# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/265a378b-94e9-4cac-b026-ebc3e14c0230/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 Ge19(AsI)4 / P-43n (218) / materials id 27626](https://mdr.nims.go.jp/datasets/bb952a6f-acba-4304-9782-932169e8150b)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.630715560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.630715560000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.630715560000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.002669850000000,  0.117087040000000,  0.310191560000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.497330150000000,  0.810191560000000,  0.382912960000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.497330150000000,  0.189808440000000,  0.617087040000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.189808440000000,  0.382912960000000,  0.502669850000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.810191560000000,  0.382912960000000,  0.497330150000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.617087040000000,  0.497330150000000,  0.189808440000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.382912960000000,  0.502669850000000,  0.189808440000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.310191560000000,  0.002669850000000,  0.117087040000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.117087040000000,  0.310191560000000,  0.002669850000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.882912960000000,  0.689808440000000,  0.002669850000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.310191560000000,  0.997330150000000,  0.882912960000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.882912960000000,  0.310191560000000,  0.997330150000000 ]    mass: 72.640000  - symbol: Ge # 13    coordinates: [  0.689808440000000,  0.997330150000000,  0.117087040000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.689808440000000,  0.002669850000000,  0.882912960000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.117087040000000,  0.689808440000000,  0.997330150000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.002669850000000,  0.882912960000000,  0.689808440000000 ]    mass: 72.640000  - symbol: Ge # 17    coordinates: [  0.997330150000000,  0.117087040000000,  0.689808440000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.997330150000000,  0.882912960000000,  0.310191560000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.382912960000000,  0.497330150000000,  0.810191560000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.617087040000000,  0.502669850000000,  0.810191560000000 ]    mass: 72.640000  - symbol: Ge # 21    coordinates: [  0.189808440000000,  0.617087040000000,  0.497330150000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.810191560000000,  0.617087040000000,  0.502669850000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.502669850000000,  0.189808440000000,  0.382912960000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.502669850000000,  0.810191560000000,  0.617087040000000 ]    mass: 72.640000  - symbol: Ge # 25    coordinates: [  0.182370800000000,  0.182370800000000,  0.182370800000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.317629200000000,  0.682370800000000,  0.317629200000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.317629200000000,  0.317629200000000,  0.682370800000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.682370800000000,  0.317629200000000,  0.317629200000000 ]    mass: 72.640000  - symbol: Ge # 29    coordinates: [  0.817629200000000,  0.817629200000000,  0.182370800000000 ]    mass: 72.640000  - symbol: Ge # 30    coordinates: [  0.182370800000000,  0.817629200000000,  0.817629200000000 ]    mass: 72.640000  - symbol: Ge # 31    coordinates: [  0.817629200000000,  0.182370800000000,  0.817629200000000 ]    mass: 72.640000  - symbol: Ge # 32    coordinates: [  0.682370800000000,  0.682370800000000,  0.682370800000000 ]    mass: 72.640000  - symbol: Ge # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: As # 39    coordinates: [  0.815799350000000,  0.815799350000000,  0.815799350000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.684200650000000,  0.315799350000000,  0.684200650000000 ]    mass: 74.921600  - symbol: As # 41    coordinates: [  0.684200650000000,  0.684200650000000,  0.315799350000000 ]    mass: 74.921600  - symbol: As # 42    coordinates: [  0.315799350000000,  0.684200650000000,  0.684200650000000 ]    mass: 74.921600  - symbol: As # 43    coordinates: [  0.184200650000000,  0.184200650000000,  0.815799350000000 ]    mass: 74.921600  - symbol: As # 44    coordinates: [  0.815799350000000,  0.184200650000000,  0.184200650000000 ]    mass: 74.921600  - symbol: As # 45    coordinates: [  0.184200650000000,  0.815799350000000,  0.184200650000000 ]    mass: 74.921600  - symbol: As # 46    coordinates: [  0.315799350000000,  0.315799350000000,  0.315799350000000 ]    mass: 74.921600  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 51    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.094067045097386,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094067045097386,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.094067045097386 ] # c*unit_cell:  lattice:  - [    10.630715560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.630715560000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.630715560000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.002669850000000,  0.117087040000000,  0.310191560000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.497330150000000,  0.810191560000000,  0.382912960000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.497330150000000,  0.189808440000000,  0.617087040000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.189808440000000,  0.382912960000000,  0.502669850000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.810191560000000,  0.382912960000000,  0.497330150000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.617087040000000,  0.497330150000000,  0.189808440000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.382912960000000,  0.502669850000000,  0.189808440000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.310191560000000,  0.002669850000000,  0.117087040000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.117087040000000,  0.310191560000000,  0.002669850000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.882912960000000,  0.689808440000000,  0.002669850000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.310191560000000,  0.997330150000000,  0.882912960000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.882912960000000,  0.310191560000000,  0.997330150000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.689808440000000,  0.997330150000000,  0.117087040000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.689808440000000,  0.002669850000000,  0.882912960000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.117087040000000,  0.689808440000000,  0.997330150000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.002669850000000,  0.882912960000000,  0.689808440000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.997330150000000,  0.117087040000000,  0.689808440000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.997330150000000,  0.882912960000000,  0.310191560000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.382912960000000,  0.497330150000000,  0.810191560000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.617087040000000,  0.502669850000000,  0.810191560000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.189808440000000,  0.617087040000000,  0.497330150000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.810191560000000,  0.617087040000000,  0.502669850000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.502669850000000,  0.189808440000000,  0.382912960000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.502669850000000,  0.810191560000000,  0.617087040000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.182370800000000,  0.182370800000000,  0.182370800000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.317629200000000,  0.682370800000000,  0.317629200000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.317629200000000,  0.317629200000000,  0.682370800000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.682370800000000,  0.317629200000000,  0.317629200000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.817629200000000,  0.817629200000000,  0.182370800000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.182370800000000,  0.817629200000000,  0.817629200000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.817629200000000,  0.182370800000000,  0.817629200000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.682370800000000,  0.682370800000000,  0.682370800000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 38  - symbol: As # 39    coordinates: [  0.815799350000000,  0.815799350000000,  0.815799350000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.684200650000000,  0.315799350000000,  0.684200650000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.684200650000000,  0.684200650000000,  0.315799350000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.315799350000000,  0.684200650000000,  0.684200650000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 43    coordinates: [  0.184200650000000,  0.184200650000000,  0.815799350000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.815799350000000,  0.184200650000000,  0.184200650000000 ]    mass: 74.921600    reduced_to: 44  - symbol: As # 45    coordinates: [  0.184200650000000,  0.815799350000000,  0.184200650000000 ]    mass: 74.921600    reduced_to: 45  - symbol: As # 46    coordinates: [  0.315799350000000,  0.315799350000000,  0.315799350000000 ]    mass: 74.921600    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 54supercell:  lattice:  - [    10.630715560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.630715560000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.630715560000001 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.002669850000000,  0.117087040000000,  0.310191560000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.497330150000000,  0.810191560000000,  0.382912960000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.497330150000000,  0.189808440000000,  0.617087040000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.189808440000000,  0.382912960000000,  0.502669850000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.810191560000000,  0.382912960000000,  0.497330150000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.617087040000000,  0.497330150000000,  0.189808440000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.382912960000000,  0.502669850000000,  0.189808440000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.310191560000000,  0.002669850000000,  0.117087040000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.117087040000000,  0.310191560000000,  0.002669850000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.882912960000000,  0.689808440000000,  0.002669850000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.310191560000000,  0.997330150000000,  0.882912960000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.882912960000000,  0.310191560000000,  0.997330150000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.689808440000000,  0.997330150000000,  0.117087040000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.689808440000000,  0.002669850000000,  0.882912960000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.117087040000000,  0.689808440000000,  0.997330150000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.002669850000000,  0.882912960000000,  0.689808440000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.997330150000000,  0.117087040000000,  0.689808440000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.997330150000000,  0.882912960000000,  0.310191560000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.382912960000000,  0.497330150000000,  0.810191560000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.617087040000000,  0.502669850000000,  0.810191560000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.189808440000000,  0.617087040000000,  0.497330150000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.810191560000000,  0.617087040000000,  0.502669850000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.502669850000000,  0.189808440000000,  0.382912960000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.502669850000000,  0.810191560000000,  0.617087040000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Ge # 25    coordinates: [  0.182370800000000,  0.182370800000000,  0.182370800000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.317629200000000,  0.682370800000000,  0.317629200000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.317629200000000,  0.317629200000000,  0.682370800000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.682370800000000,  0.317629200000000,  0.317629200000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.817629200000000,  0.817629200000000,  0.182370800000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.182370800000000,  0.817629200000000,  0.817629200000000 ]    mass: 72.640000    reduced_to: 30  - symbol: Ge # 31    coordinates: [  0.817629200000000,  0.182370800000000,  0.817629200000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.682370800000000,  0.682370800000000,  0.682370800000000 ]    mass: 72.640000    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 38  - symbol: As # 39    coordinates: [  0.815799350000000,  0.815799350000000,  0.815799350000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.684200650000000,  0.315799350000000,  0.684200650000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.684200650000000,  0.684200650000000,  0.315799350000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.315799350000000,  0.684200650000000,  0.684200650000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 43    coordinates: [  0.184200650000000,  0.184200650000000,  0.815799350000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.815799350000000,  0.184200650000000,  0.184200650000000 ]    mass: 74.921600    reduced_to: 44  - symbol: As # 45    coordinates: [  0.184200650000000,  0.815799350000000,  0.184200650000000 ]    mass: 74.921600    reduced_to: 45  - symbol: As # 46    coordinates: [  0.315799350000000,  0.315799350000000,  0.315799350000000 ]    mass: 74.921600    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 54displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0924341400000000, -0.0072488500000000,  0.0126869600000000 ]  - [   0.0001157000000000, -0.0002452900000000, -0.0000791900000000 ]  - [   0.0001148600000000,  0.0002657500000000, -0.0000385800000000 ]  - [  -0.0009880900000000,  0.0010696000000000,  0.0022349600000000 ]  - [  -0.0017029400000000, -0.0008175900000000, -0.0022398100000000 ]  - [  -0.0000773000000000, -0.0005988700000000,  0.0005241300000000 ]  - [   0.0001403800000000,  0.0005965600000000, -0.0002599900000000 ]  - [   0.0010026400000000, -0.0010544100000000, -0.0008070900000000 ]  - [  -0.0031303700000000,  0.0009190200000000, -0.0010491000000000 ]  - [   0.0002339200000000, -0.0001029600000000, -0.0000584200000000 ]  - [  -0.0001540700000000,  0.0000602100000000,  0.0002573500000000 ]  - [  -0.0046156500000000, -0.0025285600000000,  0.0030331000000000 ]  - [   0.0019783700000000,  0.0030594900000000,  0.0005826000000000 ]  - [  -0.0000336500000000, -0.0000453100000000,  0.0000719500000000 ]  - [  -0.0000781300000000,  0.0002096600000000,  0.0000385700000000 ]  - [  -0.0002771600000000, -0.0000835800000000,  0.0001774800000000 ]  - [  -0.0008701700000000, -0.0000160900000000, -0.0000052600000000 ]  - [   0.0018044500000000,  0.0023075700000000, -0.0000524600000000 ]  - [   0.0001982500000000, -0.0003762200000000, -0.0001904300000000 ]  - [  -0.0000223000000000,  0.0003511000000000,  0.0000450100000000 ]  - [   0.0001812500000000, -0.0005035900000000, -0.0000124100000000 ]  - [   0.0000629900000000,  0.0003951400000000,  0.0001959100000000 ]  - [   0.0011706200000000,  0.0001331800000000,  0.0000697400000000 ]  - [   0.0005834400000000, -0.0002327600000000, -0.0000891100000000 ]  - [   0.0461274900000000,  0.0149368400000000, -0.0309768800000000 ]  - [   0.0001481400000000, -0.0002518100000000, -0.0001760100000000 ]  - [   0.0005989400000000,  0.0007599900000000, -0.0002524200000000 ]  - [   0.0016300700000000, -0.0014657700000000, -0.0020969100000000 ]  - [  -0.0003637400000000,  0.0022844700000000, -0.0005667300000000 ]  - [  -0.0003394200000000, -0.0000279300000000,  0.0003907500000000 ]  - [   0.0007852200000000,  0.0004827800000000,  0.0000470500000000 ]  - [  -0.0001342200000000, -0.0001053900000000, -0.0001126100000000 ]  - [   0.0040610800000000, -0.0006612100000000, -0.0007536100000000 ]  - [   0.0005019700000000, -0.0000016100000000, -0.0000919400000000 ]  - [   0.0005069300000000,  0.0001034600000000,  0.0001430000000000 ]  - [   0.0009195700000000, -0.0003621200000000, -0.0005839000000000 ]  - [   0.0008445200000000,  0.0001395200000000,  0.0005025500000000 ]  - [   0.0006247900000000, -0.0000709200000000, -0.0000805400000000 ]  - [  -0.0001206600000000,  0.0001471500000000, -0.0001747100000000 ]  - [   0.0004568300000000, -0.0004509400000000, -0.0001215200000000 ]  - [   0.0001190800000000,  0.0001336900000000,  0.0002993900000000 ]  - [   0.0000286900000000, -0.0001039000000000, -0.0000462100000000 ]  - [   0.0007315900000000, -0.0003785800000000,  0.0005575600000000 ]  - [   0.0363538900000000, -0.0097300300000000,  0.0194322300000000 ]  - [   0.0002770200000000, -0.0022650800000000, -0.0000816800000000 ]  - [   0.0009723300000000,  0.0007209800000000,  0.0007022200000000 ]  - [   0.0001068100000000, -0.0000536700000000, -0.0000122700000000 ]  - [  -0.0002487600000000, -0.0000809800000000, -0.0000232900000000 ]  - [  -0.0005094600000000,  0.0000457100000000, -0.0001968600000000 ]  - [   0.0004682400000000,  0.0004600200000000, -0.0002330200000000 ]  - [   0.0015470200000000,  0.0001974300000000, -0.0007002000000000 ]  - [   0.0004802100000000, -0.0000112400000000, -0.0001143700000000 ]  - [   0.0000320000000000,  0.0000828600000000,  0.0002570200000000 ]  - [   0.0001909300000000,  0.0000130600000000,  0.0000280400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0926389100000000,  0.0059573900000000, -0.0106005000000000 ]  - [  -0.0004062300000000, -0.0000576300000000,  0.0002293100000000 ]  - [  -0.0004072400000000,  0.0000339300000000, -0.0001214200000000 ]  - [   0.0012861000000000, -0.0009020400000000, -0.0019353700000000 ]  - [   0.0014039200000000,  0.0009873400000000,  0.0019298200000000 ]  - [  -0.0000784100000000,  0.0003017600000000, -0.0002121900000000 ]  - [   0.0000171000000000, -0.0003046200000000,  0.0005478200000000 ]  - [  -0.0012740600000000,  0.0013577100000000,  0.0006351900000000 ]  - [   0.0029850400000000, -0.0012202600000000,  0.0013632600000000 ]  - [  -0.0000814500000000,  0.0004013400000000,  0.0003584200000000 ]  - [  -0.0001387600000000, -0.0003579000000000, -0.0000986900000000 ]  - [   0.0047586400000000,  0.0022332900000000, -0.0033504700000000 ]  - [  -0.0017064300000000, -0.0033244500000000, -0.0007625400000000 ]  - [   0.0003279600000000,  0.0003352400000000,  0.0000772100000000 ]  - [  -0.0000707600000000,  0.0000910700000000, -0.0003427900000000 ]  - [   0.0005638800000000,  0.0002296700000000,  0.0001203800000000 ]  - [   0.0005807900000000, -0.0001529600000000,  0.0003170600000000 ]  - [  -0.0020687800000000, -0.0019075900000000, -0.0003124200000000 ]  - [  -0.0000419100000000,  0.0000823500000000, -0.0001131300000000 ]  - [  -0.0001316500000000, -0.0000592600000000, -0.0003284100000000 ]  - [   0.0001247400000000,  0.0003514900000000, -0.0002970400000000 ]  - [  -0.0003758400000000, -0.0005481900000000,  0.0001247600000000 ]  - [  -0.0008749600000000,  0.0001727900000000,  0.0000691400000000 ]  - [  -0.0002902400000000, -0.0000731200000000, -0.0000521700000000 ]  - [  -0.0454710000000000, -0.0147833500000000,  0.0295343400000000 ]  - [   0.0002315000000000, -0.0001265100000000,  0.0005539000000000 ]  - [  -0.0002169500000000, -0.0003773800000000, -0.0000892100000000 ]  - [  -0.0020401700000000,  0.0018524200000000,  0.0024370400000000 ]  - [   0.0007441400000000, -0.0019181400000000,  0.0002135600000000 ]  - [  -0.0000376100000000,  0.0004094600000000, -0.0000055000000000 ]  - [  -0.0004050400000000, -0.0008590600000000,  0.0003377500000000 ]  - [  -0.0002372200000000, -0.0002712400000000, -0.0003104100000000 ]  - [  -0.0040413700000000,  0.0005443500000000,  0.0004925600000000 ]  - [  -0.0005003200000000,  0.0000005700000000,  0.0000862900000000 ]  - [  -0.0005013300000000, -0.0001061900000000, -0.0001382600000000 ]  - [  -0.0009196800000000,  0.0003625400000000,  0.0005856800000000 ]  - [  -0.0008414700000000, -0.0001347900000000, -0.0004964700000000 ]  - [  -0.0006215600000000,  0.0000644000000000,  0.0000928000000000 ]  - [   0.0001093800000000, -0.0001601500000000,  0.0001831800000000 ]  - [  -0.0004493000000000,  0.0004376200000000,  0.0001356800000000 ]  - [  -0.0001096000000000, -0.0001211300000000, -0.0003432700000000 ]  - [  -0.0000441100000000,  0.0001115200000000,  0.0000583100000000 ]  - [  -0.0007215900000000,  0.0003847200000000, -0.0005991800000000 ]  - [  -0.0373697300000000,  0.0101844100000000, -0.0202610000000000 ]  - [  -0.0002670800000000,  0.0022297900000000,  0.0000828400000000 ]  - [  -0.0009425100000000, -0.0007134600000000, -0.0007163000000000 ]  - [  -0.0001069900000000,  0.0000624000000000,  0.0000083600000000 ]  - [   0.0002477500000000,  0.0000792200000000,  0.0000191900000000 ]  - [   0.0005059700000000, -0.0000425000000000,  0.0001819700000000 ]  - [  -0.0004849100000000, -0.0004447100000000,  0.0002053500000000 ]  - [  -0.0015502100000000, -0.0001957800000000,  0.0006962100000000 ]  - [  -0.0004778700000000,  0.0000078700000000,  0.0001085500000000 ]  - [  -0.0000308700000000, -0.0000901800000000, -0.0002715200000000 ]  - [  -0.0001906200000000, -0.0000141000000000, -0.0000276600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0063766400000000, -0.1110441200000000, -0.0154888700000000 ]  - [  -0.0001899100000000, -0.0006522900000000,  0.0001736300000000 ]  - [  -0.0003006900000000, -0.0002785800000000, -0.0001727300000000 ]  - [   0.0002151800000000,  0.0011470300000000,  0.0010583100000000 ]  - [  -0.0001964500000000,  0.0011482900000000,  0.0008426400000000 ]  - [  -0.0001929600000000, -0.0000838300000000,  0.0004814200000000 ]  - [   0.0001930100000000,  0.0001489800000000,  0.0005078800000000 ]  - [  -0.0015160000000000, -0.0029215500000000,  0.0009881000000000 ]  - [   0.0009810000000000,  0.0005742700000000, -0.0005721500000000 ]  - [  -0.0003910500000000,  0.0004992200000000, -0.0000327900000000 ]  - [  -0.0005564100000000,  0.0000103000000000, -0.0003848900000000 ]  - [  -0.0004103100000000,  0.0010561300000000, -0.0008327600000000 ]  - [   0.0006493500000000, -0.0048402300000000,  0.0003950400000000 ]  - [   0.0005990900000000,  0.0001452400000000, -0.0005448800000000 ]  - [   0.0005448500000000,  0.0004822600000000, -0.0001572200000000 ]  - [   0.0003032000000000, -0.0002768400000000, -0.0007323500000000 ]  - [  -0.0002162200000000, -0.0024741800000000, -0.0004631300000000 ]  - [   0.0019398000000000,  0.0617887200000000,  0.0014670500000000 ]  - [  -0.0000258400000000, -0.0000232900000000, -0.0001931500000000 ]  - [   0.0000611100000000,  0.0002029600000000, -0.0002001600000000 ]  - [  -0.0004542800000000, -0.0000685600000000,  0.0002759600000000 ]  - [   0.0004206300000000, -0.0001411400000000,  0.0006378200000000 ]  - [   0.0001477300000000,  0.0000532900000000,  0.0002165500000000 ]  - [   0.0001284300000000,  0.0000193700000000, -0.0001636000000000 ]  - [   0.0135747900000000,  0.0105822700000000, -0.0107272300000000 ]  - [   0.0002860800000000,  0.0001586300000000, -0.0004242500000000 ]  - [   0.0001856500000000,  0.0002624800000000, -0.0003912800000000 ]  - [  -0.0010896000000000,  0.0011389200000000, -0.0004116600000000 ]  - [   0.0011972800000000,  0.0002019200000000,  0.0004969200000000 ]  - [  -0.0004329300000000, -0.0001067900000000,  0.0003619800000000 ]  - [  -0.0000387300000000,  0.0004820800000000,  0.0000955500000000 ]  - [  -0.0002174300000000, -0.0002620500000000, -0.0003390600000000 ]  - [  -0.0008089300000000,  0.0253369500000000,  0.0290784600000000 ]  - [  -0.0000450000000000,  0.0010296100000000,  0.0013121000000000 ]  - [  -0.0000630900000000,  0.0002421800000000, -0.0001825700000000 ]  - [   0.0001615100000000, -0.0000112800000000, -0.0002165600000000 ]  - [  -0.0002241100000000,  0.0001427400000000, -0.0002956700000000 ]  - [   0.0001799800000000, -0.0002707000000000, -0.0007103300000000 ]  - [   0.0001024700000000, -0.0000788200000000,  0.0002694100000000 ]  - [   0.0001532600000000,  0.0001207900000000, -0.0001965300000000 ]  - [  -0.0003185500000000,  0.0002275700000000, -0.0004595600000000 ]  - [   0.0000665600000000,  0.0000835000000000,  0.0000485200000000 ]  - [   0.0001238100000000,  0.0006571300000000, -0.0004249100000000 ]  - [  -0.0096299400000000,  0.0120804000000000, -0.0068334700000000 ]  - [  -0.0006427000000000, -0.0003136600000000,  0.0006021600000000 ]  - [   0.0011444600000000,  0.0009075600000000, -0.0009004700000000 ]  - [  -0.0000135300000000, -0.0004097900000000, -0.0000026900000000 ]  - [   0.0001002100000000,  0.0012710900000000,  0.0001513900000000 ]  - [   0.0001406000000000, -0.0000392300000000,  0.0001602500000000 ]  - [   0.0008313400000000,  0.0004302800000000,  0.0005586200000000 ]  - [  -0.0000771600000000,  0.0005688000000000,  0.0001566200000000 ]  - [  -0.0000457400000000,  0.0000338300000000,  0.0003648000000000 ]  - [  -0.0000067000000000,  0.0009883200000000,  0.0014673000000000 ]  - [   0.0000495300000000,  0.0000738200000000,  0.0002864500000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0068503500000000,  0.1132607300000000,  0.0145588100000000 ]  - [  -0.0001065200000000,  0.0003567700000000, -0.0000089600000000 ]  - [   0.0000051400000000,  0.0005734100000000,  0.0000101800000000 ]  - [   0.0000975900000000, -0.0009731200000000, -0.0007450300000000 ]  - [  -0.0001171000000000, -0.0009727500000000, -0.0011301400000000 ]  - [   0.0000421700000000, -0.0002046000000000, -0.0001737600000000 ]  - [  -0.0000433600000000,  0.0001484200000000, -0.0002233600000000 ]  - [   0.0012198000000000,  0.0031944600000000, -0.0011340000000000 ]  - [  -0.0011411000000000, -0.0008674400000000,  0.0008686300000000 ]  - [   0.0005357500000000, -0.0001997100000000,  0.0003218400000000 ]  - [   0.0002547000000000, -0.0003011800000000,  0.0005419400000000 ]  - [   0.0005440300000000, -0.0013523000000000,  0.0005135500000000 ]  - [  -0.0003614800000000,  0.0045356300000000, -0.0005606400000000 ]  - [  -0.0002987300000000,  0.0001514400000000,  0.0006878600000000 ]  - [  -0.0006884100000000, -0.0001782400000000, -0.0001503400000000 ]  - [  -0.0000143800000000,  0.0004301300000000,  0.0010170900000000 ]  - [  -0.0000773600000000,  0.0023136700000000,  0.0007741300000000 ]  - [  -0.0022788000000000, -0.0639108800000000, -0.0017474400000000 ]  - [   0.0001748300000000, -0.0002621400000000, -0.0001141200000000 ]  - [  -0.0002121800000000,  0.0000925800000000, -0.0000846800000000 ]  - [   0.0007554800000000, -0.0000750800000000, -0.0005782300000000 ]  - [  -0.0007233300000000, -0.0000088700000000, -0.0003093900000000 ]  - [   0.0001465000000000,  0.0002505600000000, -0.0000684700000000 ]  - [   0.0001627600000000, -0.0003103200000000,  0.0000202200000000 ]  - [  -0.0139612400000000, -0.0111262600000000,  0.0103256600000000 ]  - [   0.0000926400000000, -0.0005318100000000,  0.0008070400000000 ]  - [   0.0001950900000000,  0.0001187500000000,  0.0000511100000000 ]  - [   0.0006951400000000, -0.0007631000000000,  0.0007836900000000 ]  - [  -0.0008240700000000,  0.0001402100000000, -0.0008379800000000 ]  - [   0.0000545600000000,  0.0004882300000000,  0.0000214800000000 ]  - [   0.0004138000000000, -0.0008516200000000,  0.0002870200000000 ]  - [  -0.0001597700000000, -0.0001128300000000, -0.0000899300000000 ]  - [   0.0007906600000000, -0.0251413100000000, -0.0284279300000000 ]  - [   0.0000418900000000, -0.0010246200000000, -0.0013051700000000 ]  - [   0.0000676500000000, -0.0002447800000000,  0.0001750200000000 ]  - [  -0.0001640400000000,  0.0000143400000000,  0.0002113700000000 ]  - [   0.0002264500000000, -0.0001365100000000,  0.0002936700000000 ]  - [  -0.0001912900000000,  0.0002416900000000,  0.0006673300000000 ]  - [  -0.0001163900000000,  0.0000658400000000, -0.0002582200000000 ]  - [  -0.0001454300000000, -0.0001351300000000,  0.0002107000000000 ]  - [   0.0003268900000000, -0.0002164900000000,  0.0004174500000000 ]  - [  -0.0000825600000000, -0.0000737600000000, -0.0000373100000000 ]  - [  -0.0001128800000000, -0.0006437400000000,  0.0003821200000000 ]  - [   0.0096060700000000, -0.0121554800000000,  0.0068556600000000 ]  - [   0.0006551500000000,  0.0002559700000000, -0.0006016100000000 ]  - [  -0.0011391200000000, -0.0009177200000000,  0.0009217700000000 ]  - [   0.0000125900000000,  0.0003924100000000,  0.0000024000000000 ]  - [  -0.0001015100000000, -0.0012686200000000, -0.0001519200000000 ]  - [  -0.0001468100000000,  0.0000407300000000, -0.0001587700000000 ]  - [  -0.0008175500000000, -0.0004377000000000, -0.0005479400000000 ]  - [   0.0000626000000000, -0.0005739500000000, -0.0001509900000000 ]  - [   0.0000448400000000, -0.0000338400000000, -0.0003591700000000 ]  - [   0.0000053400000000, -0.0009825800000000, -0.0014838100000000 ]  - [  -0.0000550800000000, -0.0000774600000000, -0.0002883800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0117365100000000, -0.0160405700000000, -0.1034740300000000 ]  - [  -0.0000294100000000, -0.0001033000000000, -0.0003446000000000 ]  - [  -0.0000532800000000,  0.0001062100000000, -0.0005815400000000 ]  - [   0.0028219200000000,  0.0001209300000000, -0.0013974700000000 ]  - [  -0.0028215500000000,  0.0001425700000000, -0.0012802200000000 ]  - [  -0.0004405200000000, -0.0005479700000000,  0.0009860400000000 ]  - [   0.0004050600000000, -0.0002248100000000,  0.0009789200000000 ]  - [  -0.0002522500000000,  0.0012145900000000,  0.0006468400000000 ]  - [  -0.0014332100000000, -0.0002505800000000,  0.0012859000000000 ]  - [   0.0004845800000000,  0.0001287900000000,  0.0001390400000000 ]  - [  -0.0001316300000000, -0.0003929500000000,  0.0004297600000000 ]  - [   0.0005591900000000, -0.0007085900000000,  0.0016883800000000 ]  - [   0.0007099500000000,  0.0022456500000000,  0.0011197200000000 ]  - [   0.0001705800000000,  0.0000863500000000,  0.0004073400000000 ]  - [  -0.0005268200000000,  0.0001705400000000, -0.0003305700000000 ]  - [   0.0001121100000000, -0.0007970800000000,  0.0002048000000000 ]  - [  -0.0003003700000000,  0.0005589000000000,  0.0026147900000000 ]  - [  -0.0002673400000000, -0.0014124200000000,  0.0033550500000000 ]  - [   0.0001188000000000, -0.0001040900000000, -0.0000325800000000 ]  - [  -0.0001333700000000,  0.0003311800000000,  0.0000356800000000 ]  - [  -0.0009355700000000,  0.0005286100000000, -0.0001196400000000 ]  - [   0.0009050400000000,  0.0004981400000000,  0.0003859200000000 ]  - [   0.0001657800000000,  0.0019581300000000, -0.0000243100000000 ]  - [   0.0000633300000000, -0.0002160700000000,  0.0000928800000000 ]  - [  -0.0304722700000000, -0.0115766200000000,  0.0251071000000000 ]  - [   0.0003225900000000, -0.0006591800000000,  0.0001356000000000 ]  - [   0.0000549600000000, -0.0000695800000000,  0.0003950000000000 ]  - [  -0.0004708400000000, -0.0016540900000000, -0.0041813900000000 ]  - [  -0.0004967000000000,  0.0021163200000000, -0.0003739500000000 ]  - [  -0.0004948900000000,  0.0007696800000000,  0.0003791500000000 ]  - [   0.0004619900000000, -0.0003529300000000,  0.0006108900000000 ]  - [  -0.0002590400000000, -0.0006366700000000, -0.0001656600000000 ]  - [  -0.0012445300000000,  0.0304273200000000,  0.0488511400000000 ]  - [   0.0000614000000000, -0.0005078200000000, -0.0007442400000000 ]  - [   0.0000071200000000,  0.0000741100000000,  0.0003115600000000 ]  - [  -0.0000953800000000, -0.0001155700000000,  0.0001377300000000 ]  - [   0.0002262900000000, -0.0001679400000000,  0.0002756200000000 ]  - [  -0.0000596900000000, -0.0010788500000000, -0.0008964700000000 ]  - [   0.0002248200000000,  0.0004607200000000,  0.0001017300000000 ]  - [   0.0002697600000000, -0.0001825900000000,  0.0002596300000000 ]  - [   0.0000032800000000, -0.0003786200000000,  0.0002701200000000 ]  - [   0.0000601500000000, -0.0003975500000000, -0.0000116800000000 ]  - [  -0.0002689500000000, -0.0000151800000000,  0.0000973700000000 ]  - [   0.0202346900000000, -0.0072573200000000,  0.0198613900000000 ]  - [   0.0005457300000000,  0.0017074200000000,  0.0006586700000000 ]  - [   0.0017812800000000,  0.0000823200000000, -0.0023133000000000 ]  - [   0.0000471200000000,  0.0001259800000000, -0.0000031800000000 ]  - [   0.0000066000000000, -0.0001339400000000, -0.0003111700000000 ]  - [  -0.0002643600000000,  0.0002073500000000, -0.0004414600000000 ]  - [  -0.0000103700000000,  0.0002460800000000,  0.0005984400000000 ]  - [  -0.0009144000000000, -0.0000212200000000,  0.0009042400000000 ]  - [  -0.0000039400000000, -0.0003950300000000, -0.0000414800000000 ]  - [  -0.0000455100000000,  0.0015708900000000,  0.0027886800000000 ]  - [  -0.0001344500000000,  0.0005203200000000,  0.0009538300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [  -0.0114836500000000,  0.0140475200000000,  0.1021714300000000 ]  - [  -0.0002623500000000, -0.0001910900000000,  0.0005015200000000 ]  - [  -0.0002404800000000,  0.0001932200000000,  0.0004251900000000 ]  - [  -0.0025323900000000,  0.0000381000000000,  0.0017079900000000 ]  - [   0.0025299800000000,  0.0000212500000000,  0.0009928600000000 ]  - [   0.0002902000000000,  0.0002570600000000, -0.0006829800000000 ]  - [  -0.0002505300000000,  0.0005089900000000, -0.0006925000000000 ]  - [  -0.0000324100000000, -0.0009257700000000, -0.0007953700000000 ]  - [   0.0013034200000000, -0.0000307400000000, -0.0009926000000000 ]  - [  -0.0003295200000000,  0.0001559200000000,  0.0001535600000000 ]  - [  -0.0001630400000000,  0.0001095400000000, -0.0002709500000000 ]  - [  -0.0004519800000000,  0.0004223600000000, -0.0020001800000000 ]  - [  -0.0004254200000000, -0.0025169600000000, -0.0012885500000000 ]  - [   0.0001188100000000,  0.0002049400000000, -0.0002558900000000 ]  - [   0.0003699700000000,  0.0001180400000000,  0.0000272200000000 ]  - [   0.0001702300000000,  0.0009508000000000,  0.0000821700000000 ]  - [   0.0000117700000000, -0.0006763100000000, -0.0022648100000000 ]  - [  -0.0000099400000000,  0.0017966000000000, -0.0036325100000000 ]  - [   0.0000347100000000, -0.0001839400000000, -0.0002672700000000 ]  - [  -0.0000169800000000, -0.0000447000000000, -0.0003139000000000 ]  - [   0.0012344400000000, -0.0006819200000000, -0.0001767300000000 ]  - [  -0.0012112300000000, -0.0006490900000000, -0.0000543100000000 ]  - [   0.0001234700000000, -0.0016645600000000,  0.0001701900000000 ]  - [   0.0002220500000000, -0.0000820800000000, -0.0002364400000000 ]  - [   0.0307185600000000,  0.0114730200000000, -0.0256583600000000 ]  - [   0.0000543600000000,  0.0002929900000000,  0.0002510700000000 ]  - [   0.0003264700000000,  0.0004357400000000, -0.0007296200000000 ]  - [   0.0000983700000000,  0.0020330800000000,  0.0045508400000000 ]  - [   0.0008535900000000, -0.0017443100000000,  0.0000393200000000 ]  - [   0.0001263200000000, -0.0003975500000000, -0.0000032100000000 ]  - [  -0.0000935100000000, -0.0000090800000000, -0.0002288300000000 ]  - [  -0.0001110700000000,  0.0002572700000000, -0.0002607300000000 ]  - [   0.0012256300000000, -0.0293354400000000, -0.0477161200000000 ]  - [  -0.0000618300000000,  0.0005064000000000,  0.0007477800000000 ]  - [  -0.0000037000000000, -0.0000753300000000, -0.0003112900000000 ]  - [   0.0000974300000000,  0.0001078400000000, -0.0001407500000000 ]  - [  -0.0002343100000000,  0.0001667200000000, -0.0002773600000000 ]  - [   0.0000578800000000,  0.0010596600000000,  0.0009112700000000 ]  - [  -0.0002454900000000, -0.0004741900000000, -0.0000892900000000 ]  - [  -0.0002645000000000,  0.0001610400000000, -0.0002342300000000 ]  - [   0.0000095800000000,  0.0003953700000000, -0.0003055300000000 ]  - [  -0.0000768700000000,  0.0004107100000000,  0.0000285600000000 ]  - [   0.0002854800000000,  0.0000262700000000, -0.0001390800000000 ]  - [  -0.0207278900000000,  0.0074698300000000, -0.0199969100000000 ]  - [  -0.0005271800000000, -0.0017297900000000, -0.0006366100000000 ]  - [  -0.0018024500000000, -0.0000967400000000,  0.0023225000000000 ]  - [  -0.0000488900000000, -0.0001139600000000,  0.0000057300000000 ]  - [  -0.0000087200000000,  0.0001338200000000,  0.0003146800000000 ]  - [   0.0002601000000000, -0.0002062500000000,  0.0004390700000000 ]  - [   0.0000042200000000, -0.0002459700000000, -0.0005909700000000 ]  - [   0.0009078400000000,  0.0000206400000000, -0.0009015700000000 ]  - [   0.0000025600000000,  0.0004133500000000,  0.0000579000000000 ]  - [   0.0000417900000000, -0.0015942300000000, -0.0028040000000000 ]  - [   0.0001371200000000, -0.0005180600000000, -0.0009514500000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0454288900000000,  0.0134435500000000, -0.0302243300000000 ]  - [   0.0002633400000000, -0.0000038800000000,  0.0000773400000000 ]  - [  -0.0001835200000000,  0.0002785600000000, -0.0001769800000000 ]  - [  -0.0042256100000000, -0.0005215100000000,  0.0024238000000000 ]  - [   0.0004126800000000,  0.0003015800000000, -0.0000726100000000 ]  - [   0.0002740900000000, -0.0000799100000000,  0.0006252600000000 ]  - [   0.0010324800000000,  0.0018074100000000, -0.0016944400000000 ]  - [   0.0253134000000000, -0.0304096600000000, -0.0106863700000000 ]  - [   0.0108419100000000, -0.0116726500000000,  0.0150206000000000 ]  - [  -0.0002242400000000,  0.0007272800000000,  0.0003632200000000 ]  - [  -0.0003553900000000,  0.0002469800000000, -0.0005937900000000 ]  - [   0.0000920400000000, -0.0020610100000000,  0.0019360400000000 ]  - [   0.0005630400000000, -0.0002903100000000,  0.0000191400000000 ]  - [   0.0003369400000000, -0.0000535100000000,  0.0002421300000000 ]  - [   0.0005905300000000,  0.0003214800000000, -0.0008199400000000 ]  - [  -0.0000082900000000,  0.0003199000000000,  0.0004488800000000 ]  - [   0.0004546200000000,  0.0001472300000000,  0.0004300400000000 ]  - [  -0.0006957600000000,  0.0010759800000000,  0.0005305600000000 ]  - [   0.0001463700000000,  0.0004249500000000,  0.0001011800000000 ]  - [  -0.0001459300000000,  0.0002296700000000, -0.0005816800000000 ]  - [   0.0000900000000000,  0.0005431900000000, -0.0005155600000000 ]  - [  -0.0000997200000000, -0.0002001600000000,  0.0002559800000000 ]  - [   0.0019874900000000,  0.0004501100000000,  0.0009805200000000 ]  - [   0.0001980000000000, -0.0002210000000000, -0.0001002100000000 ]  - [  -0.1134120100000000,  0.0075631100000000,  0.0064787800000000 ]  - [   0.0007300800000000, -0.0002058600000000,  0.0004329700000000 ]  - [   0.0007331700000000, -0.0009589800000000, -0.0001037000000000 ]  - [  -0.0001247800000000,  0.0002041500000000,  0.0001256000000000 ]  - [   0.0007419400000000, -0.0000377200000000, -0.0004082000000000 ]  - [  -0.0005907000000000,  0.0004268600000000,  0.0006591700000000 ]  - [   0.0007300600000000, -0.0006519300000000, -0.0000353200000000 ]  - [   0.0001406100000000,  0.0001637200000000,  0.0000337900000000 ]  - [  -0.0008395100000000, -0.0008280400000000, -0.0005640600000000 ]  - [   0.0006973000000000, -0.0016310800000000, -0.0009607400000000 ]  - [   0.0001787200000000, -0.0001386000000000, -0.0000169200000000 ]  - [   0.0002525400000000,  0.0005788900000000, -0.0000006600000000 ]  - [  -0.0013536100000000,  0.0000492100000000, -0.0015057800000000 ]  - [  -0.0003074600000000, -0.0002486200000000, -0.0005305000000000 ]  - [   0.0000564300000000, -0.0001556800000000, -0.0002325500000000 ]  - [   0.0000146700000000,  0.0000905400000000,  0.0000122000000000 ]  - [  -0.0001086700000000, -0.0000084100000000, -0.0001692400000000 ]  - [   0.0002864800000000, -0.0002136900000000, -0.0000140900000000 ]  - [  -0.0005025900000000,  0.0009572800000000, -0.0007297100000000 ]  - [   0.0021753900000000,  0.0001044900000000, -0.0005425000000000 ]  - [  -0.0014778200000000,  0.0014403800000000,  0.0009509200000000 ]  - [   0.0273632600000000,  0.0183246700000000,  0.0182297000000000 ]  - [   0.0003739400000000,  0.0000620700000000, -0.0000799400000000 ]  - [   0.0002581600000000, -0.0004100900000000, -0.0000332700000000 ]  - [   0.0002627700000000,  0.0001552100000000, -0.0001098500000000 ]  - [   0.0001517400000000, -0.0003335600000000,  0.0002973400000000 ]  - [  -0.0000700800000000,  0.0000157500000000,  0.0000037100000000 ]  - [   0.0004262800000000, -0.0000328200000000,  0.0001578100000000 ]  - [   0.0013868300000000,  0.0011644200000000,  0.0010391000000000 ]  - [  -0.0002605000000000, -0.0002499200000000, -0.0003728300000000 ]- atom:   25  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0461696000000000, -0.0140992900000000,  0.0309750500000000 ]  - [  -0.0005531100000000, -0.0002829000000000,  0.0000862000000000 ]  - [  -0.0001032100000000,  0.0000139400000000,  0.0000140500000000 ]  - [   0.0045087800000000,  0.0006729400000000, -0.0021087900000000 ]  - [  -0.0007122400000000, -0.0001419400000000, -0.0002374000000000 ]  - [  -0.0004195300000000, -0.0002066200000000, -0.0003242100000000 ]  - [  -0.0008689900000000, -0.0015117000000000,  0.0019959100000000 ]  - [  -0.0254540800000000,  0.0300938600000000,  0.0103687900000000 ]  - [  -0.0108694500000000,  0.0113749200000000, -0.0146906800000000 ]  - [   0.0003712400000000, -0.0004355700000000, -0.0000701600000000 ]  - [   0.0000612500000000, -0.0005353400000000,  0.0007420900000000 ]  - [   0.0000289500000000,  0.0017946400000000, -0.0022689100000000 ]  - [  -0.0002720300000000, -0.0000002700000000, -0.0001744800000000 ]  - [  -0.0000416400000000,  0.0003434000000000, -0.0000956400000000 ]  - [  -0.0007465800000000, -0.0000221400000000,  0.0005200000000000 ]  - [   0.0002950900000000, -0.0001680200000000, -0.0001698600000000 ]  - [  -0.0007402800000000, -0.0003055100000000, -0.0001257600000000 ]  - [   0.0004079500000000, -0.0009450800000000, -0.0008251700000000 ]  - [   0.0000025600000000, -0.0007123400000000, -0.0004071600000000 ]  - [  -0.0000016100000000,  0.0000634000000000,  0.0003060600000000 ]  - [   0.0002071800000000, -0.0006891300000000,  0.0002125000000000 ]  - [  -0.0001981300000000,  0.0000488800000000,  0.0000613900000000 ]  - [  -0.0016820600000000, -0.0001173200000000, -0.0008028700000000 ]  - [   0.0000939300000000, -0.0000699800000000, -0.0000442700000000 ]  - [   0.1136120500000000, -0.0073144900000000, -0.0084100000000000 ]  - [  -0.0003521500000000, -0.0001664900000000, -0.0000519100000000 ]  - [  -0.0003517200000000,  0.0013383600000000, -0.0002355300000000 ]  - [  -0.0002502300000000,  0.0001689000000000,  0.0002558800000000 ]  - [  -0.0003691300000000,  0.0004150200000000,  0.0000703200000000 ]  - [   0.0002182700000000, -0.0000520100000000, -0.0002802600000000 ]  - [  -0.0003621500000000,  0.0002876700000000,  0.0004187300000000 ]  - [  -0.0005192000000000, -0.0005382300000000, -0.0004612400000000 ]  - [   0.0008391000000000,  0.0008323100000000,  0.0005696100000000 ]  - [  -0.0006703800000000,  0.0015959600000000,  0.0009650900000000 ]  - [  -0.0001749100000000,  0.0001398500000000,  0.0000113700000000 ]  - [  -0.0002598800000000, -0.0005815000000000,  0.0000035400000000 ]  - [   0.0013595200000000, -0.0000404200000000,  0.0015205800000000 ]  - [   0.0003082500000000,  0.0002481000000000,  0.0005336200000000 ]  - [  -0.0000687700000000,  0.0001452900000000,  0.0002497100000000 ]  - [  -0.0000043800000000, -0.0001087800000000,  0.0000055900000000 ]  - [   0.0001259500000000,  0.0000224400000000,  0.0001295900000000 ]  - [  -0.0003028400000000,  0.0002265900000000,  0.0000323700000000 ]  - [   0.0005100500000000, -0.0009514700000000,  0.0006980200000000 ]  - [  -0.0022607700000000, -0.0000938200000000,  0.0005771300000000 ]  - [   0.0014810500000000, -0.0014555400000000, -0.0009231800000000 ]  - [  -0.0271128800000000, -0.0179024800000000, -0.0177518700000000 ]  - [  -0.0003781700000000, -0.0000627100000000,  0.0000821400000000 ]  - [  -0.0002606400000000,  0.0004121700000000,  0.0000324500000000 ]  - [  -0.0002581600000000, -0.0001478100000000,  0.0001057300000000 ]  - [  -0.0001485600000000,  0.0003216400000000, -0.0002759300000000 ]  - [   0.0000632500000000, -0.0000213200000000,  0.0000053800000000 ]  - [  -0.0004229500000000,  0.0000319000000000, -0.0001498300000000 ]  - [  -0.0013998600000000, -0.0011701900000000, -0.0010484000000000 ]  - [   0.0002658400000000,  0.0002582500000000,  0.0003846300000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0041945100000000, -0.0007778100000000, -0.0012799700000000 ]  - [   0.0003629800000000, -0.0001572400000000,  0.0000129800000000 ]  - [   0.0003577500000000,  0.0002119900000000, -0.0000332100000000 ]  - [   0.0490022300000000,  0.0293895000000000,  0.0007778900000000 ]  - [   0.0475710400000000, -0.0281220700000000,  0.0004631500000000 ]  - [   0.0000671700000000, -0.0002803700000000,  0.0003196300000000 ]  - [   0.0000683800000000,  0.0005070100000000,  0.0000293800000000 ]  - [   0.0001307000000000,  0.0006459800000000, -0.0003650600000000 ]  - [   0.0009566200000000, -0.0006558800000000,  0.0001594100000000 ]  - [   0.0003293500000000,  0.0002186100000000,  0.0000442100000000 ]  - [  -0.0000061100000000,  0.0004398300000000,  0.0002933800000000 ]  - [   0.0011063400000000,  0.0003605600000000, -0.0001561700000000 ]  - [   0.0002903600000000, -0.0007315300000000,  0.0001353800000000 ]  - [   0.0004292400000000, -0.0003524900000000, -0.0002237400000000 ]  - [   0.0001645200000000,  0.0000751900000000, -0.0002582400000000 ]  - [   0.0007706900000000, -0.0001215100000000,  0.0001965500000000 ]  - [   0.0039146000000000,  0.0008220900000000, -0.0011813000000000 ]  - [   0.0004817100000000,  0.0002489300000000, -0.0000910800000000 ]  - [   0.0002185500000000, -0.0000071800000000,  0.0000177000000000 ]  - [  -0.0000857400000000, -0.0002155400000000, -0.0002519500000000 ]  - [  -0.0007396400000000,  0.0006124800000000, -0.0002364500000000 ]  - [  -0.0010606300000000, -0.0007673600000000,  0.0000716300000000 ]  - [   0.0006496300000000,  0.0000889000000000,  0.0001129900000000 ]  - [   0.0006511700000000, -0.0001480400000000, -0.0001366900000000 ]  - [  -0.0010199100000000, -0.0016967800000000, -0.0018373200000000 ]  - [   0.0003697400000000, -0.0007691800000000, -0.0003417300000000 ]  - [   0.0008918800000000,  0.0002449000000000,  0.0004039900000000 ]  - [   0.0004809900000000,  0.0001525700000000,  0.0007478900000000 ]  - [  -0.0001184600000000,  0.0001881400000000, -0.0000339800000000 ]  - [  -0.0004921600000000,  0.0001911000000000,  0.0003302700000000 ]  - [  -0.0006514600000000,  0.0013289600000000, -0.0014108100000000 ]  - [  -0.0000080900000000,  0.0003915200000000, -0.0007446200000000 ]  - [  -0.1112055200000000, -0.0013774300000000, -0.0000003400000000 ]  - [  -0.0003790600000000, -0.0000572500000000,  0.0000067400000000 ]  - [  -0.0003779200000000,  0.0000596900000000,  0.0000086300000000 ]  - [  -0.0004704300000000,  0.0000403100000000, -0.0000592500000000 ]  - [  -0.0004733000000000, -0.0000381800000000, -0.0000602400000000 ]  - [  -0.0016834600000000, -0.0000003200000000,  0.0002955100000000 ]  - [  -0.0001530700000000,  0.0000044700000000, -0.0000342500000000 ]  - [   0.0006410500000000,  0.0001883500000000, -0.0002579700000000 ]  - [  -0.0002247200000000,  0.0007726000000000,  0.0003425100000000 ]  - [  -0.0002361500000000, -0.0007593500000000,  0.0003721400000000 ]  - [   0.0000331900000000, -0.0013439800000000,  0.0020540600000000 ]  - [   0.0000091500000000,  0.0013591600000000,  0.0020551500000000 ]  - [  -0.0001391600000000, -0.0000164400000000, -0.0000347400000000 ]  - [   0.0006720700000000, -0.0001880400000000, -0.0002727700000000 ]  - [   0.0003393000000000, -0.0001240700000000,  0.0001610100000000 ]  - [   0.0002008200000000,  0.0000020700000000,  0.0001222000000000 ]  - [   0.0004987400000000,  0.0000007300000000,  0.0000597100000000 ]  - [   0.0014023600000000, -0.0007372400000000, -0.0000723100000000 ]  - [   0.0014035900000000,  0.0007399700000000, -0.0000731500000000 ]  - [   0.0003410800000000,  0.0001471700000000,  0.0001867500000000 ]  - [  -0.0000729500000000,  0.0000036500000000, -0.0002620400000000 ]  - [   0.0005964300000000,  0.0000088500000000, -0.0000714500000000 ]- atom:   33  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0004524600000000,  0.0250541200000000,  0.0294155000000000 ]  - [  -0.0002830500000000,  0.0001615200000000,  0.0002545800000000 ]  - [  -0.0002351700000000, -0.0005974800000000, -0.0013844300000000 ]  - [   0.0303397300000000,  0.0254311200000000,  0.0007591200000000 ]  - [  -0.0303397300000000,  0.0254311200000000, -0.0007591200000000 ]  - [   0.0001515900000000,  0.0007028000000000,  0.0003825800000000 ]  - [  -0.0000871100000000,  0.0010676600000000,  0.0002380700000000 ]  - [   0.0000812200000000,  0.0009872100000000, -0.0002982600000000 ]  - [   0.0012325900000000, -0.0008938900000000,  0.0000667300000000 ]  - [  -0.0001064400000000,  0.0004654800000000,  0.0000075100000000 ]  - [  -0.0000510300000000,  0.0007738900000000,  0.0002433500000000 ]  - [  -0.0012325900000000, -0.0008938900000000, -0.0000667300000000 ]  - [   0.0000510300000000,  0.0007738900000000, -0.0002433500000000 ]  - [  -0.0000812200000000,  0.0009872100000000,  0.0002982600000000 ]  - [   0.0001064400000000,  0.0004654800000000, -0.0000075100000000 ]  - [   0.0002100200000000, -0.0001841500000000, -0.0009069400000000 ]  - [   0.0004524600000000,  0.0250541200000000, -0.0294155000000000 ]  - [  -0.0002100200000000, -0.0001841500000000,  0.0009069400000000 ]  - [  -0.0001515900000000,  0.0007028000000000, -0.0003825800000000 ]  - [   0.0000871100000000,  0.0010676600000000, -0.0002380700000000 ]  - [   0.0012361600000000, -0.0003221400000000, -0.0000852600000000 ]  - [  -0.0012361600000000, -0.0003221400000000,  0.0000852600000000 ]  - [   0.0002351700000000, -0.0005974800000000,  0.0013844300000000 ]  - [   0.0002830500000000,  0.0001615200000000, -0.0002545800000000 ]  - [  -0.0010120300000000, -0.0015393900000000, -0.0011626300000000 ]  - [   0.0002005000000000,  0.0000750800000000,  0.0004498500000000 ]  - [  -0.0007767300000000, -0.0011678500000000,  0.0006536400000000 ]  - [   0.0007767300000000, -0.0011678500000000, -0.0006536400000000 ]  - [  -0.0000580300000000,  0.0004429800000000, -0.0001663800000000 ]  - [   0.0000580300000000,  0.0004429800000000,  0.0001663800000000 ]  - [   0.0010120300000000, -0.0015393900000000,  0.0011626300000000 ]  - [  -0.0002005000000000,  0.0000750800000000, -0.0004498500000000 ]  - [   0.0000000000000000, -0.0969250100000000,  0.0000000000000000 ]  - [  -0.0000092900000000, -0.0004708100000000, -0.0002097200000000 ]  - [   0.0000092900000000, -0.0004708100000000,  0.0002097200000000 ]  - [   0.0002085300000000, -0.0004714900000000, -0.0000078400000000 ]  - [  -0.0002085300000000, -0.0004714900000000,  0.0000078400000000 ]  - [   0.0000000000000000,  0.0002561800000000,  0.0000000000000000 ]  - [  -0.0002521500000000,  0.0000233400000000, -0.0000634500000000 ]  - [   0.0012820600000000, -0.0009347800000000,  0.0004404900000000 ]  - [  -0.0000594700000000,  0.0000448100000000,  0.0002336700000000 ]  - [   0.0000594700000000,  0.0000448100000000, -0.0002336700000000 ]  - [  -0.0004233400000000, -0.0009197100000000,  0.0012579500000000 ]  - [   0.0004233400000000, -0.0009197100000000, -0.0012579500000000 ]  - [   0.0002521500000000,  0.0000233400000000,  0.0000634500000000 ]  - [  -0.0012820600000000, -0.0009347800000000, -0.0004404900000000 ]  - [  -0.0000407200000000,  0.0004803600000000, -0.0006480600000000 ]  - [   0.0000000000000000, -0.0005587700000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0001118800000000,  0.0000000000000000 ]  - [  -0.0006420600000000,  0.0004796200000000,  0.0000414400000000 ]  - [   0.0006420600000000,  0.0004796200000000, -0.0000414400000000 ]  - [   0.0000407200000000,  0.0004803600000000,  0.0006480600000000 ]  - [   0.0000000000000000, -0.0001311200000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0001297700000000,  0.0000000000000000 ]- atom:   39  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0000304600000000,  0.0000335300000000,  0.0000957500000000 ]  - [  -0.0000352600000000, -0.0001401000000000, -0.0002407800000000 ]  - [   0.0003032400000000,  0.0004141600000000, -0.0002312100000000 ]  - [   0.0001257900000000,  0.0001185300000000,  0.0002022900000000 ]  - [   0.0001377000000000,  0.0005138400000000, -0.0004757800000000 ]  - [   0.0000518100000000,  0.0002983800000000,  0.0003272200000000 ]  - [   0.0001520600000000,  0.0002525800000000, -0.0002633300000000 ]  - [  -0.0000554900000000, -0.0000308000000000,  0.0001921300000000 ]  - [  -0.0001472200000000,  0.0003190500000000,  0.0003123200000000 ]  - [   0.0121798600000000, -0.0072295600000000,  0.0101246400000000 ]  - [  -0.0000302500000000, -0.0007240500000000,  0.0004838600000000 ]  - [   0.0007307100000000, -0.0001303500000000, -0.0005367700000000 ]  - [   0.0007929800000000, -0.0002313800000000, -0.0006762900000000 ]  - [   0.0199960800000000, -0.0194586700000000, -0.0067146700000000 ]  - [  -0.0003456500000000, -0.0015836200000000,  0.0021115800000000 ]  - [   0.0374867500000000,  0.0099044400000000, -0.0207541800000000 ]  - [   0.0001270300000000,  0.0005822900000000,  0.0006917200000000 ]  - [   0.0005783500000000,  0.0001995900000000,  0.0001226900000000 ]  - [   0.0002924600000000, -0.0000163100000000,  0.0002378900000000 ]  - [   0.0008310600000000,  0.0008562200000000, -0.0000553200000000 ]  - [   0.0003971000000000,  0.0001265200000000, -0.0002774900000000 ]  - [  -0.0024662900000000, -0.0009853000000000,  0.0008676700000000 ]  - [   0.0001833500000000,  0.0000794800000000,  0.0000018500000000 ]  - [   0.0010890400000000,  0.0016313400000000,  0.0010508400000000 ]  - [  -0.0001275800000000, -0.0004313500000000, -0.0003639400000000 ]  - [   0.0000687100000000,  0.0000356100000000,  0.0001949700000000 ]  - [   0.0001957900000000,  0.0001747900000000, -0.0001467500000000 ]  - [   0.0001053800000000,  0.0000885300000000,  0.0003409400000000 ]  - [  -0.0003171200000000,  0.0011329900000000, -0.0002714800000000 ]  - [   0.0020602900000000,  0.0009069000000000, -0.0012691500000000 ]  - [  -0.0012895200000000,  0.0003727300000000,  0.0011402100000000 ]  - [   0.0269237500000000,  0.0177067800000000,  0.0175346500000000 ]  - [  -0.0001495300000000, -0.0002472600000000, -0.0003644800000000 ]  - [  -0.0002352800000000, -0.0000402800000000, -0.0000622800000000 ]  - [   0.0006404300000000, -0.0020388200000000, -0.0012734600000000 ]  - [  -0.0009330000000000, -0.0001903400000000, -0.0013605800000000 ]  - [   0.0000348300000000,  0.0007716100000000,  0.0000096200000000 ]  - [   0.0000199000000000, -0.0004344500000000, -0.0002698400000000 ]  - [  -0.1089245400000000, -0.0036749900000000, -0.0028277200000000 ]  - [   0.0007111800000000, -0.0002857000000000, -0.0001460700000000 ]  - [   0.0007109800000000, -0.0006788900000000, -0.0004708000000000 ]  - [  -0.0000045700000000,  0.0002812200000000,  0.0004596400000000 ]  - [   0.0003679400000000, -0.0000944200000000, -0.0002076800000000 ]  - [   0.0002284200000000,  0.0001944600000000,  0.0001881500000000 ]  - [   0.0005155600000000, -0.0001871700000000, -0.0000955300000000 ]  - [   0.0000765400000000,  0.0000573800000000,  0.0000135700000000 ]  - [   0.0002747800000000, -0.0002684900000000,  0.0005187200000000 ]  - [   0.0008324600000000,  0.0002720200000000, -0.0003894200000000 ]  - [   0.0006946800000000, -0.0007080400000000, -0.0002332800000000 ]  - [   0.0009109800000000,  0.0003073500000000, -0.0004650200000000 ]  - [   0.0002674000000000, -0.0004534600000000,  0.0004640800000000 ]  - [   0.0006138200000000, -0.0003783600000000, -0.0001446000000000 ]  - [   0.0026099000000000,  0.0026526900000000,  0.0024674300000000 ]  - [   0.0007117100000000,  0.0003571500000000,  0.0004334600000000 ]- atom:   39  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0002608000000000, -0.0001845000000000, -0.0003752300000000 ]  - [  -0.0002624800000000, -0.0001486400000000,  0.0004068000000000 ]  - [  -0.0006001700000000, -0.0001231700000000,  0.0000664500000000 ]  - [   0.0001693000000000,  0.0000370300000000,  0.0000946700000000 ]  - [  -0.0004342800000000, -0.0003625900000000,  0.0001693500000000 ]  - [  -0.0002063900000000, -0.0005886500000000, -0.0000159500000000 ]  - [  -0.0000013000000000,  0.0000367400000000,  0.0005484600000000 ]  - [  -0.0002441100000000,  0.0003269600000000, -0.0003336000000000 ]  - [  -0.0000043800000000, -0.0006146500000000,  0.0000074000000000 ]  - [  -0.0120535000000000,  0.0074982800000000, -0.0097842300000000 ]  - [  -0.0002669600000000,  0.0004292600000000, -0.0003237100000000 ]  - [  -0.0005688700000000, -0.0001697800000000,  0.0002281900000000 ]  - [  -0.0004981300000000, -0.0000649200000000,  0.0005268400000000 ]  - [  -0.0198619500000000,  0.0202285800000000,  0.0069788900000000 ]  - [   0.0002250500000000,  0.0018581500000000, -0.0023846600000000 ]  - [  -0.0362343000000000, -0.0093378000000000,  0.0202141300000000 ]  - [  -0.0004139500000000, -0.0007174200000000, -0.0003842000000000 ]  - [  -0.0008699400000000, -0.0000354600000000, -0.0004316900000000 ]  - [  -0.0001498500000000, -0.0002697100000000, -0.0005383800000000 ]  - [  -0.0009959400000000, -0.0005814500000000, -0.0002326100000000 ]  - [  -0.0000924100000000, -0.0002813900000000, -0.0000193900000000 ]  - [   0.0021759600000000,  0.0008377900000000, -0.0005547400000000 ]  - [   0.0001112700000000,  0.0002174600000000,  0.0001502200000000 ]  - [  -0.0008282500000000, -0.0019476100000000, -0.0012346700000000 ]  - [  -0.0002509600000000,  0.0000492800000000, -0.0000644900000000 ]  - [   0.0003096800000000, -0.0004040900000000,  0.0001862100000000 ]  - [   0.0001798500000000,  0.0002069100000000, -0.0001888600000000 ]  - [  -0.0004830600000000,  0.0002933700000000,  0.0000436300000000 ]  - [   0.0006970100000000, -0.0007382200000000, -0.0000771300000000 ]  - [  -0.0023741100000000, -0.0005184100000000,  0.0016273500000000 ]  - [   0.0016743100000000, -0.0007541900000000, -0.0007653900000000 ]  - [  -0.0275507400000000, -0.0185212500000000, -0.0184490000000000 ]  - [   0.0001488800000000,  0.0002463000000000,  0.0003646000000000 ]  - [   0.0002318900000000,  0.0000422400000000,  0.0000680800000000 ]  - [  -0.0006672400000000,  0.0020847000000000,  0.0012751700000000 ]  - [   0.0009276600000000,  0.0001868800000000,  0.0013456300000000 ]  - [  -0.0000285500000000, -0.0007572600000000, -0.0000103900000000 ]  - [  -0.0000143600000000,  0.0004349700000000,  0.0002765900000000 ]  - [   0.1083285600000000,  0.0031110900000000,  0.0039531100000000 ]  - [  -0.0007005100000000,  0.0002663600000000,  0.0001615600000000 ]  - [  -0.0007006100000000,  0.0006928000000000,  0.0004273800000000 ]  - [  -0.0000133800000000, -0.0002684300000000, -0.0004370000000000 ]  - [  -0.0003583600000000,  0.0001129400000000,  0.0001700800000000 ]  - [  -0.0002401000000000, -0.0001841300000000, -0.0001685700000000 ]  - [  -0.0004942800000000,  0.0001688500000000,  0.0001096100000000 ]  - [  -0.0000897200000000, -0.0000678000000000,  0.0000006300000000 ]  - [  -0.0002809500000000,  0.0002745100000000, -0.0005263300000000 ]  - [  -0.0008520800000000, -0.0002791400000000,  0.0004072800000000 ]  - [  -0.0006895600000000,  0.0007094200000000,  0.0002359300000000 ]  - [  -0.0009021200000000, -0.0002992700000000,  0.0004587300000000 ]  - [  -0.0002727500000000,  0.0004711200000000, -0.0004890300000000 ]  - [  -0.0006047100000000,  0.0003677400000000,  0.0001433700000000 ]  - [  -0.0025776600000000, -0.0026141800000000, -0.0024234000000000 ]  - [  -0.0007072900000000, -0.0003555900000000, -0.0004337100000000 ]- atom:   47  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0002527300000000, -0.0000875200000000, -0.0000945000000000 ]  - [  -0.0006491900000000,  0.0001120800000000,  0.0002200500000000 ]  - [  -0.0003925300000000,  0.0001563600000000, -0.0001852700000000 ]  - [   0.0010589300000000,  0.0002246700000000,  0.0008544900000000 ]  - [   0.0004329600000000, -0.0004833200000000,  0.0000775800000000 ]  - [  -0.0004830700000000, -0.0000880300000000,  0.0000291400000000 ]  - [  -0.0003127300000000,  0.0002021700000000,  0.0002589500000000 ]  - [  -0.0005894000000000, -0.0000442900000000,  0.0000876000000000 ]  - [   0.0003674500000000,  0.0000901700000000,  0.0006027000000000 ]  - [   0.0005037600000000,  0.0004018500000000, -0.0003134200000000 ]  - [  -0.0004620400000000, -0.0001241400000000, -0.0000658900000000 ]  - [   0.0006452800000000, -0.0001313600000000,  0.0000365100000000 ]  - [  -0.0002917800000000, -0.0003361000000000, -0.0002387600000000 ]  - [  -0.0001623600000000,  0.0001676000000000,  0.0002277000000000 ]  - [   0.0005012800000000,  0.0001725300000000, -0.0003529400000000 ]  - [   0.0006224200000000,  0.0001190500000000,  0.0001469200000000 ]  - [   0.0003324000000000, -0.0000292400000000,  0.0001491900000000 ]  - [  -0.0000357400000000,  0.0000640800000000, -0.0002020700000000 ]  - [   0.0001142700000000, -0.0001514000000000,  0.0002502700000000 ]  - [  -0.0000465500000000,  0.0001362400000000, -0.0005505600000000 ]  - [   0.0007586300000000, -0.0006252400000000, -0.0003588300000000 ]  - [   0.0007403900000000,  0.0000802600000000, -0.0005287800000000 ]  - [  -0.0003634200000000,  0.0004128900000000, -0.0000763300000000 ]  - [  -0.0001000800000000, -0.0001435000000000,  0.0000261400000000 ]  - [   0.0001922100000000, -0.0003003300000000, -0.0005410300000000 ]  - [   0.0004598000000000, -0.0002420800000000,  0.0004867700000000 ]  - [   0.0004496300000000,  0.0001596700000000, -0.0001688300000000 ]  - [   0.0000615200000000,  0.0001213000000000, -0.0000864900000000 ]  - [   0.0005616300000000,  0.0000877300000000,  0.0001533200000000 ]  - [   0.0002337900000000,  0.0002206700000000,  0.0001720000000000 ]  - [   0.0006134600000000, -0.0001526800000000,  0.0002086500000000 ]  - [   0.0000673800000000, -0.0002238000000000, -0.0002103000000000 ]  - [   0.0003360800000000, -0.0000420400000000,  0.0000731000000000 ]  - [   0.0004969700000000,  0.0000619100000000,  0.0000051700000000 ]  - [   0.0002036400000000, -0.0001246500000000, -0.0000010700000000 ]  - [   0.0004669500000000,  0.0001363500000000,  0.0007318500000000 ]  - [   0.0004814800000000,  0.0001373100000000, -0.0007484700000000 ]  - [   0.0003372000000000, -0.0000390000000000, -0.0000695200000000 ]  - [   0.0002752600000000, -0.0002423900000000,  0.0003098700000000 ]  - [   0.0006987400000000,  0.0002671800000000, -0.0004503900000000 ]  - [   0.0008357600000000, -0.0003582200000000, -0.0004890300000000 ]  - [   0.0006876200000000,  0.0002754600000000,  0.0004725200000000 ]  - [   0.0002801000000000, -0.0002271400000000, -0.0003216400000000 ]  - [   0.0006034600000000,  0.0003967000000000,  0.0004677000000000 ]  - [   0.0006182800000000,  0.0003951000000000, -0.0004584800000000 ]  - [   0.0008492500000000, -0.0003904300000000,  0.0004944600000000 ]  - [  -0.0134248400000000, -0.0000004600000000, -0.0000316600000000 ]  - [   0.0001278200000000, -0.0000054700000000,  0.0000319800000000 ]  - [   0.0001279900000000, -0.0000061200000000, -0.0000324900000000 ]  - [   0.0001137100000000, -0.0000313000000000,  0.0000878100000000 ]  - [   0.0001144100000000, -0.0000324500000000, -0.0000874400000000 ]  - [   0.0000582000000000,  0.0000417100000000,  0.0000000600000000 ]  - [   0.0001918800000000,  0.0000236500000000,  0.0000000800000000 ]  - [   0.0004390100000000, -0.0000019700000000,  0.0000016200000000 ]- atom:   47  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0001294600000000, -0.0000789400000000, -0.0001529000000000 ]  - [  -0.0000999800000000, -0.0003491200000000,  0.0000412700000000 ]  - [  -0.0000604500000000,  0.0002878900000000,  0.0011996300000000 ]  - [   0.0010814600000000,  0.0001430400000000,  0.0017226200000000 ]  - [  -0.0001573100000000,  0.0008994200000000,  0.0003513800000000 ]  - [  -0.0000739900000000, -0.0001517000000000,  0.0001408800000000 ]  - [   0.0000739900000000,  0.0001517000000000,  0.0001408800000000 ]  - [   0.0000624700000000,  0.0001883600000000, -0.0001217900000000 ]  - [   0.0007474400000000, -0.0001709400000000,  0.0005997700000000 ]  - [  -0.0007474400000000,  0.0001709400000000,  0.0005997700000000 ]  - [  -0.0000168000000000, -0.0002211200000000,  0.0013393500000000 ]  - [   0.0000006900000000,  0.0007428600000000,  0.0013747800000000 ]  - [  -0.0000624700000000, -0.0001883600000000, -0.0001217900000000 ]  - [   0.0000168000000000,  0.0002211200000000,  0.0013393500000000 ]  - [  -0.0000006900000000, -0.0007428600000000,  0.0013747800000000 ]  - [   0.0002486400000000,  0.0004451400000000,  0.0000999700000000 ]  - [  -0.0002486400000000, -0.0004451400000000,  0.0000999700000000 ]  - [  -0.0001294600000000,  0.0000789400000000, -0.0001529000000000 ]  - [  -0.0002781600000000, -0.0000278700000000, -0.0001963900000000 ]  - [   0.0002781600000000,  0.0000278700000000, -0.0001963900000000 ]  - [   0.0001573100000000, -0.0008994200000000,  0.0003513800000000 ]  - [  -0.0010814600000000, -0.0001430400000000,  0.0017226200000000 ]  - [   0.0000999800000000,  0.0003491200000000,  0.0000412700000000 ]  - [   0.0000604500000000, -0.0002878900000000,  0.0011996300000000 ]  - [  -0.0002652500000000, -0.0000360300000000, -0.0000323900000000 ]  - [   0.0003399100000000, -0.0001028200000000,  0.0003377800000000 ]  - [   0.0005980900000000,  0.0000261000000000, -0.0002530600000000 ]  - [  -0.0003399100000000,  0.0001028200000000,  0.0003377800000000 ]  - [   0.0002652500000000,  0.0000360300000000, -0.0000323900000000 ]  - [  -0.0003316000000000, -0.0002250600000000,  0.0001211700000000 ]  - [   0.0003316000000000,  0.0002250600000000,  0.0001211700000000 ]  - [  -0.0005980900000000, -0.0000261000000000, -0.0002530600000000 ]  - [   0.0001735500000000, -0.0006610600000000,  0.0014192100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001115300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005560700000000 ]  - [   0.0006309500000000,  0.0001706500000000,  0.0013775200000000 ]  - [  -0.0006309500000000, -0.0001706500000000,  0.0013775200000000 ]  - [  -0.0001735500000000,  0.0006610600000000,  0.0014192100000000 ]  - [   0.0005091700000000, -0.0007069800000000,  0.0008950700000000 ]  - [  -0.0007095800000000, -0.0005340700000000,  0.0009204500000000 ]  - [  -0.0002706500000000,  0.0001491000000000,  0.0002619900000000 ]  - [   0.0007095800000000,  0.0005340700000000,  0.0009204500000000 ]  - [  -0.0005091700000000,  0.0007069800000000,  0.0008950700000000 ]  - [   0.0001377800000000,  0.0002828800000000,  0.0002811700000000 ]  - [  -0.0001377800000000, -0.0002828800000000,  0.0002811700000000 ]  - [   0.0002706500000000, -0.0001491000000000,  0.0002619900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0252784800000000 ]  - [  -0.0000052300000000, -0.0000124400000000,  0.0001186200000000 ]  - [   0.0000052300000000,  0.0000124400000000,  0.0001186200000000 ]  - [   0.0000107400000000, -0.0000065300000000,  0.0001108100000000 ]  - [  -0.0000107400000000,  0.0000065300000000,  0.0001108100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007330600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005408400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005353500000000 ]- atom:   53  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0001778700000000, -0.0000873100000000, -0.0001881400000000 ]  - [   0.0000452900000000, -0.0000072500000000,  0.0001334900000000 ]  - [   0.0000452900000000,  0.0000072500000000, -0.0001334900000000 ]  - [   0.0011086400000000,  0.0003635400000000,  0.0001234700000000 ]  - [   0.0007963400000000, -0.0002121900000000, -0.0001855000000000 ]  - [   0.0000031400000000, -0.0001605400000000, -0.0003673100000000 ]  - [   0.0001500100000000,  0.0001317100000000,  0.0006711800000000 ]  - [   0.0026984400000000,  0.0004142100000000,  0.0014247700000000 ]  - [   0.0009130200000000,  0.0014392400000000,  0.0002439800000000 ]  - [   0.0010600100000000,  0.0017228000000000,  0.0000661900000000 ]  - [   0.0026984400000000, -0.0004142100000000, -0.0014247700000000 ]  - [   0.0010600100000000, -0.0017228000000000, -0.0000661900000000 ]  - [   0.0028966900000000,  0.0001135700000000, -0.0015243200000000 ]  - [   0.0028966900000000, -0.0001135700000000,  0.0015243200000000 ]  - [   0.0009130200000000, -0.0014392400000000, -0.0002439800000000 ]  - [   0.0001778700000000,  0.0000873100000000,  0.0001881400000000 ]  - [  -0.0001132800000000, -0.0000745700000000,  0.0001098400000000 ]  - [  -0.0001132800000000,  0.0000745700000000, -0.0001098400000000 ]  - [   0.0001500100000000, -0.0001317100000000, -0.0006711800000000 ]  - [   0.0000031400000000,  0.0001605400000000,  0.0003673100000000 ]  - [   0.0011086400000000, -0.0003635400000000, -0.0001234700000000 ]  - [   0.0007963400000000,  0.0002121900000000,  0.0001855000000000 ]  - [   0.0003390000000000,  0.0002815000000000,  0.0000203400000000 ]  - [   0.0003390000000000, -0.0002815000000000, -0.0000203400000000 ]  - [   0.0012226000000000,  0.0008732400000000,  0.0009819400000000 ]  - [  -0.0000743900000000,  0.0000604000000000, -0.0001918600000000 ]  - [  -0.0000743900000000, -0.0000604000000000,  0.0001918600000000 ]  - [  -0.0004542000000000,  0.0004466400000000,  0.0005836700000000 ]  - [   0.0015646000000000,  0.0012124700000000, -0.0013313400000000 ]  - [   0.0012226000000000, -0.0008732400000000, -0.0009819400000000 ]  - [   0.0015646000000000, -0.0012124700000000,  0.0013313400000000 ]  - [  -0.0004542000000000, -0.0004466400000000, -0.0005836700000000 ]  - [  -0.0000744000000000,  0.0000031200000000,  0.0000711100000000 ]  - [   0.0005924300000000, -0.0002601200000000,  0.0000067300000000 ]  - [   0.0005924300000000,  0.0002601200000000, -0.0000067300000000 ]  - [  -0.0001356900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001306200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000744000000000, -0.0000031200000000, -0.0000711100000000 ]  - [   0.0025725900000000,  0.0024193400000000,  0.0026134300000000 ]  - [   0.0007152100000000, -0.0003566600000000,  0.0004433000000000 ]  - [   0.0007152100000000,  0.0003566600000000, -0.0004433000000000 ]  - [   0.0007030200000000, -0.0003567000000000, -0.0004391700000000 ]  - [   0.0026151300000000,  0.0024716900000000, -0.0026651200000000 ]  - [   0.0025725900000000, -0.0024193400000000, -0.0026134300000000 ]  - [   0.0026151300000000, -0.0024716900000000,  0.0026651200000000 ]  - [   0.0007030200000000,  0.0003567000000000,  0.0004391700000000 ]  - [   0.0001923200000000,  0.0000013600000000, -0.0000027900000000 ]  - [   0.0004394200000000,  0.0000002600000000, -0.0000240600000000 ]  - [   0.0004394200000000, -0.0000002600000000,  0.0000240600000000 ]  - [   0.0005334300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005425200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001923200000000, -0.0000013600000000,  0.0000027900000000 ]  - [  -0.0421350500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011463700000000,  0.0000000000000000,  0.0000000000000000 ]