  - [  -0.0002428400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001165600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002283800000000,  0.0000000000000000, -0.0004768700000000 ]  - [   0.0002283800000000,  0.0000000000000000,  0.0004768700000000 ]  - [  -0.0003436000000000, -0.0004834400000000,  0.0000000000000000 ]  - [   0.0004324100000000,  0.0004821900000000,  0.0000000000000000 ]  - [  -0.0008540900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001165600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003436000000000,  0.0000000000000000, -0.0004834400000000 ]  - [  -0.0003436000000000,  0.0000000000000000,  0.0004834400000000 ]  - [   0.0002283800000000, -0.0004768700000000,  0.0000000000000000 ]  - [   0.0076588400000000,  0.0003307000000000,  0.0000000000000000 ]  - [  -0.0008540900000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0012020700000000,  0.0024537000000000, -0.0024537000000000 ]  - [   0.0012020700000000,  0.0024537000000000,  0.0024537000000000 ]  - [   0.0012020700000000, -0.0024537000000000,  0.0024537000000000 ]  - [   0.0012020700000000, -0.0024537000000000, -0.0024537000000000 ]  - [   0.0011986600000000, -0.0024327900000000, -0.0024327900000000 ]  - [   0.0011986600000000, -0.0024327900000000,  0.0024327900000000 ]  - [   0.0011986600000000,  0.0024327900000000,  0.0024327900000000 ]  - [   0.0011986600000000,  0.0024327900000000, -0.0024327900000000 ]  - [  -0.0005031700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005031700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006453200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0154054600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0208973000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004143800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010028400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010028400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006652600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003191800000000,  0.0000000000000000, -0.0004838900000000 ]  - [   0.0003191800000000,  0.0000000000000000,  0.0004838900000000 ]  - [   0.0010566600000000, -0.0004934500000000,  0.0000000000000000 ]  - [  -0.0022875900000000,  0.0004804300000000,  0.0000000000000000 ]  - [  -0.0003019100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006652600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010566600000000,  0.0000000000000000, -0.0004934500000000 ]  - [   0.0010566600000000,  0.0000000000000000,  0.0004934500000000 ]  - [   0.0003191800000000, -0.0004838900000000,  0.0000000000000000 ]  - [  -0.0004025200000000,  0.0004813300000000,  0.0000000000000000 ]  - [  -0.0003019100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003402500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004025200000000,  0.0000000000000000, -0.0004813300000000 ]  - [  -0.0004025200000000,  0.0000000000000000,  0.0004813300000000 ]  - [  -0.0004025200000000, -0.0004813300000000,  0.0000000000000000 ]  - [   0.0003191800000000,  0.0004838900000000,  0.0000000000000000 ]  - [  -0.0006238100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000755600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022875900000000,  0.0000000000000000, -0.0004804300000000 ]  - [  -0.0022875900000000,  0.0000000000000000,  0.0004804300000000 ]  - [  -0.0022875900000000, -0.0004804300000000,  0.0000000000000000 ]  - [   0.0010566600000000,  0.0004934500000000,  0.0000000000000000 ]  - [  -0.0006030200000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0003702500000000,  0.0006932600000000,  0.0002590500000000 ]  - [   0.0003702500000000,  0.0006932600000000, -0.0002590500000000 ]  - [  -0.0003592700000000,  0.0007350400000000,  0.0002993100000000 ]  - [  -0.0003592700000000,  0.0007350400000000, -0.0002993100000000 ]  - [   0.0000732200000000,  0.0000744000000000, -0.0000639100000000 ]  - [   0.0000732200000000,  0.0000744000000000,  0.0000639100000000 ]  - [  -0.0000778700000000,  0.0000801800000000, -0.0000644200000000 ]  - [  -0.0000778700000000,  0.0000801800000000,  0.0000644200000000 ]  - [   0.0000597100000000,  0.0076579000000000,  0.0000000000000000 ]  - [   0.0000031700000000, -0.0003432900000000,  0.0000000000000000 ]  - [  -0.0000004900000000,  0.0004327700000000,  0.0000000000000000 ]  - [  -0.0000016800000000,  0.0002287600000000,  0.0000000000000000 ]  - [  -0.0000000200000000, -0.0022862100000000,  0.0000000000000000 ]  - [   0.0000018200000000,  0.0003206800000000,  0.0000000000000000 ]  - [  -0.0000028100000000, -0.0004006400000000,  0.0000000000000000 ]  - [  -0.0000216100000000,  0.0010581000000000,  0.0000000000000000 ]  - [   0.0004027500000000, -0.0164783700000000,  0.0000000000000000 ]  - [   0.0000187400000000, -0.0004851600000000, -0.0004619500000000 ]  - [   0.0000187400000000, -0.0004851600000000,  0.0004619500000000 ]  - [   0.0044085000000000,  0.0041143900000000,  0.0000000000000000 ]  - [  -0.0000839200000000, -0.0001817600000000,  0.0000000000000000 ]  - [  -0.0004773900000000, -0.0006177300000000,  0.0000000000000000 ]  - [   0.0004790800000000,  0.0005112000000000,  0.0000000000000000 ]  - [  -0.0000009500000000,  0.0001646500000000, -0.0004812300000000 ]  - [  -0.0000009500000000,  0.0001646500000000,  0.0004812300000000 ]  - [  -0.0000884500000000, -0.0003448100000000,  0.0000000000000000 ]  - [   0.0000880900000000,  0.0003391800000000,  0.0000000000000000 ]  - [  -0.0004803600000000,  0.0001558600000000,  0.0000000000000000 ]  - [   0.0004829700000000,  0.0000224200000000,  0.0000000000000000 ]  - [   0.0000011500000000, -0.0002789200000000, -0.0004801100000000 ]  - [   0.0000011500000000, -0.0002789200000000,  0.0004801100000000 ]  - [  -0.0000866200000000, -0.0006216300000000,  0.0000000000000000 ]  - [   0.0000862400000000,  0.0006210000000000,  0.0000000000000000 ]  - [  -0.0004832100000000, -0.0003481300000000,  0.0000000000000000 ]  - [   0.0004821700000000, -0.0002035800000000,  0.0000000000000000 ]  - [   0.0000005900000000,  0.0001646100000000, -0.0004813300000000 ]  - [   0.0000005900000000,  0.0001646100000000,  0.0004813300000000 ]  - [   0.0000841100000000, -0.0011445900000000,  0.0000000000000000 ]  - [  -0.0044228900000000,  0.0050857900000000,  0.0000000000000000 ]  - [  -0.0004808800000000,  0.0001265700000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0010117800000000, -0.0010016000000000, -0.0010016000000000 ]  - [   0.0010117800000000, -0.0010016000000000,  0.0010016000000000 ]  - [   0.0010117800000000,  0.0010016000000000,  0.0010016000000000 ]  - [   0.0010117800000000,  0.0010016000000000, -0.0010016000000000 ]  - [  -0.0007622800000000,  0.0005576700000000, -0.0005576700000000 ]  - [  -0.0007622800000000,  0.0005576700000000,  0.0005576700000000 ]  - [  -0.0007622800000000, -0.0005576700000000,  0.0005576700000000 ]  - [  -0.0007622800000000, -0.0005576700000000, -0.0005576700000000 ]  - [   0.0207024300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002346000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003676200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003676200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001812600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001812600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001357300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001904300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0473241600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0046069700000000,  0.0000000000000000,  0.0029635500000000 ]  - [   0.0046069700000000,  0.0000000000000000, -0.0029635500000000 ]  - [   0.0046069700000000,  0.0029635500000000,  0.0000000000000000 ]  - [  -0.0006665700000000, -0.0002772800000000,  0.0000000000000000 ]  - [   0.0107963300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000919100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001394900000000,  0.0000000000000000, -0.0006745900000000 ]  - [  -0.0001394900000000,  0.0000000000000000,  0.0006745900000000 ]  - [  -0.0001394900000000, -0.0006745900000000,  0.0000000000000000 ]  - [   0.0001366300000000,  0.0006750500000000,  0.0000000000000000 ]  - [  -0.0004009300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009279300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006665700000000,  0.0000000000000000,  0.0002772800000000 ]  - [  -0.0006665700000000,  0.0000000000000000, -0.0002772800000000 ]  - [   0.0001366300000000, -0.0006750500000000,  0.0000000000000000 ]  - [  -0.0001394900000000,  0.0006745900000000,  0.0000000000000000 ]  - [  -0.0010026700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009279300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001366300000000,  0.0000000000000000, -0.0006750500000000 ]  - [   0.0001366300000000,  0.0000000000000000,  0.0006750500000000 ]  - [  -0.0006665700000000,  0.0002772800000000,  0.0000000000000000 ]  - [   0.0046069700000000, -0.0029635500000000,  0.0000000000000000 ]  - [  -0.0010026700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0010086500000000,  0.0009955500000000,  0.0009955500000000 ]  - [  -0.0010086500000000,  0.0009955500000000, -0.0009955500000000 ]  - [  -0.0010086500000000, -0.0009955500000000, -0.0009955500000000 ]  - [  -0.0010086500000000, -0.0009955500000000,  0.0009955500000000 ]  - [   0.0007577000000000, -0.0005488700000000,  0.0005488700000000 ]  - [   0.0007577000000000, -0.0005488700000000, -0.0005488700000000 ]  - [   0.0007577000000000,  0.0005488700000000, -0.0005488700000000 ]  - [   0.0007577000000000,  0.0005488700000000,  0.0005488700000000 ]  - [  -0.0230499100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002397200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003703100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003703100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001856000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001856000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001426600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003352600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0503830700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0045928500000000,  0.0000000000000000, -0.0039530900000000 ]  - [  -0.0045928500000000,  0.0000000000000000,  0.0039530900000000 ]  - [  -0.0045928500000000, -0.0039530900000000,  0.0000000000000000 ]  - [   0.0006598800000000,  0.0012435000000000,  0.0000000000000000 ]  - [  -0.0116742600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008735200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001430400000000,  0.0000000000000000, -0.0002883400000000 ]  - [   0.0001430400000000,  0.0000000000000000,  0.0002883400000000 ]  - [   0.0001430400000000, -0.0002883400000000,  0.0000000000000000 ]  - [  -0.0001396000000000,  0.0002884600000000,  0.0000000000000000 ]  - [  -0.0005605100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000355100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006598800000000,  0.0000000000000000, -0.0012435000000000 ]  - [   0.0006598800000000,  0.0000000000000000,  0.0012435000000000 ]  - [  -0.0001396000000000, -0.0002884600000000,  0.0000000000000000 ]  - [   0.0001430400000000,  0.0002883400000000,  0.0000000000000000 ]  - [   0.0000356800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000355100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001396000000000,  0.0000000000000000, -0.0002884600000000 ]  - [  -0.0001396000000000,  0.0000000000000000,  0.0002884600000000 ]  - [   0.0006598800000000, -0.0012435000000000,  0.0000000000000000 ]  - [  -0.0045928500000000,  0.0039530900000000,  0.0000000000000000 ]  - [   0.0000356800000000,  0.0000000000000000,  0.0000000000000000 ]