# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/929f5912-7852-4e27-afc9-365abddafe9a/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 Rb2AlTlH6 / Fm-3m (225) / materials id 989539](https://mdr.nims.go.jp/datasets/330407d6-adb1-48eb-bda6-485379bdddd8)

## 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,     4.236056770000000,     4.236056770000000 ] # a  - [     4.236056770000000,     0.000000000000000,     4.236056770000000 ] # b  - [     4.236056770000000,     4.236056770000000,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - 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: [  0.289732500000000,  0.710267500000000,  0.710267500000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.289732500000000,  0.289732500000000,  0.710267500000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.710267500000000,  0.710267500000000,  0.289732500000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.289732500000000,  0.710267500000000,  0.289732500000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.710267500000000,  0.289732500000000,  0.710267500000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.710267500000000,  0.289732500000000,  0.289732500000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [    -0.118034301037000,     0.118034301037000,     0.118034301037000 ] # a*  - [     0.118034301037000,    -0.118034301037000,     0.118034301037000 ] # b*  - [     0.118034301037000,     0.118034301037000,    -0.118034301037000 ] # c*unit_cell:  lattice:  - [     8.472113540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.472113540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.472113540000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.710267500000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.289732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.710267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.789732500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.710267500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.289732500000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.710267500000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.789732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.210267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.289732500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.210267500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 28    coordinates: [  0.289732500000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 29    coordinates: [  0.210267500000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.789732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.210267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.789732500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.710267500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.789732500000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.210267500000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.289732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.710267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.289732500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 39    coordinates: [  0.000000000000000,  0.210267500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 40    coordinates: [  0.789732500000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22supercell:  lattice:  - [     8.472113540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.472113540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.472113540000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.710267500000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.289732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.710267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.789732500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.710267500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.289732500000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.710267500000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.789732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.210267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.289732500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.210267500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 28    coordinates: [  0.289732500000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 29    coordinates: [  0.210267500000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.789732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.210267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.789732500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.710267500000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.789732500000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.210267500000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.289732500000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.710267500000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.289732500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 39    coordinates: [  0.000000000000000,  0.210267500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 40    coordinates: [  0.789732500000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0184040300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013191300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008837900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013191300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010219500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0044354800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010219500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009062900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015225200000000, -0.0018615300000000,  0.0018615300000000 ]  - [   0.0015225200000000,  0.0018615300000000, -0.0018615300000000 ]  - [   0.0015149500000000,  0.0018499500000000,  0.0018499500000000 ]  - [   0.0015149500000000, -0.0018499500000000, -0.0018499500000000 ]  - [   0.0011888000000000,  0.0023863400000000, -0.0023863400000000 ]  - [   0.0011888000000000, -0.0023863400000000,  0.0023863400000000 ]  - [   0.0011931100000000, -0.0024099000000000, -0.0024099000000000 ]  - [   0.0011931100000000,  0.0024099000000000,  0.0024099000000000 ]  - [  -0.0006884700000000,  0.0000294500000000, -0.0000294500000000 ]  - [   0.0003793000000000,  0.0001449900000000,  0.0004121900000000 ]  - [   0.0000589400000000,  0.0000227000000000,  0.0007307100000000 ]  - [   0.0003413100000000, -0.0008043500000000,  0.0001755400000000 ]  - [   0.0003793000000000, -0.0004121900000000, -0.0001449900000000 ]  - [   0.0007816900000000,  0.0003577500000000, -0.0003577500000000 ]  - [  -0.0006884700000000, -0.0000294500000000,  0.0000294500000000 ]  - [   0.0000589400000000, -0.0000227000000000, -0.0007307100000000 ]  - [   0.0003793000000000, -0.0001449900000000, -0.0004121900000000 ]  - [   0.0000567600000000,  0.0003133400000000, -0.0000243900000000 ]  - [   0.0000589400000000,  0.0007307100000000,  0.0000227000000000 ]  - [   0.0007816900000000, -0.0003577500000000,  0.0003577500000000 ]  - [   0.0011890600000000, -0.0003571300000000, -0.0003571300000000 ]  - [   0.0000567600000000, -0.0000243900000000,  0.0003133400000000 ]  - [   0.0003413100000000, -0.0001755400000000,  0.0008043500000000 ]  - [   0.0003793000000000,  0.0004121900000000,  0.0001449900000000 ]  - [   0.0003413100000000,  0.0008043500000000, -0.0001755400000000 ]  - [  -0.0011040700000000, -0.0000346800000000, -0.0000346800000000 ]  - [   0.0011890600000000,  0.0003571300000000,  0.0003571300000000 ]  - [   0.0003413100000000,  0.0001755400000000, -0.0008043500000000 ]  - [   0.0000567600000000,  0.0000243900000000, -0.0003133400000000 ]  - [   0.0000589400000000, -0.0007307100000000, -0.0000227000000000 ]  - [   0.0000567600000000, -0.0003133400000000,  0.0000243900000000 ]  - [  -0.0011040700000000,  0.0000346800000000,  0.0000346800000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0015041600000000, -0.0018404300000000,  0.0018404300000000 ]  - [   0.0015041600000000, -0.0018404300000000, -0.0018404300000000 ]  - [   0.0015041600000000,  0.0018404300000000, -0.0018404300000000 ]  - [   0.0015041600000000,  0.0018404300000000,  0.0018404300000000 ]  - [   0.0015365500000000,  0.0018701000000000,  0.0018701000000000 ]  - [   0.0015365500000000,  0.0018701000000000, -0.0018701000000000 ]  - [   0.0015365500000000, -0.0018701000000000, -0.0018701000000000 ]  - [   0.0015365500000000, -0.0018701000000000,  0.0018701000000000 ]  - [  -0.1070889100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002969400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014892900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014892900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0162766000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003767200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003294800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003294800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0231690900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0083071100000000,  0.0000000000000000, -0.0000531600000000 ]  - [   0.0083071100000000,  0.0000000000000000,  0.0000531600000000 ]  - [   0.0003671800000000, -0.0002019600000000,  0.0000000000000000 ]  - [   0.0083071100000000,  0.0000531600000000,  0.0000000000000000 ]  - [   0.0203655200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003152000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003186400000000,  0.0000000000000000, -0.0002070300000000 ]  - [   0.0003186400000000,  0.0000000000000000,  0.0002070300000000 ]  - [  -0.0003383900000000, -0.0002081600000000,  0.0000000000000000 ]  - [   0.0003186400000000,  0.0002070300000000,  0.0000000000000000 ]  - [  -0.0000943100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003185700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003671800000000,  0.0000000000000000, -0.0002019600000000 ]  - [   0.0003671800000000,  0.0000000000000000,  0.0002019600000000 ]  - [   0.0003186400000000, -0.0002070300000000,  0.0000000000000000 ]  - [  -0.0003383900000000,  0.0002081600000000,  0.0000000000000000 ]  - [  -0.0007432100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003185700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003383900000000,  0.0000000000000000, -0.0002081600000000 ]  - [  -0.0003383900000000,  0.0000000000000000,  0.0002081600000000 ]  - [   0.0083071100000000, -0.0000531600000000,  0.0000000000000000 ]  - [   0.0003671800000000,  0.0002019600000000,  0.0000000000000000 ]  - [  -0.0007432100000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0011951000000000,  0.0024092700000000, -0.0024092700000000 ]  - [   0.0011951000000000,  0.0024092700000000,  0.0024092700000000 ]  - [   0.0011951000000000, -0.0024092700000000,  0.0024092700000000 ]  - [   0.0011951000000000, -0.0024092700000000, -0.0024092700000000 ]  - [   0.0011909000000000, -0.0023874200000000, -0.0023874200000000 ]  - [   0.0011909000000000, -0.0023874200000000,  0.0023874200000000 ]  - [   0.0011909000000000,  0.0023874200000000,  0.0023874200000000 ]  - [   0.0011909000000000,  0.0023874200000000, -0.0023874200000000 ]  - [   0.0162770800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003793400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003273700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003273700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0257123200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002375300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010807100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010807100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0021199200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0025780900000000,  0.0000000000000000, -0.0002055700000000 ]  - [  -0.0025780900000000,  0.0000000000000000,  0.0002055700000000 ]  - [   0.0009350000000000, -0.0002301900000000,  0.0000000000000000 ]  - [  -0.0025780900000000,  0.0002055700000000,  0.0000000000000000 ]  - [   0.0020850100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001493300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002966500000000,  0.0000000000000000, -0.0002049900000000 ]  - [  -0.0002966500000000,  0.0000000000000000,  0.0002049900000000 ]  - [   0.0003395800000000, -0.0002063800000000,  0.0000000000000000 ]  - [  -0.0002966500000000,  0.0002049900000000,  0.0000000000000000 ]  - [  -0.0002619800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003437700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009350000000000,  0.0000000000000000, -0.0002301900000000 ]  - [   0.0009350000000000,  0.0000000000000000,  0.0002301900000000 ]  - [  -0.0002966500000000, -0.0002049900000000,  0.0000000000000000 ]  - [   0.0003395800000000,  0.0002063800000000,  0.0000000000000000 ]  - [  -0.0000682100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003437700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003395800000000,  0.0000000000000000, -0.0002063800000000 ]  - [   0.0003395800000000,  0.0000000000000000,  0.0002063800000000 ]  - [  -0.0025780900000000, -0.0002055700000000,  0.0000000000000000 ]  - [   0.0009350000000000,  0.0002301900000000,  0.0000000000000000 ]  - [  -0.0000682100000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000287400000000,  0.0000611900000000,  0.0000230400000000 ]  - [   0.0000287400000000,  0.0000611900000000, -0.0000230400000000 ]  - [  -0.0000353000000000,  0.0000554400000000,  0.0000238800000000 ]  - [  -0.0000353000000000,  0.0000554400000000, -0.0000238800000000 ]  - [  -0.0003520500000000,  0.0003791400000000, -0.0001436000000000 ]  - [  -0.0003520500000000,  0.0003791400000000,  0.0001436000000000 ]  - [   0.0003627900000000,  0.0003424600000000, -0.0001768300000000 ]  - [   0.0003627900000000,  0.0003424600000000,  0.0001768300000000 ]  - [   0.0000623600000000,  0.0083060800000000,  0.0000000000000000 ]  - [   0.0000020600000000, -0.0003392300000000,  0.0000000000000000 ]  - [   0.0000003100000000,  0.0003174800000000,  0.0000000000000000 ]  - [  -0.0000009500000000,  0.0003660200000000,  0.0000000000000000 ]  - [  -0.0000299700000000,  0.0009332700000000,  0.0000000000000000 ]  - [  -0.0000020100000000, -0.0002981600000000,  0.0000000000000000 ]  - [   0.0000018100000000,  0.0003383300000000,  0.0000000000000000 ]  - [  -0.0000019300000000, -0.0025792000000000,  0.0000000000000000 ]  - [   0.0001380600000000, -0.0147203100000000,  0.0000000000000000 ]  - [   0.0000198200000000, -0.0005277000000000, -0.0001868500000000 ]  - [   0.0000198200000000, -0.0005277000000000,  0.0001868500000000 ]  - [   0.0000983300000000, -0.0010744300000000,  0.0000000000000000 ]  - [  -0.0052331200000000,  0.0050440900000000,  0.0000000000000000 ]  - [  -0.0002020800000000, -0.0011632100000000,  0.0000000000000000 ]  - [   0.0002040700000000,  0.0002635100000000,  0.0000000000000000 ]  - [  -0.0000008300000000,  0.0001201900000000, -0.0002054200000000 ]  - [  -0.0000008300000000,  0.0001201900000000,  0.0002054200000000 ]  - [  -0.0000785500000000, -0.0002719000000000,  0.0000000000000000 ]  - [   0.0000783800000000,  0.0002937500000000,  0.0000000000000000 ]  - [  -0.0002044400000000,  0.0001540200000000,  0.0000000000000000 ]  - [   0.0002075300000000,  0.0000662800000000,  0.0000000000000000 ]  - [   0.0000012500000000, -0.0001205500000000, -0.0002042700000000 ]  - [   0.0000012500000000, -0.0001205500000000,  0.0002042700000000 ]  - [  -0.0000799000000000, -0.0001208100000000,  0.0000000000000000 ]  - [   0.0000797400000000,  0.0001377400000000,  0.0000000000000000 ]  - [  -0.0002086700000000, -0.0003576600000000,  0.0000000000000000 ]  - [   0.0002072600000000, -0.0003248900000000,  0.0000000000000000 ]  - [   0.0000005300000000,  0.0001201800000000, -0.0002060700000000 ]  - [   0.0000005300000000,  0.0001201800000000,  0.0002060700000000 ]  - [   0.0052127200000000,  0.0046227400000000,  0.0000000000000000 ]  - [  -0.0000956800000000, -0.0006662700000000,  0.0000000000000000 ]  - [  -0.0002052500000000,  0.0002120700000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0008982100000000, -0.0005261100000000,  0.0005261100000000 ]  - [  -0.0008982100000000, -0.0005261100000000, -0.0005261100000000 ]  - [  -0.0008982100000000,  0.0005261100000000, -0.0005261100000000 ]  - [  -0.0008982100000000,  0.0005261100000000,  0.0005261100000000 ]  - [   0.0009870400000000,  0.0006121500000000,  0.0006121500000000 ]  - [   0.0009870400000000,  0.0006121500000000, -0.0006121500000000 ]  - [   0.0009870400000000, -0.0006121500000000, -0.0006121500000000 ]  - [   0.0009870400000000, -0.0006121500000000,  0.0006121500000000 ]  - [   0.0205823000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001085800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005304400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005304400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022015300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000558300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001345500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001345500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0505090800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0048410000000000,  0.0000000000000000,  0.0028372500000000 ]  - [   0.0048410000000000,  0.0000000000000000, -0.0028372500000000 ]  - [  -0.0008730700000000,  0.0003207000000000,  0.0000000000000000 ]  - [   0.0048410000000000, -0.0028372500000000,  0.0000000000000000 ]  - [   0.0131497800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001254400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000657700000000,  0.0000000000000000, -0.0003638400000000 ]  - [  -0.0000657700000000,  0.0000000000000000,  0.0003638400000000 ]  - [   0.0000853000000000, -0.0003636500000000,  0.0000000000000000 ]  - [  -0.0000657700000000,  0.0003638400000000,  0.0000000000000000 ]  - [  -0.0000825400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005171200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008730700000000,  0.0000000000000000,  0.0003207000000000 ]  - [  -0.0008730700000000,  0.0000000000000000, -0.0003207000000000 ]  - [  -0.0000657700000000, -0.0003638400000000,  0.0000000000000000 ]  - [   0.0000853000000000,  0.0003636500000000,  0.0000000000000000 ]  - [  -0.0009084700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005171200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000853000000000,  0.0000000000000000, -0.0003636500000000 ]  - [   0.0000853000000000,  0.0000000000000000,  0.0003636500000000 ]  - [   0.0048410000000000,  0.0028372500000000,  0.0000000000000000 ]  - [  -0.0008730700000000, -0.0003207000000000,  0.0000000000000000 ]  - [  -0.0009084700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0008932800000000,  0.0005180800000000, -0.0005180800000000 ]  - [   0.0008932800000000,  0.0005180800000000,  0.0005180800000000 ]  - [   0.0008932800000000, -0.0005180800000000,  0.0005180800000000 ]  - [   0.0008932800000000, -0.0005180800000000, -0.0005180800000000 ]  - [  -0.0009848900000000, -0.0006043000000000, -0.0006043000000000 ]  - [  -0.0009848900000000, -0.0006043000000000,  0.0006043000000000 ]  - [  -0.0009848900000000,  0.0006043000000000,  0.0006043000000000 ]  - [  -0.0009848900000000,  0.0006043000000000, -0.0006043000000000 ]  - [  -0.0229461000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001117500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005328800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005328800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0019994900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000601800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001384000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001384000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0529897500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0048261100000000,  0.0000000000000000, -0.0032803600000000 ]  - [  -0.0048261100000000,  0.0000000000000000,  0.0032803600000000 ]  - [   0.0008673500000000, -0.0007406000000000,  0.0000000000000000 ]  - [  -0.0048261100000000,  0.0032803600000000,  0.0000000000000000 ]  - [  -0.0134772000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005376200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000681000000000,  0.0000000000000000, -0.0000479900000000 ]  - [   0.0000681000000000,  0.0000000000000000,  0.0000479900000000 ]  - [  -0.0000878600000000, -0.0000478700000000,  0.0000000000000000 ]  - [   0.0000681000000000,  0.0000479900000000,  0.0000000000000000 ]  - [  -0.0003284100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001069700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008673500000000,  0.0000000000000000, -0.0007406000000000 ]  - [   0.0008673500000000,  0.0000000000000000,  0.0007406000000000 ]  - [   0.0000681000000000, -0.0000479900000000,  0.0000000000000000 ]  - [  -0.0000878600000000,  0.0000478700000000,  0.0000000000000000 ]  - [   0.0004904400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001069700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000878600000000,  0.0000000000000000, -0.0000478700000000 ]  - [  -0.0000878600000000,  0.0000000000000000,  0.0000478700000000 ]  - [  -0.0048261100000000, -0.0032803600000000,  0.0000000000000000 ]  - [   0.0008673500000000,  0.0007406000000000,  0.0000000000000000 ]  - [   0.0004904400000000,  0.0000000000000000,  0.0000000000000000 ]