# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c903d64-b5de-4acd-a42b-fd47832d546a/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 Y2CdS4 / Fd-3m (227) / materials id 35785](https://mdr.nims.go.jp/datasets/c1697361-6d77-45c3-ab5b-d1475cd0d862)

## 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,     5.566078025000000,     5.566078025000000 ] # a  - [     5.566078025000000,     0.000000000000000,     5.566078025000000 ] # b  - [     5.566078025000000,     5.566078025000000,     0.000000000000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: S  # 3    coordinates: [  0.368199330000000,  0.368199330000000,  0.368199330000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.354597990000000,  0.881800670000000,  0.881800670000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.881800670000000,  0.881800670000000,  0.354597990000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.368199330000000,  0.895402010000000,  0.368199330000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.881800670000000,  0.354597990000000,  0.881800670000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.368199330000000,  0.368199330000000,  0.895402010000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.881800670000000,  0.881800670000000,  0.881800670000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.895402010000000,  0.368199330000000,  0.368199330000000 ]    mass: 32.065000  - symbol: Y  # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 88.905850  - symbol: Y  # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [    -0.089829858251044,     0.089829858251044,     0.089829858251044 ] # a*  - [     0.089829858251044,    -0.089829858251044,     0.089829858251044 ] # b*  - [     0.089829858251044,     0.089829858251044,    -0.089829858251044 ] # c*unit_cell:  lattice:  - [    11.132156050000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.132156050000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.132156050000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.868199330000000,  0.868199330000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.381800670000000,  0.118199330000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.618199330000000,  0.118199330000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.131800670000000,  0.868199330000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.618199330000000,  0.881800670000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.131800670000000,  0.631800670000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.881800670000000,  0.881800670000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.368199330000000,  0.631800670000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.868199330000000,  0.368199330000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 18    coordinates: [  0.381800670000000,  0.618199330000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.618199330000000,  0.618199330000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 20    coordinates: [  0.131800670000000,  0.368199330000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 21    coordinates: [  0.618199330000000,  0.381800670000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.131800670000000,  0.131800670000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.881800670000000,  0.381800670000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.368199330000000,  0.131800670000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.368199330000000,  0.868199330000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.881800670000000,  0.118199330000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 27    coordinates: [  0.118199330000000,  0.118199330000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.631800670000000,  0.868199330000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 29    coordinates: [  0.118199330000000,  0.881800670000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.631800670000000,  0.631800670000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 31    coordinates: [  0.381800670000000,  0.881800670000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.868199330000000,  0.631800670000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.368199330000000,  0.368199330000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.881800670000000,  0.618199330000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.118199330000000,  0.618199330000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.631800670000000,  0.368199330000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.118199330000000,  0.381800670000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.631800670000000,  0.131800670000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.381800670000000,  0.381800670000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.868199330000000,  0.131800670000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Y  # 41    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 45    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 46    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 47    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 48    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 49    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 50    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 56    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 44supercell:  lattice:  - [    11.132156050000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.132156050000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.132156050000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.868199330000000,  0.868199330000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.381800670000000,  0.118199330000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.618199330000000,  0.118199330000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.131800670000000,  0.868199330000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.618199330000000,  0.881800670000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.131800670000000,  0.631800670000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.881800670000000,  0.881800670000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.368199330000000,  0.631800670000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.868199330000000,  0.368199330000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 18    coordinates: [  0.381800670000000,  0.618199330000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.618199330000000,  0.618199330000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 20    coordinates: [  0.131800670000000,  0.368199330000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 21    coordinates: [  0.618199330000000,  0.381800670000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.131800670000000,  0.131800670000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.881800670000000,  0.381800670000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.368199330000000,  0.131800670000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.368199330000000,  0.868199330000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.881800670000000,  0.118199330000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 27    coordinates: [  0.118199330000000,  0.118199330000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.631800670000000,  0.868199330000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 29    coordinates: [  0.118199330000000,  0.881800670000000,  0.118199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.631800670000000,  0.631800670000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 31    coordinates: [  0.381800670000000,  0.881800670000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.868199330000000,  0.631800670000000,  0.131800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.368199330000000,  0.368199330000000,  0.368199330000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.881800670000000,  0.618199330000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.118199330000000,  0.618199330000000,  0.381800670000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.631800670000000,  0.368199330000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.118199330000000,  0.381800670000000,  0.618199330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.631800670000000,  0.131800670000000,  0.868199330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.381800670000000,  0.381800670000000,  0.881800670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.868199330000000,  0.131800670000000,  0.631800670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Y  # 41    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 45    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 46    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 47    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 48    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 49    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 50    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 44  - symbol: Y  # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 56    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0502083600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002427500000000,  0.0005180700000000, -0.0005180700000000 ]  - [  -0.0021118900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002427500000000, -0.0005180700000000,  0.0005180700000000 ]  - [   0.0012729500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002433700000000, -0.0005142600000000, -0.0005142600000000 ]  - [   0.0012729500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002433700000000,  0.0005142600000000,  0.0005142600000000 ]  - [   0.0011331600000000, -0.0006102800000000, -0.0004914200000000 ]  - [  -0.0011227800000000,  0.0008469900000000,  0.0001995500000000 ]  - [   0.0004140900000000,  0.0011165000000000, -0.0011165000000000 ]  - [  -0.0022832200000000, -0.0004147900000000,  0.0004147900000000 ]  - [   0.0098301000000000, -0.0094351200000000,  0.0094351200000000 ]  - [  -0.0022832200000000,  0.0004147900000000, -0.0004147900000000 ]  - [   0.0100100400000000,  0.0098031900000000,  0.0098031900000000 ]  - [  -0.0022751100000000, -0.0004156700000000, -0.0004156700000000 ]  - [   0.0011331600000000, -0.0004914200000000, -0.0006102800000000 ]  - [  -0.0011227800000000,  0.0001995500000000,  0.0008469900000000 ]  - [   0.0098301000000000,  0.0094351200000000, -0.0094351200000000 ]  - [  -0.0005684800000000, -0.0000077700000000,  0.0000077700000000 ]  - [   0.0004140900000000, -0.0011165000000000,  0.0011165000000000 ]  - [  -0.0005684800000000,  0.0000077700000000, -0.0000077700000000 ]  - [   0.0004108600000000,  0.0011162500000000,  0.0011162500000000 ]  - [  -0.0005666700000000, -0.0000095600000000, -0.0000095600000000 ]  - [  -0.0022751100000000,  0.0004156700000000,  0.0004156700000000 ]  - [   0.0004108600000000, -0.0011162500000000, -0.0011162500000000 ]  - [  -0.0011191400000000, -0.0008450900000000,  0.0001965700000000 ]  - [   0.0011308300000000,  0.0006127300000000, -0.0004922800000000 ]  - [  -0.0011191400000000,  0.0001965700000000, -0.0008450900000000 ]  - [   0.0011308300000000, -0.0006127300000000,  0.0004922800000000 ]  - [  -0.0011227800000000, -0.0001995500000000, -0.0008469900000000 ]  - [   0.0011331600000000,  0.0006102800000000,  0.0004914200000000 ]  - [  -0.0005666700000000,  0.0000095600000000,  0.0000095600000000 ]  - [   0.0100100400000000, -0.0098031900000000, -0.0098031900000000 ]  - [  -0.0011191400000000, -0.0001965700000000,  0.0008450900000000 ]  - [   0.0011308300000000,  0.0004922800000000, -0.0006127300000000 ]  - [  -0.0011191400000000,  0.0008450900000000, -0.0001965700000000 ]  - [   0.0011308300000000, -0.0004922800000000,  0.0006127300000000 ]  - [  -0.0011227800000000, -0.0008469900000000, -0.0001995500000000 ]  - [   0.0011331600000000,  0.0004914200000000,  0.0006102800000000 ]  - [  -0.0012753100000000,  0.0007072100000000,  0.0048062100000000 ]  - [   0.0063551900000000, -0.0002089200000000,  0.0002089200000000 ]  - [  -0.0012697600000000,  0.0007052600000000, -0.0048006700000000 ]  - [   0.0063511000000000, -0.0002250300000000, -0.0002250300000000 ]  - [  -0.0012753100000000,  0.0048062100000000,  0.0007072100000000 ]  - [   0.0008852300000000,  0.0002553900000000, -0.0002553900000000 ]  - [  -0.0012697600000000,  0.0048006700000000, -0.0007052600000000 ]  - [   0.0008839200000000,  0.0002532000000000,  0.0002532000000000 ]  - [   0.0063511000000000,  0.0002250300000000,  0.0002250300000000 ]  - [  -0.0012697600000000, -0.0007052600000000,  0.0048006700000000 ]  - [   0.0063551900000000,  0.0002089200000000, -0.0002089200000000 ]  - [  -0.0012753100000000, -0.0007072100000000, -0.0048062100000000 ]  - [   0.0008839200000000, -0.0002532000000000, -0.0002532000000000 ]  - [  -0.0012697600000000, -0.0048006700000000,  0.0007052600000000 ]  - [   0.0008852300000000, -0.0002553900000000,  0.0002553900000000 ]  - [  -0.0012753100000000, -0.0048062100000000, -0.0007072100000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0011234900000000, -0.0006092900000000,  0.0004143500000000 ]  - [   0.0100292500000000,  0.0098229600000000,  0.0098229600000000 ]  - [   0.0011234900000000,  0.0004143500000000, -0.0006092900000000 ]  - [   0.0004201100000000, -0.0001999900000000, -0.0001999900000000 ]  - [  -0.0022740600000000, -0.0004862700000000, -0.0004862700000000 ]  - [  -0.0011189100000000,  0.0011102200000000, -0.0008430000000000 ]  - [  -0.0005652600000000,  0.0000079100000000,  0.0000079100000000 ]  - [  -0.0011189100000000, -0.0008430000000000,  0.0011102200000000 ]  - [  -0.0656159900000000, -0.0150912200000000, -0.0150912200000000 ]  - [   0.0005730000000000, -0.0002248100000000, -0.0002248100000000 ]  - [   0.0017957100000000, -0.0033517000000000, -0.0004797100000000 ]  - [   0.0039753500000000, -0.0010356500000000,  0.0030875000000000 ]  - [   0.0017957100000000, -0.0004797100000000, -0.0033517000000000 ]  - [   0.0001466100000000, -0.0003432500000000,  0.0002720300000000 ]  - [   0.0001030000000000,  0.0001234400000000, -0.0005326200000000 ]  - [   0.0008074000000000,  0.0000013200000000, -0.0002692200000000 ]  - [  -0.0002398400000000,  0.0002339700000000,  0.0002339700000000 ]  - [   0.0005734700000000,  0.0001654600000000,  0.0001654600000000 ]  - [   0.0000136800000000,  0.0002455100000000,  0.0002262900000000 ]  - [   0.0001466100000000,  0.0002720300000000, -0.0003432500000000 ]  - [   0.0000136800000000,  0.0002262900000000,  0.0002455100000000 ]  - [   0.0039753500000000,  0.0030875000000000, -0.0010356500000000 ]  - [   0.0001030000000000, -0.0005326200000000,  0.0001234400000000 ]  - [   0.0008074000000000, -0.0002692200000000,  0.0000013200000000 ]  - [   0.0014682500000000,  0.0002327000000000,  0.0002247700000000 ]  - [  -0.0008474400000000,  0.0004725400000000, -0.0002710400000000 ]  - [   0.0000080300000000,  0.0002467100000000, -0.0001673700000000 ]  - [   0.0020345600000000, -0.0001779500000000,  0.0048192900000000 ]  - [   0.0017997700000000,  0.0002789400000000, -0.0023209500000000 ]  - [   0.0020345600000000,  0.0048192900000000, -0.0001779500000000 ]  - [   0.0075799400000000, -0.0005516900000000, -0.0005516900000000 ]  - [  -0.0021005100000000,  0.0001972300000000,  0.0001972300000000 ]  - [   0.0014682500000000,  0.0002247700000000,  0.0002327000000000 ]  - [  -0.0008474400000000, -0.0002710400000000,  0.0004725400000000 ]  - [   0.0017997700000000, -0.0023209500000000,  0.0002789400000000 ]  - [  -0.0004328100000000, -0.0000031600000000, -0.0003398900000000 ]  - [   0.0000080300000000, -0.0001673700000000,  0.0002467100000000 ]  - [  -0.0004328100000000, -0.0003398900000000, -0.0000031600000000 ]  - [   0.0002422400000000,  0.0000744600000000,  0.0000744600000000 ]  - [  -0.0007422100000000,  0.0010200600000000,  0.0010200600000000 ]  - [   0.0271906800000000,  0.0015610800000000,  0.0015610800000000 ]  - [  -0.0032377000000000, -0.0002025100000000,  0.0017127500000000 ]  - [   0.0047618900000000,  0.0010928100000000,  0.0001640000000000 ]  - [  -0.0002873100000000,  0.0013115700000000, -0.0008756000000000 ]  - [   0.0001625600000000, -0.0000064900000000, -0.0000064900000000 ]  - [  -0.0005376300000000, -0.0000382600000000, -0.0000880800000000 ]  - [   0.0005829100000000, -0.0000175600000000, -0.0004090700000000 ]  - [  -0.0002873100000000, -0.0008756000000000,  0.0013115700000000 ]  - [  -0.0004292500000000,  0.0000857000000000, -0.0001530300000000 ]  - [   0.0047618900000000,  0.0001640000000000,  0.0010928100000000 ]  - [  -0.0005376300000000, -0.0000880800000000, -0.0000382600000000 ]  - [   0.0004106800000000, -0.0012473500000000, -0.0012473500000000 ]  - [  -0.0004292500000000, -0.0001530300000000,  0.0000857000000000 ]  - [   0.0005829100000000, -0.0004090700000000, -0.0000175600000000 ]  - [  -0.0032377000000000,  0.0017127500000000, -0.0002025100000000 ]  - [   0.0008967300000000,  0.0011311400000000,  0.0011311400000000 ]- atom:    9  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0011413800000000,  0.0006126600000000, -0.0004160600000000 ]  - [  -0.0098111200000000, -0.0094155300000000, -0.0094155300000000 ]  - [  -0.0011413800000000, -0.0004160600000000,  0.0006126600000000 ]  - [  -0.0004056700000000,  0.0001955900000000,  0.0001955900000000 ]  - [   0.0022824600000000,  0.0004975000000000,  0.0004975000000000 ]  - [   0.0011221800000000, -0.0011227800000000,  0.0008494500000000 ]  - [   0.0005698700000000, -0.0000088800000000, -0.0000088800000000 ]  - [   0.0011221800000000,  0.0008494500000000, -0.0011227800000000 ]  - [   0.0671698900000000,  0.0145114100000000,  0.0145114100000000 ]  - [  -0.0005736300000000,  0.0002288900000000,  0.0002288900000000 ]  - [  -0.0017958500000000,  0.0033866100000000,  0.0004810200000000 ]  - [  -0.0039682500000000,  0.0010243700000000, -0.0030596500000000 ]  - [  -0.0017958500000000,  0.0004810200000000,  0.0033866100000000 ]  - [  -0.0001535600000000,  0.0003403700000000, -0.0002693200000000 ]  - [  -0.0001070600000000, -0.0001254000000000,  0.0005766300000000 ]  - [  -0.0008115600000000, -0.0000038300000000,  0.0002722500000000 ]  - [   0.0002440300000000, -0.0002331600000000, -0.0002331600000000 ]  - [  -0.0005732000000000, -0.0001681400000000, -0.0001681400000000 ]  - [  -0.0000081100000000, -0.0002465700000000, -0.0002273800000000 ]  - [  -0.0001535600000000, -0.0002693200000000,  0.0003403700000000 ]  - [  -0.0000081100000000, -0.0002273800000000, -0.0002465700000000 ]  - [  -0.0039682500000000, -0.0030596500000000,  0.0010243700000000 ]  - [  -0.0001070600000000,  0.0005766300000000, -0.0001254000000000 ]  - [  -0.0008115600000000,  0.0002722500000000, -0.0000038300000000 ]  - [  -0.0014738700000000, -0.0002344900000000, -0.0002246000000000 ]  - [   0.0008416300000000, -0.0004883000000000,  0.0002836800000000 ]  - [  -0.0000136900000000, -0.0002453800000000,  0.0001661700000000 ]  - [  -0.0020507400000000,  0.0001868800000000, -0.0048760700000000 ]  - [  -0.0017921000000000, -0.0002758000000000,  0.0022881200000000 ]  - [  -0.0020507400000000, -0.0048760700000000,  0.0001868800000000 ]  - [  -0.0076647500000000,  0.0005572900000000,  0.0005572900000000 ]  - [   0.0021105700000000, -0.0001673200000000, -0.0001673200000000 ]  - [  -0.0014738700000000, -0.0002246000000000, -0.0002344900000000 ]  - [   0.0008416300000000,  0.0002836800000000, -0.0004883000000000 ]  - [  -0.0017921000000000,  0.0022881200000000, -0.0002758000000000 ]  - [   0.0004405700000000,  0.0000019500000000,  0.0003437600000000 ]  - [  -0.0000136900000000,  0.0001661700000000, -0.0002453800000000 ]  - [   0.0004405700000000,  0.0003437600000000,  0.0000019500000000 ]  - [  -0.0002424300000000, -0.0000758800000000, -0.0000758800000000 ]  - [   0.0007602500000000, -0.0010399600000000, -0.0010399600000000 ]  - [  -0.0288455000000000, -0.0015526500000000, -0.0015526500000000 ]  - [   0.0032451600000000,  0.0002030600000000, -0.0017304900000000 ]  - [  -0.0047895300000000, -0.0009741500000000, -0.0001486000000000 ]  - [   0.0003023900000000, -0.0013098700000000,  0.0008712200000000 ]  - [  -0.0001694300000000,  0.0000050600000000,  0.0000050600000000 ]  - [   0.0005389600000000,  0.0000381100000000,  0.0000930000000000 ]  - [  -0.0005854100000000,  0.0000210100000000,  0.0004135300000000 ]  - [   0.0003023900000000,  0.0008712200000000, -0.0013098700000000 ]  - [   0.0004460100000000, -0.0000855100000000,  0.0001575900000000 ]  - [  -0.0047895300000000, -0.0001486000000000, -0.0009741500000000 ]  - [   0.0005389600000000,  0.0000930000000000,  0.0000381100000000 ]  - [  -0.0004281300000000,  0.0012569200000000,  0.0012569200000000 ]  - [   0.0004460100000000,  0.0001575900000000, -0.0000855100000000 ]  - [  -0.0005854100000000,  0.0004135300000000,  0.0000210100000000 ]  - [   0.0032451600000000, -0.0017304900000000,  0.0002030600000000 ]  - [  -0.0009148000000000, -0.0011383400000000, -0.0011383400000000 ]- atom:   41  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0012845500000000,  0.0007126700000000,  0.0002111000000000 ]  - [   0.0063809000000000,  0.0048159000000000,  0.0048159000000000 ]  - [  -0.0012845500000000,  0.0002111000000000,  0.0007126700000000 ]  - [   0.0008847500000000, -0.0002546900000000, -0.0002546900000000 ]  - [   0.0063276600000000,  0.0047905500000000,  0.0047905500000000 ]  - [  -0.0012592700000000,  0.0006989500000000,  0.0002229600000000 ]  - [   0.0008836900000000, -0.0002530700000000, -0.0002530700000000 ]  - [  -0.0012592700000000,  0.0002229600000000,  0.0006989500000000 ]  - [   0.0288791600000000,  0.0010125400000000,  0.0010125400000000 ]  - [   0.0004144000000000,  0.0012468900000000,  0.0012468900000000 ]  - [   0.0047679700000000,  0.0014707000000000, -0.0001610900000000 ]  - [  -0.0032448700000000,  0.0004118300000000, -0.0001596600000000 ]  - [   0.0047679700000000, -0.0001610900000000,  0.0014707000000000 ]  - [  -0.0005388500000000, -0.0000056100000000,  0.0000382500000000 ]  - [  -0.0004343900000000, -0.0000189600000000,  0.0017311600000000 ]  - [  -0.0002989400000000, -0.0011297900000000,  0.0008697900000000 ]  - [   0.0001686000000000, -0.0000904300000000, -0.0000904300000000 ]  - [   0.0008988600000000, -0.0013057000000000, -0.0013057000000000 ]  - [   0.0005821400000000,  0.0000823200000000,  0.0002013500000000 ]  - [  -0.0005388500000000,  0.0000382500000000, -0.0000056100000000 ]  - [   0.0005821400000000,  0.0002013500000000,  0.0000823200000000 ]  - [  -0.0032448700000000, -0.0001596600000000,  0.0004118300000000 ]  - [  -0.0004343900000000,  0.0017311600000000, -0.0000189600000000 ]  - [  -0.0002989400000000,  0.0008697900000000, -0.0011297900000000 ]  - [  -0.0004398000000000, -0.0000194500000000,  0.0017120600000000 ]  - [  -0.0002903000000000, -0.0011396800000000,  0.0008770300000000 ]  - [  -0.0005373900000000, -0.0000059700000000,  0.0000381900000000 ]  - [   0.0047843500000000, -0.0001516300000000,  0.0016432000000000 ]  - [  -0.0032369300000000,  0.0004108700000000, -0.0001509600000000 ]  - [   0.0047843500000000,  0.0016432000000000, -0.0001516300000000 ]  - [   0.0271594300000000,  0.0010533000000000,  0.0010533000000000 ]  - [   0.0004250200000000,  0.0012573900000000,  0.0012573900000000 ]  - [  -0.0004398000000000,  0.0017120600000000, -0.0000194500000000 ]  - [  -0.0002903000000000,  0.0008770300000000, -0.0011396800000000 ]  - [  -0.0032369300000000, -0.0001509600000000,  0.0004108700000000 ]  - [   0.0005865400000000,  0.0002042500000000,  0.0000887600000000 ]  - [  -0.0005373900000000,  0.0000381900000000, -0.0000059700000000 ]  - [   0.0005865400000000,  0.0000887600000000,  0.0002042500000000 ]  - [   0.0001638500000000, -0.0000906200000000, -0.0000906200000000 ]  - [   0.0009134500000000, -0.0013157200000000, -0.0013157200000000 ]  - [  -0.0869324700000000,  0.0089562800000000,  0.0089562800000000 ]  - [   0.0039758000000000,  0.0002119500000000, -0.0144619500000000 ]  - [   0.0040038600000000, -0.0145983500000000,  0.0002105900000000 ]  - [   0.0015062000000000, -0.0003777300000000, -0.0003722500000000 ]  - [  -0.0008111300000000,  0.0000862600000000,  0.0000862600000000 ]  - [   0.0000743700000000,  0.0003733300000000, -0.0001198900000000 ]  - [   0.0000650300000000, -0.0001217000000000,  0.0003768900000000 ]  - [   0.0015062000000000, -0.0003722500000000, -0.0003777300000000 ]  - [   0.0008383900000000,  0.0000862700000000,  0.0006235600000000 ]  - [   0.0040038600000000,  0.0002105900000000, -0.0145983500000000 ]  - [   0.0000743700000000, -0.0001198900000000,  0.0003733300000000 ]  - [  -0.0024934500000000, -0.0001913200000000, -0.0001913200000000 ]  - [   0.0008383900000000,  0.0006235600000000,  0.0000862700000000 ]  - [   0.0000650300000000,  0.0003768900000000, -0.0001217000000000 ]  - [   0.0039758000000000, -0.0144619500000000,  0.0002119500000000 ]  - [  -0.0025014400000000, -0.0002309400000000, -0.0002309400000000 ]