# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/133f73e2-3bc3-470a-8351-b97c7feb9a5b/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 RbLuS2 / R-3m (166) / materials id 9370](https://mdr.nims.go.jp/datasets/914a133f-03c3-485a-adab-98d2613b5d42)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.968639396666668,     1.136594486666666,     7.569301753333326 ] # a  - [    -1.968639393333331,     1.136594486666666,     7.569301753333326 ] # b  - [    -0.000000003333331,    -2.273188973333334,     7.569301753333326 ] # c  points:  - symbol: S  # 1    coordinates: [  0.770378420000000,  0.770378410000000,  0.770378420000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.229621580000000,  0.229621580000001,  0.229621580000000 ]    mass: 32.065000  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.253982522787014,     0.146636877266713,     0.044037527396307 ] # a*  - [    -0.253982522787014,     0.146636878011577,     0.044037527396307 ] # b*  - [     0.000000000000000,    -0.293273755278290,     0.044037527396307 ] # c*unit_cell:  lattice:  - [     3.937278790000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.968639390000000,     3.409783460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.707905260000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.229621580000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.562954910000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.896288250000000 ]    mass: 32.065000    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Lu # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 10supercell:  lattice:  - [    11.811836370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.905918170000001,    10.229350380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.707905260000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.103711750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.229621580000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.437045090000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.562954910000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.770378420000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.896288250000000 ]    mass: 32.065000    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Lu # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.681086480000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.681086480000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.887697190000000 ]- # 2 (S)  - [ -2.681086480000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.681086480000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.887697190000000 ]- # 3 (Rb)  - [  1.053997520000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.053997520000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.938009660000000 ]- # 4 (Lu)  - [  4.308175450000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.308175450000000, -0.000000000000001 ]  - [  0.000000000000000,  0.000000000000000,  1.837384730000000 ]dielectric_constant:  - [  5.524720330000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.524720330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.393878720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0590768400000000, -0.0003870400000000, -0.0003055500000000 ]  - [   0.0063587800000000, -0.0005658800000000,  0.0006574200000000 ]  - [   0.0063075000000000,  0.0005615600000000, -0.0004194800000000 ]  - [   0.0005529000000000, -0.0038940200000000,  0.0000346500000000 ]  - [   0.0005502700000000,  0.0039103700000000,  0.0001935400000000 ]  - [   0.0006635000000000,  0.0000055300000000,  0.0001182700000000 ]  - [   0.0005420300000000, -0.0027704600000000,  0.0005732500000000 ]  - [   0.0006633600000000, -0.0000013000000000,  0.0001195400000000 ]  - [   0.0005603200000000,  0.0027766900000000, -0.0003404900000000 ]  - [   0.0017191600000000,  0.0028467200000000, -0.0048407600000000 ]  - [   0.0017027300000000, -0.0028616100000000,  0.0046274800000000 ]  - [   0.0014207000000000, -0.0000028200000000, -0.0001164900000000 ]  - [   0.0052814800000000, -0.0026632700000000, -0.0022492900000000 ]  - [  -0.0032305200000000, -0.0000043100000000, -0.0001230000000000 ]  - [   0.0053030200000000,  0.0026749200000000,  0.0020196500000000 ]  - [   0.0006689700000000,  0.0000215100000000, -0.0001275100000000 ]  - [   0.0000712100000000, -0.0007800100000000, -0.0001926800000000 ]  - [   0.0000693000000000,  0.0007776400000000, -0.0000392600000000 ]  - [  -0.0000605500000000, -0.0000336100000000,  0.0000068300000000 ]  - [  -0.0000576600000000,  0.0000344900000000,  0.0002193600000000 ]  - [   0.0001386600000000,  0.0000005200000000,  0.0001187900000000 ]  - [   0.0000088800000000, -0.0000726600000000,  0.0001942200000000 ]  - [  -0.0000023300000000,  0.0000016100000000,  0.0001119500000000 ]  - [   0.0000121700000000,  0.0000746200000000,  0.0000364500000000 ]  - [  -0.0001194500000000, -0.0000000700000000,  0.0001132700000000 ]  - [   0.0000645500000000, -0.0000379800000000,  0.0002950100000000 ]  - [   0.0000654200000000,  0.0000410100000000, -0.0000617000000000 ]  - [  -0.0000367900000000, -0.0000033700000000, -0.0001104200000000 ]  - [   0.0000189300000000,  0.0000148600000000, -0.0001100400000000 ]  - [   0.0000189800000000, -0.0000173200000000, -0.0001130200000000 ]  - [   0.0000032100000000, -0.0000262400000000, -0.0000963900000000 ]  - [   0.0000050800000000,  0.0000238700000000, -0.0001262800000000 ]  - [  -0.0000074000000000, -0.0000018300000000, -0.0001118000000000 ]  - [  -0.0000250900000000, -0.0000068500000000, -0.0000913800000000 ]  - [   0.0000480900000000, -0.0000001000000000, -0.0001192000000000 ]  - [  -0.0000228800000000,  0.0000085000000000, -0.0001292600000000 ]  - [  -0.0000597300000000,  0.0000342700000000,  0.0001448900000000 ]  - [  -0.0000575300000000, -0.0000322300000000,  0.0000890300000000 ]  - [   0.0001359700000000,  0.0000015900000000,  0.0001206600000000 ]  - [   0.0000649400000000, -0.0000388400000000,  0.0001736700000000 ]  - [  -0.0001165000000000,  0.0000009300000000,  0.0001154100000000 ]  - [   0.0000648000000000,  0.0000386500000000,  0.0000616300000000 ]  - [  -0.0000049800000000,  0.0000016200000000,  0.0001181900000000 ]  - [   0.0000115000000000, -0.0000708300000000,  0.0001328700000000 ]  - [   0.0000104000000000,  0.0000746900000000,  0.0000989900000000 ]  - [  -0.0000973900000000, -0.0001878700000000,  0.0003868400000000 ]  - [  -0.0000978200000000,  0.0001860600000000, -0.0006270500000000 ]  - [   0.0002178700000000, -0.0000010000000000, -0.0001222300000000 ]  - [   0.0000190200000000, -0.0001148500000000, -0.0000319100000000 ]  - [  -0.0000154900000000, -0.0000025800000000, -0.0001165900000000 ]  - [   0.0000208100000000,  0.0001124600000000, -0.0002034300000000 ]  - [  -0.0004203200000000, -0.0000007500000000, -0.0001231200000000 ]  - [   0.0003364500000000, -0.0002041400000000, -0.0006002200000000 ]  - [   0.0003394400000000,  0.0002044800000000,  0.0003559800000000 ]  - [   0.0036023200000000,  0.0016493700000000,  0.0023518500000000 ]  - [   0.0036656400000000, -0.0016999900000000, -0.0024577800000000 ]  - [  -0.0006957500000000,  0.0000018700000000,  0.0000022400000000 ]  - [  -0.0004740900000000,  0.0004021800000000, -0.0005034900000000 ]  - [   0.0007351500000000, -0.0000049700000000,  0.0000063700000000 ]  - [  -0.0004726700000000, -0.0004042800000000,  0.0005079800000000 ]  - [   0.0002257900000000, -0.0000025900000000, -0.0000008600000000 ]  - [  -0.0001098800000000,  0.0003381500000000, -0.0000735000000000 ]  - [  -0.0001100200000000, -0.0003389700000000,  0.0000747500000000 ]  - [   0.0005253400000000,  0.0000008100000000,  0.0000008900000000 ]  - [  -0.0002591500000000, -0.0000062400000000, -0.0004775800000000 ]  - [  -0.0002590300000000,  0.0000077600000000,  0.0004806400000000 ]  - [   0.0001178400000000,  0.0001524200000000,  0.0001563000000000 ]  - [   0.0001175900000000, -0.0001537400000000, -0.0001548700000000 ]  - [  -0.0001637100000000, -0.0000015400000000,  0.0000007700000000 ]  - [   0.0000683700000000,  0.0002529000000000, -0.0003209800000000 ]  - [  -0.0001828900000000, -0.0000008200000000,  0.0000018100000000 ]  - [   0.0000672300000000, -0.0002527900000000,  0.0003271600000000 ]  - [   0.0000030800000000,  0.0000003700000000, -0.0000072400000000 ]  - [   0.0000035300000000, -0.0000010600000000,  0.0000048700000000 ]  - [  -0.0000077300000000, -0.0000004200000000, -0.0000005000000000 ]  - [  -0.0000005700000000,  0.0000047600000000, -0.0000068900000000 ]  - [   0.0000003800000000,  0.0000007700000000, -0.0000021300000000 ]  - [  -0.0000008300000000, -0.0000048800000000,  0.0000048400000000 ]  - [   0.0000059100000000,  0.0000000800000000, -0.0000010500000000 ]  - [  -0.0000024300000000,  0.0000019800000000, -0.0000012400000000 ]  - [  -0.0000036100000000, -0.0000017800000000, -0.0000016700000000 ]  - [   0.0125992800000000, -0.0031060900000000, -0.0063852400000000 ]  - [   0.0131357600000000,  0.0035144100000000,  0.0069074700000000 ]  - [  -0.0057885200000000, -0.0000015100000000,  0.0000014400000000 ]  - [  -0.0010108100000000,  0.0027444600000000, -0.0004441900000000 ]  - [   0.0016140600000000,  0.0000001300000000, -0.0000010600000000 ]  - [  -0.0010174700000000, -0.0027664500000000,  0.0004524900000000 ]  - [   0.0071312200000000,  0.0000209200000000, -0.0000057500000000 ]  - [  -0.0017671500000000,  0.0019650200000000, -0.0003613600000000 ]  - [  -0.0017836200000000, -0.0019522000000000,  0.0003661200000000 ]  - [   0.0000685300000000, -0.0000084900000000,  0.0000725600000000 ]  - [   0.0000679700000000,  0.0000041200000000, -0.0000753200000000 ]  - [  -0.0001399700000000, -0.0000014800000000,  0.0000009200000000 ]  - [  -0.0000435300000000,  0.0000574700000000,  0.0000133800000000 ]  - [   0.0000813700000000,  0.0000009100000000, -0.0000024300000000 ]  - [  -0.0000416200000000, -0.0000579800000000, -0.0000129800000000 ]  - [   0.0000572800000000,  0.0000007300000000, -0.0000011800000000 ]  - [  -0.0000271600000000,  0.0000631100000000, -0.0000576000000000 ]  - [  -0.0000330600000000, -0.0000618100000000,  0.0000582400000000 ]  - [   0.0004057600000000, -0.0000040200000000, -0.0000027100000000 ]  - [  -0.0002030900000000, -0.0000653900000000,  0.0002239400000000 ]  - [  -0.0002086200000000,  0.0000668500000000, -0.0002307700000000 ]  - [   0.0000420800000000,  0.0002189200000000, -0.0001482800000000 ]  - [   0.0000490000000000, -0.0002184300000000,  0.0001424300000000 ]  - [  -0.0001047000000000, -0.0000011900000000, -0.0000028300000000 ]  - [   0.0001655700000000,  0.0001428600000000,  0.0000817800000000 ]  - [  -0.0003432700000000,  0.0000018700000000, -0.0000034800000000 ]  - [   0.0001677800000000, -0.0001413800000000, -0.0000855400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0651393900000000 ]  - [  -0.0005427400000000, -0.0002190300000000, -0.0023934600000000 ]  - [   0.0005427400000000, -0.0002190300000000, -0.0023934600000000 ]  - [   0.0004610600000000, -0.0003605100000000, -0.0023934600000000 ]  - [  -0.0004610600000000, -0.0003605100000000, -0.0023934600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010052300000000 ]  - [  -0.0000816800000000,  0.0005795400000000, -0.0023934600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010028300000000 ]  - [   0.0000816800000000,  0.0005795400000000, -0.0023934600000000 ]  - [  -0.0047533200000000, -0.0027443300000000,  0.0035916400000000 ]  - [   0.0047533200000000, -0.0027443300000000,  0.0035916400000000 ]  - [   0.0000000000000000,  0.0000922800000000, -0.0008138900000000 ]  - [  -0.0021246400000000,  0.0012266600000000,  0.0008920100000000 ]  - [   0.0000000000000000,  0.0054886700000000,  0.0035916400000000 ]  - [   0.0021246400000000,  0.0012266600000000,  0.0008920100000000 ]  - [   0.0000000000000000, -0.0024533200000000,  0.0008920100000000 ]  - [  -0.0000799200000000, -0.0000461400000000, -0.0008138900000000 ]  - [   0.0000799200000000, -0.0000461400000000, -0.0008138900000000 ]  - [  -0.0000258900000000,  0.0000149500000000,  0.0005928200000000 ]  - [   0.0000258900000000,  0.0000149500000000,  0.0005928200000000 ]  - [   0.0000000000000000, -0.0000181600000000,  0.0005920000000000 ]  - [   0.0000157200000000,  0.0000090800000000,  0.0005920000000000 ]  - [   0.0000000000000000,  0.0000643700000000,  0.0004998000000000 ]  - [  -0.0000157200000000,  0.0000090800000000,  0.0005920000000000 ]  - [   0.0000000000000000, -0.0000299000000000,  0.0005928200000000 ]  - [   0.0000557500000000, -0.0000321900000000,  0.0004998000000000 ]  - [  -0.0000557500000000, -0.0000321900000000,  0.0004998000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004988900000000 ]  - [   0.0000030100000000, -0.0000171600000000,  0.0005078100000000 ]  - [  -0.0000030100000000, -0.0000171600000000,  0.0005078100000000 ]  - [   0.0000133600000000,  0.0000111900000000,  0.0005078100000000 ]  - [  -0.0000133600000000,  0.0000111900000000,  0.0005078100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005134200000000 ]  - [   0.0000163700000000,  0.0000059700000000,  0.0005078100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005113400000000 ]  - [  -0.0000163700000000,  0.0000059700000000,  0.0005078100000000 ]  - [   0.0001054800000000,  0.0000609000000000,  0.0005955500000000 ]  - [  -0.0001054800000000,  0.0000609000000000,  0.0005955500000000 ]  - [   0.0000000000000000, -0.0000915800000000,  0.0005940300000000 ]  - [   0.0001807900000000, -0.0001043800000000,  0.0005030000000000 ]  - [   0.0000000000000000, -0.0001218000000000,  0.0005955500000000 ]  - [  -0.0001807900000000, -0.0001043800000000,  0.0005030000000000 ]  - [   0.0000000000000000,  0.0002087600000000,  0.0005030000000000 ]  - [   0.0000793100000000,  0.0000457900000000,  0.0005940300000000 ]  - [  -0.0000793100000000,  0.0000457900000000,  0.0005940300000000 ]  - [   0.0005063300000000, -0.0002923300000000,  0.0011114700000000 ]  - [  -0.0005063300000000, -0.0002923300000000,  0.0011114700000000 ]  - [   0.0000000000000000, -0.0001003300000000, -0.0001839500000000 ]  - [   0.0000868900000000,  0.0000501700000000, -0.0001839500000000 ]  - [   0.0000000000000000, -0.0005536200000000,  0.0005925100000000 ]  - [  -0.0000868900000000,  0.0000501700000000, -0.0001839500000000 ]  - [   0.0000000000000000,  0.0005846600000000,  0.0011114700000000 ]  - [  -0.0004794500000000,  0.0002768100000000,  0.0005925100000000 ]  - [   0.0004794500000000,  0.0002768100000000,  0.0005925100000000 ]  - [   0.0029282800000000,  0.0016906400000000,  0.0036499400000000 ]  - [  -0.0029282800000000,  0.0016906400000000,  0.0036499400000000 ]  - [   0.0000000000000000, -0.0000134000000000,  0.0006366200000000 ]  - [  -0.0006245200000000,  0.0003605700000000,  0.0005285600000000 ]  - [   0.0000000000000000, -0.0033812900000000,  0.0036499400000000 ]  - [   0.0006245200000000,  0.0003605700000000,  0.0005285600000000 ]  - [   0.0000000000000000, -0.0007211400000000,  0.0005285600000000 ]  - [   0.0000116000000000,  0.0000067000000000,  0.0006366200000000 ]  - [  -0.0000116000000000,  0.0000067000000000,  0.0006366200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0008471400000000 ]  - [  -0.0002169800000000,  0.0000080500000000, -0.0006123000000000 ]  - [   0.0002169800000000,  0.0000080500000000, -0.0006123000000000 ]  - [   0.0001015200000000, -0.0001919300000000, -0.0006123000000000 ]  - [  -0.0001015200000000, -0.0001919300000000, -0.0006123000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003900400000000 ]  - [  -0.0001154600000000,  0.0001838900000000, -0.0006123000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0002377000000000 ]  - [   0.0001154600000000,  0.0001838900000000, -0.0006123000000000 ]  - [  -0.0000059200000000,  0.0000034200000000, -0.0005505500000000 ]  - [   0.0000059200000000,  0.0000034200000000, -0.0005505500000000 ]  - [   0.0000000000000000,  0.0000063500000000, -0.0005433500000000 ]  - [  -0.0000055000000000, -0.0000031800000000, -0.0005433500000000 ]  - [   0.0000000000000000,  0.0000003700000000, -0.0005561900000000 ]  - [   0.0000055000000000, -0.0000031800000000, -0.0005433500000000 ]  - [   0.0000000000000000, -0.0000068400000000, -0.0005505500000000 ]  - [   0.0000003200000000, -0.0000001800000000, -0.0005561900000000 ]  - [  -0.0000003200000000, -0.0000001800000000, -0.0005561900000000 ]  - [  -0.0086790000000000,  0.0050108200000000,  0.0145787600000000 ]  - [   0.0086790000000000,  0.0050108200000000,  0.0145787600000000 ]  - [   0.0000000000000000,  0.0009096500000000,  0.0018230800000000 ]  - [  -0.0007877800000000, -0.0004548300000000,  0.0018230800000000 ]  - [   0.0000000000000000, -0.0010936300000000,  0.0023729500000000 ]  - [   0.0007877800000000, -0.0004548300000000,  0.0018230800000000 ]  - [   0.0000000000000000, -0.0100216500000000,  0.0145787600000000 ]  - [  -0.0009471100000000,  0.0005468100000000,  0.0023729500000000 ]  - [   0.0009471100000000,  0.0005468100000000,  0.0023729500000000 ]  - [   0.0000378100000000,  0.0000218300000000, -0.0005257800000000 ]  - [  -0.0000378100000000,  0.0000218300000000, -0.0005257800000000 ]  - [   0.0000000000000000,  0.0000387500000000, -0.0004959800000000 ]  - [   0.0000031400000000, -0.0000018100000000, -0.0005371800000000 ]  - [   0.0000000000000000, -0.0000436600000000, -0.0005257800000000 ]  - [  -0.0000031400000000, -0.0000018100000000, -0.0005371800000000 ]  - [   0.0000000000000000,  0.0000036200000000, -0.0005371800000000 ]  - [  -0.0000335600000000, -0.0000193700000000, -0.0004959800000000 ]  - [   0.0000335600000000, -0.0000193700000000, -0.0004959800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010554500000000 ]  - [   0.0005172700000000,  0.0000485200000000, -0.0005245100000000 ]  - [  -0.0005172700000000,  0.0000485200000000, -0.0005245100000000 ]  - [  -0.0003006500000000,  0.0004237100000000, -0.0005245100000000 ]  - [   0.0003006500000000,  0.0004237100000000, -0.0005245100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000395900000000 ]  - [   0.0002166100000000, -0.0004722300000000, -0.0005245100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005150800000000 ]  - [  -0.0002166100000000, -0.0004722300000000, -0.0005245100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.0650903700000000 ]  - [   0.0005311800000000,  0.0002207300000000,  0.0024374700000000 ]  - [  -0.0005311800000000,  0.0002207300000000,  0.0024374700000000 ]  - [  -0.0004567500000000,  0.0003496500000000,  0.0024374700000000 ]  - [   0.0004567500000000,  0.0003496500000000,  0.0024374700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010455100000000 ]  - [   0.0000744300000000, -0.0005703800000000,  0.0024374700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010407200000000 ]  - [  -0.0000744300000000, -0.0005703800000000,  0.0024374700000000 ]  - [   0.0047157400000000,  0.0027226300000000, -0.0036092500000000 ]  - [  -0.0047157400000000,  0.0027226300000000, -0.0036092500000000 ]  - [   0.0000000000000000, -0.0000893000000000,  0.0007719300000000 ]  - [   0.0021352200000000, -0.0012327700000000, -0.0009302400000000 ]  - [   0.0000000000000000, -0.0054452700000000, -0.0036092500000000 ]  - [  -0.0021352200000000, -0.0012327700000000, -0.0009302400000000 ]  - [   0.0000000000000000,  0.0024655400000000, -0.0009302400000000 ]  - [   0.0000773400000000,  0.0000446500000000,  0.0007719300000000 ]  - [  -0.0000773400000000,  0.0000446500000000,  0.0007719300000000 ]  - [   0.0000264100000000, -0.0000152500000000, -0.0005657600000000 ]  - [  -0.0000264100000000, -0.0000152500000000, -0.0005657600000000 ]  - [   0.0000000000000000,  0.0000182100000000, -0.0005614800000000 ]  - [  -0.0000157700000000, -0.0000091100000000, -0.0005614800000000 ]  - [   0.0000000000000000, -0.0000632400000000, -0.0004706300000000 ]  - [   0.0000157700000000, -0.0000091100000000, -0.0005614800000000 ]  - [   0.0000000000000000,  0.0000305000000000, -0.0005657600000000 ]  - [  -0.0000547700000000,  0.0000316200000000, -0.0004706300000000 ]  - [   0.0000547700000000,  0.0000316200000000, -0.0004706300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005347500000000 ]  - [  -0.0000030500000000,  0.0000164600000000, -0.0005422100000000 ]  - [   0.0000030500000000,  0.0000164600000000, -0.0005422100000000 ]  - [  -0.0000127300000000, -0.0000108700000000, -0.0005422100000000 ]  - [   0.0000127300000000, -0.0000108700000000, -0.0005422100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005481700000000 ]  - [  -0.0000157800000000, -0.0000055900000000, -0.0005422100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005456100000000 ]  - [   0.0000157800000000, -0.0000055900000000, -0.0005422100000000 ]  - [  -0.0001058200000000, -0.0000610900000000, -0.0005613800000000 ]  - [   0.0001058200000000, -0.0000610900000000, -0.0005613800000000 ]  - [   0.0000000000000000,  0.0000904500000000, -0.0005601700000000 ]  - [  -0.0001810100000000,  0.0001045100000000, -0.0004692100000000 ]  - [   0.0000000000000000,  0.0001221900000000, -0.0005613800000000 ]  - [   0.0001810100000000,  0.0001045100000000, -0.0004692100000000 ]  - [   0.0000000000000000, -0.0002090100000000, -0.0004692100000000 ]  - [  -0.0000783400000000, -0.0000452300000000, -0.0005601700000000 ]  - [   0.0000783400000000, -0.0000452300000000, -0.0005601700000000 ]  - [  -0.0005090200000000,  0.0002938800000000, -0.0011497500000000 ]  - [   0.0005090200000000,  0.0002938800000000, -0.0011497500000000 ]  - [   0.0000000000000000,  0.0001014300000000,  0.0001514800000000 ]  - [  -0.0000878400000000, -0.0000507200000000,  0.0001514800000000 ]  - [   0.0000000000000000,  0.0005570200000000, -0.0006313600000000 ]  - [   0.0000878400000000, -0.0000507200000000,  0.0001514800000000 ]  - [   0.0000000000000000, -0.0005877600000000, -0.0011497500000000 ]  - [   0.0004823900000000, -0.0002785100000000, -0.0006313600000000 ]  - [  -0.0004823900000000, -0.0002785100000000, -0.0006313600000000 ]  - [  -0.0030601400000000, -0.0017667800000000, -0.0037671300000000 ]  - [   0.0030601400000000, -0.0017667800000000, -0.0037671300000000 ]  - [   0.0000000000000000,  0.0000128800000000, -0.0006431000000000 ]  - [   0.0006277500000000, -0.0003624300000000, -0.0005332100000000 ]  - [   0.0000000000000000,  0.0035335500000000, -0.0037671300000000 ]  - [  -0.0006277500000000, -0.0003624300000000, -0.0005332100000000 ]  - [   0.0000000000000000,  0.0007248600000000, -0.0005332100000000 ]  - [  -0.0000111500000000, -0.0000064400000000, -0.0006431000000000 ]  - [   0.0000111500000000, -0.0000064400000000, -0.0006431000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008544800000000 ]  - [   0.0002178000000000, -0.0000078600000000,  0.0006166700000000 ]  - [  -0.0002178000000000, -0.0000078600000000,  0.0006166700000000 ]  - [  -0.0001020900000000,  0.0001925500000000,  0.0006166700000000 ]  - [   0.0001020900000000,  0.0001925500000000,  0.0006166700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003964500000000 ]  - [   0.0001157100000000, -0.0001846900000000,  0.0006166700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002418700000000 ]  - [  -0.0001157100000000, -0.0001846900000000,  0.0006166700000000 ]  - [   0.0000053700000000, -0.0000031000000000,  0.0005507000000000 ]  - [  -0.0000053700000000, -0.0000031000000000,  0.0005507000000000 ]  - [   0.0000000000000000, -0.0000057800000000,  0.0005428100000000 ]  - [   0.0000050100000000,  0.0000028900000000,  0.0005428100000000 ]  - [   0.0000000000000000,  0.0000001800000000,  0.0005555500000000 ]  - [  -0.0000050100000000,  0.0000028900000000,  0.0005428100000000 ]  - [   0.0000000000000000,  0.0000062000000000,  0.0005507000000000 ]  - [   0.0000001600000000, -0.0000000900000000,  0.0005555500000000 ]  - [  -0.0000001600000000, -0.0000000900000000,  0.0005555500000000 ]  - [   0.0083063300000000, -0.0047956600000000, -0.0144573500000000 ]  - [  -0.0083063300000000, -0.0047956600000000, -0.0144573500000000 ]  - [   0.0000000000000000, -0.0009061400000000, -0.0018201800000000 ]  - [   0.0007847400000000,  0.0004530700000000, -0.0018201800000000 ]  - [   0.0000000000000000,  0.0010921400000000, -0.0023645800000000 ]  - [  -0.0007847400000000,  0.0004530700000000, -0.0018201800000000 ]  - [   0.0000000000000000,  0.0095913200000000, -0.0144573500000000 ]  - [   0.0009458200000000, -0.0005460700000000, -0.0023645800000000 ]  - [  -0.0009458200000000, -0.0005460700000000, -0.0023645800000000 ]  - [  -0.0000433700000000, -0.0000250400000000,  0.0005283500000000 ]  - [   0.0000433700000000, -0.0000250400000000,  0.0005283500000000 ]  - [   0.0000000000000000, -0.0000373000000000,  0.0004997200000000 ]  - [  -0.0000064900000000,  0.0000037500000000,  0.0005407300000000 ]  - [   0.0000000000000000,  0.0000500800000000,  0.0005283500000000 ]  - [   0.0000064900000000,  0.0000037500000000,  0.0005407300000000 ]  - [   0.0000000000000000, -0.0000075000000000,  0.0005407300000000 ]  - [   0.0000323000000000,  0.0000186500000000,  0.0004997200000000 ]  - [  -0.0000323000000000,  0.0000186500000000,  0.0004997200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010562100000000 ]  - [  -0.0005164000000000, -0.0000459300000000,  0.0005226100000000 ]  - [   0.0005164000000000, -0.0000459300000000,  0.0005226100000000 ]  - [   0.0002979800000000, -0.0004242500000000,  0.0005226100000000 ]  - [  -0.0002979800000000, -0.0004242500000000,  0.0005226100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000405900000000 ]  - [  -0.0002184200000000,  0.0004701800000000,  0.0005226100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005155800000000 ]  - [   0.0002184200000000,  0.0004701800000000,  0.0005226100000000 ]- atom:   55  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0036667800000000,  0.0017009100000000,  0.0030956600000000 ]  - [  -0.0006951000000000, -0.0000023300000000,  0.0000392500000000 ]  - [   0.0036016500000000, -0.0016461500000000, -0.0028917100000000 ]  - [   0.0002250500000000,  0.0000005000000000,  0.0000439900000000 ]  - [  -0.0001090300000000, -0.0003379400000000,  0.0000321100000000 ]  - [  -0.0001092400000000,  0.0003386200000000,  0.0000542400000000 ]  - [  -0.0004735500000000,  0.0004067400000000, -0.0005850300000000 ]  - [  -0.0004734700000000, -0.0004001200000000,  0.0006675900000000 ]  - [   0.0007351100000000,  0.0000118600000000,  0.0000337300000000 ]  - [   0.0005254400000000, -0.0000002200000000, -0.0000464900000000 ]  - [  -0.0002559600000000,  0.0000626800000000, -0.0002657800000000 ]  - [  -0.0002602600000000, -0.0000647800000000,  0.0001699900000000 ]  - [   0.0001174200000000,  0.0002245200000000,  0.0000544500000000 ]  - [   0.0001179400000000, -0.0002221700000000, -0.0001483200000000 ]  - [  -0.0001633900000000,  0.0000005700000000, -0.0000463300000000 ]  - [   0.0000681900000000,  0.0001820500000000, -0.0001646000000000 ]  - [  -0.0001810100000000,  0.0000013800000000, -0.0000483300000000 ]  - [   0.0000686600000000, -0.0001827200000000,  0.0000691300000000 ]  - [   0.0000055700000000, -0.0000006100000000,  0.0000446700000000 ]  - [  -0.0000030600000000, -0.0000018400000000,  0.0000433900000000 ]  - [  -0.0000026500000000,  0.0000008900000000,  0.0000406500000000 ]  - [  -0.0000003400000000,  0.0000041800000000,  0.0000377000000000 ]  - [  -0.0000003200000000, -0.0000038500000000,  0.0000491000000000 ]  - [   0.0000011400000000,  0.0000006500000000,  0.0000432600000000 ]  - [   0.0000037000000000,  0.0000009100000000,  0.0000374400000000 ]  - [  -0.0000064700000000,  0.0000010600000000,  0.0000439200000000 ]  - [   0.0000025900000000, -0.0000003700000000,  0.0000491400000000 ]  - [   0.0000037000000000, -0.0000009100000000, -0.0000374400000000 ]  - [  -0.0000064700000000, -0.0000010600000000, -0.0000439200000000 ]  - [   0.0000025900000000,  0.0000003700000000, -0.0000491400000000 ]  - [   0.0000011400000000, -0.0000006500000000, -0.0000432600000000 ]  - [  -0.0000003400000000, -0.0000041800000000, -0.0000377000000000 ]  - [  -0.0000003200000000,  0.0000038500000000, -0.0000491000000000 ]  - [  -0.0000030600000000,  0.0000018400000000, -0.0000433900000000 ]  - [  -0.0000026500000000, -0.0000008900000000, -0.0000406500000000 ]  - [   0.0000055700000000,  0.0000006100000000, -0.0000446700000000 ]  - [   0.0005254400000000,  0.0000002200000000,  0.0000464900000000 ]  - [  -0.0002559600000000, -0.0000626800000000,  0.0002657800000000 ]  - [  -0.0002602600000000,  0.0000647800000000, -0.0001699900000000 ]  - [   0.0000686600000000,  0.0001827200000000, -0.0000691300000000 ]  - [   0.0000681900000000, -0.0001820500000000,  0.0001646000000000 ]  - [  -0.0001810100000000, -0.0000013800000000,  0.0000483300000000 ]  - [   0.0001179400000000,  0.0002221700000000,  0.0001483200000000 ]  - [  -0.0001633900000000, -0.0000005700000000,  0.0000463300000000 ]  - [   0.0001174200000000, -0.0002245200000000, -0.0000544500000000 ]  - [   0.0007351100000000, -0.0000118600000000, -0.0000337300000000 ]  - [  -0.0004735500000000, -0.0004067400000000,  0.0005850300000000 ]  - [  -0.0004734700000000,  0.0004001200000000, -0.0006675900000000 ]  - [  -0.0001090300000000,  0.0003379400000000, -0.0000321100000000 ]  - [  -0.0001092400000000, -0.0003386200000000, -0.0000542400000000 ]  - [   0.0002250500000000, -0.0000005000000000, -0.0000439900000000 ]  - [   0.0036667800000000, -0.0017009100000000, -0.0030956600000000 ]  - [  -0.0006951000000000,  0.0000023300000000, -0.0000392500000000 ]  - [   0.0036016500000000,  0.0016461500000000,  0.0028917100000000 ]  - [  -0.0223645200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0035182700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0034786000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002858600000000, -0.0018534400000000,  0.0000932100000000 ]  - [   0.0002792200000000,  0.0018595800000000, -0.0000925400000000 ]  - [   0.0002414000000000,  0.0000013400000000, -0.0000000300000000 ]  - [   0.0002792200000000, -0.0018595800000000,  0.0000925400000000 ]  - [   0.0002414000000000, -0.0000013400000000,  0.0000000300000000 ]  - [   0.0002858600000000,  0.0018534400000000, -0.0000932100000000 ]  - [  -0.0000126400000000,  0.0000030400000000,  0.0000252800000000 ]  - [   0.0000256800000000, -0.0000000500000000,  0.0000012600000000 ]  - [  -0.0000125400000000, -0.0000028900000000, -0.0000222700000000 ]  - [  -0.0000101400000000, -0.0000000600000000,  0.0000013600000000 ]  - [   0.0000070500000000,  0.0000105700000000,  0.0000055600000000 ]  - [   0.0000072100000000, -0.0000106400000000, -0.0000030600000000 ]  - [   0.0000091300000000, -0.0000111400000000,  0.0000258800000000 ]  - [   0.0000085600000000,  0.0000110700000000, -0.0000229600000000 ]  - [  -0.0000173900000000, -0.0000001600000000,  0.0000011800000000 ]  - [  -0.0000173900000000,  0.0000001600000000, -0.0000011800000000 ]  - [   0.0000091300000000,  0.0000111400000000, -0.0000258800000000 ]  - [   0.0000085600000000, -0.0000110700000000,  0.0000229600000000 ]  - [   0.0000070500000000, -0.0000105700000000, -0.0000055600000000 ]  - [   0.0000072100000000,  0.0000106400000000,  0.0000030600000000 ]  - [  -0.0000101400000000,  0.0000000600000000, -0.0000013600000000 ]  - [  -0.0000126400000000, -0.0000030400000000, -0.0000252800000000 ]  - [   0.0000256800000000,  0.0000000500000000, -0.0000012600000000 ]  - [  -0.0000125400000000,  0.0000028900000000,  0.0000222700000000 ]  - [  -0.0020580400000000, -0.0000021300000000, -0.0000033300000000 ]  - [   0.0009592000000000,  0.0005053400000000,  0.0006011700000000 ]  - [   0.0009650600000000, -0.0005038100000000, -0.0005909600000000 ]  - [  -0.0000345300000000, -0.0004617600000000,  0.0002020600000000 ]  - [  -0.0000336500000000,  0.0004535500000000, -0.0001911600000000 ]  - [   0.0000863600000000,  0.0000018100000000,  0.0000037800000000 ]  - [  -0.0000931600000000, -0.0011351000000000,  0.0017215500000000 ]  - [   0.0007596900000000, -0.0000006400000000,  0.0000055200000000 ]  - [  -0.0000844200000000,  0.0011407500000000, -0.0017126100000000 ]  - [  -0.0000113100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000079200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000029500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000024100000000, -0.0000061500000000,  0.0000020700000000 ]  - [  -0.0000026000000000,  0.0000012200000000, -0.0000039000000000 ]  - [   0.0000057800000000,  0.0000005600000000,  0.0000008100000000 ]  - [  -0.0000026000000000, -0.0000012200000000,  0.0000039000000000 ]  - [   0.0000057800000000, -0.0000005600000000, -0.0000008100000000 ]  - [  -0.0000024100000000,  0.0000061500000000, -0.0000020700000000 ]  - [  -0.0000931600000000,  0.0011351000000000, -0.0017215500000000 ]  - [   0.0007596900000000,  0.0000006400000000, -0.0000055200000000 ]  - [  -0.0000844200000000, -0.0011407500000000,  0.0017126100000000 ]  - [   0.0000863600000000, -0.0000018100000000, -0.0000037800000000 ]  - [  -0.0000345300000000,  0.0004617600000000, -0.0002020600000000 ]  - [  -0.0000336500000000, -0.0004535500000000,  0.0001911600000000 ]  - [   0.0009592000000000, -0.0005053400000000, -0.0006011700000000 ]  - [   0.0009650600000000,  0.0005038100000000,  0.0005909600000000 ]  - [  -0.0020580400000000,  0.0000021300000000,  0.0000033300000000 ]- atom:   55  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0024702200000000,  0.0014261800000000,  0.0039403800000000 ]  - [   0.0000000000000000,  0.0000762000000000,  0.0008470000000000 ]  - [  -0.0024702200000000,  0.0014261800000000,  0.0039403800000000 ]  - [   0.0000000000000000, -0.0005371600000000,  0.0007562500000000 ]  - [   0.0000659900000000, -0.0000381000000000,  0.0008470000000000 ]  - [  -0.0000659900000000, -0.0000381000000000,  0.0008470000000000 ]  - [  -0.0004651900000000,  0.0002685800000000,  0.0007562500000000 ]  - [   0.0004651900000000,  0.0002685800000000,  0.0007562500000000 ]  - [   0.0000000000000000, -0.0028523700000000,  0.0039403800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010633300000000 ]  - [  -0.0004399000000000,  0.0000878600000000, -0.0008562000000000 ]  - [   0.0004399000000000,  0.0000878600000000, -0.0008562000000000 ]  - [   0.0001438600000000, -0.0004248900000000, -0.0008562000000000 ]  - [  -0.0001438600000000, -0.0004248900000000, -0.0008562000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006653500000000 ]  - [  -0.0002960400000000,  0.0003370300000000, -0.0008562000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004772200000000 ]  - [   0.0002960400000000,  0.0003370300000000, -0.0008562000000000 ]  - [   0.0000000000000000,  0.0000790900000000, -0.0003170000000000 ]  - [  -0.0000201500000000, -0.0000116300000000, -0.0002943600000000 ]  - [   0.0000201500000000, -0.0000116300000000, -0.0002943600000000 ]  - [   0.0000437200000000,  0.0000252400000000, -0.0003007100000000 ]  - [  -0.0000437200000000,  0.0000252400000000, -0.0003007100000000 ]  - [   0.0000000000000000,  0.0000232700000000, -0.0002943600000000 ]  - [   0.0000684900000000, -0.0000395400000000, -0.0003170000000000 ]  - [   0.0000000000000000, -0.0000504800000000, -0.0003007100000000 ]  - [  -0.0000684900000000, -0.0000395400000000, -0.0003170000000000 ]  - [   0.0000587400000000,  0.0000339200000000, -0.0007810900000000 ]  - [   0.0000000000000000, -0.0000337000000000, -0.0007996400000000 ]  - [  -0.0000587400000000,  0.0000339200000000, -0.0007810900000000 ]  - [   0.0000000000000000,  0.0000602000000000, -0.0008414700000000 ]  - [  -0.0000291900000000,  0.0000168500000000, -0.0007996400000000 ]  - [   0.0000291900000000,  0.0000168500000000, -0.0007996400000000 ]  - [   0.0000521400000000, -0.0000301000000000, -0.0008414700000000 ]  - [  -0.0000521400000000, -0.0000301000000000, -0.0008414700000000 ]  - [   0.0000000000000000, -0.0000678300000000, -0.0007810900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006205600000000 ]  - [   0.0004699900000000,  0.0000459700000000, -0.0003628700000000 ]  - [  -0.0004699900000000,  0.0000459700000000, -0.0003628700000000 ]  - [  -0.0002748000000000,  0.0003840400000000, -0.0003628700000000 ]  - [   0.0002748000000000,  0.0003840400000000, -0.0003628700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000115700000000 ]  - [   0.0001951800000000, -0.0004300000000000, -0.0003628700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000999700000000 ]  - [  -0.0001951800000000, -0.0004300000000000, -0.0003628700000000 ]  - [   0.0000000000000000, -0.0026876400000000,  0.0034432600000000 ]  - [   0.0004981400000000,  0.0002876000000000,  0.0003182300000000 ]  - [  -0.0004981400000000,  0.0002876000000000,  0.0003182300000000 ]  - [  -0.0000416000000000, -0.0000240200000000,  0.0003863000000000 ]  - [   0.0000416000000000, -0.0000240200000000,  0.0003863000000000 ]  - [   0.0000000000000000, -0.0005752000000000,  0.0003182300000000 ]  - [  -0.0023275600000000,  0.0013438200000000,  0.0034432600000000 ]  - [   0.0000000000000000,  0.0000480400000000,  0.0003863000000000 ]  - [   0.0023275600000000,  0.0013438200000000,  0.0034432600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0298026000000000 ]  - [  -0.0000167300000000, -0.0001049400000000, -0.0021154600000000 ]  - [   0.0000167300000000, -0.0001049400000000, -0.0021154600000000 ]  - [   0.0000992400000000,  0.0000379800000000, -0.0021154600000000 ]  - [  -0.0000992400000000,  0.0000379800000000, -0.0021154600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0011455600000000 ]  - [   0.0000825100000000,  0.0000669600000000, -0.0021154600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0011581100000000 ]  - [  -0.0000825100000000,  0.0000669600000000, -0.0021154600000000 ]  - [   0.0000150300000000,  0.0000086700000000,  0.0005887100000000 ]  - [   0.0000000000000000, -0.0000090100000000,  0.0005627500000000 ]  - [  -0.0000150300000000,  0.0000086700000000,  0.0005887100000000 ]  - [   0.0000000000000000,  0.0000429400000000,  0.0005582800000000 ]  - [  -0.0000078100000000,  0.0000045100000000,  0.0005627500000000 ]  - [   0.0000078100000000,  0.0000045100000000,  0.0005627500000000 ]  - [   0.0000371900000000, -0.0000214700000000,  0.0005582800000000 ]  - [  -0.0000371900000000, -0.0000214700000000,  0.0005582800000000 ]  - [   0.0000000000000000, -0.0000173500000000,  0.0005887100000000 ]  - [   0.0000000000000000, -0.0000324400000000,  0.0005830600000000 ]  - [  -0.0000164200000000, -0.0000094800000000,  0.0005319300000000 ]  - [   0.0000164200000000, -0.0000094800000000,  0.0005319300000000 ]  - [  -0.0000060900000000, -0.0000035200000000,  0.0005360000000000 ]  - [   0.0000060900000000, -0.0000035200000000,  0.0005360000000000 ]  - [   0.0000000000000000,  0.0000189600000000,  0.0005319300000000 ]  - [  -0.0000281000000000,  0.0000162200000000,  0.0005830600000000 ]  - [   0.0000000000000000,  0.0000070300000000,  0.0005360000000000 ]  - [   0.0000281000000000,  0.0000162200000000,  0.0005830600000000 ]  - [   0.0000000000000000,  0.0024279200000000,  0.0029246900000000 ]  - [   0.0013178500000000,  0.0007608600000000,  0.0007823000000000 ]  - [  -0.0013178500000000,  0.0007608600000000,  0.0007823000000000 ]  - [   0.0000850800000000,  0.0000491200000000, -0.0001215800000000 ]  - [  -0.0000850800000000,  0.0000491200000000, -0.0001215800000000 ]  - [   0.0000000000000000, -0.0015217300000000,  0.0007823000000000 ]  - [   0.0021026400000000, -0.0012139600000000,  0.0029246900000000 ]  - [   0.0000000000000000, -0.0000982400000000, -0.0001215800000000 ]  - [  -0.0021026400000000, -0.0012139600000000,  0.0029246900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005636300000000 ]  - [  -0.0000414400000000,  0.0000206400000000,  0.0005432700000000 ]  - [   0.0000414400000000,  0.0000206400000000,  0.0005432700000000 ]  - [   0.0000028400000000, -0.0000462100000000,  0.0005432700000000 ]  - [  -0.0000028400000000, -0.0000462100000000,  0.0005432700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005344000000000 ]  - [  -0.0000386000000000,  0.0000255700000000,  0.0005432700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005581000000000 ]  - [   0.0000386000000000,  0.0000255700000000,  0.0005432700000000 ]  - [  -0.0020476200000000, -0.0011821900000000,  0.0028522200000000 ]  - [   0.0000000000000000, -0.0000987500000000, -0.0001576700000000 ]  - [   0.0020476200000000, -0.0011821900000000,  0.0028522200000000 ]  - [   0.0000000000000000, -0.0014892800000000,  0.0007140600000000 ]  - [  -0.0000855200000000,  0.0000493800000000, -0.0001576700000000 ]  - [   0.0000855200000000,  0.0000493800000000, -0.0001576700000000 ]  - [  -0.0012897600000000,  0.0007446400000000,  0.0007140600000000 ]  - [   0.0012897600000000,  0.0007446400000000,  0.0007140600000000 ]  - [   0.0000000000000000,  0.0023643900000000,  0.0028522200000000 ]- atom:   82  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0131564700000000, -0.0034867400000000, -0.0086631300000000 ]  - [  -0.0057894500000000,  0.0000030100000000,  0.0000503900000000 ]  - [   0.0125791900000000,  0.0031367300000000,  0.0083220500000000 ]  - [   0.0071316400000000, -0.0000612800000000,  0.0000979400000000 ]  - [  -0.0017739100000000, -0.0019625700000000,  0.0009984900000000 ]  - [  -0.0017745400000000,  0.0019532800000000, -0.0008996400000000 ]  - [  -0.0010111300000000,  0.0027548300000000, -0.0007374900000000 ]  - [  -0.0010136700000000, -0.0027568400000000,  0.0008390000000000 ]  - [   0.0016113200000000,  0.0000015700000000,  0.0000431200000000 ]  - [   0.0071316400000000,  0.0000612800000000, -0.0000979400000000 ]  - [  -0.0017739100000000,  0.0019625700000000, -0.0009984900000000 ]  - [  -0.0017745400000000, -0.0019532800000000,  0.0008996400000000 ]  - [   0.0125791900000000, -0.0031367300000000, -0.0083220500000000 ]  - [   0.0131564700000000,  0.0034867400000000,  0.0086631300000000 ]  - [  -0.0057894500000000, -0.0000030100000000, -0.0000503900000000 ]  - [  -0.0010136700000000,  0.0027568400000000, -0.0008390000000000 ]  - [   0.0016113200000000, -0.0000015700000000, -0.0000431200000000 ]  - [  -0.0010111300000000, -0.0027548300000000,  0.0007374900000000 ]  - [   0.0004060400000000,  0.0000004700000000,  0.0000464600000000 ]  - [  -0.0002060900000000,  0.0000708200000000, -0.0004729000000000 ]  - [  -0.0002057400000000, -0.0000708400000000,  0.0005655300000000 ]  - [   0.0001679500000000,  0.0001479100000000,  0.0002630000000000 ]  - [   0.0001658800000000, -0.0001483700000000, -0.0001714800000000 ]  - [  -0.0003404500000000, -0.0000008000000000,  0.0000456300000000 ]  - [   0.0000487700000000,  0.0002146500000000, -0.0002556900000000 ]  - [  -0.0001033100000000,  0.0000015400000000,  0.0000443900000000 ]  - [   0.0000459000000000, -0.0002127800000000,  0.0003476000000000 ]  - [   0.0000681000000000,  0.0000084600000000, -0.0000830000000000 ]  - [  -0.0001385900000000,  0.0000003800000000, -0.0000443200000000 ]  - [   0.0000684100000000, -0.0000076700000000, -0.0000069800000000 ]  - [   0.0000802800000000,  0.0000002100000000, -0.0000447200000000 ]  - [  -0.0000414200000000, -0.0000563900000000, -0.0000471900000000 ]  - [  -0.0000422900000000,  0.0000564700000000, -0.0000413700000000 ]  - [  -0.0000302200000000,  0.0000624700000000, -0.0000785900000000 ]  - [  -0.0000303200000000, -0.0000632400000000, -0.0000100300000000 ]  - [   0.0000568100000000, -0.0000002200000000, -0.0000443700000000 ]  - [   0.0000802800000000, -0.0000002100000000,  0.0000447200000000 ]  - [  -0.0000414200000000,  0.0000563900000000,  0.0000471900000000 ]  - [  -0.0000422900000000, -0.0000564700000000,  0.0000413700000000 ]  - [   0.0000684100000000,  0.0000076700000000,  0.0000069800000000 ]  - [   0.0000681000000000, -0.0000084600000000,  0.0000830000000000 ]  - [  -0.0001385900000000, -0.0000003800000000,  0.0000443200000000 ]  - [  -0.0000303200000000,  0.0000632400000000,  0.0000100300000000 ]  - [   0.0000568100000000,  0.0000002200000000,  0.0000443700000000 ]  - [  -0.0000302200000000, -0.0000624700000000,  0.0000785900000000 ]  - [   0.0004060400000000, -0.0000004700000000, -0.0000464600000000 ]  - [  -0.0002060900000000, -0.0000708200000000,  0.0004729000000000 ]  - [  -0.0002057400000000,  0.0000708400000000, -0.0005655300000000 ]  - [   0.0000459000000000,  0.0002127800000000, -0.0003476000000000 ]  - [   0.0000487700000000, -0.0002146500000000,  0.0002556900000000 ]  - [  -0.0001033100000000, -0.0000015400000000, -0.0000443900000000 ]  - [   0.0001658800000000,  0.0001483700000000,  0.0001714800000000 ]  - [  -0.0003404500000000,  0.0000008000000000, -0.0000456300000000 ]  - [   0.0001679500000000, -0.0001479100000000, -0.0002630000000000 ]  - [  -0.0020588100000000,  0.0000033200000000,  0.0000021100000000 ]  - [   0.0009636300000000, -0.0005061200000000, -0.0012970100000000 ]  - [   0.0009573200000000,  0.0005018300000000,  0.0012897300000000 ]  - [  -0.0000869100000000, -0.0011346900000000,  0.0020761200000000 ]  - [  -0.0000915800000000,  0.0011394800000000, -0.0020812200000000 ]  - [   0.0007601700000000, -0.0000000600000000, -0.0000020200000000 ]  - [  -0.0000314300000000, -0.0004576100000000,  0.0000860700000000 ]  - [   0.0000874800000000, -0.0000028000000000,  0.0000026500000000 ]  - [  -0.0000328000000000,  0.0004573800000000, -0.0000870200000000 ]  - [  -0.0000915800000000, -0.0011394800000000,  0.0020812200000000 ]  - [   0.0007601700000000,  0.0000000600000000,  0.0000020200000000 ]  - [  -0.0000869100000000,  0.0011346900000000, -0.0020761200000000 ]  - [  -0.0020588100000000, -0.0000033200000000, -0.0000021100000000 ]  - [   0.0009636300000000,  0.0005061200000000,  0.0012970100000000 ]  - [   0.0009573200000000, -0.0005018300000000, -0.0012897300000000 ]  - [  -0.0000328000000000, -0.0004573800000000,  0.0000870200000000 ]  - [  -0.0000314300000000,  0.0004576100000000, -0.0000860700000000 ]  - [   0.0000874800000000,  0.0000028000000000, -0.0000026500000000 ]  - [  -0.0000088100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000050300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000044000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000021200000000, -0.0000035600000000,  0.0000066500000000 ]  - [  -0.0000018900000000,  0.0000043800000000, -0.0000064400000000 ]  - [   0.0000042300000000,  0.0000002300000000, -0.0000001000000000 ]  - [  -0.0000018900000000, -0.0000043800000000,  0.0000064400000000 ]  - [   0.0000042300000000, -0.0000002300000000,  0.0000001000000000 ]  - [  -0.0000021200000000,  0.0000035600000000, -0.0000066500000000 ]  - [  -0.0855384500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0180093100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0178072000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006049500000000, -0.0106786900000000,  0.0051789500000000 ]  - [  -0.0006286800000000,  0.0107088100000000, -0.0052060600000000 ]  - [   0.0025298600000000,  0.0000015900000000,  0.0000008500000000 ]  - [  -0.0006286800000000, -0.0107088100000000,  0.0052060600000000 ]  - [   0.0025298600000000, -0.0000015900000000, -0.0000008500000000 ]  - [  -0.0006049500000000,  0.0106786900000000, -0.0051789500000000 ]  - [  -0.0002385900000000, -0.0000041200000000, -0.0000019500000000 ]  - [   0.0001209200000000, -0.0001658500000000,  0.0001903200000000 ]  - [   0.0001215700000000,  0.0001681000000000, -0.0001933900000000 ]  - [  -0.0002054400000000, -0.0000221900000000, -0.0002019400000000 ]  - [  -0.0002046200000000,  0.0000259200000000,  0.0001995100000000 ]  - [   0.0004131300000000, -0.0000030300000000, -0.0000016900000000 ]  - [   0.0000801100000000, -0.0001869800000000,  0.0000014400000000 ]  - [  -0.0001595500000000, -0.0000048400000000, -0.0000006000000000 ]  - [   0.0000840100000000,  0.0001893500000000, -0.0000068600000000 ]  - [  -0.0002046200000000, -0.0000259200000000, -0.0001995100000000 ]  - [   0.0004131300000000,  0.0000030300000000,  0.0000016900000000 ]  - [  -0.0002054400000000,  0.0000221900000000,  0.0002019400000000 ]  - [  -0.0002385900000000,  0.0000041200000000,  0.0000019500000000 ]  - [   0.0001209200000000,  0.0001658500000000, -0.0001903200000000 ]  - [   0.0001215700000000, -0.0001681000000000,  0.0001933900000000 ]  - [   0.0000840100000000, -0.0001893500000000,  0.0000068600000000 ]  - [   0.0000801100000000,  0.0001869800000000, -0.0000014400000000 ]  - [  -0.0001595500000000,  0.0000048400000000,  0.0000006000000000 ]- atom:   82  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0064908100000000,  0.0037474700000000,  0.0144489800000000 ]  - [   0.0000000000000000,  0.0005174700000000,  0.0018381600000000 ]  - [   0.0064908100000000,  0.0037474700000000,  0.0144489800000000 ]  - [   0.0000000000000000, -0.0074949400000000,  0.0144489800000000 ]  - [   0.0003621300000000,  0.0002090700000000,  0.0023808300000000 ]  - [  -0.0003621300000000,  0.0002090700000000,  0.0023808300000000 ]  - [  -0.0004481400000000, -0.0002587300000000,  0.0018381600000000 ]  - [   0.0004481400000000, -0.0002587300000000,  0.0018381600000000 ]  - [   0.0000000000000000, -0.0004181500000000,  0.0023808300000000 ]  - [   0.0000000000000000, -0.0078531300000000,  0.0145830000000000 ]  - [  -0.0003670000000000,  0.0002118800000000,  0.0023491800000000 ]  - [   0.0003670000000000,  0.0002118800000000,  0.0023491800000000 ]  - [  -0.0068010100000000,  0.0039265600000000,  0.0145830000000000 ]  - [   0.0068010100000000,  0.0039265600000000,  0.0145830000000000 ]  - [   0.0000000000000000,  0.0005179300000000,  0.0018049700000000 ]  - [  -0.0004485400000000, -0.0002589700000000,  0.0018049700000000 ]  - [   0.0000000000000000, -0.0004237700000000,  0.0023491800000000 ]  - [   0.0004485400000000, -0.0002589700000000,  0.0018049700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010415700000000 ]  - [  -0.0002294300000000,  0.0000336400000000, -0.0005057900000000 ]  - [   0.0002294300000000,  0.0000336400000000, -0.0005057900000000 ]  - [   0.0000855800000000, -0.0002155200000000, -0.0005057900000000 ]  - [  -0.0000855800000000, -0.0002155200000000, -0.0005057900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004926000000000 ]  - [  -0.0001438500000000,  0.0001818700000000, -0.0005057900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000167700000000 ]  - [   0.0001438500000000,  0.0001818700000000, -0.0005057900000000 ]  - [  -0.0000726700000000,  0.0000419600000000, -0.0005458700000000 ]  - [   0.0000000000000000,  0.0000651300000000, -0.0005174900000000 ]  - [   0.0000726700000000,  0.0000419600000000, -0.0005458700000000 ]  - [   0.0000000000000000, -0.0000839200000000, -0.0005458700000000 ]  - [  -0.0000132200000000, -0.0000076300000000, -0.0005535100000000 ]  - [   0.0000132200000000, -0.0000076300000000, -0.0005535100000000 ]  - [  -0.0000564100000000, -0.0000325700000000, -0.0005174900000000 ]  - [   0.0000564100000000, -0.0000325700000000, -0.0005174900000000 ]  - [   0.0000000000000000,  0.0000152600000000, -0.0005535100000000 ]  - [   0.0000000000000000, -0.0000835100000000, -0.0005087400000000 ]  - [   0.0000141800000000, -0.0000081900000000, -0.0005168100000000 ]  - [  -0.0000141800000000, -0.0000081900000000, -0.0005168100000000 ]  - [  -0.0000723200000000,  0.0000417500000000, -0.0005087400000000 ]  - [   0.0000723200000000,  0.0000417500000000, -0.0005087400000000 ]  - [   0.0000000000000000,  0.0000638200000000, -0.0004819300000000 ]  - [  -0.0000552700000000, -0.0000319100000000, -0.0004819300000000 ]  - [   0.0000000000000000,  0.0000163700000000, -0.0005168100000000 ]  - [   0.0000552700000000, -0.0000319100000000, -0.0004819300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0010702100000000 ]  - [   0.0002299000000000,  0.0000328700000000, -0.0005379300000000 ]  - [  -0.0002299000000000,  0.0000328700000000, -0.0005379300000000 ]  - [  -0.0001434100000000,  0.0001826700000000, -0.0005379300000000 ]  - [   0.0001434100000000,  0.0001826700000000, -0.0005379300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000515900000000 ]  - [   0.0000864900000000, -0.0002155300000000, -0.0005379300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005303500000000 ]  - [  -0.0000864900000000, -0.0002155300000000, -0.0005379300000000 ]  - [   0.0000000000000000,  0.0019696300000000,  0.0028689600000000 ]  - [  -0.0005959400000000,  0.0003440700000000,  0.0007531900000000 ]  - [   0.0005959400000000,  0.0003440700000000,  0.0007531900000000 ]  - [   0.0017057500000000, -0.0009848200000000,  0.0028689600000000 ]  - [  -0.0017057500000000, -0.0009848200000000,  0.0028689600000000 ]  - [   0.0000000000000000, -0.0002282100000000, -0.0001491900000000 ]  - [   0.0001976300000000,  0.0001141000000000, -0.0001491900000000 ]  - [   0.0000000000000000, -0.0006881300000000,  0.0007531900000000 ]  - [  -0.0001976300000000,  0.0001141000000000, -0.0001491900000000 ]  - [   0.0017297300000000, -0.0009986600000000,  0.0029044400000000 ]  - [   0.0000000000000000, -0.0002266300000000, -0.0001477700000000 ]  - [  -0.0017297300000000, -0.0009986600000000,  0.0029044400000000 ]  - [   0.0000000000000000,  0.0019973200000000,  0.0029044400000000 ]  - [   0.0005987000000000,  0.0003456600000000,  0.0007540800000000 ]  - [  -0.0005987000000000,  0.0003456600000000,  0.0007540800000000 ]  - [   0.0001962700000000,  0.0001133200000000, -0.0001477700000000 ]  - [  -0.0001962700000000,  0.0001133200000000, -0.0001477700000000 ]  - [   0.0000000000000000, -0.0006913200000000,  0.0007540800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005400600000000 ]  - [   0.0000006900000000, -0.0000034800000000,  0.0005356100000000 ]  - [  -0.0000006900000000, -0.0000034800000000,  0.0005356100000000 ]  - [   0.0000026700000000,  0.0000023400000000,  0.0005356100000000 ]  - [  -0.0000026700000000,  0.0000023400000000,  0.0005356100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005317400000000 ]  - [   0.0000033600000000,  0.0000011400000000,  0.0005356100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005325800000000 ]  - [  -0.0000033600000000,  0.0000011400000000,  0.0005356100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0750664900000000 ]  - [  -0.0000117300000000, -0.0059944900000000, -0.0084014600000000 ]  - [   0.0000117300000000, -0.0059944900000000, -0.0084014600000000 ]  - [   0.0051972400000000,  0.0029870900000000, -0.0084014600000000 ]  - [  -0.0051972400000000,  0.0029870900000000, -0.0084014600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0013860400000000 ]  - [   0.0051855200000000,  0.0030074000000000, -0.0084014600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0013944500000000 ]  - [  -0.0051855200000000,  0.0030074000000000, -0.0084014600000000 ]  - [   0.0000000000000000, -0.0002343400000000,  0.0006330800000000 ]  - [   0.0001949900000000, -0.0001125800000000,  0.0003867600000000 ]  - [  -0.0001949900000000, -0.0001125800000000,  0.0003867600000000 ]  - [  -0.0002029500000000,  0.0001171700000000,  0.0006330800000000 ]  - [   0.0002029500000000,  0.0001171700000000,  0.0006330800000000 ]  - [   0.0000000000000000, -0.0000113600000000,  0.0004994900000000 ]  - [   0.0000098400000000,  0.0000056800000000,  0.0004994900000000 ]  - [   0.0000000000000000,  0.0002251600000000,  0.0003867600000000 ]  - [  -0.0000098400000000,  0.0000056800000000,  0.0004994900000000 ]  - [  -0.0001998400000000,  0.0001153800000000,  0.0006312000000000 ]  - [   0.0000000000000000, -0.0000097400000000,  0.0004981400000000 ]  - [   0.0001998400000000,  0.0001153800000000,  0.0006312000000000 ]  - [   0.0000000000000000, -0.0002307600000000,  0.0006312000000000 ]  - [  -0.0001951700000000, -0.0001126800000000,  0.0003878500000000 ]  - [   0.0001951700000000, -0.0001126800000000,  0.0003878500000000 ]  - [   0.0000084400000000,  0.0000048700000000,  0.0004981400000000 ]  - [  -0.0000084400000000,  0.0000048700000000,  0.0004981400000000 ]  - [   0.0000000000000000,  0.0002253600000000,  0.0003878500000000 ]