# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/347fe4ed-1a77-422b-a978-f6c560e07434/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 RbScO2 / R-3m (166) / materials id 8145](https://mdr.nims.go.jp/datasets/c3fc2307-49f6-4439-b3ea-7501059f32ff)

## 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:  - [     1.625792453333335,     0.938651713333332,     6.383008816666660 ] # a  - [    -1.625792456666665,     0.938651713333332,     6.383008816666660 ] # b  - [     0.000000003333335,    -1.877303426666667,     6.383008816666660 ] # c  points:  - symbol: O  # 1    coordinates: [  0.777568760000000,  0.777568770000001,  0.777568760000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.222431240000000,  0.222431230000002,  0.222431240000000 ]    mass: 15.999400  - symbol: Sc # 3    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Rb # 4    coordinates: [  1.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.307542330180146,     0.177559647323683,     0.052221976015914 ] # a*  - [    -0.307542330180146,     0.177559646231541,     0.052221976015914 ] # b*  - [    -0.000000000000000,    -0.355119293555223,     0.052221976015914 ] # c*unit_cell:  lattice:  - [     3.251584910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.625792460000000,     2.815955140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.149026450000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.555764570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.889097900000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.222431240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Rb # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 10supercell:  lattice:  - [     9.754754730000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.877377380000000,     8.447865419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.149026450000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.444235430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.555764570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.777568760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.889097900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.110902100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.222431240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Sc # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Rb # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.690626650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.690626650000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.122636430000000 ]- # 2 (O)  - [ -2.690626650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.690626650000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.122636430000000 ]- # 3 (Sc)  - [  4.302182310000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.302182310000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.318375220000000 ]- # 4 (Rb)  - [  1.079070980000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.079070990000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.926897630000000 ]dielectric_constant:  - [  4.305713640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.305713640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.789603030000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0815092600000000, -0.0005717500000000, -0.0003667300000000 ]  - [   0.0129890700000000, -0.0015727500000000,  0.0008443600000000 ]  - [   0.0128838700000000,  0.0015254600000000, -0.0002090200000000 ]  - [   0.0003523100000000, -0.0087933500000000,  0.0007104800000000 ]  - [   0.0003195600000000,  0.0088538300000000, -0.0000794100000000 ]  - [   0.0019866900000000,  0.0000269700000000,  0.0003200600000000 ]  - [   0.0003094800000000, -0.0057172500000000,  0.0012445600000000 ]  - [   0.0019864400000000, -0.0000120600000000,  0.0003268400000000 ]  - [   0.0003626100000000,  0.0057338600000000, -0.0005985600000000 ]  - [   0.0040041100000000, -0.0082424500000000,  0.0112241000000000 ]  - [   0.0036739900000000, -0.0000008800000000, -0.0003229000000000 ]  - [   0.0040613100000000,  0.0081607300000000, -0.0117950500000000 ]  - [  -0.0101727000000000, -0.0000373600000000, -0.0003482500000000 ]  - [   0.0114023600000000,  0.0059602200000000,  0.0040031200000000 ]  - [   0.0113029800000000, -0.0059113700000000, -0.0046207000000000 ]  - [   0.0000219900000000, -0.0020931600000000, -0.0003936200000000 ]  - [   0.0000509100000000,  0.0021071200000000, -0.0002560800000000 ]  - [   0.0010713600000000,  0.0000593100000000, -0.0003520100000000 ]  - [  -0.0002308300000000, -0.0000000500000000,  0.0003256500000000 ]  - [   0.0001300400000000, -0.0000921100000000,  0.0006610900000000 ]  - [   0.0001024100000000,  0.0000924400000000, -0.0000093900000000 ]  - [  -0.0001565000000000, -0.0000351300000000,  0.0001775400000000 ]  - [  -0.0001419900000000,  0.0000591300000000,  0.0004744900000000 ]  - [   0.0003217500000000,  0.0000003800000000,  0.0003335500000000 ]  - [   0.0000470800000000, -0.0001741900000000,  0.0005694500000000 ]  - [  -0.0000434800000000,  0.0000006000000000,  0.0003335700000000 ]  - [   0.0000335500000000,  0.0001507700000000,  0.0000843700000000 ]  - [  -0.0000629000000000,  0.0000016300000000, -0.0003238200000000 ]  - [   0.0000220000000000,  0.0000291000000000, -0.0003145600000000 ]  - [   0.0000439500000000, -0.0000424500000000, -0.0003314700000000 ]  - [   0.0000250200000000, -0.0000400900000000, -0.0002954000000000 ]  - [   0.0000108800000000,  0.0000490400000000, -0.0003556400000000 ]  - [  -0.0000297900000000,  0.0000130400000000, -0.0003227100000000 ]  - [  -0.0000422600000000, -0.0000097800000000, -0.0002852800000000 ]  - [   0.0000910500000000, -0.0000083600000000, -0.0003260800000000 ]  - [  -0.0000458300000000,  0.0000075400000000, -0.0003621100000000 ]  - [  -0.0001479600000000, -0.0000452900000000,  0.0002466400000000 ]  - [   0.0003220100000000,  0.0000076800000000,  0.0003290700000000 ]  - [  -0.0001512200000000,  0.0000483300000000,  0.0004069600000000 ]  - [  -0.0002307700000000, -0.0000119900000000,  0.0003258800000000 ]  - [   0.0001222100000000,  0.0000888200000000,  0.0002284500000000 ]  - [   0.0001098600000000, -0.0000964700000000,  0.0004287700000000 ]  - [   0.0000305000000000, -0.0001561300000000,  0.0003490400000000 ]  - [   0.0000507100000000,  0.0001689100000000,  0.0003034500000000 ]  - [  -0.0000445000000000, -0.0000014200000000,  0.0003261400000000 ]  - [  -0.0013678100000000,  0.0000012400000000, -0.0003227100000000 ]  - [   0.0010761300000000, -0.0005837500000000, -0.0016486700000000 ]  - [   0.0010503300000000,  0.0005829800000000,  0.0010010100000000 ]  - [  -0.0003190000000000, -0.0005945900000000,  0.0006779400000000 ]  - [  -0.0003120400000000,  0.0006203700000000, -0.0013179500000000 ]  - [   0.0005869600000000,  0.0000001900000000, -0.0003345600000000 ]  - [   0.0000276800000000, -0.0003389600000000, -0.0000683800000000 ]  - [   0.0000526800000000, -0.0000051600000000, -0.0003240800000000 ]  - [   0.0000115500000000,  0.0003163200000000, -0.0005823100000000 ]  - [   0.0203340700000000, -0.0000657400000000,  0.0000405600000000 ]  - [  -0.0053699200000000,  0.0054514000000000, -0.0009236800000000 ]  - [  -0.0054097900000000, -0.0054077000000000,  0.0009168600000000 ]  - [   0.0097744400000000,  0.0061482700000000,  0.0023373600000000 ]  - [   0.0107762300000000, -0.0054611100000000, -0.0016043800000000 ]  - [  -0.0121701500000000, -0.0000098300000000, -0.0000074500000000 ]  - [  -0.0020037100000000,  0.0058228300000000, -0.0007169800000000 ]  - [   0.0040135300000000, -0.0000043100000000, -0.0000012400000000 ]  - [  -0.0020326700000000, -0.0058925500000000,  0.0007181200000000 ]  - [   0.0001281900000000, -0.0000159500000000, -0.0001504500000000 ]  - [  -0.0002605000000000,  0.0000062500000000, -0.0000013100000000 ]  - [   0.0001265000000000,  0.0000125100000000,  0.0001491500000000 ]  - [   0.0000988600000000, -0.0000109200000000, -0.0000014100000000 ]  - [  -0.0000492100000000, -0.0001398600000000, -0.0000385000000000 ]  - [  -0.0000561000000000,  0.0001366300000000,  0.0000356800000000 ]  - [  -0.0001041400000000,  0.0001013400000000, -0.0001105300000000 ]  - [  -0.0000821100000000, -0.0000879000000000,  0.0001112100000000 ]  - [   0.0001858100000000, -0.0000000100000000, -0.0000004400000000 ]  - [   0.0008900000000000, -0.0000033600000000, -0.0000020400000000 ]  - [  -0.0004490200000000, -0.0002571000000000,  0.0006086000000000 ]  - [  -0.0004407900000000,  0.0002412800000000, -0.0006145500000000 ]  - [   0.0001348300000000,  0.0003869100000000, -0.0002412500000000 ]  - [   0.0001382700000000, -0.0003822600000000,  0.0002374800000000 ]  - [  -0.0002792700000000,  0.0000160200000000, -0.0000017700000000 ]  - [   0.0003921400000000,  0.0004419400000000,  0.0003725300000000 ]  - [  -0.0008107000000000,  0.0000013600000000, -0.0000009300000000 ]  - [   0.0004021600000000, -0.0004447000000000, -0.0003736100000000 ]  - [   0.0039205700000000, -0.0011911400000000,  0.0002873000000000 ]  - [  -0.0014307400000000,  0.0000020000000000,  0.0000097500000000 ]  - [   0.0038368300000000,  0.0011372200000000, -0.0004127900000000 ]  - [   0.0018626400000000, -0.0000025500000000,  0.0000006800000000 ]  - [  -0.0011107100000000, -0.0008979700000000,  0.0014272000000000 ]  - [  -0.0011117400000000,  0.0008934100000000, -0.0014088300000000 ]  - [  -0.0001943800000000,  0.0007150900000000, -0.0001606600000000 ]  - [  -0.0001939100000000, -0.0007128900000000,  0.0001673700000000 ]  - [   0.0004401800000000, -0.0000063300000000, -0.0000022400000000 ]  - [   0.0008999100000000,  0.0000017800000000, -0.0000001300000000 ]  - [  -0.0004208200000000,  0.0000503300000000, -0.0011511100000000 ]  - [  -0.0004207500000000, -0.0000472700000000,  0.0011407500000000 ]  - [   0.0001753900000000,  0.0003426100000000,  0.0005290200000000 ]  - [   0.0001779900000000, -0.0003456000000000, -0.0005363700000000 ]  - [  -0.0002230200000000, -0.0000012800000000, -0.0000027300000000 ]  - [   0.0001356200000000,  0.0003205400000000, -0.0006120500000000 ]  - [  -0.0003898000000000,  0.0000012700000000, -0.0000021900000000 ]  - [   0.0001317700000000, -0.0003214400000000,  0.0006144100000000 ]  - [   0.0000073800000000,  0.0000000700000000, -0.0000014500000000 ]  - [  -0.0000039900000000,  0.0000050900000000,  0.0000059400000000 ]  - [  -0.0000034700000000, -0.0000049700000000, -0.0000091000000000 ]  - [   0.0000059800000000,  0.0000006400000000, -0.0000227800000000 ]  - [   0.0000055800000000, -0.0000011200000000,  0.0000195200000000 ]  - [  -0.0000125600000000,  0.0000001000000000, -0.0000010900000000 ]  - [  -0.0000025400000000,  0.0000064800000000, -0.0000162100000000 ]  - [   0.0000050800000000,  0.0000002600000000, -0.0000019300000000 ]  - [  -0.0000020100000000, -0.0000055100000000,  0.0000135500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0895246500000000 ]  - [  -0.0005476700000000, -0.0007613200000000, -0.0055616900000000 ]  - [   0.0005476700000000, -0.0007613200000000, -0.0055616900000000 ]  - [   0.0009331600000000, -0.0000936400000000, -0.0055616900000000 ]  - [  -0.0009331600000000, -0.0000936400000000, -0.0055616900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0026824300000000 ]  - [   0.0003854900000000,  0.0008549600000000, -0.0055616900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0026818800000000 ]  - [  -0.0003854900000000,  0.0008549600000000, -0.0055616900000000 ]  - [   0.0115697700000000, -0.0066798100000000,  0.0072365400000000 ]  - [   0.0000000000000000,  0.0000897600000000, -0.0015516300000000 ]  - [  -0.0115697700000000, -0.0066798100000000,  0.0072365400000000 ]  - [   0.0000000000000000,  0.0133596200000000,  0.0072365400000000 ]  - [   0.0043074500000000,  0.0024869100000000,  0.0009689100000000 ]  - [  -0.0043074500000000,  0.0024869100000000,  0.0009689100000000 ]  - [  -0.0000777400000000, -0.0000448800000000, -0.0015516300000000 ]  - [   0.0000777400000000, -0.0000448800000000, -0.0015516300000000 ]  - [   0.0000000000000000, -0.0049738100000000,  0.0009689100000000 ]  - [   0.0000000000000000, -0.0001010100000000,  0.0017551900000000 ]  - [   0.0001066300000000, -0.0000615600000000,  0.0015255800000000 ]  - [  -0.0001066300000000, -0.0000615600000000,  0.0015255800000000 ]  - [  -0.0000874800000000,  0.0000505100000000,  0.0017551900000000 ]  - [   0.0000874800000000,  0.0000505100000000,  0.0017551900000000 ]  - [   0.0000000000000000, -0.0000253400000000,  0.0017706700000000 ]  - [   0.0000219400000000,  0.0000126700000000,  0.0017706700000000 ]  - [   0.0000000000000000,  0.0001231300000000,  0.0015255800000000 ]  - [  -0.0000219400000000,  0.0000126700000000,  0.0017706700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010285700000000 ]  - [   0.0000058700000000, -0.0000447000000000,  0.0010374200000000 ]  - [  -0.0000058700000000, -0.0000447000000000,  0.0010374200000000 ]  - [   0.0000357800000000,  0.0000274400000000,  0.0010374200000000 ]  - [  -0.0000357800000000,  0.0000274400000000,  0.0010374200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010561500000000 ]  - [   0.0000416500000000,  0.0000172600000000,  0.0010374200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0010276500000000 ]  - [  -0.0000416500000000,  0.0000172600000000,  0.0010374200000000 ]  - [  -0.0001511000000000,  0.0000872400000000,  0.0017564000000000 ]  - [   0.0000000000000000, -0.0002725200000000,  0.0017695200000000 ]  - [   0.0001511000000000,  0.0000872400000000,  0.0017564000000000 ]  - [   0.0000000000000000, -0.0001744700000000,  0.0017564000000000 ]  - [  -0.0003306900000000, -0.0001909300000000,  0.0015278900000000 ]  - [   0.0003306900000000, -0.0001909300000000,  0.0015278900000000 ]  - [   0.0002360100000000,  0.0001362600000000,  0.0017695200000000 ]  - [  -0.0002360100000000,  0.0001362600000000,  0.0017695200000000 ]  - [   0.0000000000000000,  0.0003818500000000,  0.0015278900000000 ]  - [   0.0000000000000000,  0.0011402400000000,  0.0019608900000000 ]  - [  -0.0013135500000000,  0.0007583800000000,  0.0017420400000000 ]  - [   0.0013135500000000,  0.0007583800000000,  0.0017420400000000 ]  - [   0.0009874800000000, -0.0005701200000000,  0.0019608900000000 ]  - [  -0.0009874800000000, -0.0005701200000000,  0.0019608900000000 ]  - [   0.0000000000000000, -0.0002952000000000, -0.0005146300000000 ]  - [   0.0002556500000000,  0.0001476000000000, -0.0005146300000000 ]  - [   0.0000000000000000, -0.0015167600000000,  0.0017420400000000 ]  - [  -0.0002556500000000,  0.0001476000000000, -0.0005146300000000 ]  - [   0.0000000000000000, -0.0012197300000000,  0.0209387900000000 ]  - [  -0.0022964100000000,  0.0013258300000000,  0.0049038600000000 ]  - [   0.0022964100000000,  0.0013258300000000,  0.0049038600000000 ]  - [  -0.0010563200000000,  0.0006098700000000,  0.0209387900000000 ]  - [   0.0010563200000000,  0.0006098700000000,  0.0209387900000000 ]  - [   0.0000000000000000,  0.0014277500000000,  0.0037800500000000 ]  - [  -0.0012364700000000, -0.0007138800000000,  0.0037800500000000 ]  - [   0.0000000000000000, -0.0026516700000000,  0.0049038600000000 ]  - [   0.0012364700000000, -0.0007138800000000,  0.0037800500000000 ]  - [  -0.0000923300000000,  0.0000533000000000, -0.0015084200000000 ]  - [   0.0000000000000000,  0.0001194300000000, -0.0014252300000000 ]  - [   0.0000923300000000,  0.0000533000000000, -0.0015084200000000 ]  - [   0.0000000000000000, -0.0001066100000000, -0.0015084200000000 ]  - [   0.0000116100000000,  0.0000067100000000, -0.0015260800000000 ]  - [  -0.0000116100000000,  0.0000067100000000, -0.0015260800000000 ]  - [  -0.0001034300000000, -0.0000597100000000, -0.0014252300000000 ]  - [   0.0001034300000000, -0.0000597100000000, -0.0014252300000000 ]  - [   0.0000000000000000, -0.0000134100000000, -0.0015260800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0025130900000000 ]  - [   0.0009049200000000,  0.0004872100000000, -0.0014756300000000 ]  - [  -0.0009049200000000,  0.0004872100000000, -0.0014756300000000 ]  - [  -0.0008744000000000,  0.0005400800000000, -0.0014756300000000 ]  - [   0.0008744000000000,  0.0005400800000000, -0.0014756300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004544400000000 ]  - [   0.0000305200000000, -0.0010272900000000, -0.0014756300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0014513200000000 ]  - [  -0.0000305200000000, -0.0010272900000000, -0.0014756300000000 ]  - [  -0.0027282500000000,  0.0015751500000000,  0.0034028200000000 ]  - [   0.0000000000000000,  0.0000323200000000,  0.0017787800000000 ]  - [   0.0027282500000000,  0.0015751500000000,  0.0034028200000000 ]  - [   0.0000000000000000, -0.0031503100000000,  0.0034028200000000 ]  - [   0.0013774000000000,  0.0007952400000000,  0.0012729500000000 ]  - [  -0.0013774000000000,  0.0007952400000000,  0.0012729500000000 ]  - [  -0.0000279900000000, -0.0000161600000000,  0.0017787800000000 ]  - [   0.0000279900000000, -0.0000161600000000,  0.0017787800000000 ]  - [   0.0000000000000000, -0.0015904900000000,  0.0012729500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0023719100000000 ]  - [  -0.0003290900000000,  0.0000982700000000, -0.0012634600000000 ]  - [   0.0003290900000000,  0.0000982700000000, -0.0012634600000000 ]  - [   0.0000794400000000, -0.0003341300000000, -0.0012634600000000 ]  - [  -0.0000794400000000, -0.0003341300000000, -0.0012634600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007932200000000 ]  - [  -0.0002496500000000,  0.0002358600000000, -0.0012634600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006393100000000 ]  - [   0.0002496500000000,  0.0002358600000000, -0.0012634600000000 ]  - [   0.0000000000000000, -0.0000107100000000, -0.0012417300000000 ]  - [  -0.0000103700000000,  0.0000059900000000, -0.0012551100000000 ]  - [   0.0000103700000000,  0.0000059900000000, -0.0012551100000000 ]  - [  -0.0000092800000000,  0.0000053600000000, -0.0012417300000000 ]  - [   0.0000092800000000,  0.0000053600000000, -0.0012417300000000 ]  - [   0.0000000000000000,  0.0000198900000000, -0.0012080100000000 ]  - [  -0.0000172300000000, -0.0000099500000000, -0.0012080100000000 ]  - [   0.0000000000000000, -0.0000119700000000, -0.0012551100000000 ]  - [   0.0000172300000000, -0.0000099500000000, -0.0012080100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.0899496600000000 ]  - [   0.0005046300000000,  0.0007584600000000,  0.0062244000000000 ]  - [  -0.0005046300000000,  0.0007584600000000,  0.0062244000000000 ]  - [  -0.0009091600000000,  0.0000577900000000,  0.0062244000000000 ]  - [   0.0009091600000000,  0.0000577900000000,  0.0062244000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0033431800000000 ]  - [  -0.0004045300000000, -0.0008162500000000,  0.0062244000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0033497200000000 ]  - [   0.0004045300000000, -0.0008162500000000,  0.0062244000000000 ]  - [  -0.0114503100000000,  0.0066108400000000, -0.0078260000000000 ]  - [   0.0000000000000000, -0.0000685000000000,  0.0008926200000000 ]  - [   0.0114503100000000,  0.0066108400000000, -0.0078260000000000 ]  - [   0.0000000000000000, -0.0132216800000000, -0.0078260000000000 ]  - [  -0.0043171700000000, -0.0024925200000000, -0.0016264500000000 ]  - [   0.0043171700000000, -0.0024925200000000, -0.0016264500000000 ]  - [   0.0000593200000000,  0.0000342500000000,  0.0008926200000000 ]  - [  -0.0000593200000000,  0.0000342500000000,  0.0008926200000000 ]  - [   0.0000000000000000,  0.0049850400000000, -0.0016264500000000 ]  - [   0.0000000000000000,  0.0000839800000000, -0.0011150300000000 ]  - [  -0.0000922600000000,  0.0000532700000000, -0.0008797300000000 ]  - [   0.0000922600000000,  0.0000532700000000, -0.0008797300000000 ]  - [   0.0000727300000000, -0.0000419900000000, -0.0011150300000000 ]  - [  -0.0000727300000000, -0.0000419900000000, -0.0011150300000000 ]  - [   0.0000000000000000,  0.0000260200000000, -0.0011258300000000 ]  - [  -0.0000225400000000, -0.0000130100000000, -0.0011258300000000 ]  - [   0.0000000000000000, -0.0001065300000000, -0.0008797300000000 ]  - [   0.0000225400000000, -0.0000130100000000, -0.0011258300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0016839300000000 ]  - [  -0.0000111400000000,  0.0000350000000000, -0.0016940700000000 ]  - [   0.0000111400000000,  0.0000350000000000, -0.0016940700000000 ]  - [  -0.0000247400000000, -0.0000271500000000, -0.0016940700000000 ]  - [   0.0000247400000000, -0.0000271500000000, -0.0016940700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017106700000000 ]  - [  -0.0000358900000000, -0.0000078500000000, -0.0016940700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0016873900000000 ]  - [   0.0000358900000000, -0.0000078500000000, -0.0016940700000000 ]  - [   0.0001460600000000, -0.0000843300000000, -0.0011124200000000 ]  - [   0.0000000000000000,  0.0002897900000000, -0.0011263100000000 ]  - [  -0.0001460600000000, -0.0000843300000000, -0.0011124200000000 ]  - [   0.0000000000000000,  0.0001686500000000, -0.0011124200000000 ]  - [   0.0003400700000000,  0.0001963400000000, -0.0008804200000000 ]  - [  -0.0003400700000000,  0.0001963400000000, -0.0008804200000000 ]  - [  -0.0002509600000000, -0.0001448900000000, -0.0011263100000000 ]  - [   0.0002509600000000, -0.0001448900000000, -0.0011263100000000 ]  - [   0.0000000000000000, -0.0003926700000000, -0.0008804200000000 ]  - [   0.0000000000000000, -0.0011644800000000, -0.0026191700000000 ]  - [   0.0013353200000000, -0.0007709500000000, -0.0024086900000000 ]  - [  -0.0013353200000000, -0.0007709500000000, -0.0024086900000000 ]  - [  -0.0010084700000000,  0.0005822400000000, -0.0026191700000000 ]  - [   0.0010084700000000,  0.0005822400000000, -0.0026191700000000 ]  - [   0.0000000000000000,  0.0002988900000000, -0.0001330200000000 ]  - [  -0.0002588500000000, -0.0001494500000000, -0.0001330200000000 ]  - [   0.0000000000000000,  0.0015419000000000, -0.0024086900000000 ]  - [   0.0002588500000000, -0.0001494500000000, -0.0001330200000000 ]  - [   0.0000000000000000,  0.0005377000000000, -0.0207031700000000 ]  - [   0.0023136200000000, -0.0013357700000000, -0.0048911200000000 ]  - [  -0.0023136200000000, -0.0013357700000000, -0.0048911200000000 ]  - [   0.0004656600000000, -0.0002688500000000, -0.0207031700000000 ]  - [  -0.0004656600000000, -0.0002688500000000, -0.0207031700000000 ]  - [   0.0000000000000000, -0.0014338300000000, -0.0037804600000000 ]  - [   0.0012417300000000,  0.0007169100000000, -0.0037804600000000 ]  - [   0.0000000000000000,  0.0026715400000000, -0.0048911200000000 ]  - [  -0.0012417300000000,  0.0007169100000000, -0.0037804600000000 ]  - [   0.0000872100000000, -0.0000503500000000,  0.0015154300000000 ]  - [   0.0000000000000000, -0.0001075100000000,  0.0014345200000000 ]  - [  -0.0000872100000000, -0.0000503500000000,  0.0015154300000000 ]  - [   0.0000000000000000,  0.0001007000000000,  0.0015154300000000 ]  - [  -0.0000114800000000, -0.0000066300000000,  0.0015329000000000 ]  - [   0.0000114800000000, -0.0000066300000000,  0.0015329000000000 ]  - [   0.0000931100000000,  0.0000537500000000,  0.0014345200000000 ]  - [  -0.0000931100000000,  0.0000537500000000,  0.0014345200000000 ]  - [   0.0000000000000000,  0.0000132500000000,  0.0015329000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0025242900000000 ]  - [  -0.0009148400000000, -0.0005013400000000,  0.0014809700000000 ]  - [   0.0009148400000000, -0.0005013400000000,  0.0014809700000000 ]  - [   0.0008915900000000, -0.0005416100000000,  0.0014809700000000 ]  - [  -0.0008915900000000, -0.0005416100000000,  0.0014809700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004506100000000 ]  - [  -0.0000232500000000,  0.0010429400000000,  0.0014809700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0014573200000000 ]  - [   0.0000232500000000,  0.0010429400000000,  0.0014809700000000 ]  - [   0.0029219000000000, -0.0016869600000000, -0.0036088900000000 ]  - [   0.0000000000000000, -0.0000343500000000, -0.0017951500000000 ]  - [  -0.0029219000000000, -0.0016869600000000, -0.0036088900000000 ]  - [   0.0000000000000000,  0.0033739200000000, -0.0036088900000000 ]  - [  -0.0013847600000000, -0.0007994900000000, -0.0012889500000000 ]  - [   0.0013847600000000, -0.0007994900000000, -0.0012889500000000 ]  - [   0.0000297500000000,  0.0000171700000000, -0.0017951500000000 ]  - [  -0.0000297500000000,  0.0000171700000000, -0.0017951500000000 ]  - [   0.0000000000000000,  0.0015989800000000, -0.0012889500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0023715400000000 ]  - [   0.0003281900000000, -0.0000992800000000,  0.0012657000000000 ]  - [  -0.0003281900000000, -0.0000992800000000,  0.0012657000000000 ]  - [  -0.0000781200000000,  0.0003338600000000,  0.0012657000000000 ]  - [   0.0000781200000000,  0.0003338600000000,  0.0012657000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008009300000000 ]  - [   0.0002500700000000, -0.0002345900000000,  0.0012657000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006405900000000 ]  - [  -0.0002500700000000, -0.0002345900000000,  0.0012657000000000 ]  - [   0.0000000000000000,  0.0000107200000000,  0.0012478000000000 ]  - [   0.0000101800000000, -0.0000058800000000,  0.0012608800000000 ]  - [  -0.0000101800000000, -0.0000058800000000,  0.0012608800000000 ]  - [   0.0000092900000000, -0.0000053600000000,  0.0012478000000000 ]  - [  -0.0000092900000000, -0.0000053600000000,  0.0012478000000000 ]  - [   0.0000000000000000, -0.0000197800000000,  0.0012140600000000 ]  - [   0.0000171300000000,  0.0000098900000000,  0.0012140600000000 ]  - [   0.0000000000000000,  0.0000117600000000,  0.0012608800000000 ]  - [  -0.0000171300000000,  0.0000098900000000,  0.0012140600000000 ]- atom:   55  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0203322200000000, -0.0000284800000000,  0.0003740800000000 ]  - [  -0.0054046900000000, -0.0054562800000000,  0.0026330200000000 ]  - [  -0.0053750100000000,  0.0054031500000000, -0.0019798500000000 ]  - [  -0.0020040000000000,  0.0058665800000000, -0.0009108400000000 ]  - [  -0.0020308200000000, -0.0058566500000000,  0.0015645000000000 ]  - [   0.0040145500000000,  0.0000036100000000,  0.0003102300000000 ]  - [   0.0108499100000000,  0.0055237800000000, -0.0007450900000000 ]  - [  -0.0121705800000000,  0.0000031700000000,  0.0003320700000000 ]  - [   0.0097150600000000, -0.0060772500000000,  0.0007854500000000 ]  - [   0.0108499100000000, -0.0055237800000000,  0.0007450900000000 ]  - [  -0.0121705800000000, -0.0000031700000000, -0.0003320700000000 ]  - [   0.0097150600000000,  0.0060772500000000, -0.0007854500000000 ]  - [   0.0040145500000000, -0.0000036100000000, -0.0003102300000000 ]  - [  -0.0020040000000000, -0.0058665800000000,  0.0009108400000000 ]  - [  -0.0020308200000000,  0.0058566500000000, -0.0015645000000000 ]  - [  -0.0054046900000000,  0.0054562800000000, -0.0026330200000000 ]  - [  -0.0053750100000000, -0.0054031500000000,  0.0019798500000000 ]  - [   0.0203322200000000,  0.0000284800000000, -0.0003740800000000 ]  - [   0.0008902300000000,  0.0000008900000000,  0.0003196800000000 ]  - [  -0.0004326400000000,  0.0000454200000000, -0.0005874400000000 ]  - [  -0.0004624200000000, -0.0000449400000000,  0.0012322400000000 ]  - [   0.0003897500000000,  0.0002466500000000,  0.0003459200000000 ]  - [   0.0004022200000000, -0.0002233100000000,  0.0002949400000000 ]  - [  -0.0008157500000000, -0.0000005400000000,  0.0003326400000000 ]  - [   0.0001463200000000,  0.0005789300000000, -0.0005617900000000 ]  - [  -0.0002804400000000,  0.0000003100000000,  0.0003293800000000 ]  - [   0.0001308500000000, -0.0006017600000000,  0.0012063400000000 ]  - [   0.0000956000000000,  0.0000019500000000, -0.0003231600000000 ]  - [  -0.0000613600000000, -0.0001426600000000, -0.0003134400000000 ]  - [  -0.0000382300000000,  0.0001291200000000, -0.0003300900000000 ]  - [  -0.0000866300000000,  0.0000975400000000, -0.0004224400000000 ]  - [  -0.0001017300000000, -0.0000897100000000, -0.0002256500000000 ]  - [   0.0001858100000000,  0.0000128900000000, -0.0003220200000000 ]  - [   0.0001294100000000, -0.0000198800000000, -0.0004099100000000 ]  - [  -0.0002561300000000, -0.0000089700000000, -0.0003240700000000 ]  - [   0.0001262500000000,  0.0000177400000000, -0.0002352800000000 ]  - [   0.0001294100000000,  0.0000198800000000,  0.0004099100000000 ]  - [  -0.0002561300000000,  0.0000089700000000,  0.0003240700000000 ]  - [   0.0001262500000000, -0.0000177400000000,  0.0002352800000000 ]  - [   0.0001858100000000, -0.0000128900000000,  0.0003220200000000 ]  - [  -0.0000866300000000, -0.0000975400000000,  0.0004224400000000 ]  - [  -0.0001017300000000,  0.0000897100000000,  0.0002256500000000 ]  - [  -0.0000613600000000,  0.0001426600000000,  0.0003134400000000 ]  - [  -0.0000382300000000, -0.0001291200000000,  0.0003300900000000 ]  - [   0.0000956000000000, -0.0000019500000000,  0.0003231600000000 ]  - [   0.0008902300000000, -0.0000008900000000, -0.0003196800000000 ]  - [  -0.0004326400000000, -0.0000454200000000,  0.0005874400000000 ]  - [  -0.0004624200000000,  0.0000449400000000, -0.0012322400000000 ]  - [   0.0001308500000000,  0.0006017600000000, -0.0012063400000000 ]  - [   0.0001463200000000, -0.0005789300000000,  0.0005617900000000 ]  - [  -0.0002804400000000, -0.0000003100000000, -0.0003293800000000 ]  - [   0.0004022200000000,  0.0002233100000000, -0.0002949400000000 ]  - [  -0.0008157500000000,  0.0000005400000000, -0.0003326400000000 ]  - [   0.0003897500000000, -0.0002466500000000, -0.0003459200000000 ]  - [  -0.1354134800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0445753700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0439638500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008960600000000, -0.0260379100000000,  0.0076558200000000 ]  - [  -0.0009772800000000,  0.0261584800000000, -0.0076950100000000 ]  - [   0.0063677600000000,  0.0000229300000000,  0.0000034100000000 ]  - [  -0.0009772800000000, -0.0261584800000000,  0.0076950100000000 ]  - [   0.0063677600000000, -0.0000229300000000, -0.0000034100000000 ]  - [  -0.0008960600000000,  0.0260379100000000, -0.0076558200000000 ]  - [  -0.0003398800000000,  0.0002154300000000,  0.0003757600000000 ]  - [   0.0006832800000000,  0.0000062000000000, -0.0000001500000000 ]  - [  -0.0003419600000000, -0.0002152100000000, -0.0003756900000000 ]  - [   0.0000288000000000, -0.0000093800000000,  0.0000012600000000 ]  - [  -0.0000038300000000,  0.0003977200000000, -0.0000440900000000 ]  - [  -0.0000162800000000, -0.0004026600000000,  0.0000435600000000 ]  - [   0.0003490200000000, -0.0001847500000000,  0.0004283500000000 ]  - [   0.0003659900000000,  0.0001948800000000, -0.0004271800000000 ]  - [  -0.0007140600000000, -0.0000016100000000, -0.0000010500000000 ]  - [  -0.0007140600000000,  0.0000016100000000,  0.0000010500000000 ]  - [   0.0003490200000000,  0.0001847500000000, -0.0004283500000000 ]  - [   0.0003659900000000, -0.0001948800000000,  0.0004271800000000 ]  - [  -0.0000038300000000, -0.0003977200000000,  0.0000440900000000 ]  - [  -0.0000162800000000,  0.0004026600000000, -0.0000435600000000 ]  - [   0.0000288000000000,  0.0000093800000000, -0.0000012600000000 ]  - [  -0.0003398800000000, -0.0002154300000000, -0.0003757600000000 ]  - [   0.0006832800000000, -0.0000062000000000,  0.0000001500000000 ]  - [  -0.0003419600000000,  0.0002152100000000,  0.0003756900000000 ]  - [   0.0000058500000000,  0.0017479900000000, -0.0059889400000000 ]  - [   0.0016209900000000, -0.0000005100000000, -0.0000038300000000 ]  - [   0.0000249600000000, -0.0017414000000000,  0.0059803700000000 ]  - [  -0.0001919900000000, -0.0000050100000000,  0.0000074900000000 ]  - [   0.0001042400000000,  0.0008753800000000, -0.0001176300000000 ]  - [   0.0001095900000000, -0.0008730600000000,  0.0001193500000000 ]  - [   0.0011936100000000, -0.0008017300000000, -0.0027071400000000 ]  - [   0.0011830700000000,  0.0007925200000000,  0.0026909100000000 ]  - [  -0.0030065700000000,  0.0000108600000000,  0.0000168800000000 ]  - [  -0.0030065700000000, -0.0000108600000000, -0.0000168800000000 ]  - [   0.0011936100000000,  0.0008017300000000,  0.0027071400000000 ]  - [   0.0011830700000000, -0.0007925200000000, -0.0026909100000000 ]  - [   0.0001042400000000, -0.0008753800000000,  0.0001176300000000 ]  - [   0.0001095900000000,  0.0008730600000000, -0.0001193500000000 ]  - [  -0.0001919900000000,  0.0000050100000000, -0.0000074900000000 ]  - [   0.0000058500000000, -0.0017479900000000,  0.0059889400000000 ]  - [   0.0016209900000000,  0.0000005100000000,  0.0000038300000000 ]  - [   0.0000249600000000,  0.0017414000000000, -0.0059803700000000 ]  - [  -0.0000111000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000054600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000060600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000023000000000, -0.0000048700000000,  0.0000262700000000 ]  - [  -0.0000022200000000,  0.0000044000000000, -0.0000262100000000 ]  - [   0.0000044300000000, -0.0000001000000000,  0.0000003100000000 ]  - [  -0.0000022200000000, -0.0000044000000000,  0.0000262100000000 ]  - [   0.0000044300000000,  0.0000001000000000, -0.0000003100000000 ]  - [  -0.0000023000000000,  0.0000048700000000, -0.0000262700000000 ]- atom:   55  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0025346500000000,  0.0210099500000000 ]  - [   0.0009072500000000,  0.0005238000000000,  0.0052087400000000 ]  - [  -0.0009072500000000,  0.0005238000000000,  0.0052087400000000 ]  - [  -0.0007065000000000, -0.0004079000000000,  0.0041020200000000 ]  - [   0.0007065000000000, -0.0004079000000000,  0.0041020200000000 ]  - [   0.0000000000000000, -0.0010476100000000,  0.0052087400000000 ]  - [   0.0021950700000000, -0.0012673200000000,  0.0210099500000000 ]  - [   0.0000000000000000,  0.0008158000000000,  0.0041020200000000 ]  - [  -0.0021950700000000, -0.0012673200000000,  0.0210099500000000 ]  - [  -0.0017502200000000, -0.0010104900000000,  0.0206342700000000 ]  - [   0.0000000000000000,  0.0008378800000000,  0.0034530100000000 ]  - [   0.0017502200000000, -0.0010104900000000,  0.0206342700000000 ]  - [   0.0000000000000000, -0.0010776800000000,  0.0045851800000000 ]  - [   0.0007256300000000, -0.0004189400000000,  0.0034530100000000 ]  - [  -0.0007256300000000, -0.0004189400000000,  0.0034530100000000 ]  - [  -0.0009333000000000,  0.0005388400000000,  0.0045851800000000 ]  - [   0.0009333000000000,  0.0005388400000000,  0.0045851800000000 ]  - [   0.0000000000000000,  0.0020209800000000,  0.0206342700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0021997100000000 ]  - [  -0.0006001600000000, -0.0000801100000000, -0.0011532200000000 ]  - [   0.0006001600000000, -0.0000801100000000, -0.0011532200000000 ]  - [   0.0003694600000000, -0.0004797000000000, -0.0011532200000000 ]  - [  -0.0003694600000000, -0.0004797000000000, -0.0011532200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0011186300000000 ]  - [  -0.0002307000000000,  0.0005598100000000, -0.0011532200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001156600000000 ]  - [   0.0002307000000000,  0.0005598100000000, -0.0011532200000000 ]  - [   0.0000000000000000, -0.0001717200000000, -0.0018380900000000 ]  - [  -0.0000502900000000, -0.0000290300000000, -0.0018544600000000 ]  - [   0.0000502900000000, -0.0000290300000000, -0.0018544600000000 ]  - [  -0.0001021700000000, -0.0000589900000000, -0.0017553400000000 ]  - [   0.0001021700000000, -0.0000589900000000, -0.0017553400000000 ]  - [   0.0000000000000000,  0.0000580700000000, -0.0018544600000000 ]  - [  -0.0001487200000000,  0.0000858600000000, -0.0018380900000000 ]  - [   0.0000000000000000,  0.0001179700000000, -0.0017553400000000 ]  - [   0.0001487200000000,  0.0000858600000000, -0.0018380900000000 ]  - [   0.0001506200000000,  0.0000869600000000, -0.0011830000000000 ]  - [   0.0000000000000000,  0.0001348100000000, -0.0010997800000000 ]  - [  -0.0001506200000000,  0.0000869600000000, -0.0011830000000000 ]  - [   0.0000000000000000,  0.0000312300000000, -0.0012022000000000 ]  - [   0.0001167500000000, -0.0000674100000000, -0.0010997800000000 ]  - [  -0.0001167500000000, -0.0000674100000000, -0.0010997800000000 ]  - [   0.0000270500000000, -0.0000156100000000, -0.0012022000000000 ]  - [  -0.0000270500000000, -0.0000156100000000, -0.0012022000000000 ]  - [   0.0000000000000000, -0.0001739200000000, -0.0011830000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0028347500000000 ]  - [   0.0006227000000000, -0.0000770300000000, -0.0018023400000000 ]  - [  -0.0006227000000000, -0.0000770300000000, -0.0018023400000000 ]  - [  -0.0002446400000000,  0.0005777900000000, -0.0018023400000000 ]  - [   0.0002446400000000,  0.0005777900000000, -0.0018023400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007888600000000 ]  - [   0.0003780600000000, -0.0005007600000000, -0.0018023400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017900800000000 ]  - [  -0.0003780600000000, -0.0005007600000000, -0.0018023400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.1127672400000000 ]  - [  -0.0000428400000000, -0.0088635100000000, -0.0161494200000000 ]  - [   0.0000428400000000, -0.0088635100000000, -0.0161494200000000 ]  - [   0.0076974400000000,  0.0043946600000000, -0.0161494200000000 ]  - [  -0.0076974400000000,  0.0043946600000000, -0.0161494200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0034173000000000 ]  - [   0.0076546100000000,  0.0044688500000000, -0.0161494200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0034205800000000 ]  - [  -0.0076546100000000,  0.0044688500000000, -0.0161494200000000 ]  - [   0.0003774100000000,  0.0002179000000000,  0.0019488100000000 ]  - [   0.0000000000000000, -0.0000500300000000,  0.0015128200000000 ]  - [  -0.0003774100000000,  0.0002179000000000,  0.0019488100000000 ]  - [   0.0000000000000000,  0.0004808200000000,  0.0014139300000000 ]  - [  -0.0000433300000000,  0.0000250200000000,  0.0015128200000000 ]  - [   0.0000433300000000,  0.0000250200000000,  0.0015128200000000 ]  - [   0.0004164000000000, -0.0002404100000000,  0.0014139300000000 ]  - [  -0.0004164000000000, -0.0002404100000000,  0.0014139300000000 ]  - [   0.0000000000000000, -0.0004357900000000,  0.0019488100000000 ]  - [   0.0000000000000000, -0.0004270800000000,  0.0019447600000000 ]  - [  -0.0004379300000000, -0.0002528400000000,  0.0014113300000000 ]  - [   0.0004379300000000, -0.0002528400000000,  0.0014113300000000 ]  - [   0.0000447500000000,  0.0000258400000000,  0.0015154500000000 ]  - [  -0.0000447500000000,  0.0000258400000000,  0.0015154500000000 ]  - [   0.0000000000000000,  0.0005056800000000,  0.0014113300000000 ]  - [  -0.0003698600000000,  0.0002135400000000,  0.0019447600000000 ]  - [   0.0000000000000000, -0.0000516700000000,  0.0015154500000000 ]  - [   0.0003698600000000,  0.0002135400000000,  0.0019447600000000 ]  - [  -0.0043449000000000, -0.0025085300000000,  0.0080258400000000 ]  - [   0.0000000000000000, -0.0003053200000000, -0.0003641200000000 ]  - [   0.0043449000000000, -0.0025085300000000,  0.0080258400000000 ]  - [   0.0000000000000000, -0.0009904900000000,  0.0008913800000000 ]  - [  -0.0002644100000000,  0.0001526600000000, -0.0003641200000000 ]  - [   0.0002644100000000,  0.0001526600000000, -0.0003641200000000 ]  - [  -0.0008577900000000,  0.0004952500000000,  0.0008913800000000 ]  - [   0.0008577900000000,  0.0004952500000000,  0.0008913800000000 ]  - [   0.0000000000000000,  0.0050170600000000,  0.0080258400000000 ]  - [   0.0000000000000000,  0.0050932900000000,  0.0081139300000000 ]  - [   0.0008577900000000,  0.0004952500000000,  0.0008751900000000 ]  - [  -0.0008577900000000,  0.0004952500000000,  0.0008751900000000 ]  - [   0.0002623000000000,  0.0001514400000000, -0.0003778500000000 ]  - [  -0.0002623000000000,  0.0001514400000000, -0.0003778500000000 ]  - [   0.0000000000000000, -0.0009904900000000,  0.0008751900000000 ]  - [   0.0044109200000000, -0.0025466400000000,  0.0081139300000000 ]  - [   0.0000000000000000, -0.0003028800000000, -0.0003778500000000 ]  - [  -0.0044109200000000, -0.0025466400000000,  0.0081139300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013785700000000 ]  - [  -0.0000002200000000, -0.0000126000000000,  0.0013521100000000 ]  - [   0.0000002200000000, -0.0000126000000000,  0.0013521100000000 ]  - [   0.0000110200000000,  0.0000061100000000,  0.0013521100000000 ]  - [  -0.0000110200000000,  0.0000061100000000,  0.0013521100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013386600000000 ]  - [   0.0000108000000000,  0.0000064900000000,  0.0013521100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013374800000000 ]  - [  -0.0000108000000000,  0.0000064900000000,  0.0013521100000000 ]- atom:   82  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0038391000000000, -0.0011301000000000, -0.0024320400000000 ]  - [   0.0039238800000000,  0.0011935700000000,  0.0032178800000000 ]  - [  -0.0014303800000000, -0.0000057100000000,  0.0003190900000000 ]  - [  -0.0001917500000000,  0.0007215600000000,  0.0002971500000000 ]  - [   0.0004413700000000,  0.0000111700000000,  0.0003273500000000 ]  - [  -0.0001919800000000, -0.0007080400000000,  0.0003566500000000 ]  - [   0.0018688900000000,  0.0000048500000000,  0.0003075000000000 ]  - [  -0.0011105600000000,  0.0008962300000000, -0.0010560300000000 ]  - [  -0.0011120600000000, -0.0008972100000000,  0.0016994300000000 ]  - [   0.0009026700000000,  0.0000002200000000, -0.0003256300000000 ]  - [  -0.0004173200000000,  0.0000001200000000, -0.0006582400000000 ]  - [  -0.0004222400000000, -0.0000012400000000,  0.0000012500000000 ]  - [   0.0001769000000000,  0.0002928900000000, -0.0002446200000000 ]  - [   0.0001764900000000, -0.0002996400000000, -0.0004055000000000 ]  - [  -0.0002179600000000, -0.0000045600000000, -0.0003272800000000 ]  - [   0.0001336300000000,  0.0003733700000000, -0.0005756000000000 ]  - [  -0.0003862300000000,  0.0000064200000000, -0.0003280300000000 ]  - [   0.0001350300000000, -0.0003629600000000, -0.0000774800000000 ]  - [   0.0000077400000000, -0.0000008400000000,  0.0003332900000000 ]  - [   0.0000092700000000,  0.0000041800000000,  0.0003161700000000 ]  - [  -0.0000121300000000,  0.0000037200000000,  0.0003250700000000 ]  - [  -0.0000062300000000,  0.0000113600000000,  0.0003142100000000 ]  - [   0.0000130300000000,  0.0000065400000000,  0.0003249100000000 ]  - [  -0.0000012800000000, -0.0000008700000000,  0.0003400400000000 ]  - [   0.0000070600000000, -0.0000083600000000,  0.0003262700000000 ]  - [  -0.0000002000000000, -0.0000003300000000,  0.0003121900000000 ]  - [  -0.0000006100000000, -0.0000141100000000,  0.0003429100000000 ]  - [   0.0000077400000000,  0.0000008400000000, -0.0003332900000000 ]  - [   0.0000092700000000, -0.0000041800000000, -0.0003161700000000 ]  - [  -0.0000121300000000, -0.0000037200000000, -0.0003250700000000 ]  - [  -0.0000006100000000,  0.0000141100000000, -0.0003429100000000 ]  - [   0.0000070600000000,  0.0000083600000000, -0.0003262700000000 ]  - [  -0.0000002000000000,  0.0000003300000000, -0.0003121900000000 ]  - [   0.0000130300000000, -0.0000065400000000, -0.0003249100000000 ]  - [  -0.0000012800000000,  0.0000008700000000, -0.0003400400000000 ]  - [  -0.0000062300000000, -0.0000113600000000, -0.0003142100000000 ]  - [   0.0009026700000000, -0.0000002200000000,  0.0003256300000000 ]  - [  -0.0004173200000000, -0.0000001200000000,  0.0006582400000000 ]  - [  -0.0004222400000000,  0.0000012400000000, -0.0000012500000000 ]  - [   0.0001350300000000,  0.0003629600000000,  0.0000774800000000 ]  - [   0.0001336300000000, -0.0003733700000000,  0.0005756000000000 ]  - [  -0.0003862300000000, -0.0000064200000000,  0.0003280300000000 ]  - [   0.0001764900000000,  0.0002996400000000,  0.0004055000000000 ]  - [  -0.0002179600000000,  0.0000045600000000,  0.0003272800000000 ]  - [   0.0001769000000000, -0.0002928900000000,  0.0002446200000000 ]  - [   0.0038391000000000,  0.0011301000000000,  0.0024320400000000 ]  - [   0.0039238800000000, -0.0011935700000000, -0.0032178800000000 ]  - [  -0.0014303800000000,  0.0000057100000000, -0.0003190900000000 ]  - [  -0.0011120600000000,  0.0008972100000000, -0.0016994300000000 ]  - [   0.0018688900000000, -0.0000048500000000, -0.0003075000000000 ]  - [  -0.0011105600000000, -0.0008962300000000,  0.0010560300000000 ]  - [   0.0004413700000000, -0.0000111700000000, -0.0003273500000000 ]  - [  -0.0001919800000000,  0.0007080400000000, -0.0003566500000000 ]  - [  -0.0001917500000000, -0.0007215600000000, -0.0002971500000000 ]  - [   0.0000250300000000,  0.0017453300000000, -0.0043733700000000 ]  - [   0.0000030000000000, -0.0017429700000000,  0.0043815000000000 ]  - [   0.0016208900000000,  0.0000034100000000,  0.0000031700000000 ]  - [   0.0011902700000000, -0.0007944600000000, -0.0008577500000000 ]  - [  -0.0030058400000000, -0.0000068600000000, -0.0000163500000000 ]  - [   0.0011836200000000,  0.0007996300000000,  0.0008581400000000 ]  - [  -0.0001923200000000, -0.0000013800000000, -0.0000020200000000 ]  - [   0.0001048200000000, -0.0008828800000000,  0.0002644100000000 ]  - [   0.0001072800000000,  0.0008658600000000, -0.0002635500000000 ]  - [  -0.0000132300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000051900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000054500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000035800000000, -0.0000087700000000,  0.0000105000000000 ]  - [  -0.0000050800000000,  0.0000017500000000, -0.0000105200000000 ]  - [   0.0000065100000000, -0.0000027700000000, -0.0000000600000000 ]  - [  -0.0000050800000000, -0.0000017500000000,  0.0000105200000000 ]  - [   0.0000065100000000,  0.0000027700000000,  0.0000000600000000 ]  - [  -0.0000035800000000,  0.0000087700000000, -0.0000105000000000 ]  - [   0.0000250300000000, -0.0017453300000000,  0.0043733700000000 ]  - [   0.0000030000000000,  0.0017429700000000, -0.0043815000000000 ]  - [   0.0016208900000000, -0.0000034100000000, -0.0000031700000000 ]  - [   0.0001072800000000, -0.0008658600000000,  0.0002635500000000 ]  - [  -0.0001923200000000,  0.0000013800000000,  0.0000020200000000 ]  - [   0.0001048200000000,  0.0008828800000000, -0.0002644100000000 ]  - [  -0.0030058400000000,  0.0000068600000000,  0.0000163500000000 ]  - [   0.0011836200000000, -0.0007996300000000, -0.0008581400000000 ]  - [   0.0011902700000000,  0.0007944600000000,  0.0008577500000000 ]  - [  -0.0498575000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0137801500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0133832900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018187200000000, -0.0067546600000000,  0.0001524200000000 ]  - [   0.0018158900000000,  0.0068269500000000, -0.0001529900000000 ]  - [   0.0005611300000000,  0.0000028900000000,  0.0000009700000000 ]  - [   0.0018158900000000, -0.0068269500000000,  0.0001529900000000 ]  - [   0.0005611300000000, -0.0000028900000000, -0.0000009700000000 ]  - [   0.0018187200000000,  0.0067546600000000, -0.0001524200000000 ]  - [  -0.0000124800000000, -0.0000166200000000, -0.0000476200000000 ]  - [  -0.0000128100000000,  0.0000169600000000,  0.0000463400000000 ]  - [   0.0000197900000000,  0.0000000700000000, -0.0000002200000000 ]  - [  -0.0000051300000000, -0.0000145400000000,  0.0000121500000000 ]  - [   0.0000110200000000, -0.0000005200000000, -0.0000006900000000 ]  - [  -0.0000051000000000,  0.0000139400000000, -0.0000129300000000 ]  - [  -0.0000415500000000,  0.0000002000000000, -0.0000004100000000 ]  - [   0.0000150800000000, -0.0000022100000000,  0.0000531400000000 ]  - [   0.0000150400000000,  0.0000026700000000, -0.0000538000000000 ]  - [  -0.0000124800000000,  0.0000166200000000,  0.0000476200000000 ]  - [  -0.0000128100000000, -0.0000169600000000, -0.0000463400000000 ]  - [   0.0000197900000000, -0.0000000700000000,  0.0000002200000000 ]  - [   0.0000150400000000, -0.0000026700000000,  0.0000538000000000 ]  - [  -0.0000415500000000, -0.0000002000000000,  0.0000004100000000 ]  - [   0.0000150800000000,  0.0000022100000000, -0.0000531400000000 ]  - [   0.0000110200000000,  0.0000005200000000,  0.0000006900000000 ]  - [  -0.0000051000000000, -0.0000139400000000,  0.0000129300000000 ]  - [  -0.0000051300000000,  0.0000145400000000, -0.0000121500000000 ]- atom:   82  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0002795600000000, -0.0001614000000000,  0.0039388200000000 ]  - [  -0.0002795600000000, -0.0001614000000000,  0.0039388200000000 ]  - [   0.0000000000000000,  0.0001834300000000,  0.0021177500000000 ]  - [  -0.0001588500000000, -0.0000917100000000,  0.0021177500000000 ]  - [   0.0000000000000000, -0.0016371800000000,  0.0016117100000000 ]  - [   0.0001588500000000, -0.0000917100000000,  0.0021177500000000 ]  - [   0.0000000000000000,  0.0003228100000000,  0.0039388200000000 ]  - [  -0.0014178400000000,  0.0008185900000000,  0.0016117100000000 ]  - [   0.0014178400000000,  0.0008185900000000,  0.0016117100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0027029900000000 ]  - [  -0.0011528200000000,  0.0000499300000000, -0.0015879000000000 ]  - [   0.0011528200000000,  0.0000499300000000, -0.0015879000000000 ]  - [   0.0005331700000000, -0.0010233400000000, -0.0015879000000000 ]  - [  -0.0005331700000000, -0.0010233400000000, -0.0015879000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0011164400000000 ]  - [  -0.0006196500000000,  0.0009734100000000, -0.0015879000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0009593500000000 ]  - [   0.0006196500000000,  0.0009734100000000, -0.0015879000000000 ]  - [   0.0000142600000000,  0.0000082300000000, -0.0009241500000000 ]  - [  -0.0000142600000000,  0.0000082300000000, -0.0009241500000000 ]  - [   0.0000000000000000,  0.0000177800000000, -0.0008873700000000 ]  - [   0.0000003300000000, -0.0000001900000000, -0.0009352200000000 ]  - [   0.0000000000000000, -0.0000164600000000, -0.0009241500000000 ]  - [  -0.0000003300000000, -0.0000001900000000, -0.0009352200000000 ]  - [   0.0000000000000000,  0.0000003800000000, -0.0009352200000000 ]  - [  -0.0000154000000000, -0.0000088900000000, -0.0008873700000000 ]  - [   0.0000154000000000, -0.0000088900000000, -0.0008873700000000 ]  - [  -0.0000181400000000,  0.0000104700000000, -0.0015669600000000 ]  - [   0.0000181400000000,  0.0000104700000000, -0.0015669600000000 ]  - [   0.0000000000000000,  0.0000105700000000, -0.0015335600000000 ]  - [  -0.0000091500000000, -0.0000052800000000, -0.0015335600000000 ]  - [   0.0000000000000000,  0.0000118200000000, -0.0015817300000000 ]  - [   0.0000091500000000, -0.0000052800000000, -0.0015335600000000 ]  - [   0.0000000000000000, -0.0000209400000000, -0.0015669600000000 ]  - [   0.0000102400000000, -0.0000059100000000, -0.0015817300000000 ]  - [  -0.0000102400000000, -0.0000059100000000, -0.0015817300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0020424600000000 ]  - [   0.0011385600000000,  0.0000533000000000, -0.0009426000000000 ]  - [  -0.0011385600000000,  0.0000533000000000, -0.0009426000000000 ]  - [  -0.0006154400000000,  0.0009593700000000, -0.0009426000000000 ]  - [   0.0006154400000000,  0.0009593700000000, -0.0009426000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003170300000000 ]  - [   0.0005231200000000, -0.0010126700000000, -0.0009426000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004803500000000 ]  - [  -0.0005231200000000, -0.0010126700000000, -0.0009426000000000 ]  - [  -0.0004283200000000, -0.0002472900000000,  0.0030760000000000 ]  - [   0.0004283200000000, -0.0002472900000000,  0.0030760000000000 ]  - [   0.0000000000000000,  0.0001886400000000,  0.0014584700000000 ]  - [  -0.0014222200000000,  0.0008211200000000,  0.0009522300000000 ]  - [   0.0000000000000000,  0.0004945800000000,  0.0030760000000000 ]  - [   0.0014222200000000,  0.0008211200000000,  0.0009522300000000 ]  - [   0.0000000000000000, -0.0016422300000000,  0.0009522300000000 ]  - [  -0.0001633700000000, -0.0000943200000000,  0.0014584700000000 ]  - [   0.0001633700000000, -0.0000943200000000,  0.0014584700000000 ]  - [  -0.0060296800000000, -0.0034812400000000,  0.0081155200000000 ]  - [   0.0060296800000000, -0.0034812400000000,  0.0081155200000000 ]  - [   0.0000000000000000, -0.0001381800000000, -0.0003735300000000 ]  - [  -0.0027080700000000,  0.0015635000000000,  0.0008837700000000 ]  - [   0.0000000000000000,  0.0069624700000000,  0.0081155200000000 ]  - [   0.0027080700000000,  0.0015635000000000,  0.0008837700000000 ]  - [   0.0000000000000000, -0.0031270100000000,  0.0008837700000000 ]  - [   0.0001196700000000,  0.0000690900000000, -0.0003735300000000 ]  - [  -0.0001196700000000,  0.0000690900000000, -0.0003735300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013800300000000 ]  - [  -0.0000023100000000, -0.0000261400000000,  0.0013515400000000 ]  - [   0.0000023100000000, -0.0000261400000000,  0.0013515400000000 ]  - [   0.0000237900000000,  0.0000110700000000,  0.0013515400000000 ]  - [  -0.0000237900000000,  0.0000110700000000,  0.0013515400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013355300000000 ]  - [   0.0000214800000000,  0.0000150700000000,  0.0013515400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013387300000000 ]  - [  -0.0000214800000000,  0.0000150700000000,  0.0013515400000000 ]  - [   0.0059436800000000, -0.0034315800000000,  0.0080212900000000 ]  - [  -0.0059436800000000, -0.0034315800000000,  0.0080212900000000 ]  - [   0.0000000000000000, -0.0001462000000000, -0.0003665500000000 ]  - [   0.0001266100000000,  0.0000731000000000, -0.0003665500000000 ]  - [   0.0000000000000000, -0.0031089000000000,  0.0008844500000000 ]  - [  -0.0001266100000000,  0.0000731000000000, -0.0003665500000000 ]  - [   0.0000000000000000,  0.0068631700000000,  0.0080212900000000 ]  - [  -0.0026923900000000,  0.0015544500000000,  0.0008844500000000 ]  - [   0.0026923900000000,  0.0015544500000000,  0.0008844500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0395655300000000 ]  - [  -0.0000345600000000, -0.0001760800000000, -0.0056649500000000 ]  - [   0.0000345600000000, -0.0001760800000000, -0.0056649500000000 ]  - [   0.0001697700000000,  0.0000581100000000, -0.0056649500000000 ]  - [  -0.0001697700000000,  0.0000581100000000, -0.0056649500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0022645300000000 ]  - [   0.0001352100000000,  0.0001179700000000, -0.0056649500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0022651900000000 ]  - [  -0.0001352100000000,  0.0001179700000000, -0.0056649500000000 ]  - [  -0.0000475900000000,  0.0000274700000000,  0.0012235700000000 ]  - [   0.0000475900000000,  0.0000274700000000,  0.0012235700000000 ]  - [   0.0000000000000000, -0.0000149200000000,  0.0010610300000000 ]  - [   0.0000129200000000,  0.0000074600000000,  0.0010610300000000 ]  - [   0.0000000000000000,  0.0000621100000000,  0.0010560200000000 ]  - [  -0.0000129200000000,  0.0000074600000000,  0.0010610300000000 ]  - [   0.0000000000000000, -0.0000549500000000,  0.0012235700000000 ]  - [   0.0000537900000000, -0.0000310600000000,  0.0010560200000000 ]  - [  -0.0000537900000000, -0.0000310600000000,  0.0010560200000000 ]  - [   0.0000469900000000,  0.0000271300000000,  0.0012235500000000 ]  - [  -0.0000469900000000,  0.0000271300000000,  0.0012235500000000 ]  - [   0.0000000000000000, -0.0000150300000000,  0.0010621600000000 ]  - [   0.0000536900000000, -0.0000310000000000,  0.0010571100000000 ]  - [   0.0000000000000000, -0.0000542500000000,  0.0012235500000000 ]  - [  -0.0000536900000000, -0.0000310000000000,  0.0010571100000000 ]  - [   0.0000000000000000,  0.0000619900000000,  0.0010571100000000 ]  - [   0.0000130200000000,  0.0000075200000000,  0.0010621600000000 ]  - [  -0.0000130200000000,  0.0000075200000000,  0.0010621600000000 ]