# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4c8883c-5b19-4e73-a163-cdf8f0f9106c/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 Dy2CdS4 / Fd-3m (227) / materials id 16267](https://mdr.nims.go.jp/datasets/2ffbdf8c-d326-4a54-8e19-9362bff1f1a4)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.563637770000000,     5.563637770000000 ] # a  - [     5.563637770000000,     0.000000000000000,     5.563637770000000 ] # b  - [     5.563637770000000,     5.563637770000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.854451260000000,  0.381849580000000,  0.381849580000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.868150420000000,  0.868150420000000,  0.395548740000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.868150420000000,  0.395548740000000,  0.868150420000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.868150420000000,  0.868150420000000,  0.868150420000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.381849580000000,  0.854451260000000,  0.381849580000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.381849580000000,  0.381849580000000,  0.381849580000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.395548740000000,  0.868150420000000,  0.868150420000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.381849580000000,  0.381849580000000,  0.854451260000000 ]    mass: 32.065000  - symbol: Cd # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Dy # 11    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 162.500000  - symbol: Dy # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000  - symbol: Dy # 13    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000  - symbol: Dy # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [    -0.089869258328800,     0.089869258328800,     0.089869258328800 ] # a*  - [     0.089869258328800,    -0.089869258328800,     0.089869258328800 ] # b*  - [     0.089869258328800,     0.089869258328800,    -0.089869258328800 ] # c*unit_cell:  lattice:  - [    11.127275539999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.127275539999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.127275539999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.881849580000000,  0.618150420000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.631849580000000,  0.631849580000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.631849580000000,  0.868150420000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.868150420000000,  0.868150420000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.618150420000000,  0.381849580000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.381849580000000,  0.381849580000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.368150420000000,  0.631849580000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.618150420000000,  0.618150420000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.881849580000000,  0.118150420000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.631849580000000,  0.131849580000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.631849580000000,  0.368150420000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.868150420000000,  0.368150420000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.618150420000000,  0.881849580000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.381849580000000,  0.881849580000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.368150420000000,  0.131849580000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.618150420000000,  0.118150420000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.381849580000000,  0.618150420000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.131849580000000,  0.631849580000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.131849580000000,  0.868150420000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.368150420000000,  0.868150420000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.118150420000000,  0.381849580000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.881849580000000,  0.381849580000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.868150420000000,  0.631849580000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.118150420000000,  0.618150420000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.381849580000000,  0.118150420000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.131849580000000,  0.131849580000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.131849580000000,  0.368150420000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.368150420000000,  0.368150420000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.118150420000000,  0.881849580000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.881849580000000,  0.881849580000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.868150420000000,  0.131849580000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.118150420000000,  0.118150420000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Dy # 41    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 45    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 46    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 50    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 53    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 54    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 55    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 56    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44supercell:  lattice:  - [    11.127275539999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.127275539999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.127275539999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.881849580000000,  0.618150420000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.631849580000000,  0.631849580000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.631849580000000,  0.868150420000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.868150420000000,  0.868150420000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.618150420000000,  0.381849580000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.381849580000000,  0.381849580000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.368150420000000,  0.631849580000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.618150420000000,  0.618150420000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.881849580000000,  0.118150420000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.631849580000000,  0.131849580000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.631849580000000,  0.368150420000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.868150420000000,  0.368150420000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.618150420000000,  0.881849580000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.381849580000000,  0.881849580000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.368150420000000,  0.131849580000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.618150420000000,  0.118150420000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.381849580000000,  0.618150420000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.131849580000000,  0.631849580000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.131849580000000,  0.868150420000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.368150420000000,  0.868150420000000,  0.368150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.118150420000000,  0.381849580000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.881849580000000,  0.381849580000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.868150420000000,  0.631849580000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.118150420000000,  0.618150420000000,  0.881849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.381849580000000,  0.118150420000000,  0.118150420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.131849580000000,  0.131849580000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.131849580000000,  0.368150420000000,  0.631849580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.368150420000000,  0.368150420000000,  0.868150420000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.118150420000000,  0.881849580000000,  0.618150420000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.881849580000000,  0.881849580000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.868150420000000,  0.131849580000000,  0.131849580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.118150420000000,  0.118150420000000,  0.381849580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Dy # 41    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 45    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 46    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 50    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 44  - symbol: Dy # 53    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 54    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 42  - symbol: Dy # 55    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 56    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0678626100000000,  0.0144874700000000,  0.0144874700000000 ]  - [   0.0018438000000000, -0.0002677500000000,  0.0022618400000000 ]  - [   0.0000168600000000, -0.0002411600000000,  0.0001780000000000 ]  - [  -0.0008265100000000, -0.0005045700000000,  0.0002759600000000 ]  - [   0.0001572900000000,  0.0003402500000000, -0.0002774100000000 ]  - [   0.0008113000000000, -0.0000070800000000,  0.0002803300000000 ]  - [   0.0084228200000000,  0.0006439000000000,  0.0006439000000000 ]  - [   0.0040695700000000,  0.0010509900000000, -0.0029930200000000 ]  - [  -0.0002320600000000, -0.0002471100000000, -0.0002471100000000 ]  - [   0.0000168600000000,  0.0001780000000000, -0.0002411600000000 ]  - [   0.0018438000000000,  0.0022618400000000, -0.0002677500000000 ]  - [  -0.0008265100000000,  0.0002759600000000, -0.0005045700000000 ]  - [   0.0040695700000000, -0.0029930200000000,  0.0010509900000000 ]  - [   0.0008113000000000,  0.0002803300000000, -0.0000070800000000 ]  - [   0.0002317900000000, -0.0000764900000000, -0.0000764900000000 ]  - [   0.0001572900000000, -0.0002774100000000,  0.0003402500000000 ]  - [   0.0015041300000000, -0.0002483300000000, -0.0001947700000000 ]  - [   0.0018480500000000,  0.0004970500000000,  0.0033801500000000 ]  - [   0.0018480500000000,  0.0033801500000000,  0.0004970500000000 ]  - [   0.0005417300000000,  0.0002355400000000,  0.0002355400000000 ]  - [   0.0020756700000000, -0.0048714100000000,  0.0001898900000000 ]  - [  -0.0021163100000000, -0.0001699400000000, -0.0001699400000000 ]  - [   0.0002797200000000, -0.0001646200000000,  0.0006659500000000 ]  - [   0.0020756700000000,  0.0001898900000000, -0.0048714100000000 ]  - [   0.0015041300000000, -0.0001947700000000, -0.0002483300000000 ]  - [   0.0000109100000000, -0.0002339100000000, -0.0002423500000000 ]  - [   0.0000109100000000, -0.0002423500000000, -0.0002339100000000 ]  - [   0.0005411300000000, -0.0001800600000000, -0.0001800600000000 ]  - [  -0.0004587000000000,  0.0003435300000000,  0.0000052200000000 ]  - [  -0.0007845200000000, -0.0010670200000000, -0.0010670200000000 ]  - [   0.0002797200000000,  0.0006659500000000, -0.0001646200000000 ]  - [  -0.0004587000000000,  0.0000052200000000,  0.0003435300000000 ]  - [   0.0097116900000000, -0.0094159400000000, -0.0094159400000000 ]  - [  -0.0023146600000000,  0.0005613600000000,  0.0005613600000000 ]  - [   0.0003978100000000,  0.0001975000000000,  0.0001975000000000 ]  - [  -0.0005750600000000, -0.0000080300000000, -0.0000080300000000 ]  - [  -0.0011009500000000, -0.0011260500000000,  0.0008541300000000 ]  - [   0.0011379700000000,  0.0006072100000000, -0.0004052600000000 ]  - [  -0.0011009500000000,  0.0008541300000000, -0.0011260500000000 ]  - [   0.0011379700000000, -0.0004052600000000,  0.0006072100000000 ]  - [   0.0045803900000000, -0.0010302100000000, -0.0001009400000000 ]  - [  -0.0003168500000000, -0.0013359500000000,  0.0008686600000000 ]  - [  -0.0005816100000000, -0.0001036400000000,  0.0001406500000000 ]  - [   0.0045803900000000, -0.0001009400000000, -0.0010302100000000 ]  - [   0.0006076300000000,  0.0000540600000000,  0.0004430300000000 ]  - [  -0.0003168500000000,  0.0008686600000000, -0.0013359500000000 ]  - [  -0.0005816100000000,  0.0001406500000000, -0.0001036400000000 ]  - [   0.0006076300000000,  0.0004430300000000,  0.0000540600000000 ]  - [  -0.0005496900000000,  0.0001056300000000,  0.0000379300000000 ]  - [   0.0004646500000000,  0.0012599100000000,  0.0012599100000000 ]  - [   0.0288808200000000, -0.0015939100000000, -0.0015939100000000 ]  - [  -0.0033407900000000,  0.0002071000000000, -0.0019204400000000 ]  - [  -0.0033407900000000, -0.0019204400000000,  0.0002071000000000 ]  - [   0.0009768900000000, -0.0011510900000000, -0.0011510900000000 ]  - [   0.0001795300000000,  0.0000052500000000,  0.0000052500000000 ]  - [  -0.0005496900000000,  0.0000379300000000,  0.0001056300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0662566100000000, -0.0150847000000000, -0.0150847000000000 ]  - [  -0.0018413900000000,  0.0002820700000000, -0.0023065500000000 ]  - [   0.0000001600000000,  0.0002319700000000, -0.0001683300000000 ]  - [   0.0008216300000000,  0.0004781100000000, -0.0002738100000000 ]  - [  -0.0001610600000000, -0.0003323500000000,  0.0002692000000000 ]  - [  -0.0007957100000000,  0.0000155000000000, -0.0002663800000000 ]  - [  -0.0083418800000000, -0.0006261700000000, -0.0006261700000000 ]  - [  -0.0040879200000000, -0.0010734400000000,  0.0030325600000000 ]  - [   0.0002387200000000,  0.0002367200000000,  0.0002367200000000 ]  - [   0.0000001600000000, -0.0001683300000000,  0.0002319700000000 ]  - [  -0.0018413900000000, -0.0023065500000000,  0.0002820700000000 ]  - [   0.0008216300000000, -0.0002738100000000,  0.0004781100000000 ]  - [  -0.0040879200000000,  0.0030325600000000, -0.0010734400000000 ]  - [  -0.0007957100000000, -0.0002663800000000,  0.0000155000000000 ]  - [  -0.0002430600000000,  0.0000856000000000,  0.0000856000000000 ]  - [  -0.0001610600000000,  0.0002692000000000, -0.0003323500000000 ]  - [  -0.0014870600000000,  0.0002356400000000,  0.0001837900000000 ]  - [  -0.0018368500000000, -0.0004851600000000, -0.0033549200000000 ]  - [  -0.0018368500000000, -0.0033549200000000, -0.0004851600000000 ]  - [  -0.0005526000000000, -0.0002420500000000, -0.0002420500000000 ]  - [  -0.0020683600000000,  0.0048246400000000, -0.0001913400000000 ]  - [   0.0021175500000000,  0.0002110200000000,  0.0002110200000000 ]  - [  -0.0002856400000000,  0.0001732700000000, -0.0006042200000000 ]  - [  -0.0020683600000000, -0.0001913400000000,  0.0048246400000000 ]  - [  -0.0014870600000000,  0.0001837900000000,  0.0002356400000000 ]  - [  -0.0000058300000000,  0.0002436300000000,  0.0002305700000000 ]  - [  -0.0000058300000000,  0.0002305700000000,  0.0002436300000000 ]  - [  -0.0005529200000000,  0.0001663000000000,  0.0001663000000000 ]  - [   0.0004397400000000, -0.0003290100000000, -0.0000175100000000 ]  - [   0.0007772800000000,  0.0010574300000000,  0.0010574300000000 ]  - [  -0.0002856400000000, -0.0006042200000000,  0.0001732700000000 ]  - [   0.0004397400000000, -0.0000175100000000, -0.0003290100000000 ]  - [  -0.0099319800000000,  0.0098227000000000,  0.0098227000000000 ]  - [   0.0023064200000000, -0.0005495900000000, -0.0005495900000000 ]  - [  -0.0004125800000000, -0.0002017400000000, -0.0002017400000000 ]  - [   0.0005701900000000,  0.0000070700000000,  0.0000070700000000 ]  - [   0.0010980700000000,  0.0011132000000000, -0.0008473400000000 ]  - [  -0.0011192700000000, -0.0006044100000000,  0.0004035000000000 ]  - [   0.0010980700000000, -0.0008473400000000,  0.0011132000000000 ]  - [  -0.0011192700000000,  0.0004035000000000, -0.0006044100000000 ]  - [  -0.0045524500000000,  0.0011493800000000,  0.0001151800000000 ]  - [   0.0003006100000000,  0.0013382900000000, -0.0008738200000000 ]  - [   0.0005630500000000,  0.0001038800000000, -0.0001358500000000 ]  - [  -0.0045524500000000,  0.0001151800000000,  0.0011493800000000 ]  - [  -0.0006053300000000, -0.0000488200000000, -0.0004382300000000 ]  - [   0.0003006100000000, -0.0008738200000000,  0.0013382900000000 ]  - [   0.0005630500000000, -0.0001358500000000,  0.0001038800000000 ]  - [  -0.0006053300000000, -0.0004382300000000, -0.0000488200000000 ]  - [   0.0005489200000000, -0.0001001300000000, -0.0000385600000000 ]  - [  -0.0004467000000000, -0.0012500900000000, -0.0012500900000000 ]  - [  -0.0271740200000000,  0.0016013100000000,  0.0016013100000000 ]  - [   0.0033343500000000, -0.0002066400000000,  0.0019011000000000 ]  - [   0.0033343500000000,  0.0019011000000000, -0.0002066400000000 ]  - [  -0.0009578200000000,  0.0011438000000000,  0.0011438000000000 ]  - [  -0.0001725100000000, -0.0000062800000000, -0.0000062800000000 ]  - [   0.0005489200000000, -0.0000385600000000, -0.0001001300000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0099172200000000, -0.0098090800000000, -0.0098090800000000 ]  - [   0.0011329600000000, -0.0006016300000000,  0.0005499600000000 ]  - [   0.0011329600000000,  0.0006016300000000, -0.0005499600000000 ]  - [   0.0011241100000000, -0.0006101600000000, -0.0005607400000000 ]  - [   0.0004009300000000, -0.0011141200000000,  0.0011141200000000 ]  - [  -0.0010958700000000, -0.0008453700000000, -0.0001957900000000 ]  - [  -0.0023127800000000, -0.0003993000000000, -0.0003993000000000 ]  - [   0.0097259800000000,  0.0094291300000000, -0.0094291300000000 ]  - [   0.0004089400000000, -0.0011249800000000, -0.0011249800000000 ]  - [   0.0011329600000000, -0.0005499600000000,  0.0006016300000000 ]  - [   0.0011329600000000,  0.0005499600000000, -0.0006016300000000 ]  - [   0.0011241100000000, -0.0005607400000000, -0.0006101600000000 ]  - [   0.0097259800000000, -0.0094291300000000,  0.0094291300000000 ]  - [  -0.0010958700000000, -0.0001957900000000, -0.0008453700000000 ]  - [  -0.0005772600000000, -0.0000025600000000, -0.0000025600000000 ]  - [   0.0004009300000000,  0.0011141200000000, -0.0011141200000000 ]  - [  -0.0010958700000000,  0.0001957900000000,  0.0008453700000000 ]  - [  -0.0023093500000000,  0.0004092700000000, -0.0004092700000000 ]  - [  -0.0023093500000000, -0.0004092700000000,  0.0004092700000000 ]  - [  -0.0023127800000000,  0.0003993000000000,  0.0003993000000000 ]  - [  -0.0011034300000000,  0.0008548400000000, -0.0002039200000000 ]  - [   0.0004089400000000,  0.0011249800000000,  0.0011249800000000 ]  - [   0.0011241100000000,  0.0006101600000000,  0.0005607400000000 ]  - [  -0.0011034300000000, -0.0002039200000000,  0.0008548400000000 ]  - [  -0.0010958700000000,  0.0008453700000000,  0.0001957900000000 ]  - [  -0.0005677900000000,  0.0000121000000000, -0.0000121000000000 ]  - [  -0.0005677900000000, -0.0000121000000000,  0.0000121000000000 ]  - [  -0.0005772600000000,  0.0000025600000000,  0.0000025600000000 ]  - [  -0.0011034300000000,  0.0002039200000000, -0.0008548400000000 ]  - [   0.0099172200000000,  0.0098090800000000,  0.0098090800000000 ]  - [   0.0011241100000000,  0.0005607400000000,  0.0006101600000000 ]  - [  -0.0011034300000000, -0.0008548400000000,  0.0002039200000000 ]  - [  -0.0501792800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002655000000000,  0.0005185000000000,  0.0005185000000000 ]  - [  -0.0021110800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002655000000000, -0.0005185000000000, -0.0005185000000000 ]  - [   0.0012626100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002649500000000, -0.0005223000000000,  0.0005223000000000 ]  - [   0.0012626100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002649500000000,  0.0005223000000000, -0.0005223000000000 ]  - [  -0.0012948100000000, -0.0048902700000000,  0.0006599300000000 ]  - [  -0.0013000800000000,  0.0048955100000000,  0.0006617700000000 ]  - [  -0.0013000800000000, -0.0006617700000000, -0.0048955100000000 ]  - [  -0.0012948100000000,  0.0006599300000000, -0.0048902700000000 ]  - [  -0.0012948100000000, -0.0006599300000000,  0.0048902700000000 ]  - [  -0.0013000800000000,  0.0006617700000000,  0.0048955100000000 ]  - [  -0.0013000800000000, -0.0048955100000000, -0.0006617700000000 ]  - [  -0.0012948100000000,  0.0048902700000000, -0.0006599300000000 ]  - [   0.0009014500000000,  0.0002506400000000, -0.0002506400000000 ]  - [   0.0009004800000000, -0.0002483100000000, -0.0002483100000000 ]  - [   0.0064671500000000, -0.0002242300000000, -0.0002242300000000 ]  - [   0.0064713600000000,  0.0002086300000000, -0.0002086300000000 ]  - [   0.0064713600000000, -0.0002086300000000,  0.0002086300000000 ]  - [   0.0064671500000000,  0.0002242300000000,  0.0002242300000000 ]  - [   0.0009004800000000,  0.0002483100000000,  0.0002483100000000 ]  - [   0.0009014500000000, -0.0002506400000000,  0.0002506400000000 ]- atom:   41  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0045789400000000, -0.0016943200000000, -0.0001071900000000 ]  - [   0.0009648800000000,  0.0013365600000000, -0.0013365600000000 ]  - [   0.0001786700000000,  0.0000987800000000, -0.0000987800000000 ]  - [   0.0005997400000000, -0.0002094500000000,  0.0000968100000000 ]  - [  -0.0005788800000000,  0.0000557900000000,  0.0018954300000000 ]  - [  -0.0033380500000000, -0.0004366700000000, -0.0001378000000000 ]  - [  -0.0033377000000000,  0.0001382800000000,  0.0004447600000000 ]  - [  -0.0003177700000000,  0.0011378100000000,  0.0008722200000000 ]  - [   0.0006126100000000, -0.0001111000000000,  0.0002043000000000 ]  - [   0.0004548800000000, -0.0012449000000000,  0.0012449000000000 ]  - [   0.0271425000000000, -0.0011161500000000,  0.0011161500000000 ]  - [   0.0045555300000000,  0.0001089900000000,  0.0015010000000000 ]  - [  -0.0005788800000000, -0.0018954300000000, -0.0000557900000000 ]  - [  -0.0005451400000000, -0.0000336200000000, -0.0000014000000000 ]  - [  -0.0005523600000000,  0.0000101100000000,  0.0000421400000000 ]  - [  -0.0003177700000000, -0.0008722200000000, -0.0011378100000000 ]  - [  -0.0005451400000000,  0.0000014000000000,  0.0000336200000000 ]  - [  -0.0003003400000000, -0.0008707000000000, -0.0011562500000000 ]  - [  -0.0005659900000000, -0.0019249700000000, -0.0000470800000000 ]  - [  -0.0005523600000000, -0.0000421400000000, -0.0000101100000000 ]  - [   0.0289141800000000, -0.0010630200000000,  0.0010630200000000 ]  - [   0.0045789400000000,  0.0001071900000000,  0.0016943200000000 ]  - [   0.0005997400000000, -0.0000968100000000,  0.0002094500000000 ]  - [   0.0004560600000000, -0.0012640600000000,  0.0012640600000000 ]  - [  -0.0033380500000000,  0.0001378000000000,  0.0004366700000000 ]  - [  -0.0003003400000000,  0.0011562500000000,  0.0008707000000000 ]  - [  -0.0005659900000000,  0.0000470800000000,  0.0019249700000000 ]  - [  -0.0033377000000000, -0.0004447600000000, -0.0001382800000000 ]  - [   0.0001749000000000,  0.0001068700000000, -0.0001068700000000 ]  - [   0.0006126100000000, -0.0002043000000000,  0.0001111000000000 ]  - [   0.0045555300000000, -0.0015010000000000, -0.0001089900000000 ]  - [   0.0009704000000000,  0.0013379200000000, -0.0013379200000000 ]  - [  -0.0012846200000000, -0.0002230800000000,  0.0006540300000000 ]  - [   0.0064440700000000, -0.0048804000000000,  0.0048804000000000 ]  - [  -0.0012846200000000, -0.0006540300000000,  0.0002230800000000 ]  - [   0.0008996300000000,  0.0002490400000000, -0.0002490400000000 ]  - [   0.0009007900000000,  0.0002506600000000, -0.0002506600000000 ]  - [  -0.0013096000000000, -0.0006676900000000,  0.0002101000000000 ]  - [   0.0064970700000000, -0.0049053100000000,  0.0049053100000000 ]  - [  -0.0013096000000000, -0.0002101000000000,  0.0006676900000000 ]  - [  -0.0868339700000000, -0.0090758000000000,  0.0090758000000000 ]  - [   0.0042378400000000, -0.0002318500000000, -0.0149522800000000 ]  - [   0.0000569500000000,  0.0000526900000000,  0.0004015800000000 ]  - [  -0.0026196600000000,  0.0002103600000000, -0.0002103600000000 ]  - [  -0.0008403100000000, -0.0000658000000000,  0.0000658000000000 ]  - [   0.0000569500000000, -0.0004015800000000, -0.0000526900000000 ]  - [   0.0042378400000000,  0.0149522800000000,  0.0002318500000000 ]  - [  -0.0026276800000000,  0.0002516000000000, -0.0002516000000000 ]  - [   0.0010641100000000, -0.0000659500000000,  0.0006549200000000 ]  - [   0.0042680800000000, -0.0002308900000000, -0.0150896900000000 ]  - [   0.0042680800000000,  0.0150896900000000,  0.0002308900000000 ]  - [   0.0015705100000000,  0.0004061700000000, -0.0004011300000000 ]  - [   0.0010641100000000, -0.0006549200000000,  0.0000659500000000 ]  - [   0.0000479300000000, -0.0004057600000000, -0.0000543200000000 ]  - [   0.0000479300000000,  0.0000543200000000,  0.0004057600000000 ]  - [   0.0015705100000000,  0.0004011300000000, -0.0004061700000000 ]