# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09ff2a21-da3d-4158-8b8f-fdca94ce53ed/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 BiIO / P4/nmm (129) / materials id 22987](https://mdr.nims.go.jp/datasets/a6978115-9baf-441a-8870-e23a5b38b4c7)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.977821070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.977821070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.272827820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.671676640000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.328323360000000 ]    mass: 126.904470  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.867535200000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.132464800000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.251393911994136,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.251393911994136,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.107841967888497 ] # c*unit_cell:  lattice:  - [     3.977821070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.977821070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.272827820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.671676640000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.328323360000000 ]    mass: 126.904470    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.867535200000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.132464800000000 ]    mass: 208.980400    reduced_to: 6supercell:  lattice:  - [    11.933463209999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.933463209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.545655640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: I  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.335838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.835838320000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.164161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.664161680000000 ]    mass: 126.904470    reduced_to: 55  - symbol: Bi # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.433767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.933767600000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.066232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91  - symbol: Bi # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.566232400000000 ]    mass: 208.980400    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -3.852972980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.852972980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.254473210000000 ]- # 2 (O)  - [ -3.852972980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.852972980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.254473210000000 ]- # 3 (I)  - [ -2.243959110000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.243959110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.935516020000000 ]- # 4 (I)  - [ -2.243959110000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.243959110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.935516020000000 ]- # 5 (Bi)  - [  6.096932090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.096932090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.189989230000000 ]- # 6 (Bi)  - [  6.096932090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.096932090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.189989230000000 ]dielectric_constant:  - [  9.308321030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.308321030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.968663810000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0814314900000000,  0.0000000000000000, -0.0010374800000000 ]  - [   0.0040992100000000,  0.0000000000000000, -0.0034374900000000 ]  - [   0.0041065200000000,  0.0000000000000000,  0.0034129500000000 ]  - [  -0.0014532900000000, -0.0000123200000000, -0.0000256500000000 ]  - [   0.0015178600000000,  0.0013145200000000,  0.0001891300000000 ]  - [   0.0015112100000000, -0.0013056000000000, -0.0002000900000000 ]  - [  -0.0014532900000000,  0.0000123200000000, -0.0000256500000000 ]  - [   0.0015178600000000, -0.0013145200000000,  0.0001891300000000 ]  - [   0.0015112100000000,  0.0013056000000000, -0.0002000900000000 ]  - [  -0.0000706200000000,  0.0000000000000000,  0.0000020200000000 ]  - [   0.0000384800000000,  0.0000000000000000, -0.0000087400000000 ]  - [   0.0000381700000000,  0.0000000000000000,  0.0000127300000000 ]  - [  -0.0000125200000000,  0.0000002400000000,  0.0000018900000000 ]  - [   0.0000156400000000,  0.0000750500000000, -0.0000298800000000 ]  - [   0.0000153200000000, -0.0000747600000000,  0.0000340500000000 ]  - [  -0.0000125200000000, -0.0000002400000000,  0.0000018900000000 ]  - [   0.0000156400000000, -0.0000750500000000, -0.0000298800000000 ]  - [   0.0000153200000000,  0.0000747600000000,  0.0000340500000000 ]  - [   0.0061933000000000,  0.0093652000000000,  0.0000711400000000 ]  - [   0.0062663100000000, -0.0095397600000000, -0.0000549400000000 ]  - [   0.0014722800000000, -0.0000010600000000, -0.0000058300000000 ]  - [   0.0061933000000000, -0.0093652000000000,  0.0000711400000000 ]  - [   0.0062663100000000,  0.0095397600000000, -0.0000549400000000 ]  - [   0.0014722800000000,  0.0000010600000000, -0.0000058300000000 ]  - [  -0.0001466900000000,  0.0000000000000000,  0.0009993200000000 ]  - [  -0.0001566800000000,  0.0000000000000000, -0.0010189700000000 ]  - [   0.0008006000000000,  0.0000000000000000, -0.0000084900000000 ]  - [  -0.0000175400000000,  0.0000334500000000,  0.0000069800000000 ]  - [  -0.0000175400000000, -0.0000342900000000, -0.0000031900000000 ]  - [   0.0000512400000000, -0.0000004800000000,  0.0000018900000000 ]  - [  -0.0000175400000000, -0.0000334500000000,  0.0000069800000000 ]  - [  -0.0000175400000000,  0.0000342900000000, -0.0000031900000000 ]  - [   0.0000512400000000,  0.0000004800000000,  0.0000018900000000 ]  - [   0.0000388200000000,  0.0000000000000000,  0.0000237200000000 ]  - [   0.0000388200000000,  0.0000000000000000, -0.0000194700000000 ]  - [  -0.0000430200000000,  0.0000000000000000,  0.0000024600000000 ]  - [  -0.0000123400000000,  0.0000000000000000, -0.0032461900000000 ]  - [  -0.0000124600000000,  0.0000000000000000, -0.0031667400000000 ]  - [   0.0000225700000000,  0.0000000000000000, -0.0032064600000000 ]  - [  -0.0000282700000000,  0.0000046100000000, -0.0032056000000000 ]  - [  -0.0000281100000000, -0.0000046400000000, -0.0032066900000000 ]  - [   0.0001288200000000, -0.0000003000000000, -0.0032063600000000 ]  - [  -0.0000282700000000, -0.0000046100000000, -0.0032056000000000 ]  - [  -0.0000281100000000,  0.0000046400000000, -0.0032066900000000 ]  - [   0.0001288200000000,  0.0000003000000000, -0.0032063600000000 ]  - [   0.0012184800000000,  0.0000000000000000, -0.0003881000000000 ]  - [   0.0012175400000000,  0.0000000000000000, -0.0060575200000000 ]  - [   0.0011957900000000,  0.0000000000000000, -0.0032076100000000 ]  - [  -0.0006931500000000,  0.0003652200000000, -0.0034038000000000 ]  - [  -0.0007229800000000, -0.0003871800000000, -0.0030039900000000 ]  - [   0.0005725800000000,  0.0000008200000000, -0.0032089200000000 ]  - [  -0.0006931500000000, -0.0003652200000000, -0.0034038000000000 ]  - [  -0.0007229800000000,  0.0003871800000000, -0.0030039900000000 ]  - [   0.0005725800000000, -0.0000008200000000, -0.0032089200000000 ]  - [  -0.0018171500000000, -0.0000134800000000,  0.0032110800000000 ]  - [   0.0038815300000000, -0.0035558300000000,  0.0044554600000000 ]  - [   0.0038592300000000,  0.0035323300000000,  0.0019674200000000 ]  - [  -0.0018171500000000,  0.0000134800000000,  0.0032110800000000 ]  - [   0.0038815300000000,  0.0035558300000000,  0.0044554600000000 ]  - [   0.0038592300000000, -0.0035323300000000,  0.0019674200000000 ]  - [  -0.0014978700000000,  0.0000000000000000,  0.0032057600000000 ]  - [   0.0006298100000000,  0.0000000000000000,  0.0029903800000000 ]  - [   0.0006269200000000,  0.0000000000000000,  0.0034227200000000 ]  - [  -0.0000269200000000,  0.0000001500000000,  0.0032075700000000 ]  - [   0.0000424400000000, -0.0000312200000000,  0.0031263200000000 ]  - [   0.0000426600000000,  0.0000315300000000,  0.0032889300000000 ]  - [  -0.0000269200000000, -0.0000001500000000,  0.0032075700000000 ]  - [   0.0000424400000000,  0.0000312200000000,  0.0031263200000000 ]  - [   0.0000426600000000, -0.0000315300000000,  0.0032889300000000 ]  - [  -0.0000124700000000,  0.0000000000000000,  0.0032076100000000 ]  - [  -0.0000094400000000,  0.0000000000000000,  0.0032484900000000 ]  - [  -0.0000081100000000,  0.0000000000000000,  0.0031685200000000 ]  - [   0.0001694800000000,  0.0000002600000000,  0.0099874900000000 ]  - [  -0.0000924700000000,  0.0000483400000000,  0.0099073200000000 ]  - [  -0.0000918500000000, -0.0000479000000000,  0.0100677500000000 ]  - [   0.0001694800000000, -0.0000002600000000,  0.0099874900000000 ]  - [  -0.0000924700000000, -0.0000483400000000,  0.0099073200000000 ]  - [  -0.0000918500000000,  0.0000479000000000,  0.0100677500000000 ]  - [   0.0001083500000000,  0.0000000000000000,  0.0099874500000000 ]  - [  -0.0000846400000000,  0.0000000000000000,  0.0100325900000000 ]  - [  -0.0000844100000000,  0.0000000000000000,  0.0099417500000000 ]  - [   0.0121136100000000, -0.0000247100000000,  0.0100359900000000 ]  - [  -0.0034662800000000,  0.0012994100000000,  0.0121171900000000 ]  - [  -0.0034650300000000, -0.0012908400000000,  0.0078857000000000 ]  - [   0.0121136100000000,  0.0000247100000000,  0.0100359900000000 ]  - [  -0.0034662800000000, -0.0012994100000000,  0.0121171900000000 ]  - [  -0.0034650300000000,  0.0012908400000000,  0.0078857000000000 ]  - [   0.0007709100000000,  0.0000000000000000,  0.0100005700000000 ]  - [  -0.0003991300000000,  0.0000000000000000,  0.0109451400000000 ]  - [  -0.0004137700000000,  0.0000000000000000,  0.0090625000000000 ]  - [   0.0110839300000000,  0.0000000000000000, -0.0160656200000000 ]  - [   0.0124002500000000,  0.0000000000000000, -0.0030009200000000 ]  - [  -0.0062738400000000,  0.0000000000000000, -0.0099797600000000 ]  - [   0.0018365300000000,  0.0034078800000000, -0.0088960300000000 ]  - [   0.0018501000000000, -0.0034340100000000, -0.0110713600000000 ]  - [  -0.0034730400000000, -0.0000031500000000, -0.0099810000000000 ]  - [   0.0018365300000000, -0.0034078800000000, -0.0088960300000000 ]  - [   0.0018501000000000,  0.0034340100000000, -0.0110713600000000 ]  - [  -0.0034730400000000,  0.0000031500000000, -0.0099810000000000 ]  - [   0.0000646800000000,  0.0000000000000000, -0.0101141400000000 ]  - [   0.0000652000000000,  0.0000000000000000, -0.0098711200000000 ]  - [  -0.0001351000000000,  0.0000000000000000, -0.0099926500000000 ]  - [   0.0000241900000000,  0.0000455000000000, -0.0099946100000000 ]  - [   0.0000242700000000, -0.0000470100000000, -0.0099917600000000 ]  - [  -0.0000689600000000, -0.0000011200000000, -0.0099932000000000 ]  - [   0.0000241900000000, -0.0000455000000000, -0.0099946100000000 ]  - [   0.0000242700000000,  0.0000470100000000, -0.0099917600000000 ]  - [  -0.0000689600000000,  0.0000011200000000, -0.0099932000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0720918500000000 ]  - [   0.0034464100000000,  0.0000000000000000, -0.0055668100000000 ]  - [  -0.0034464100000000,  0.0000000000000000, -0.0055668100000000 ]  - [   0.0000000000000000, -0.0034043600000000, -0.0055343200000000 ]  - [  -0.0001950800000000,  0.0001939400000000, -0.0013187800000000 ]  - [   0.0001950800000000,  0.0001939400000000, -0.0013187800000000 ]  - [   0.0000000000000000,  0.0034043600000000, -0.0055343200000000 ]  - [  -0.0001950800000000, -0.0001939400000000, -0.0013187800000000 ]  - [   0.0001950800000000, -0.0001939400000000, -0.0013187800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005677700000000 ]  - [   0.0000109000000000,  0.0000000000000000,  0.0005531700000000 ]  - [  -0.0000109000000000,  0.0000000000000000,  0.0005531700000000 ]  - [   0.0000000000000000, -0.0000103900000000,  0.0005532300000000 ]  - [   0.0000319800000000, -0.0000317200000000,  0.0006302100000000 ]  - [  -0.0000319800000000, -0.0000317200000000,  0.0006302100000000 ]  - [   0.0000000000000000,  0.0000103900000000,  0.0005532300000000 ]  - [   0.0000319800000000,  0.0000317200000000,  0.0006302100000000 ]  - [  -0.0000319800000000,  0.0000317200000000,  0.0006302100000000 ]  - [   0.0000867200000000, -0.0000399400000000, -0.0032077300000000 ]  - [  -0.0000867200000000, -0.0000399400000000, -0.0032077300000000 ]  - [   0.0000000000000000, -0.0010108700000000, -0.0016052200000000 ]  - [   0.0000867200000000,  0.0000399400000000, -0.0032077300000000 ]  - [  -0.0000867200000000,  0.0000399400000000, -0.0032077300000000 ]  - [   0.0000000000000000,  0.0010108700000000, -0.0016052200000000 ]  - [   0.0010078200000000,  0.0000000000000000, -0.0016082700000000 ]  - [  -0.0010078200000000,  0.0000000000000000, -0.0016082700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018341200000000 ]  - [   0.0000048800000000, -0.0000055400000000,  0.0005539000000000 ]  - [  -0.0000048800000000, -0.0000055400000000,  0.0005539000000000 ]  - [   0.0000000000000000, -0.0000220900000000,  0.0005990100000000 ]  - [   0.0000048800000000,  0.0000055400000000,  0.0005539000000000 ]  - [  -0.0000048800000000,  0.0000055400000000,  0.0005539000000000 ]  - [   0.0000000000000000,  0.0000220900000000,  0.0005990100000000 ]  - [   0.0000213100000000,  0.0000000000000000,  0.0005997700000000 ]  - [  -0.0000213100000000,  0.0000000000000000,  0.0005997700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007541900000000 ]  - [  -0.0000029000000000,  0.0000000000000000, -0.0029942100000000 ]  - [   0.0000029000000000,  0.0000000000000000, -0.0029942100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0030200200000000 ]  - [  -0.0000456600000000,  0.0000478800000000, -0.0029528800000000 ]  - [   0.0000456600000000,  0.0000478800000000, -0.0029528800000000 ]  - [   0.0000000000000000,  0.0000686600000000, -0.0029105400000000 ]  - [  -0.0000456600000000, -0.0000478800000000, -0.0029528800000000 ]  - [   0.0000456600000000, -0.0000478800000000, -0.0029528800000000 ]  - [   0.0000000000000000, -0.0000686600000000, -0.0029105400000000 ]  - [   0.0026528100000000,  0.0000000000000000, -0.0007629700000000 ]  - [  -0.0026528100000000,  0.0000000000000000, -0.0007629700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0038917100000000 ]  - [   0.0023756200000000, -0.0018583900000000, -0.0026245500000000 ]  - [  -0.0023756200000000, -0.0018583900000000, -0.0026245500000000 ]  - [   0.0000000000000000,  0.0001972200000000, -0.0035059100000000 ]  - [   0.0023756200000000,  0.0018583900000000, -0.0026245500000000 ]  - [  -0.0023756200000000,  0.0018583900000000, -0.0026245500000000 ]  - [   0.0000000000000000, -0.0001972200000000, -0.0035059100000000 ]  - [   0.0000000000000000, -0.0027098900000000,  0.0057154500000000 ]  - [   0.0018547900000000, -0.0023723000000000,  0.0037891500000000 ]  - [  -0.0018547900000000, -0.0023723000000000,  0.0037891500000000 ]  - [   0.0000000000000000,  0.0027098900000000,  0.0057154500000000 ]  - [   0.0018547900000000,  0.0023723000000000,  0.0037891500000000 ]  - [  -0.0018547900000000,  0.0023723000000000,  0.0037891500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0025167800000000 ]  - [  -0.0001970400000000,  0.0000000000000000,  0.0029083200000000 ]  - [   0.0001970400000000,  0.0000000000000000,  0.0029083200000000 ]  - [   0.0000000000000000,  0.0000033300000000,  0.0034192500000000 ]  - [  -0.0000479900000000,  0.0000455800000000,  0.0034599800000000 ]  - [   0.0000479900000000,  0.0000455800000000,  0.0034599800000000 ]  - [   0.0000000000000000, -0.0000033300000000,  0.0034192500000000 ]  - [  -0.0000479900000000, -0.0000455800000000,  0.0034599800000000 ]  - [   0.0000479900000000, -0.0000455800000000,  0.0034599800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0033943900000000 ]  - [  -0.0000699900000000,  0.0000000000000000,  0.0035052000000000 ]  - [   0.0000699900000000,  0.0000000000000000,  0.0035052000000000 ]  - [   0.0000000000000000,  0.0000589200000000,  0.0091105100000000 ]  - [  -0.0000494700000000,  0.0000350300000000,  0.0091715800000000 ]  - [   0.0000494700000000,  0.0000350300000000,  0.0091715800000000 ]  - [   0.0000000000000000, -0.0000589200000000,  0.0091105100000000 ]  - [  -0.0000494700000000, -0.0000350300000000,  0.0091715800000000 ]  - [   0.0000494700000000, -0.0000350300000000,  0.0091715800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0092390700000000 ]  - [  -0.0000288600000000,  0.0000000000000000,  0.0090955200000000 ]  - [   0.0000288600000000,  0.0000000000000000,  0.0090955200000000 ]  - [   0.0000000000000000,  0.0042227000000000,  0.0280810600000000 ]  - [   0.0017214600000000,  0.0009890600000000,  0.0130373200000000 ]  - [  -0.0017214600000000,  0.0009890600000000,  0.0130373200000000 ]  - [   0.0000000000000000, -0.0042227000000000,  0.0280810600000000 ]  - [   0.0017214600000000, -0.0009890600000000,  0.0130373200000000 ]  - [  -0.0017214600000000, -0.0009890600000000,  0.0130373200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0113000400000000 ]  - [   0.0013922100000000,  0.0000000000000000,  0.0121555700000000 ]  - [  -0.0013922100000000,  0.0000000000000000,  0.0121555700000000 ]  - [  -0.0047989600000000,  0.0000000000000000,  0.0084231700000000 ]  - [   0.0047989600000000,  0.0000000000000000,  0.0084231700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0086988600000000 ]  - [  -0.0009675400000000, -0.0017115200000000, -0.0069288900000000 ]  - [   0.0009675400000000, -0.0017115200000000, -0.0069288900000000 ]  - [   0.0000000000000000, -0.0013910200000000, -0.0078267700000000 ]  - [  -0.0009675400000000,  0.0017115200000000, -0.0069288900000000 ]  - [   0.0009675400000000,  0.0017115200000000, -0.0069288900000000 ]  - [   0.0000000000000000,  0.0013910200000000, -0.0078267700000000 ]  - [  -0.0000588200000000,  0.0000000000000000, -0.0108688700000000 ]  - [   0.0000588200000000,  0.0000000000000000, -0.0108688700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0107396500000000 ]  - [  -0.0000344600000000,  0.0000464700000000, -0.0108092900000000 ]  - [   0.0000344600000000,  0.0000464700000000, -0.0108092900000000 ]  - [   0.0000000000000000,  0.0000257600000000, -0.0108834000000000 ]  - [  -0.0000344600000000, -0.0000464700000000, -0.0108092900000000 ]  - [   0.0000344600000000, -0.0000464700000000, -0.0108092900000000 ]  - [   0.0000000000000000, -0.0000257600000000, -0.0108834000000000 ]- atom:   37  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000132900000000,  0.0000000000000000, -0.0000018700000000 ]  - [   0.0000230500000000,  0.0000000000000000,  0.0000010900000000 ]  - [  -0.0000119700000000,  0.0000000000000000,  0.0000039200000000 ]  - [  -0.0000283300000000,  0.0000318600000000, -0.0000447700000000 ]  - [   0.0001286000000000, -0.0000002700000000,  0.0000006600000000 ]  - [  -0.0000269700000000, -0.0000323600000000,  0.0000459000000000 ]  - [  -0.0000283300000000, -0.0000318600000000, -0.0000447700000000 ]  - [   0.0001286000000000,  0.0000002700000000,  0.0000006600000000 ]  - [  -0.0000269700000000,  0.0000323600000000,  0.0000459000000000 ]  - [   0.0012157800000000,  0.0000000000000000,  0.0026868200000000 ]  - [   0.0011966600000000,  0.0000000000000000,  0.0000005600000000 ]  - [   0.0012214400000000,  0.0000000000000000, -0.0026753200000000 ]  - [  -0.0007110400000000,  0.0035618700000000,  0.0023812000000000 ]  - [   0.0005734100000000,  0.0000048400000000,  0.0000005800000000 ]  - [  -0.0007039800000000, -0.0035271800000000, -0.0023674700000000 ]  - [  -0.0007110400000000, -0.0035618700000000,  0.0023812000000000 ]  - [   0.0005734100000000, -0.0000048400000000,  0.0000005800000000 ]  - [  -0.0007039800000000,  0.0035271800000000, -0.0023674700000000 ]  - [  -0.0000260200000000,  0.0000008900000000,  0.0000007400000000 ]  - [   0.0000426300000000,  0.0000050300000000, -0.0000472600000000 ]  - [   0.0000431700000000, -0.0000041400000000,  0.0000485800000000 ]  - [  -0.0000260200000000, -0.0000008900000000,  0.0000007400000000 ]  - [   0.0000426300000000, -0.0000050300000000, -0.0000472600000000 ]  - [   0.0000431700000000,  0.0000041400000000,  0.0000485800000000 ]  - [  -0.0000128900000000,  0.0000000000000000,  0.0000007600000000 ]  - [  -0.0000081900000000,  0.0000000000000000, -0.0000688100000000 ]  - [  -0.0000082600000000,  0.0000000000000000,  0.0000698800000000 ]  - [  -0.0018165500000000,  0.0000147300000000, -0.0000184300000000 ]  - [   0.0038787100000000,  0.0003792200000000,  0.0018626500000000 ]  - [   0.0038630500000000, -0.0003741300000000, -0.0018499300000000 ]  - [  -0.0018165500000000, -0.0000147300000000, -0.0000184300000000 ]  - [   0.0038787100000000, -0.0003792200000000,  0.0018626500000000 ]  - [   0.0038630500000000,  0.0003741300000000, -0.0018499300000000 ]  - [  -0.0014983600000000,  0.0000000000000000, -0.0000014900000000 ]  - [   0.0006281600000000,  0.0000000000000000, -0.0001987600000000 ]  - [   0.0006318500000000,  0.0000000000000000,  0.0001948700000000 ]  - [  -0.0276780600000000,  0.0000000000000000, -0.0034042300000000 ]  - [   0.0054339600000000,  0.0000000000000000, -0.0023313200000000 ]  - [   0.0053106100000000,  0.0000000000000000, -0.0040633700000000 ]  - [  -0.0005640600000000, -0.0000154000000000, -0.0032111300000000 ]  - [   0.0006533500000000,  0.0005343100000000, -0.0035847500000000 ]  - [   0.0006531000000000, -0.0005325400000000, -0.0028302300000000 ]  - [  -0.0005640600000000,  0.0000154000000000, -0.0032111300000000 ]  - [   0.0006533500000000, -0.0005343100000000, -0.0035847500000000 ]  - [   0.0006531000000000,  0.0005325400000000, -0.0028302300000000 ]  - [  -0.0000077500000000,  0.0000000000000000, -0.0032065900000000 ]  - [   0.0000134700000000,  0.0000000000000000, -0.0032101400000000 ]  - [   0.0000136400000000,  0.0000000000000000, -0.0032005600000000 ]  - [  -0.0000247300000000, -0.0000003500000000, -0.0032056400000000 ]  - [   0.0000197900000000, -0.0000109800000000, -0.0032083400000000 ]  - [   0.0000203700000000,  0.0000108100000000, -0.0032004500000000 ]  - [  -0.0000247300000000,  0.0000003500000000, -0.0032056400000000 ]  - [   0.0000197900000000,  0.0000109800000000, -0.0032083400000000 ]  - [   0.0000203700000000, -0.0000108100000000, -0.0032004500000000 ]  - [   0.0002971600000000, -0.0003172000000000,  0.0027187100000000 ]  - [   0.0000206800000000,  0.0000003600000000,  0.0032049900000000 ]  - [   0.0002948500000000,  0.0003128800000000,  0.0036870100000000 ]  - [   0.0002971600000000,  0.0003172000000000,  0.0027187100000000 ]  - [   0.0000206800000000, -0.0000003600000000,  0.0032049900000000 ]  - [   0.0002948500000000, -0.0003128800000000,  0.0036870100000000 ]  - [  -0.0000128800000000,  0.0000000000000000,  0.0032081300000000 ]  - [   0.0000974700000000,  0.0000000000000000,  0.0032041600000000 ]  - [  -0.0000129300000000,  0.0000000000000000,  0.0032027100000000 ]  - [  -0.0001744400000000, -0.0000692000000000,  0.0032468000000000 ]  - [   0.0005333900000000, -0.0000007100000000,  0.0032049500000000 ]  - [  -0.0001730800000000,  0.0000695000000000,  0.0031637700000000 ]  - [  -0.0001744400000000,  0.0000692000000000,  0.0032468000000000 ]  - [   0.0005333900000000,  0.0000007100000000,  0.0032049500000000 ]  - [  -0.0001730800000000, -0.0000695000000000,  0.0031637700000000 ]  - [  -0.0001037400000000,  0.0000000000000000,  0.0034386000000000 ]  - [   0.0003767200000000,  0.0000000000000000,  0.0032055200000000 ]  - [  -0.0001008900000000,  0.0000000000000000,  0.0029740500000000 ]  - [   0.0015695300000000,  0.0001472100000000,  0.0089460600000000 ]  - [  -0.0032457500000000,  0.0000087600000000,  0.0099906800000000 ]  - [   0.0014607300000000, -0.0002458800000000,  0.0111211900000000 ]  - [   0.0015695300000000, -0.0001472100000000,  0.0089460600000000 ]  - [  -0.0032457500000000, -0.0000087600000000,  0.0099906800000000 ]  - [   0.0014607300000000,  0.0002458800000000,  0.0111211900000000 ]  - [   0.0006556200000000,  0.0000000000000000,  0.0110897100000000 ]  - [  -0.0010714300000000,  0.0000000000000000,  0.0099921200000000 ]  - [   0.0006394300000000,  0.0000000000000000,  0.0089162600000000 ]  - [   0.0000185200000000, -0.0000140600000000,  0.0100298300000000 ]  - [  -0.0000484400000000, -0.0000012900000000,  0.0099906300000000 ]  - [   0.0000168400000000,  0.0000116200000000,  0.0099506900000000 ]  - [   0.0000185200000000,  0.0000140600000000,  0.0100298300000000 ]  - [  -0.0000484400000000,  0.0000012900000000,  0.0099906300000000 ]  - [   0.0000168400000000, -0.0000116200000000,  0.0099506900000000 ]  - [   0.0000395500000000,  0.0000000000000000,  0.0100172800000000 ]  - [  -0.0000550300000000,  0.0000000000000000,  0.0099916100000000 ]  - [   0.0000362100000000,  0.0000000000000000,  0.0099643800000000 ]  - [   0.0001070000000000,  0.0000000000000000, -0.0099950200000000 ]  - [  -0.0000804700000000,  0.0000000000000000, -0.0099537300000000 ]  - [  -0.0000838800000000,  0.0000000000000000, -0.0100308000000000 ]  - [   0.0001740400000000,  0.0000012400000000, -0.0099930200000000 ]  - [  -0.0001639700000000, -0.0001023200000000, -0.0098863200000000 ]  - [  -0.0001669000000000,  0.0001055900000000, -0.0100987400000000 ]  - [   0.0001740400000000, -0.0000012400000000, -0.0099930200000000 ]  - [  -0.0001639700000000,  0.0001023200000000, -0.0098863200000000 ]  - [  -0.0001669000000000, -0.0001055900000000, -0.0100987400000000 ]  - [   0.0017481900000000,  0.0000000000000000, -0.0099800400000000 ]  - [  -0.0011304600000000,  0.0000000000000000, -0.0112883300000000 ]  - [  -0.0011373800000000,  0.0000000000000000, -0.0086987000000000 ]  - [   0.0024138200000000,  0.0000064600000000, -0.0099901900000000 ]  - [  -0.0009911300000000, -0.0005735000000000, -0.0107408300000000 ]  - [  -0.0009908500000000,  0.0005666600000000, -0.0092447800000000 ]  - [   0.0024138200000000, -0.0000064600000000, -0.0099901900000000 ]  - [  -0.0009911300000000,  0.0005735000000000, -0.0107408300000000 ]  - [  -0.0009908500000000, -0.0005666600000000, -0.0092447800000000 ]- atom:   37  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0000395700000000,  0.0000000000000000,  0.0002122600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001875100000000 ]  - [   0.0000395700000000,  0.0000000000000000,  0.0002122600000000 ]  - [   0.0000007000000000, -0.0000805300000000,  0.0002521800000000 ]  - [   0.0000000000000000,  0.0000393400000000,  0.0002951200000000 ]  - [  -0.0000007000000000, -0.0000805300000000,  0.0002521800000000 ]  - [   0.0000007000000000,  0.0000805300000000,  0.0002521800000000 ]  - [   0.0000000000000000, -0.0000393400000000,  0.0002951200000000 ]  - [  -0.0000007000000000,  0.0000805300000000,  0.0002521800000000 ]  - [   0.0028555400000000,  0.0000000000000000,  0.0024961100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006881500000000 ]  - [  -0.0028555400000000,  0.0000000000000000,  0.0024961100000000 ]  - [  -0.0002008500000000,  0.0012386900000000,  0.0005799800000000 ]  - [   0.0000000000000000, -0.0002163000000000, -0.0002976500000000 ]  - [   0.0002008500000000,  0.0012386900000000,  0.0005799800000000 ]  - [  -0.0002008500000000, -0.0012386900000000,  0.0005799800000000 ]  - [   0.0000000000000000,  0.0002163000000000, -0.0002976500000000 ]  - [   0.0002008500000000, -0.0012386900000000,  0.0005799800000000 ]  - [   0.0000000000000000,  0.0000395700000000,  0.0002122600000000 ]  - [  -0.0000805300000000, -0.0000007000000000,  0.0002521800000000 ]  - [   0.0000805300000000, -0.0000007000000000,  0.0002521800000000 ]  - [   0.0000000000000000, -0.0000395700000000,  0.0002122600000000 ]  - [  -0.0000805300000000,  0.0000007000000000,  0.0002521800000000 ]  - [   0.0000805300000000,  0.0000007000000000,  0.0002521800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001875100000000 ]  - [   0.0000393400000000,  0.0000000000000000,  0.0002951200000000 ]  - [  -0.0000393400000000,  0.0000000000000000,  0.0002951200000000 ]  - [   0.0000000000000000, -0.0028555400000000,  0.0024961100000000 ]  - [   0.0012386900000000,  0.0002008500000000,  0.0005799800000000 ]  - [  -0.0012386900000000,  0.0002008500000000,  0.0005799800000000 ]  - [   0.0000000000000000,  0.0028555400000000,  0.0024961100000000 ]  - [   0.0012386900000000, -0.0002008500000000,  0.0005799800000000 ]  - [  -0.0012386900000000, -0.0002008500000000,  0.0005799800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006881500000000 ]  - [  -0.0002163000000000,  0.0000000000000000, -0.0002976500000000 ]  - [   0.0002163000000000,  0.0000000000000000, -0.0002976500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0327720800000000 ]  - [  -0.0008737800000000,  0.0000000000000000, -0.0039640600000000 ]  - [   0.0008737800000000,  0.0000000000000000, -0.0039640600000000 ]  - [   0.0000000000000000, -0.0008737800000000, -0.0039640600000000 ]  - [   0.0003769100000000,  0.0003769100000000, -0.0035336600000000 ]  - [  -0.0003769100000000,  0.0003769100000000, -0.0035336600000000 ]  - [   0.0000000000000000,  0.0008737800000000, -0.0039640600000000 ]  - [   0.0003769100000000, -0.0003769100000000, -0.0035336600000000 ]  - [  -0.0003769100000000, -0.0003769100000000, -0.0035336600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0031247900000000 ]  - [   0.0000038300000000,  0.0000000000000000, -0.0031094800000000 ]  - [  -0.0000038300000000,  0.0000000000000000, -0.0031094800000000 ]  - [   0.0000000000000000,  0.0000038300000000, -0.0031094800000000 ]  - [   0.0000036900000000,  0.0000036900000000, -0.0030952000000000 ]  - [  -0.0000036900000000,  0.0000036900000000, -0.0030952000000000 ]  - [   0.0000000000000000, -0.0000038300000000, -0.0031094800000000 ]  - [   0.0000036900000000, -0.0000036900000000, -0.0030952000000000 ]  - [  -0.0000036900000000, -0.0000036900000000, -0.0030952000000000 ]  - [  -0.0004773800000000,  0.0004773800000000,  0.0039186100000000 ]  - [   0.0000000000000000, -0.0000026800000000,  0.0032190800000000 ]  - [   0.0004773800000000,  0.0004773800000000,  0.0039186100000000 ]  - [  -0.0004773800000000, -0.0004773800000000,  0.0039186100000000 ]  - [   0.0000000000000000,  0.0000026800000000,  0.0032190800000000 ]  - [   0.0004773800000000, -0.0004773800000000,  0.0039186100000000 ]  - [   0.0000026800000000,  0.0000000000000000,  0.0032190800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0030663900000000 ]  - [  -0.0000026800000000,  0.0000000000000000,  0.0032190800000000 ]  - [   0.0000419100000000, -0.0000419100000000,  0.0032816700000000 ]  - [   0.0000000000000000, -0.0002337700000000,  0.0034366500000000 ]  - [  -0.0000419100000000, -0.0000419100000000,  0.0032816700000000 ]  - [   0.0000419100000000,  0.0000419100000000,  0.0032816700000000 ]  - [   0.0000000000000000,  0.0002337700000000,  0.0034366500000000 ]  - [  -0.0000419100000000,  0.0000419100000000,  0.0032816700000000 ]  - [   0.0002337700000000,  0.0000000000000000,  0.0034366500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0032235000000000 ]  - [  -0.0002337700000000,  0.0000000000000000,  0.0034366500000000 ]  - [   0.0027878300000000, -0.0027878300000000,  0.0140706400000000 ]  - [   0.0000000000000000, -0.0007767200000000,  0.0113044400000000 ]  - [  -0.0027878300000000, -0.0027878300000000,  0.0140706400000000 ]  - [   0.0027878300000000,  0.0027878300000000,  0.0140706400000000 ]  - [   0.0000000000000000,  0.0007767200000000,  0.0113044400000000 ]  - [  -0.0027878300000000,  0.0027878300000000,  0.0140706400000000 ]  - [   0.0007767200000000,  0.0000000000000000,  0.0113044400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0098448600000000 ]  - [  -0.0007767200000000,  0.0000000000000000,  0.0113044400000000 ]  - [  -0.0000078100000000,  0.0000078100000000,  0.0096241400000000 ]  - [   0.0000000000000000,  0.0000554700000000,  0.0096602800000000 ]  - [   0.0000078100000000,  0.0000078100000000,  0.0096241400000000 ]  - [  -0.0000078100000000, -0.0000078100000000,  0.0096241400000000 ]  - [   0.0000000000000000, -0.0000554700000000,  0.0096602800000000 ]  - [   0.0000078100000000, -0.0000078100000000,  0.0096241400000000 ]  - [  -0.0000554700000000,  0.0000000000000000,  0.0096602800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0096720100000000 ]  - [   0.0000554700000000,  0.0000000000000000,  0.0096602800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0106218200000000 ]  - [   0.0002285300000000,  0.0000000000000000, -0.0102623500000000 ]  - [  -0.0002285300000000,  0.0000000000000000, -0.0102623500000000 ]  - [   0.0000000000000000,  0.0002285300000000, -0.0102623500000000 ]  - [   0.0003261900000000,  0.0003261900000000, -0.0102955300000000 ]  - [  -0.0003261900000000,  0.0003261900000000, -0.0102955300000000 ]  - [   0.0000000000000000, -0.0002285300000000, -0.0102623500000000 ]  - [   0.0003261900000000, -0.0003261900000000, -0.0102955300000000 ]  - [  -0.0003261900000000, -0.0003261900000000, -0.0102955300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0112076600000000 ]  - [  -0.0007738200000000,  0.0000000000000000, -0.0104177100000000 ]  - [   0.0007738200000000,  0.0000000000000000, -0.0104177100000000 ]  - [   0.0000000000000000, -0.0007738200000000, -0.0104177100000000 ]  - [  -0.0002948300000000, -0.0002948300000000, -0.0099774600000000 ]  - [   0.0002948300000000, -0.0002948300000000, -0.0099774600000000 ]  - [   0.0000000000000000,  0.0007738200000000, -0.0104177100000000 ]  - [  -0.0002948300000000,  0.0002948300000000, -0.0099774600000000 ]  - [   0.0002948300000000,  0.0002948300000000, -0.0099774600000000 ]- atom:   37  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000395800000000,  0.0000000000000000, -0.0002141500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001885100000000 ]  - [  -0.0000395800000000,  0.0000000000000000, -0.0002141500000000 ]  - [  -0.0000012100000000,  0.0000821500000000, -0.0002556800000000 ]  - [   0.0000000000000000, -0.0000407300000000, -0.0003001300000000 ]  - [   0.0000012100000000,  0.0000821500000000, -0.0002556800000000 ]  - [  -0.0000012100000000, -0.0000821500000000, -0.0002556800000000 ]  - [   0.0000000000000000,  0.0000407300000000, -0.0003001300000000 ]  - [   0.0000012100000000, -0.0000821500000000, -0.0002556800000000 ]  - [  -0.0028153200000000,  0.0000000000000000, -0.0024561700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006859000000000 ]  - [   0.0028153200000000,  0.0000000000000000, -0.0024561700000000 ]  - [   0.0001995900000000, -0.0012500800000000, -0.0005858300000000 ]  - [   0.0000000000000000,  0.0002161100000000,  0.0002978200000000 ]  - [  -0.0001995900000000, -0.0012500800000000, -0.0005858300000000 ]  - [   0.0001995900000000,  0.0012500800000000, -0.0005858300000000 ]  - [   0.0000000000000000, -0.0002161100000000,  0.0002978200000000 ]  - [  -0.0001995900000000,  0.0012500800000000, -0.0005858300000000 ]  - [   0.0000000000000000, -0.0000395800000000, -0.0002141500000000 ]  - [   0.0000821500000000,  0.0000012100000000, -0.0002556800000000 ]  - [  -0.0000821500000000,  0.0000012100000000, -0.0002556800000000 ]  - [   0.0000000000000000,  0.0000395800000000, -0.0002141500000000 ]  - [   0.0000821500000000, -0.0000012100000000, -0.0002556800000000 ]  - [  -0.0000821500000000, -0.0000012100000000, -0.0002556800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001885100000000 ]  - [  -0.0000407300000000,  0.0000000000000000, -0.0003001300000000 ]  - [   0.0000407300000000,  0.0000000000000000, -0.0003001300000000 ]  - [   0.0000000000000000,  0.0028153200000000, -0.0024561700000000 ]  - [  -0.0012500800000000, -0.0001995900000000, -0.0005858300000000 ]  - [   0.0012500800000000, -0.0001995900000000, -0.0005858300000000 ]  - [   0.0000000000000000, -0.0028153200000000, -0.0024561700000000 ]  - [  -0.0012500800000000,  0.0001995900000000, -0.0005858300000000 ]  - [   0.0012500800000000,  0.0001995900000000, -0.0005858300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006859000000000 ]  - [   0.0002161100000000,  0.0000000000000000,  0.0002978200000000 ]  - [  -0.0002161100000000,  0.0000000000000000,  0.0002978200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0260687200000000 ]  - [   0.0008577200000000,  0.0000000000000000, -0.0024437300000000 ]  - [  -0.0008577200000000,  0.0000000000000000, -0.0024437300000000 ]  - [   0.0000000000000000,  0.0008577200000000, -0.0024437300000000 ]  - [  -0.0003770100000000, -0.0003770100000000, -0.0028735400000000 ]  - [   0.0003770100000000, -0.0003770100000000, -0.0028735400000000 ]  - [   0.0000000000000000, -0.0008577200000000, -0.0024437300000000 ]  - [  -0.0003770100000000,  0.0003770100000000, -0.0028735400000000 ]  - [   0.0003770100000000,  0.0003770100000000, -0.0028735400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0032850700000000 ]  - [  -0.0000037800000000,  0.0000000000000000, -0.0033003600000000 ]  - [   0.0000037800000000,  0.0000000000000000, -0.0033003600000000 ]  - [   0.0000000000000000, -0.0000037800000000, -0.0033003600000000 ]  - [  -0.0000036300000000, -0.0000036300000000, -0.0033154500000000 ]  - [   0.0000036300000000, -0.0000036300000000, -0.0033154500000000 ]  - [   0.0000000000000000,  0.0000037800000000, -0.0033003600000000 ]  - [  -0.0000036300000000,  0.0000036300000000, -0.0033154500000000 ]  - [   0.0000036300000000,  0.0000036300000000, -0.0033154500000000 ]  - [   0.0004924700000000, -0.0004924700000000,  0.0024709000000000 ]  - [   0.0000000000000000,  0.0000027000000000,  0.0031907600000000 ]  - [  -0.0004924700000000, -0.0004924700000000,  0.0024709000000000 ]  - [   0.0004924700000000,  0.0004924700000000,  0.0024709000000000 ]  - [   0.0000000000000000, -0.0000027000000000,  0.0031907600000000 ]  - [  -0.0004924700000000,  0.0004924700000000,  0.0024709000000000 ]  - [  -0.0000027000000000,  0.0000000000000000,  0.0031907600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0033462000000000 ]  - [   0.0000027000000000,  0.0000000000000000,  0.0031907600000000 ]  - [  -0.0000423600000000,  0.0000423600000000,  0.0031259600000000 ]  - [   0.0000000000000000,  0.0002307100000000,  0.0029728500000000 ]  - [   0.0000423600000000,  0.0000423600000000,  0.0031259600000000 ]  - [  -0.0000423600000000, -0.0000423600000000,  0.0031259600000000 ]  - [   0.0000000000000000, -0.0002307100000000,  0.0029728500000000 ]  - [   0.0000423600000000, -0.0000423600000000,  0.0031259600000000 ]  - [  -0.0002307100000000,  0.0000000000000000,  0.0029728500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0031838400000000 ]  - [   0.0002307100000000,  0.0000000000000000,  0.0029728500000000 ]  - [  -0.0026767000000000,  0.0026767000000000,  0.0059573100000000 ]  - [   0.0000000000000000,  0.0007760000000000,  0.0086719200000000 ]  - [   0.0026767000000000,  0.0026767000000000,  0.0059573100000000 ]  - [  -0.0026767000000000, -0.0026767000000000,  0.0059573100000000 ]  - [   0.0000000000000000, -0.0007760000000000,  0.0086719200000000 ]  - [   0.0026767000000000, -0.0026767000000000,  0.0059573100000000 ]  - [  -0.0007760000000000,  0.0000000000000000,  0.0086719200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0101349000000000 ]  - [   0.0007760000000000,  0.0000000000000000,  0.0086719200000000 ]  - [   0.0000087200000000, -0.0000087200000000,  0.0103616900000000 ]  - [   0.0000000000000000, -0.0000568000000000,  0.0103245600000000 ]  - [  -0.0000087200000000, -0.0000087200000000,  0.0103616900000000 ]  - [   0.0000087200000000,  0.0000087200000000,  0.0103616900000000 ]  - [   0.0000000000000000,  0.0000568000000000,  0.0103245600000000 ]  - [  -0.0000087200000000,  0.0000087200000000,  0.0103616900000000 ]  - [   0.0000568000000000,  0.0000000000000000,  0.0103245600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0103127000000000 ]  - [  -0.0000568000000000,  0.0000000000000000,  0.0103245600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0093508100000000 ]  - [  -0.0002319200000000,  0.0000000000000000, -0.0097170000000000 ]  - [   0.0002319200000000,  0.0000000000000000, -0.0097170000000000 ]  - [   0.0000000000000000, -0.0002319200000000, -0.0097170000000000 ]  - [  -0.0003328700000000, -0.0003328700000000, -0.0096804500000000 ]  - [   0.0003328700000000, -0.0003328700000000, -0.0096804500000000 ]  - [   0.0000000000000000,  0.0002319200000000, -0.0097170000000000 ]  - [  -0.0003328700000000,  0.0003328700000000, -0.0096804500000000 ]  - [   0.0003328700000000,  0.0003328700000000, -0.0096804500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0087416300000000 ]  - [   0.0007705300000000,  0.0000000000000000, -0.0095579200000000 ]  - [  -0.0007705300000000,  0.0000000000000000, -0.0095579200000000 ]  - [   0.0000000000000000,  0.0007705300000000, -0.0095579200000000 ]  - [   0.0002981800000000,  0.0002981800000000, -0.0099977300000000 ]  - [  -0.0002981800000000,  0.0002981800000000, -0.0099977300000000 ]  - [   0.0000000000000000, -0.0007705300000000, -0.0095579200000000 ]  - [   0.0002981800000000, -0.0002981800000000, -0.0099977300000000 ]  - [  -0.0002981800000000, -0.0002981800000000, -0.0099977300000000 ]- atom:   73  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0001694800000000,  0.0000002000000000,  0.0000005500000000 ]  - [  -0.0000918700000000, -0.0000464600000000,  0.0000483100000000 ]  - [  -0.0000908300000000,  0.0000463000000000, -0.0000472200000000 ]  - [   0.0001089000000000,  0.0000000000000000,  0.0000009700000000 ]  - [  -0.0000836800000000,  0.0000000000000000,  0.0000282200000000 ]  - [  -0.0000817200000000,  0.0000000000000000, -0.0000272400000000 ]  - [   0.0001694800000000, -0.0000002000000000,  0.0000005500000000 ]  - [  -0.0000918700000000,  0.0000464600000000,  0.0000483100000000 ]  - [  -0.0000908300000000, -0.0000463000000000, -0.0000472200000000 ]  - [   0.0121134500000000,  0.0000180200000000, -0.0000052600000000 ]  - [  -0.0034660100000000, -0.0034240800000000, -0.0017239600000000 ]  - [  -0.0034651200000000,  0.0034177900000000,  0.0017090200000000 ]  - [   0.0007714100000000,  0.0000000000000000,  0.0000077900000000 ]  - [  -0.0004049500000000,  0.0000000000000000, -0.0013899800000000 ]  - [  -0.0004080800000000,  0.0000000000000000,  0.0013912900000000 ]  - [   0.0121134500000000, -0.0000180200000000, -0.0000052600000000 ]  - [  -0.0034660100000000,  0.0034240800000000, -0.0017239600000000 ]  - [  -0.0034651200000000, -0.0034177900000000,  0.0017090200000000 ]  - [   0.0000666100000000,  0.0000000000000000, -0.0000576200000000 ]  - [   0.0000659700000000,  0.0000000000000000,  0.0000587900000000 ]  - [  -0.0001352700000000,  0.0000000000000000,  0.0000005000000000 ]  - [   0.0000252400000000,  0.0000484900000000, -0.0000335600000000 ]  - [   0.0000243700000000, -0.0000481700000000,  0.0000351200000000 ]  - [  -0.0000682500000000, -0.0000001300000000,  0.0000002000000000 ]  - [   0.0000252400000000, -0.0000484900000000, -0.0000335600000000 ]  - [   0.0000243700000000,  0.0000481700000000,  0.0000351200000000 ]  - [  -0.0000682500000000,  0.0000001300000000,  0.0000002000000000 ]  - [   0.0110371500000000,  0.0000000000000000, -0.0040673000000000 ]  - [   0.0124501000000000,  0.0000000000000000,  0.0049679400000000 ]  - [  -0.0062733400000000,  0.0000000000000000, -0.0000121200000000 ]  - [   0.0018330200000000,  0.0012982700000000, -0.0009771200000000 ]  - [   0.0018534900000000, -0.0012922200000000,  0.0009798200000000 ]  - [  -0.0034727200000000, -0.0000008100000000,  0.0000007800000000 ]  - [   0.0018330200000000, -0.0012982700000000, -0.0009771200000000 ]  - [   0.0018534900000000,  0.0012922200000000,  0.0009798200000000 ]  - [  -0.0034727200000000,  0.0000008100000000,  0.0000007800000000 ]  - [   0.0014586300000000,  0.0002462200000000, -0.0005116000000000 ]  - [   0.0015700200000000, -0.0001477900000000, -0.0059779100000000 ]  - [  -0.0032433700000000, -0.0000076000000000, -0.0032034100000000 ]  - [   0.0006427400000000,  0.0000000000000000, -0.0024344300000000 ]  - [   0.0006535800000000,  0.0000000000000000, -0.0039853100000000 ]  - [  -0.0010692900000000,  0.0000000000000000, -0.0032070300000000 ]  - [   0.0014586300000000, -0.0002462200000000, -0.0005116000000000 ]  - [   0.0015700200000000,  0.0001477900000000, -0.0059779100000000 ]  - [  -0.0032433700000000,  0.0000076000000000, -0.0032034100000000 ]  - [   0.0000183200000000, -0.0000130300000000, -0.0032141900000000 ]  - [   0.0000183600000000,  0.0000132100000000, -0.0031988600000000 ]  - [  -0.0000495700000000,  0.0000001300000000, -0.0032064800000000 ]  - [   0.0000380800000000,  0.0000000000000000, -0.0032630100000000 ]  - [   0.0000380700000000,  0.0000000000000000, -0.0031509300000000 ]  - [  -0.0000581100000000,  0.0000000000000000, -0.0032070800000000 ]  - [   0.0000183200000000,  0.0000130300000000, -0.0032141900000000 ]  - [   0.0000183600000000, -0.0000132100000000, -0.0031988600000000 ]  - [  -0.0000495700000000, -0.0000001300000000, -0.0032064800000000 ]  - [   0.0001075900000000,  0.0000000000000000,  0.0032076400000000 ]  - [  -0.0000824300000000,  0.0000000000000000,  0.0034378600000000 ]  - [  -0.0000820700000000,  0.0000000000000000,  0.0029768100000000 ]  - [   0.0001752900000000, -0.0000010200000000,  0.0032090400000000 ]  - [  -0.0001665800000000, -0.0001036400000000,  0.0035378100000000 ]  - [  -0.0001664400000000,  0.0001033300000000,  0.0028765500000000 ]  - [   0.0001752900000000,  0.0000010200000000,  0.0032090400000000 ]  - [  -0.0001665800000000,  0.0001036400000000,  0.0035378100000000 ]  - [  -0.0001664400000000, -0.0001033300000000,  0.0028765500000000 ]  - [   0.0017472400000000,  0.0000000000000000,  0.0032052300000000 ]  - [  -0.0011275800000000,  0.0000000000000000,  0.0024403100000000 ]  - [  -0.0011392200000000,  0.0000000000000000,  0.0039816400000000 ]  - [   0.0024127300000000, -0.0000038900000000,  0.0032078400000000 ]  - [  -0.0009914500000000, -0.0005701200000000,  0.0029097700000000 ]  - [  -0.0009907200000000,  0.0005671800000000,  0.0035034400000000 ]  - [   0.0024127300000000,  0.0000038900000000,  0.0032078400000000 ]  - [  -0.0009914500000000,  0.0005701200000000,  0.0029097700000000 ]  - [  -0.0009907200000000, -0.0005671800000000,  0.0035034400000000 ]  - [  -0.0849985600000000,  0.0000000000000000,  0.0090820000000000 ]  - [   0.0254861600000000,  0.0000000000000000,  0.0062826500000000 ]  - [   0.0252705500000000,  0.0000000000000000,  0.0137024000000000 ]  - [  -0.0075677300000000, -0.0000423400000000,  0.0100169900000000 ]  - [   0.0039536600000000,  0.0033285200000000,  0.0117104400000000 ]  - [   0.0039581500000000, -0.0033157500000000,  0.0082672900000000 ]  - [  -0.0075677300000000,  0.0000423400000000,  0.0100169900000000 ]  - [   0.0039536600000000, -0.0033285200000000,  0.0117104400000000 ]  - [   0.0039581500000000,  0.0033157500000000,  0.0082672900000000 ]  - [  -0.0000778000000000,  0.0000000000000000,  0.0099891000000000 ]  - [   0.0000392500000000,  0.0000000000000000,  0.0099440700000000 ]  - [   0.0000391100000000,  0.0000000000000000,  0.0100341700000000 ]  - [   0.0000035800000000, -0.0000003400000000,  0.0099890400000000 ]  - [  -0.0000013700000000,  0.0000461500000000,  0.0098852200000000 ]  - [  -0.0000029500000000, -0.0000471700000000,  0.0100940100000000 ]  - [   0.0000035800000000,  0.0000003400000000,  0.0099890400000000 ]  - [  -0.0000013700000000, -0.0000461500000000,  0.0098852200000000 ]  - [  -0.0000029500000000,  0.0000471700000000,  0.0100940100000000 ]  - [  -0.0003876200000000, -0.0000170300000000, -0.0095885800000000 ]  - [  -0.0003857300000000,  0.0000165300000000, -0.0103941600000000 ]  - [   0.0007985400000000,  0.0000009700000000, -0.0099907900000000 ]  - [  -0.0004340300000000,  0.0000000000000000, -0.0098709300000000 ]  - [  -0.0004304300000000,  0.0000000000000000, -0.0101120400000000 ]  - [   0.0009828100000000,  0.0000000000000000, -0.0099900600000000 ]  - [  -0.0003876200000000,  0.0000170300000000, -0.0095885800000000 ]  - [  -0.0003857300000000, -0.0000165300000000, -0.0103941600000000 ]  - [   0.0007985400000000, -0.0000009700000000, -0.0099907900000000 ]  - [  -0.0010247600000000, -0.0181048100000000, -0.0220942000000000 ]  - [  -0.0010861800000000,  0.0182151200000000,  0.0021805400000000 ]  - [   0.0049767500000000,  0.0000029300000000, -0.0099846700000000 ]  - [  -0.0009203900000000,  0.0000000000000000, -0.0108803700000000 ]  - [  -0.0009250600000000,  0.0000000000000000, -0.0091113400000000 ]  - [   0.0018991100000000,  0.0000000000000000, -0.0099922400000000 ]  - [  -0.0010247600000000,  0.0181048100000000, -0.0220942000000000 ]  - [  -0.0010861800000000, -0.0182151200000000,  0.0021805400000000 ]  - [   0.0049767500000000, -0.0000029300000000, -0.0099846700000000 ]- atom:   73  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0001196500000000, -0.0008765000000000 ]  - [   0.0000787700000000,  0.0000010400000000, -0.0008168400000000 ]  - [  -0.0000787700000000,  0.0000010400000000, -0.0008168400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007480600000000 ]  - [  -0.0000450900000000,  0.0000000000000000, -0.0008923600000000 ]  - [   0.0000450900000000,  0.0000000000000000, -0.0008923600000000 ]  - [   0.0000000000000000, -0.0001196500000000, -0.0008765000000000 ]  - [   0.0000787700000000, -0.0000010400000000, -0.0008168400000000 ]  - [  -0.0000787700000000, -0.0000010400000000, -0.0008168400000000 ]  - [   0.0000000000000000,  0.0069047800000000,  0.0184760100000000 ]  - [  -0.0021130100000000, -0.0010779200000000,  0.0030471600000000 ]  - [   0.0021130100000000, -0.0010779200000000,  0.0030471600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0012964500000000 ]  - [  -0.0009382900000000,  0.0000000000000000,  0.0021595700000000 ]  - [   0.0009382900000000,  0.0000000000000000,  0.0021595700000000 ]  - [   0.0000000000000000, -0.0069047800000000,  0.0184760100000000 ]  - [  -0.0021130100000000,  0.0010779200000000,  0.0030471600000000 ]  - [   0.0021130100000000,  0.0010779200000000,  0.0030471600000000 ]  - [  -0.0001196500000000,  0.0000000000000000, -0.0008765000000000 ]  - [   0.0001196500000000,  0.0000000000000000, -0.0008765000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007480600000000 ]  - [  -0.0000010400000000,  0.0000787700000000, -0.0008168400000000 ]  - [   0.0000010400000000,  0.0000787700000000, -0.0008168400000000 ]  - [   0.0000000000000000, -0.0000450900000000, -0.0008923600000000 ]  - [  -0.0000010400000000, -0.0000787700000000, -0.0008168400000000 ]  - [   0.0000010400000000, -0.0000787700000000, -0.0008168400000000 ]  - [   0.0000000000000000,  0.0000450900000000, -0.0008923600000000 ]  - [  -0.0069047800000000,  0.0000000000000000,  0.0184760100000000 ]  - [   0.0069047800000000,  0.0000000000000000,  0.0184760100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0012964500000000 ]  - [   0.0010779200000000, -0.0021130100000000,  0.0030471600000000 ]  - [  -0.0010779200000000, -0.0021130100000000,  0.0030471600000000 ]  - [   0.0000000000000000, -0.0009382900000000,  0.0021595700000000 ]  - [   0.0010779200000000,  0.0021130100000000,  0.0030471600000000 ]  - [  -0.0010779200000000,  0.0021130100000000,  0.0030471600000000 ]  - [   0.0000000000000000,  0.0009382900000000,  0.0021595700000000 ]  - [  -0.0011077200000000,  0.0011077200000000,  0.0008192600000000 ]  - [   0.0011077200000000,  0.0011077200000000,  0.0008192600000000 ]  - [   0.0000000000000000, -0.0010865200000000, -0.0018940200000000 ]  - [   0.0010865200000000,  0.0000000000000000, -0.0018940200000000 ]  - [  -0.0010865200000000,  0.0000000000000000, -0.0018940200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0033492500000000 ]  - [  -0.0011077200000000, -0.0011077200000000,  0.0008192600000000 ]  - [   0.0011077200000000, -0.0011077200000000,  0.0008192600000000 ]  - [   0.0000000000000000,  0.0010865200000000, -0.0018940200000000 ]  - [   0.0000406600000000, -0.0000406600000000, -0.0035758600000000 ]  - [  -0.0000406600000000, -0.0000406600000000, -0.0035758600000000 ]  - [   0.0000000000000000, -0.0000263800000000, -0.0035380000000000 ]  - [   0.0000263800000000,  0.0000000000000000, -0.0035380000000000 ]  - [  -0.0000263800000000,  0.0000000000000000, -0.0035380000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0035264100000000 ]  - [   0.0000406600000000,  0.0000406600000000, -0.0035758600000000 ]  - [  -0.0000406600000000,  0.0000406600000000, -0.0035758600000000 ]  - [   0.0000000000000000,  0.0000263800000000, -0.0035380000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0025768500000000 ]  - [   0.0000377800000000,  0.0000000000000000,  0.0029363600000000 ]  - [  -0.0000377800000000,  0.0000000000000000,  0.0029363600000000 ]  - [   0.0000000000000000,  0.0000377800000000,  0.0029363600000000 ]  - [   0.0001061900000000,  0.0001061900000000,  0.0028984100000000 ]  - [  -0.0001061900000000,  0.0001061900000000,  0.0028984100000000 ]  - [   0.0000000000000000, -0.0000377800000000,  0.0029363600000000 ]  - [   0.0001061900000000, -0.0001061900000000,  0.0028984100000000 ]  - [  -0.0001061900000000, -0.0001061900000000,  0.0028984100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0019579400000000 ]  - [  -0.0012885600000000,  0.0000000000000000,  0.0027837400000000 ]  - [   0.0012885600000000,  0.0000000000000000,  0.0027837400000000 ]  - [   0.0000000000000000, -0.0012885600000000,  0.0027837400000000 ]  - [  -0.0007473400000000, -0.0007473400000000,  0.0032163100000000 ]  - [   0.0007473400000000, -0.0007473400000000,  0.0032163100000000 ]  - [   0.0000000000000000,  0.0012885600000000,  0.0027837400000000 ]  - [  -0.0007473400000000,  0.0007473400000000,  0.0032163100000000 ]  - [   0.0007473400000000,  0.0007473400000000,  0.0032163100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0797946500000000 ]  - [   0.0036825400000000,  0.0000000000000000, -0.0006840400000000 ]  - [  -0.0036825400000000,  0.0000000000000000, -0.0006840400000000 ]  - [   0.0000000000000000,  0.0036825400000000, -0.0006840400000000 ]  - [  -0.0017190800000000, -0.0017190800000000,  0.0053340200000000 ]  - [   0.0017190800000000, -0.0017190800000000,  0.0053340200000000 ]  - [   0.0000000000000000, -0.0036825400000000, -0.0006840400000000 ]  - [  -0.0017190800000000,  0.0017190800000000,  0.0053340200000000 ]  - [   0.0017190800000000,  0.0017190800000000,  0.0053340200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0114574000000000 ]  - [   0.0000462900000000,  0.0000000000000000,  0.0111459400000000 ]  - [  -0.0000462900000000,  0.0000000000000000,  0.0111459400000000 ]  - [   0.0000000000000000,  0.0000462900000000,  0.0111459400000000 ]  - [   0.0001047300000000,  0.0001047300000000,  0.0111318800000000 ]  - [  -0.0001047300000000,  0.0001047300000000,  0.0111318800000000 ]  - [   0.0000000000000000, -0.0000462900000000,  0.0111459400000000 ]  - [   0.0001047300000000, -0.0001047300000000,  0.0111318800000000 ]  - [  -0.0001047300000000, -0.0001047300000000,  0.0111318800000000 ]  - [   0.0003997500000000, -0.0003997500000000, -0.0086322500000000 ]  - [  -0.0003997500000000, -0.0003997500000000, -0.0086322500000000 ]  - [   0.0000000000000000, -0.0001204400000000, -0.0090105400000000 ]  - [   0.0001204400000000,  0.0000000000000000, -0.0090105400000000 ]  - [  -0.0001204400000000,  0.0000000000000000, -0.0090105400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0087918800000000 ]  - [   0.0003997500000000,  0.0003997500000000, -0.0086322500000000 ]  - [  -0.0003997500000000,  0.0003997500000000, -0.0086322500000000 ]  - [   0.0000000000000000,  0.0001204400000000, -0.0090105400000000 ]  - [  -0.0121592900000000,  0.0121592900000000, -0.0021385900000000 ]  - [   0.0121592900000000,  0.0121592900000000, -0.0021385900000000 ]  - [   0.0000000000000000,  0.0008805700000000, -0.0115231600000000 ]  - [  -0.0008805700000000,  0.0000000000000000, -0.0115231600000000 ]  - [   0.0008805700000000,  0.0000000000000000, -0.0115231600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0120140700000000 ]  - [  -0.0121592900000000, -0.0121592900000000, -0.0021385900000000 ]  - [   0.0121592900000000, -0.0121592900000000, -0.0021385900000000 ]  - [   0.0000000000000000, -0.0008805700000000, -0.0115231600000000 ]- atom:   73  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000, -0.0001221800000000,  0.0008810900000000 ]  - [  -0.0000811500000000, -0.0000010800000000,  0.0008204300000000 ]  - [   0.0000811500000000, -0.0000010800000000,  0.0008204300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007507500000000 ]  - [   0.0000450100000000,  0.0000000000000000,  0.0008949800000000 ]  - [  -0.0000450100000000,  0.0000000000000000,  0.0008949800000000 ]  - [   0.0000000000000000,  0.0001221800000000,  0.0008810900000000 ]  - [  -0.0000811500000000,  0.0000010800000000,  0.0008204300000000 ]  - [   0.0000811500000000,  0.0000010800000000,  0.0008204300000000 ]  - [   0.0000000000000000, -0.0061521000000000, -0.0180317700000000 ]  - [   0.0021191000000000,  0.0010972400000000, -0.0030606200000000 ]  - [  -0.0021191000000000,  0.0010972400000000, -0.0030606200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0013080000000000 ]  - [   0.0009434600000000,  0.0000000000000000, -0.0021703800000000 ]  - [  -0.0009434600000000,  0.0000000000000000, -0.0021703800000000 ]  - [   0.0000000000000000,  0.0061521000000000, -0.0180317700000000 ]  - [   0.0021191000000000, -0.0010972400000000, -0.0030606200000000 ]  - [  -0.0021191000000000, -0.0010972400000000, -0.0030606200000000 ]  - [   0.0001221800000000,  0.0000000000000000,  0.0008810900000000 ]  - [  -0.0001221800000000,  0.0000000000000000,  0.0008810900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007507500000000 ]  - [   0.0000010800000000, -0.0000811500000000,  0.0008204300000000 ]  - [  -0.0000010800000000, -0.0000811500000000,  0.0008204300000000 ]  - [   0.0000000000000000,  0.0000450100000000,  0.0008949800000000 ]  - [   0.0000010800000000,  0.0000811500000000,  0.0008204300000000 ]  - [  -0.0000010800000000,  0.0000811500000000,  0.0008204300000000 ]  - [   0.0000000000000000, -0.0000450100000000,  0.0008949800000000 ]  - [   0.0061521000000000,  0.0000000000000000, -0.0180317700000000 ]  - [  -0.0061521000000000,  0.0000000000000000, -0.0180317700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0013080000000000 ]  - [  -0.0010972400000000,  0.0021191000000000, -0.0030606200000000 ]  - [   0.0010972400000000,  0.0021191000000000, -0.0030606200000000 ]  - [   0.0000000000000000,  0.0009434600000000, -0.0021703800000000 ]  - [  -0.0010972400000000, -0.0021191000000000, -0.0030606200000000 ]  - [   0.0010972400000000, -0.0021191000000000, -0.0030606200000000 ]  - [   0.0000000000000000, -0.0009434600000000, -0.0021703800000000 ]  - [   0.0010674400000000, -0.0010674400000000, -0.0072895200000000 ]  - [  -0.0010674400000000, -0.0010674400000000, -0.0072895200000000 ]  - [   0.0000000000000000,  0.0010862000000000, -0.0045229700000000 ]  - [  -0.0010862000000000,  0.0000000000000000, -0.0045229700000000 ]  - [   0.0010862000000000,  0.0000000000000000, -0.0045229700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0030616300000000 ]  - [   0.0010674400000000,  0.0010674400000000, -0.0072895200000000 ]  - [  -0.0010674400000000,  0.0010674400000000, -0.0072895200000000 ]  - [   0.0000000000000000, -0.0010862000000000, -0.0045229700000000 ]  - [  -0.0000398500000000,  0.0000398500000000, -0.0028352000000000 ]  - [   0.0000398500000000,  0.0000398500000000, -0.0028352000000000 ]  - [   0.0000000000000000,  0.0000275100000000, -0.0028710800000000 ]  - [  -0.0000275100000000,  0.0000000000000000, -0.0028710800000000 ]  - [   0.0000275100000000,  0.0000000000000000, -0.0028710800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0028810100000000 ]  - [  -0.0000398500000000, -0.0000398500000000, -0.0028352000000000 ]  - [   0.0000398500000000, -0.0000398500000000, -0.0028352000000000 ]  - [   0.0000000000000000, -0.0000275100000000, -0.0028710800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0038457100000000 ]  - [  -0.0000388100000000,  0.0000000000000000,  0.0034763400000000 ]  - [   0.0000388100000000,  0.0000000000000000,  0.0034763400000000 ]  - [   0.0000000000000000, -0.0000388100000000,  0.0034763400000000 ]  - [  -0.0001062300000000, -0.0001062300000000,  0.0035123400000000 ]  - [   0.0001062300000000, -0.0001062300000000,  0.0035123400000000 ]  - [   0.0000000000000000,  0.0000388100000000,  0.0034763400000000 ]  - [  -0.0001062300000000,  0.0001062300000000,  0.0035123400000000 ]  - [   0.0001062300000000,  0.0001062300000000,  0.0035123400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0044190900000000 ]  - [   0.0012996200000000,  0.0000000000000000,  0.0036399200000000 ]  - [  -0.0012996200000000,  0.0000000000000000,  0.0036399200000000 ]  - [   0.0000000000000000,  0.0012996200000000,  0.0036399200000000 ]  - [   0.0007496300000000,  0.0007496300000000,  0.0031932500000000 ]  - [  -0.0007496300000000,  0.0007496300000000,  0.0031932500000000 ]  - [   0.0000000000000000, -0.0012996200000000,  0.0036399200000000 ]  - [   0.0007496300000000, -0.0007496300000000,  0.0031932500000000 ]  - [  -0.0007496300000000, -0.0007496300000000,  0.0031932500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0980225000000000 ]  - [  -0.0037370100000000,  0.0000000000000000,  0.0207342100000000 ]  - [   0.0037370100000000,  0.0000000000000000,  0.0207342100000000 ]  - [   0.0000000000000000, -0.0037370100000000,  0.0207342100000000 ]  - [   0.0017231100000000,  0.0017231100000000,  0.0146768500000000 ]  - [  -0.0017231100000000,  0.0017231100000000,  0.0146768500000000 ]  - [   0.0000000000000000,  0.0037370100000000,  0.0207342100000000 ]  - [   0.0017231100000000, -0.0017231100000000,  0.0146768500000000 ]  - [  -0.0017231100000000, -0.0017231100000000,  0.0146768500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0085225100000000 ]  - [  -0.0000431100000000,  0.0000000000000000,  0.0088340300000000 ]  - [   0.0000431100000000,  0.0000000000000000,  0.0088340300000000 ]  - [   0.0000000000000000, -0.0000431100000000,  0.0088340300000000 ]  - [  -0.0001032700000000, -0.0001032700000000,  0.0088472100000000 ]  - [   0.0001032700000000, -0.0001032700000000,  0.0088472100000000 ]  - [   0.0000000000000000,  0.0000431100000000,  0.0088340300000000 ]  - [  -0.0001032700000000,  0.0001032700000000,  0.0088472100000000 ]  - [   0.0001032700000000,  0.0001032700000000,  0.0088472100000000 ]  - [  -0.0004054500000000,  0.0004054500000000, -0.0113591700000000 ]  - [   0.0004054500000000,  0.0004054500000000, -0.0113591700000000 ]  - [   0.0000000000000000,  0.0001207400000000, -0.0109775100000000 ]  - [  -0.0001207400000000,  0.0000000000000000, -0.0109775100000000 ]  - [   0.0001207400000000,  0.0000000000000000, -0.0109775100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0111926400000000 ]  - [  -0.0004054500000000, -0.0004054500000000, -0.0113591700000000 ]  - [   0.0004054500000000, -0.0004054500000000, -0.0113591700000000 ]  - [   0.0000000000000000, -0.0001207400000000, -0.0109775100000000 ]  - [   0.0121151100000000, -0.0121151100000000, -0.0178499200000000 ]  - [  -0.0121151100000000, -0.0121151100000000, -0.0178499200000000 ]  - [   0.0000000000000000, -0.0008892200000000, -0.0084519100000000 ]  - [   0.0008892200000000,  0.0000000000000000, -0.0084519100000000 ]  - [  -0.0008892200000000,  0.0000000000000000, -0.0084519100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0079617400000000 ]  - [   0.0121151100000000,  0.0121151100000000, -0.0178499200000000 ]  - [  -0.0121151100000000,  0.0121151100000000, -0.0178499200000000 ]  - [   0.0000000000000000,  0.0008892200000000, -0.0084519100000000 ]