# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6be0768a-032a-4f89-ab9d-81ae688f5239/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 Sr(PrS2)2 / I-42d (122) / materials id 38240](https://mdr.nims.go.jp/datasets/c79910c8-510e-4585-91df-ac46cd9e67be)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.304990645000000,     4.304990645000000,     4.303035210000000 ] # a  - [     4.304990645000000,    -4.304990645000000,     4.303035210000000 ] # b  - [     4.304990645000000,     4.304990645000000,    -4.303035210000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.875000000000000,  0.497066630000000,  0.122066630000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.375000000000000,  0.752933370000000,  0.877933370000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.247066630000000,  0.125000000000000,  0.622066630000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.502933370000000,  0.625000000000000,  0.377933370000000 ]    mass: 140.907650  - symbol: S  # 5    coordinates: [  0.616749440000000,  0.022584940000000,  0.749285040000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.617464400000000,  0.523299900000000,  0.750714960000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.133250560000000,  0.382535600000000,  0.905835500000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.772584940000000,  0.866749440000000,  0.249285040000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.977415060000000,  0.726700100000000,  0.594164500000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.273299900000000,  0.867464400000000,  0.250714960000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.132535600000000,  0.383250560000000,  0.405835500000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.476700100000000,  0.227415060000000,  0.094164500000000 ]    mass: 32.065000  - symbol: Sr # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.116144270970884,     0.116197050593039 ] # a*  - [     0.116144270970884,     0.000000000000000,     0.116197050593039 ] # b*  - [     0.116144270970884,     0.116144270970884,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.609981290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.609981290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.606070420000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.872066630000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.627933370000000,  0.250000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.250000000000000,  0.372066630000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.250000000000000,  0.127933370000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.372066630000000,  0.750000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 6    coordinates: [  0.127933370000000,  0.750000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 7    coordinates: [  0.750000000000000,  0.872066630000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 8    coordinates: [  0.750000000000000,  0.627933370000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.077560270000000,  0.671724770000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.328275230000000,  0.422439730000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.577560270000000,  0.328275230000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.171724770000000,  0.077560270000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.671724770000000,  0.922439730000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.422439730000000,  0.828275230000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.328275230000000,  0.077560270000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.422439730000000,  0.671724770000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.577560270000000,  0.171724770000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 18    coordinates: [  0.828275230000000,  0.922439730000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.077560270000000,  0.828275230000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 20    coordinates: [  0.671724770000000,  0.577560270000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 21    coordinates: [  0.171724770000000,  0.422439730000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.922439730000000,  0.328275230000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.828275230000000,  0.577560270000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.922439730000000,  0.171724770000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Sr # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 26supercell:  lattice:  - [    17.219962580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.219962580000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.606070420000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.436033315000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.936033315000000,  0.125000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 3    coordinates: [  0.436033315000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 4    coordinates: [  0.936033315000000,  0.625000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 5    coordinates: [  0.313966685000000,  0.125000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.813966685000000,  0.125000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 7    coordinates: [  0.313966685000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 8    coordinates: [  0.813966685000000,  0.625000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 9    coordinates: [  0.125000000000000,  0.186033315000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.625000000000000,  0.186033315000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 11    coordinates: [  0.125000000000000,  0.686033315000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 12    coordinates: [  0.625000000000000,  0.686033315000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 13    coordinates: [  0.125000000000000,  0.063966685000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.625000000000000,  0.063966685000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 15    coordinates: [  0.125000000000000,  0.563966685000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 16    coordinates: [  0.625000000000000,  0.563966685000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 17    coordinates: [  0.186033315000000,  0.375000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 18    coordinates: [  0.686033315000000,  0.375000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 19    coordinates: [  0.186033315000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 20    coordinates: [  0.686033315000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 21    coordinates: [  0.063966685000000,  0.375000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 22    coordinates: [  0.563966685000000,  0.375000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 23    coordinates: [  0.063966685000000,  0.875000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 24    coordinates: [  0.563966685000000,  0.875000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 25    coordinates: [  0.375000000000000,  0.436033315000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 26    coordinates: [  0.875000000000000,  0.436033315000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 27    coordinates: [  0.375000000000000,  0.936033315000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 28    coordinates: [  0.875000000000000,  0.936033315000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 29    coordinates: [  0.375000000000000,  0.313966685000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 30    coordinates: [  0.875000000000000,  0.313966685000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 31    coordinates: [  0.375000000000000,  0.813966685000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 32    coordinates: [  0.875000000000000,  0.813966685000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 13  - symbol: S  # 33    coordinates: [  0.038780135000000,  0.335862385000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.538780135000000,  0.335862385000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.038780135000000,  0.835862385000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.538780135000000,  0.835862385000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.164137615000000,  0.211219865000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.664137615000000,  0.211219865000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.164137615000000,  0.711219865000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.664137615000000,  0.711219865000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.288780135000000,  0.164137615000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.788780135000000,  0.164137615000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.288780135000000,  0.664137615000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.788780135000000,  0.664137615000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.085862385000000,  0.038780135000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.585862385000000,  0.038780135000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.085862385000000,  0.538780135000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.585862385000000,  0.538780135000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.335862385000000,  0.461219865000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.835862385000000,  0.461219865000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.335862385000000,  0.961219865000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.835862385000000,  0.961219865000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.211219865000000,  0.414137615000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.711219865000000,  0.414137615000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.211219865000000,  0.914137615000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.711219865000000,  0.914137615000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.164137615000000,  0.038780135000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.664137615000000,  0.038780135000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.164137615000000,  0.538780135000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.664137615000000,  0.538780135000000,  0.054975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.211219865000000,  0.335862385000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.711219865000000,  0.335862385000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.211219865000000,  0.835862385000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.711219865000000,  0.835862385000000,  0.804975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.288780135000000,  0.085862385000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.788780135000000,  0.085862385000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 67    coordinates: [  0.288780135000000,  0.585862385000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 68    coordinates: [  0.788780135000000,  0.585862385000000,  0.445024670000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 69    coordinates: [  0.414137615000000,  0.461219865000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.914137615000000,  0.461219865000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 71    coordinates: [  0.414137615000000,  0.961219865000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 72    coordinates: [  0.914137615000000,  0.961219865000000,  0.695024670000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 73    coordinates: [  0.038780135000000,  0.414137615000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.538780135000000,  0.414137615000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 75    coordinates: [  0.038780135000000,  0.914137615000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 76    coordinates: [  0.538780135000000,  0.914137615000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 77    coordinates: [  0.335862385000000,  0.288780135000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.835862385000000,  0.288780135000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 79    coordinates: [  0.335862385000000,  0.788780135000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 80    coordinates: [  0.835862385000000,  0.788780135000000,  0.195024670000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 81    coordinates: [  0.085862385000000,  0.211219865000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 82    coordinates: [  0.585862385000000,  0.211219865000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 83    coordinates: [  0.085862385000000,  0.711219865000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 84    coordinates: [  0.585862385000000,  0.711219865000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 85    coordinates: [  0.461219865000000,  0.164137615000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 86    coordinates: [  0.961219865000000,  0.164137615000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 87    coordinates: [  0.461219865000000,  0.664137615000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 88    coordinates: [  0.961219865000000,  0.664137615000000,  0.945024670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 89    coordinates: [  0.414137615000000,  0.288780135000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 90    coordinates: [  0.914137615000000,  0.288780135000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 91    coordinates: [  0.414137615000000,  0.788780135000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 92    coordinates: [  0.914137615000000,  0.788780135000000,  0.554975330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 93    coordinates: [  0.461219865000000,  0.085862385000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 94    coordinates: [  0.961219865000000,  0.085862385000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 95    coordinates: [  0.461219865000000,  0.585862385000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 96    coordinates: [  0.961219865000000,  0.585862385000000,  0.304975330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: Sr # 97    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 105    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 101  - symbol: Sr # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 101born_effective_charge:- # 1 (Pr)  - [  3.946448750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.343850480000000,  0.446803660000000 ]  - [ -0.000000000000000,  0.327042730000000,  3.920222940000000 ]- # 2 (Pr)  - [  3.946448750000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.343850480000000, -0.446803660000000 ]  - [  0.000000000000000, -0.327042730000000,  3.920222940000000 ]- # 3 (Pr)  - [  4.343850480000000, -0.000000000000000,  0.446803660000000 ]  - [ -0.000000000000000,  3.946448750000000, -0.000000000000000 ]  - [  0.327042730000000,  0.000000000000000,  3.920222940000000 ]- # 4 (Pr)  - [  4.343850480000000,  0.000000000000000, -0.446803660000000 ]  - [ -0.000000000000000,  3.946448750000000,  0.000000000000000 ]  - [ -0.327042730000000, -0.000000000000000,  3.920222940000000 ]- # 5 (S)  - [ -3.069990820000000,  0.059721980000000, -0.217748320000000 ]  - [  0.150931470000000, -2.321645250000000,  0.133438050000000 ]  - [ -0.331058360000000,  0.040459580000000, -2.679331380000000 ]- # 6 (S)  - [ -2.321645250000000,  0.150931470000000, -0.133438050000000 ]  - [  0.059721980000000, -3.069990820000000,  0.217748320000000 ]  - [ -0.040459580000000,  0.331058360000000, -2.679331380000000 ]- # 7 (S)  - [ -3.069990820000000, -0.059721980000000,  0.217748320000000 ]  - [ -0.150931470000000, -2.321645250000000,  0.133438050000000 ]  - [  0.331058360000000,  0.040459580000000, -2.679331380000000 ]- # 8 (S)  - [ -2.321645250000000,  0.150931470000000,  0.133438050000000 ]  - [  0.059721980000000, -3.069990820000000, -0.217748320000000 ]  - [  0.040459580000000, -0.331058360000000, -2.679331380000000 ]- # 9 (S)  - [ -2.321645250000000, -0.150931470000000, -0.133438050000000 ]  - [ -0.059721980000000, -3.069990820000000, -0.217748320000000 ]  - [ -0.040459580000000, -0.331058360000000, -2.679331380000000 ]- # 10 (S)  - [ -3.069990820000000,  0.059721980000000,  0.217748320000000 ]  - [  0.150931470000000, -2.321645250000000, -0.133438050000000 ]  - [  0.331058360000000, -0.040459580000000, -2.679331380000000 ]- # 11 (S)  - [ -2.321645250000000, -0.150931470000000,  0.133438050000000 ]  - [ -0.059721980000000, -3.069990820000000,  0.217748320000000 ]  - [  0.040459580000000,  0.331058360000000, -2.679331380000000 ]- # 12 (S)  - [ -3.069990820000000, -0.059721980000000, -0.217748320000000 ]  - [ -0.150931470000000, -2.321645250000000, -0.133438050000000 ]  - [ -0.331058360000000, -0.040459580000000, -2.679331380000000 ]- # 13 (Sr)  - [  2.492972920000000,  0.099300940000000, -0.000000000000000 ]  - [ -0.099300940000000,  2.492972920000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.876879650000000 ]- # 14 (Sr)  - [  2.492972920000000, -0.099300940000000,  0.000000000000000 ]  - [  0.099300940000000,  2.492972920000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.876879650000000 ]dielectric_constant:  - [  8.377707940000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.377707940000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.996281350000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0621713200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0021027200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008708700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006723800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0050145900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0021244600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005321200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004630400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0051910300000000, -0.0004821500000000, -0.0003871100000000 ]  - [   0.0058376700000000,  0.0038361700000000,  0.0087474600000000 ]  - [   0.0002822800000000,  0.0000945700000000,  0.0000443400000000 ]  - [  -0.0002022800000000, -0.0001176600000000,  0.0001300200000000 ]  - [   0.0051910300000000,  0.0004821500000000,  0.0003871100000000 ]  - [   0.0058376700000000, -0.0038361700000000, -0.0087474600000000 ]  - [   0.0002822800000000, -0.0000945700000000, -0.0000443400000000 ]  - [  -0.0002022800000000,  0.0001176600000000, -0.0001300200000000 ]  - [   0.0000887400000000, -0.0011982700000000, -0.0006081900000000 ]  - [   0.0000854900000000,  0.0011960700000000,  0.0001220100000000 ]  - [   0.0000887400000000,  0.0011982700000000,  0.0006081900000000 ]  - [   0.0000854900000000, -0.0011960700000000, -0.0001220100000000 ]  - [   0.0011325000000000, -0.0006705400000000,  0.0003896600000000 ]  - [  -0.0025424800000000,  0.0046126000000000,  0.0003919700000000 ]  - [   0.0011325000000000,  0.0006705400000000, -0.0003896600000000 ]  - [  -0.0025424800000000, -0.0046126000000000, -0.0003919700000000 ]  - [  -0.0005244600000000, -0.0004907000000000, -0.0003051700000000 ]  - [   0.0010361100000000,  0.0000952300000000,  0.0001504200000000 ]  - [  -0.0038526300000000,  0.0038166600000000,  0.0017405500000000 ]  - [   0.0017498300000000, -0.0001185700000000, -0.0000011700000000 ]  - [  -0.0038526300000000, -0.0038166600000000, -0.0017405500000000 ]  - [   0.0017498300000000,  0.0001185700000000,  0.0000011700000000 ]  - [  -0.0005244600000000,  0.0004907000000000,  0.0003051700000000 ]  - [   0.0010361100000000, -0.0000952300000000, -0.0001504200000000 ]  - [  -0.0010475400000000,  0.0005236900000000, -0.0001179900000000 ]  - [   0.0013921200000000, -0.0007186300000000, -0.0002027300000000 ]  - [  -0.0005881800000000, -0.0001871000000000, -0.0000736400000000 ]  - [   0.0008847800000000,  0.0002689300000000, -0.0000168300000000 ]  - [  -0.0010981600000000,  0.0010871500000000, -0.0003609300000000 ]  - [  -0.0008561000000000, -0.0006821400000000,  0.0009045900000000 ]  - [  -0.0001109300000000, -0.0002654500000000, -0.0000133200000000 ]  - [   0.0000223100000000,  0.0002448100000000, -0.0000217400000000 ]  - [   0.0049233400000000, -0.0000842900000000,  0.0006870700000000 ]  - [  -0.0016150900000000, -0.0004287500000000, -0.0003145300000000 ]  - [   0.0003026600000000, -0.0000173100000000, -0.0000126000000000 ]  - [  -0.0003698400000000,  0.0000809900000000,  0.0000132100000000 ]  - [  -0.0013940800000000, -0.0005162800000000,  0.0001539000000000 ]  - [   0.0063561400000000,  0.0000245900000000,  0.0015022500000000 ]  - [  -0.0003064200000000,  0.0002001500000000,  0.0000304900000000 ]  - [   0.0000613300000000, -0.0006862400000000, -0.0001900700000000 ]  - [   0.0004414500000000,  0.0005106500000000,  0.0001502600000000 ]  - [  -0.0004960700000000, -0.0002230000000000, -0.0001151500000000 ]  - [   0.0014524200000000, -0.0006848200000000,  0.0002643000000000 ]  - [  -0.0008315300000000,  0.0001428900000000, -0.0001265400000000 ]  - [   0.0000799600000000,  0.0007013100000000, -0.0000770900000000 ]  - [  -0.0004965000000000, -0.0007442100000000,  0.0002084100000000 ]  - [  -0.0005528000000000, -0.0020209000000000, -0.0003268700000000 ]  - [  -0.0010307600000000,  0.0012504900000000,  0.0006907300000000 ]  - [  -0.0010981600000000, -0.0010871500000000,  0.0003609300000000 ]  - [  -0.0008561000000000,  0.0006821400000000, -0.0009045900000000 ]  - [  -0.0001109300000000,  0.0002654500000000,  0.0000133200000000 ]  - [   0.0000223100000000, -0.0002448100000000,  0.0000217400000000 ]  - [  -0.0005528000000000,  0.0020209000000000,  0.0003268700000000 ]  - [  -0.0010307600000000, -0.0012504900000000, -0.0006907300000000 ]  - [   0.0000799600000000, -0.0007013100000000,  0.0000770900000000 ]  - [  -0.0004965000000000,  0.0007442100000000, -0.0002084100000000 ]  - [   0.0049233400000000,  0.0000842900000000, -0.0006870700000000 ]  - [  -0.0016150900000000,  0.0004287500000000,  0.0003145300000000 ]  - [   0.0003026600000000,  0.0000173100000000,  0.0000126000000000 ]  - [  -0.0003698400000000, -0.0000809900000000, -0.0000132100000000 ]  - [   0.0006797500000000,  0.0001712800000000, -0.0001787700000000 ]  - [  -0.0005475700000000,  0.0000598000000000, -0.0000580100000000 ]  - [   0.0064426900000000,  0.0035638400000000, -0.0013296500000000 ]  - [  -0.0012732900000000,  0.0000757900000000, -0.0000290800000000 ]  - [  -0.0005881800000000,  0.0001871000000000,  0.0000736400000000 ]  - [   0.0008847800000000, -0.0002689300000000,  0.0000168300000000 ]  - [  -0.0010475400000000, -0.0005236900000000,  0.0001179900000000 ]  - [   0.0013921200000000,  0.0007186300000000,  0.0002027300000000 ]  - [   0.0014524200000000,  0.0006848200000000, -0.0002643000000000 ]  - [  -0.0008315300000000, -0.0001428900000000,  0.0001265400000000 ]  - [   0.0004414500000000, -0.0005106500000000, -0.0001502600000000 ]  - [  -0.0004960700000000,  0.0002230000000000,  0.0001151500000000 ]  - [  -0.0013940800000000,  0.0005162800000000, -0.0001539000000000 ]  - [   0.0063561400000000, -0.0000245900000000, -0.0015022500000000 ]  - [  -0.0003064200000000, -0.0002001500000000, -0.0000304900000000 ]  - [   0.0000613300000000,  0.0006862400000000,  0.0001900700000000 ]  - [   0.0082080800000000,  0.0013917600000000,  0.0049895500000000 ]  - [  -0.0019964000000000, -0.0000645700000000,  0.0003203600000000 ]  - [   0.0005134900000000,  0.0000474100000000, -0.0000479200000000 ]  - [  -0.0004488500000000,  0.0000347100000000,  0.0000435200000000 ]  - [   0.0064426900000000, -0.0035638400000000,  0.0013296500000000 ]  - [  -0.0012732900000000, -0.0000757900000000,  0.0000290800000000 ]  - [   0.0006797500000000, -0.0001712800000000,  0.0001787700000000 ]  - [  -0.0005475700000000, -0.0000598000000000,  0.0000580100000000 ]  - [   0.0082080800000000, -0.0013917600000000, -0.0049895500000000 ]  - [  -0.0019964000000000,  0.0000645700000000, -0.0003203600000000 ]  - [   0.0005134900000000, -0.0000474100000000,  0.0000479200000000 ]  - [  -0.0004488500000000, -0.0000347100000000, -0.0000435200000000 ]  - [   0.0047352400000000,  0.0065434300000000, -0.0024992300000000 ]  - [   0.0028962000000000, -0.0005717100000000,  0.0002558500000000 ]  - [  -0.0002955700000000, -0.0005258000000000,  0.0000977100000000 ]  - [   0.0003426000000000,  0.0003803800000000, -0.0000012700000000 ]  - [   0.0047352400000000, -0.0065434300000000,  0.0024992300000000 ]  - [   0.0028962000000000,  0.0005717100000000, -0.0002558500000000 ]  - [  -0.0002955700000000,  0.0005258000000000, -0.0000977100000000 ]  - [   0.0003426000000000, -0.0003803800000000,  0.0000012700000000 ]  - [   0.0011117000000000, -0.0002500900000000,  0.0000173200000000 ]  - [  -0.0020988100000000,  0.0016338800000000, -0.0026715200000000 ]  - [   0.0004765800000000,  0.0001864300000000,  0.0000269700000000 ]  - [  -0.0005370100000000, -0.0002092100000000,  0.0000146000000000 ]  - [   0.0011117000000000,  0.0002500900000000, -0.0000173200000000 ]  - [  -0.0020988100000000, -0.0016338800000000,  0.0026715200000000 ]  - [   0.0004765800000000, -0.0001864300000000, -0.0000269700000000 ]  - [  -0.0005370100000000,  0.0002092100000000, -0.0000146000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0620684200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0021103600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008597400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006803300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0050442400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0021095300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005432600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004567400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0052018800000000,  0.0004825900000000,  0.0003942000000000 ]  - [  -0.0057401700000000, -0.0037968300000000, -0.0086546400000000 ]  - [  -0.0002792500000000, -0.0001032100000000, -0.0000439000000000 ]  - [   0.0001992100000000,  0.0001103600000000, -0.0001304300000000 ]  - [  -0.0052018800000000, -0.0004825900000000, -0.0003942000000000 ]  - [  -0.0057401700000000,  0.0037968300000000,  0.0086546400000000 ]  - [  -0.0002792500000000,  0.0001032100000000,  0.0000439000000000 ]  - [   0.0001992100000000, -0.0001103600000000,  0.0001304300000000 ]  - [  -0.0000938200000000,  0.0011998900000000,  0.0006135000000000 ]  - [  -0.0000970200000000, -0.0011869200000000, -0.0001217700000000 ]  - [  -0.0000938200000000, -0.0011998900000000, -0.0006135000000000 ]  - [  -0.0000970200000000,  0.0011869200000000,  0.0001217700000000 ]  - [  -0.0011263100000000,  0.0006725800000000, -0.0003913600000000 ]  - [   0.0025388300000000, -0.0045978000000000, -0.0003933400000000 ]  - [  -0.0011263100000000, -0.0006725800000000,  0.0003913600000000 ]  - [   0.0025388300000000,  0.0045978000000000,  0.0003933400000000 ]  - [   0.0005313000000000,  0.0004735800000000,  0.0003135700000000 ]  - [  -0.0010353700000000, -0.0001026000000000, -0.0001499600000000 ]  - [   0.0038972300000000, -0.0038158800000000, -0.0017263700000000 ]  - [  -0.0017484100000000,  0.0001092100000000,  0.0000012200000000 ]  - [   0.0038972300000000,  0.0038158800000000,  0.0017263700000000 ]  - [  -0.0017484100000000, -0.0001092100000000, -0.0000012200000000 ]  - [   0.0005313000000000, -0.0004735800000000, -0.0003135700000000 ]  - [  -0.0010353700000000,  0.0001026000000000,  0.0001499600000000 ]  - [   0.0010227800000000, -0.0005035900000000,  0.0000979500000000 ]  - [  -0.0014069900000000,  0.0007358000000000,  0.0001811100000000 ]  - [   0.0005631400000000,  0.0002082100000000,  0.0000534800000000 ]  - [  -0.0009017200000000, -0.0002501900000000, -0.0000016200000000 ]  - [   0.0010810600000000, -0.0010641500000000,  0.0003467100000000 ]  - [   0.0008293500000000,  0.0006996400000000, -0.0009132600000000 ]  - [   0.0000896000000000,  0.0002906800000000, -0.0000061800000000 ]  - [  -0.0000406500000000, -0.0002194400000000,  0.0000023500000000 ]  - [  -0.0054349900000000,  0.0001659000000000, -0.0004219000000000 ]  - [   0.0015849200000000,  0.0004055600000000,  0.0003309300000000 ]  - [  -0.0003306000000000, -0.0000048200000000,  0.0000324300000000 ]  - [   0.0003462100000000, -0.0001009300000000,  0.0000063600000000 ]  - [   0.0014199700000000,  0.0004931500000000, -0.0001747300000000 ]  - [  -0.0058247700000000, -0.0002978400000000, -0.0014172200000000 ]  - [   0.0003263000000000, -0.0002252300000000, -0.0000502600000000 ]  - [  -0.0000407900000000,  0.0006565300000000,  0.0001683300000000 ]  - [  -0.0004234300000000, -0.0004865900000000, -0.0001317900000000 ]  - [   0.0005160700000000,  0.0002466200000000,  0.0001346300000000 ]  - [  -0.0014460100000000,  0.0007105500000000, -0.0002487800000000 ]  - [   0.0008508400000000, -0.0001166500000000,  0.0001476600000000 ]  - [  -0.0000578400000000, -0.0007260000000000,  0.0000594900000000 ]  - [   0.0005219400000000,  0.0007227900000000, -0.0002285700000000 ]  - [   0.0005836400000000,  0.0020198500000000,  0.0003130900000000 ]  - [   0.0010529000000000, -0.0012647100000000, -0.0007107600000000 ]  - [   0.0010810600000000,  0.0010641500000000, -0.0003467100000000 ]  - [   0.0008293500000000, -0.0006996400000000,  0.0009132600000000 ]  - [   0.0000896000000000, -0.0002906800000000,  0.0000061800000000 ]  - [  -0.0000406500000000,  0.0002194400000000, -0.0000023500000000 ]  - [   0.0005836400000000, -0.0020198500000000, -0.0003130900000000 ]  - [   0.0010529000000000,  0.0012647100000000,  0.0007107600000000 ]  - [  -0.0000578400000000,  0.0007260000000000, -0.0000594900000000 ]  - [   0.0005219400000000, -0.0007227900000000,  0.0002285700000000 ]  - [  -0.0054349900000000, -0.0001659000000000,  0.0004219000000000 ]  - [   0.0015849200000000, -0.0004055600000000, -0.0003309300000000 ]  - [  -0.0003306000000000,  0.0000048200000000, -0.0000324300000000 ]  - [   0.0003462100000000,  0.0001009300000000, -0.0000063600000000 ]  - [  -0.0006999400000000, -0.0001348000000000,  0.0001649200000000 ]  - [   0.0005271600000000, -0.0000360800000000,  0.0000384400000000 ]  - [  -0.0063822000000000, -0.0035084900000000,  0.0013030600000000 ]  - [   0.0012565200000000, -0.0000504400000000,  0.0000089600000000 ]  - [   0.0005631400000000, -0.0002082100000000, -0.0000534800000000 ]  - [  -0.0009017200000000,  0.0002501900000000,  0.0000016200000000 ]  - [   0.0010227800000000,  0.0005035900000000, -0.0000979500000000 ]  - [  -0.0014069900000000, -0.0007358000000000, -0.0001811100000000 ]  - [  -0.0014460100000000, -0.0007105500000000,  0.0002487800000000 ]  - [   0.0008508400000000,  0.0001166500000000, -0.0001476600000000 ]  - [  -0.0004234300000000,  0.0004865900000000,  0.0001317900000000 ]  - [   0.0005160700000000, -0.0002466200000000, -0.0001346300000000 ]  - [   0.0014199700000000, -0.0004931500000000,  0.0001747300000000 ]  - [  -0.0058247700000000,  0.0002978400000000,  0.0014172200000000 ]  - [   0.0003263000000000,  0.0002252300000000,  0.0000502600000000 ]  - [  -0.0000407900000000, -0.0006565300000000, -0.0001683300000000 ]  - [  -0.0082832300000000, -0.0014064600000000, -0.0050512900000000 ]  - [   0.0020107800000000,  0.0000432200000000, -0.0003383900000000 ]  - [  -0.0004878500000000, -0.0000677900000000,  0.0000290800000000 ]  - [   0.0004732000000000, -0.0000548200000000, -0.0000631800000000 ]  - [  -0.0063822000000000,  0.0035084900000000, -0.0013030600000000 ]  - [   0.0012565200000000,  0.0000504400000000, -0.0000089600000000 ]  - [  -0.0006999400000000,  0.0001348000000000, -0.0001649200000000 ]  - [   0.0005271600000000,  0.0000360800000000, -0.0000384400000000 ]  - [  -0.0082832300000000,  0.0014064600000000,  0.0050512900000000 ]  - [   0.0020107800000000, -0.0000432200000000,  0.0003383900000000 ]  - [  -0.0004878500000000,  0.0000677900000000, -0.0000290800000000 ]  - [   0.0004732000000000,  0.0000548200000000,  0.0000631800000000 ]  - [  -0.0048035300000000, -0.0066171400000000,  0.0025356700000000 ]  - [  -0.0028813400000000,  0.0005642000000000, -0.0002525100000000 ]  - [   0.0002997900000000,  0.0005295700000000, -0.0000982500000000 ]  - [  -0.0003430400000000, -0.0003787000000000,  0.0000014600000000 ]  - [  -0.0048035300000000,  0.0066171400000000, -0.0025356700000000 ]  - [  -0.0028813400000000, -0.0005642000000000,  0.0002525100000000 ]  - [   0.0002997900000000, -0.0005295700000000,  0.0000982500000000 ]  - [  -0.0003430400000000,  0.0003787000000000, -0.0000014600000000 ]  - [  -0.0011118500000000,  0.0002498200000000, -0.0000179900000000 ]  - [   0.0020621500000000, -0.0016455300000000,  0.0026704100000000 ]  - [  -0.0004759400000000, -0.0001872400000000, -0.0000269600000000 ]  - [   0.0005346900000000,  0.0002088100000000, -0.0000129800000000 ]  - [  -0.0011118500000000, -0.0002498200000000,  0.0000179900000000 ]  - [   0.0020621500000000,  0.0016455300000000, -0.0026704100000000 ]  - [  -0.0004759400000000,  0.0001872400000000,  0.0000269600000000 ]  - [   0.0005346900000000, -0.0002088100000000,  0.0000129800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000525400000000, -0.0777366900000000, -0.0034829900000000 ]  - [  -0.0000038900000000, -0.0008369100000000, -0.0001943600000000 ]  - [  -0.0000046800000000,  0.0035970200000000, -0.0000001300000000 ]  - [  -0.0000032800000000,  0.0006687300000000,  0.0001142100000000 ]  - [   0.0000087800000000, -0.0041390800000000,  0.0024654600000000 ]  - [   0.0000036800000000, -0.0013565400000000,  0.0001623800000000 ]  - [   0.0000031500000000,  0.0020344900000000, -0.0003362600000000 ]  - [   0.0000032200000000,  0.0008389000000000, -0.0000759000000000 ]  - [  -0.0010254200000000, -0.0005298400000000,  0.0001744700000000 ]  - [   0.0039270900000000, -0.0038854900000000,  0.0024467900000000 ]  - [   0.0003192700000000,  0.0010317800000000, -0.0000698100000000 ]  - [  -0.0003561600000000,  0.0017451700000000,  0.0001207100000000 ]  - [   0.0010448500000000, -0.0005252700000000,  0.0001765100000000 ]  - [  -0.0039464800000000, -0.0038635500000000,  0.0024560200000000 ]  - [  -0.0003217500000000,  0.0010386500000000, -0.0000697100000000 ]  - [   0.0003608300000000,  0.0017519200000000,  0.0001207700000000 ]  - [  -0.0011976600000000,  0.0003096200000000,  0.0000396100000000 ]  - [   0.0011985300000000,  0.0003087400000000,  0.0000258000000000 ]  - [   0.0011848500000000,  0.0003130100000000,  0.0000392500000000 ]  - [  -0.0011991900000000,  0.0003137200000000,  0.0000277900000000 ]  - [  -0.0006702800000000,  0.0001119900000000, -0.0000082100000000 ]  - [   0.0046311800000000,  0.0039465700000000,  0.0008637200000000 ]  - [   0.0006723100000000,  0.0001158500000000, -0.0000094200000000 ]  - [  -0.0045789700000000,  0.0039493000000000,  0.0008672300000000 ]  - [  -0.0010339400000000,  0.0052083200000000, -0.0024473900000000 ]  - [   0.0003204800000000,  0.0002764100000000,  0.0000052900000000 ]  - [   0.0039125500000000,  0.0057517800000000,  0.0094724800000000 ]  - [  -0.0003594100000000, -0.0002020500000000,  0.0000229500000000 ]  - [  -0.0039621400000000,  0.0058256300000000,  0.0096128200000000 ]  - [   0.0003576400000000, -0.0001988600000000,  0.0000230700000000 ]  - [   0.0010369800000000,  0.0051844400000000, -0.0024435500000000 ]  - [  -0.0003210400000000,  0.0002849700000000,  0.0000050500000000 ]  - [   0.0003424400000000,  0.0000061300000000, -0.0001518600000000 ]  - [  -0.0010961400000000,  0.0001069200000000, -0.0007675800000000 ]  - [  -0.0003184200000000, -0.0000826100000000,  0.0000546000000000 ]  - [   0.0013097800000000, -0.0015499700000000,  0.0011162300000000 ]  - [   0.0000610800000000,  0.0011518400000000, -0.0003424700000000 ]  - [  -0.0010153900000000,  0.0009633500000000,  0.0001329000000000 ]  - [  -0.0001341300000000, -0.0007078800000000,  0.0000782700000000 ]  - [   0.0003673300000000, -0.0008948100000000,  0.0001831300000000 ]  - [  -0.0001346600000000,  0.0053570500000000, -0.0002976000000000 ]  - [  -0.0003072400000000,  0.0010016000000000, -0.0001586100000000 ]  - [  -0.0003463700000000, -0.0012958300000000,  0.0000012000000000 ]  - [   0.0000608800000000, -0.0005581200000000,  0.0000588500000000 ]  - [  -0.0005413900000000,  0.0006912600000000,  0.0001556100000000 ]  - [  -0.0016826800000000,  0.0063862800000000, -0.0011450600000000 ]  - [   0.0002420800000000, -0.0005678100000000, -0.0001288000000000 ]  - [  -0.0001477800000000, -0.0017078600000000, -0.0002178000000000 ]  - [   0.0004243200000000, -0.0010435700000000,  0.0000942400000000 ]  - [  -0.0001982300000000, -0.0003777600000000, -0.0000388000000000 ]  - [  -0.0016711800000000,  0.0009845600000000,  0.0005382500000000 ]  - [   0.0003311200000000,  0.0003415700000000,  0.0001249500000000 ]  - [   0.0011438900000000, -0.0009609200000000, -0.0000097000000000 ]  - [  -0.0007673100000000, -0.0004582400000000,  0.0002738700000000 ]  - [  -0.0011672600000000,  0.0001950200000000, -0.0003542500000000 ]  - [   0.0009698900000000, -0.0000899100000000, -0.0005059300000000 ]  - [  -0.0000846900000000,  0.0011190800000000, -0.0003285000000000 ]  - [   0.0009913100000000,  0.0009341500000000,  0.0001515200000000 ]  - [   0.0001140900000000, -0.0007320400000000,  0.0000967800000000 ]  - [  -0.0003920900000000, -0.0009196300000000,  0.0002025500000000 ]  - [   0.0012018500000000,  0.0002187000000000, -0.0003417000000000 ]  - [  -0.0009444600000000, -0.0000620100000000, -0.0004850800000000 ]  - [  -0.0011136000000000, -0.0009346400000000,  0.0000077700000000 ]  - [   0.0007894400000000, -0.0004411500000000,  0.0002922400000000 ]  - [   0.0000653900000000,  0.0053616000000000, -0.0003463100000000 ]  - [   0.0002826500000000,  0.0010239600000000, -0.0001769800000000 ]  - [   0.0003227600000000, -0.0012724900000000, -0.0000158800000000 ]  - [  -0.0000868500000000, -0.0005347400000000,  0.0000398200000000 ]  - [   0.0000202800000000, -0.0032969600000000, -0.0004070100000000 ]  - [  -0.0000326000000000, -0.0002859200000000,  0.0000048200000000 ]  - [   0.0034731700000000,  0.0140261200000000, -0.0051084500000000 ]  - [   0.0001821300000000,  0.0002012600000000, -0.0000856700000000 ]  - [   0.0002963100000000, -0.0001028200000000,  0.0000736000000000 ]  - [  -0.0013444700000000, -0.0015792300000000,  0.0011427800000000 ]  - [  -0.0003652700000000, -0.0000193300000000, -0.0001320500000000 ]  - [   0.0010670300000000,  0.0000714200000000, -0.0007465500000000 ]  - [   0.0017038900000000,  0.0009702300000000,  0.0005305200000000 ]  - [  -0.0003086900000000,  0.0003191700000000,  0.0001053100000000 ]  - [  -0.0004011900000000, -0.0010645100000000,  0.0000798600000000 ]  - [   0.0002204600000000, -0.0004047700000000, -0.0000583900000000 ]  - [   0.0005662000000000,  0.0007209200000000,  0.0001744000000000 ]  - [   0.0018984200000000,  0.0065520800000000, -0.0011616200000000 ]  - [  -0.0002180600000000, -0.0005431300000000, -0.0001096800000000 ]  - [   0.0001680200000000, -0.0016808300000000, -0.0001983100000000 ]  - [   0.0008802400000000,  0.0060141800000000,  0.0041423300000000 ]  - [   0.0001255700000000,  0.0004545500000000,  0.0000059300000000 ]  - [   0.0002777500000000, -0.0014962800000000, -0.0001416500000000 ]  - [   0.0000265100000000, -0.0003930800000000, -0.0000376100000000 ]  - [  -0.0036518300000000,  0.0150441200000000, -0.0053970400000000 ]  - [  -0.0002011600000000,  0.0001786300000000, -0.0000670500000000 ]  - [  -0.0000402400000000, -0.0033118500000000, -0.0003912000000000 ]  - [   0.0000106700000000, -0.0003126600000000,  0.0000236400000000 ]  - [  -0.0008769500000000,  0.0060692300000000,  0.0041866300000000 ]  - [  -0.0001051500000000,  0.0004782200000000,  0.0000219200000000 ]  - [  -0.0002536200000000, -0.0014747200000000, -0.0001230200000000 ]  - [  -0.0000004000000000, -0.0003704600000000, -0.0000186100000000 ]  - [   0.0071356200000000, -0.0004647200000000, -0.0018002300000000 ]  - [  -0.0012953300000000, -0.0002052100000000, -0.0001106800000000 ]  - [  -0.0007610000000000,  0.0009652700000000,  0.0001228700000000 ]  - [   0.0002860100000000,  0.0005727900000000,  0.0000566100000000 ]  - [  -0.0071899100000000, -0.0004824900000000, -0.0018078200000000 ]  - [   0.0012881300000000, -0.0002038300000000, -0.0001110600000000 ]  - [   0.0007568100000000,  0.0009642100000000,  0.0001223700000000 ]  - [  -0.0002848200000000,  0.0005748500000000,  0.0000564300000000 ]  - [   0.0000022200000000, -0.0003780600000000,  0.0000035300000000 ]  - [   0.0022486000000000, -0.0003916100000000, -0.0055478200000000 ]  - [   0.0000257000000000,  0.0003526800000000, -0.0000383500000000 ]  - [  -0.0002346400000000,  0.0011710700000000,  0.0001946100000000 ]  - [  -0.0000020700000000, -0.0003748300000000,  0.0000035600000000 ]  - [  -0.0022261900000000, -0.0003707300000000, -0.0055017600000000 ]  - [  -0.0000268000000000,  0.0003519000000000, -0.0000387800000000 ]  - [   0.0002365900000000,  0.0011713100000000,  0.0001941900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0001032200000000, -0.0034932700000000, -0.0823034500000000 ]  - [  -0.0000026500000000, -0.0001942700000000, -0.0003523200000000 ]  - [  -0.0000060600000000,  0.0000014900000000, -0.0001147100000000 ]  - [  -0.0000037100000000,  0.0001148000000000, -0.0000139300000000 ]  - [  -0.0000421300000000, -0.0024650300000000,  0.0097720100000000 ]  - [   0.0000067500000000, -0.0001625000000000,  0.0003298900000000 ]  - [   0.0000042900000000,  0.0003361700000000, -0.0000317400000000 ]  - [   0.0000041300000000,  0.0000760300000000,  0.0000027500000000 ]  - [  -0.0024369900000000, -0.0003130700000000,  0.0006524100000000 ]  - [   0.0095841100000000,  0.0017310700000000, -0.0004186900000000 ]  - [   0.0000049700000000,  0.0001465000000000, -0.0000121800000000 ]  - [   0.0000230400000000, -0.0000048200000000, -0.0000490300000000 ]  - [   0.0024540300000000, -0.0003058700000000,  0.0006485300000000 ]  - [  -0.0095008900000000,  0.0017354900000000, -0.0003893400000000 ]  - [  -0.0000048300000000,  0.0001539900000000, -0.0000123000000000 ]  - [  -0.0000222400000000,  0.0000028300000000, -0.0000479900000000 ]  - [  -0.0001286300000000,  0.0000262000000000,  0.0004238100000000 ]  - [   0.0006099600000000,  0.0000414300000000,  0.0004265700000000 ]  - [   0.0001147000000000,  0.0000274400000000,  0.0004242100000000 ]  - [  -0.0006116300000000,  0.0000374900000000,  0.0004219700000000 ]  - [  -0.0003869500000000,  0.0000081800000000, -0.0003448200000000 ]  - [  -0.0003910700000000, -0.0008762200000000, -0.0012127900000000 ]  - [   0.0003940200000000,  0.0000093900000000, -0.0003444900000000 ]  - [   0.0003938200000000, -0.0008544500000000, -0.0011928200000000 ]  - [   0.0001758500000000, -0.0003964400000000,  0.0006545800000000 ]  - [  -0.0000700500000000,  0.0000400000000000, -0.0000119300000000 ]  - [   0.0024360400000000,  0.0086631600000000, -0.0003931600000000 ]  - [   0.0001214800000000,  0.0001263800000000, -0.0000475600000000 ]  - [  -0.0024670300000000,  0.0087376500000000, -0.0004151700000000 ]  - [  -0.0001198700000000,  0.0001340300000000, -0.0000488800000000 ]  - [  -0.0001748200000000, -0.0003843100000000,  0.0006466800000000 ]  - [   0.0000702500000000,  0.0000480300000000, -0.0000130200000000 ]  - [   0.0001725400000000, -0.0001302100000000, -0.0000790100000000 ]  - [  -0.0012685600000000, -0.0019592700000000,  0.0003798100000000 ]  - [  -0.0000287900000000, -0.0000309000000000, -0.0000090200000000 ]  - [  -0.0003305300000000,  0.0004199500000000, -0.0001550200000000 ]  - [  -0.0001748400000000,  0.0004433900000000, -0.0007547500000000 ]  - [  -0.0001500400000000,  0.0004793500000000, -0.0007052900000000 ]  - [  -0.0000377600000000, -0.0001630900000000, -0.0000805400000000 ]  - [   0.0000942600000000, -0.0001115600000000, -0.0000979900000000 ]  - [  -0.0009356000000000,  0.0010734900000000,  0.0033047300000000 ]  - [  -0.0005410000000000,  0.0001885600000000,  0.0002362300000000 ]  - [  -0.0000111900000000, -0.0001140300000000,  0.0000532900000000 ]  - [  -0.0000271400000000, -0.0000393100000000,  0.0000150000000000 ]  - [   0.0000075300000000,  0.0003351300000000,  0.0005482000000000 ]  - [   0.0012099700000000, -0.0000094700000000,  0.0055755000000000 ]  - [   0.0001056200000000, -0.0001582300000000,  0.0000306300000000 ]  - [  -0.0000522300000000,  0.0000284100000000,  0.0002122900000000 ]  - [   0.0000708100000000, -0.0002084500000000, -0.0003045000000000 ]  - [   0.0000271200000000, -0.0000116900000000,  0.0000268500000000 ]  - [  -0.0003357100000000, -0.0005610400000000, -0.0013789600000000 ]  - [   0.0000343000000000,  0.0000482800000000, -0.0000625000000000 ]  - [  -0.0000528300000000,  0.0000546500000000, -0.0001699600000000 ]  - [   0.0001054200000000,  0.0000103600000000, -0.0001051000000000 ]  - [  -0.0006697000000000, -0.0009291300000000,  0.0001556200000000 ]  - [  -0.0000308300000000,  0.0000158500000000,  0.0005969800000000 ]  - [   0.0001557900000000,  0.0004172900000000, -0.0007357600000000 ]  - [   0.0001196900000000,  0.0004582400000000, -0.0006833900000000 ]  - [   0.0000185600000000, -0.0001875500000000, -0.0000608500000000 ]  - [  -0.0001155800000000, -0.0001373400000000, -0.0000780900000000 ]  - [   0.0006990000000000, -0.0009089500000000,  0.0001765300000000 ]  - [   0.0000540300000000,  0.0000353400000000,  0.0006215100000000 ]  - [   0.0000783000000000,  0.0000738200000000, -0.0001479000000000 ]  - [  -0.0000786500000000,  0.0000272900000000, -0.0000820200000000 ]  - [   0.0007168800000000,  0.0010550200000000,  0.0031313000000000 ]  - [   0.0005081200000000,  0.0002061100000000,  0.0002124900000000 ]  - [  -0.0000128300000000, -0.0000932400000000,  0.0000333400000000 ]  - [   0.0000023500000000, -0.0000183100000000, -0.0000055000000000 ]  - [  -0.0001789200000000,  0.0001005700000000,  0.0007464000000000 ]  - [   0.0000291500000000, -0.0000468600000000,  0.0000218300000000 ]  - [  -0.0007980000000000, -0.0036959900000000,  0.0044019200000000 ]  - [  -0.0000775200000000,  0.0000491100000000,  0.0000469200000000 ]  - [   0.0000039900000000, -0.0000507400000000,  0.0000109700000000 ]  - [   0.0003062300000000,  0.0003977600000000, -0.0001387400000000 ]  - [  -0.0001977400000000, -0.0001518800000000, -0.0000593400000000 ]  - [   0.0012279300000000, -0.0019478300000000,  0.0003904500000000 ]  - [   0.0003648900000000, -0.0005990900000000, -0.0014117800000000 ]  - [  -0.0000174100000000,  0.0000223500000000, -0.0000834000000000 ]  - [  -0.0000500400000000, -0.0002277800000000, -0.0003221200000000 ]  - [  -0.0000079000000000, -0.0000364600000000,  0.0000065500000000 ]  - [   0.0000120600000000,  0.0003603300000000,  0.0005695700000000 ]  - [  -0.0011467800000000,  0.0000413100000000,  0.0055847300000000 ]  - [  -0.0000850300000000, -0.0001338100000000,  0.0000509400000000 ]  - [   0.0000719800000000,  0.0000520600000000,  0.0002310800000000 ]  - [   0.0049948600000000,  0.0056786900000000,  0.0180234400000000 ]  - [   0.0005458600000000,  0.0002549500000000, -0.0001878100000000 ]  - [   0.0000279700000000, -0.0000870500000000,  0.0000129300000000 ]  - [   0.0000102600000000, -0.0000788900000000, -0.0000153700000000 ]  - [   0.0007920900000000, -0.0037373100000000,  0.0044675700000000 ]  - [   0.0000595000000000,  0.0000256100000000,  0.0000682300000000 ]  - [   0.0001591300000000,  0.0000770500000000,  0.0007669800000000 ]  - [  -0.0000497100000000, -0.0000718600000000,  0.0000417200000000 ]  - [  -0.0047683500000000,  0.0053613400000000,  0.0168500200000000 ]  - [  -0.0005290600000000,  0.0002752500000000, -0.0001696300000000 ]  - [  -0.0000038300000000, -0.0000658600000000,  0.0000316400000000 ]  - [   0.0000144600000000, -0.0000586400000000,  0.0000045700000000 ]  - [  -0.0026678100000000, -0.0022303200000000, -0.0014537000000000 ]  - [   0.0002497700000000, -0.0000508900000000,  0.0003404500000000 ]  - [   0.0001165100000000,  0.0003038300000000, -0.0000592500000000 ]  - [  -0.0000118500000000,  0.0000240800000000, -0.0000025700000000 ]  - [   0.0026777300000000, -0.0022355400000000, -0.0014422700000000 ]  - [  -0.0002589100000000, -0.0000504600000000,  0.0003402300000000 ]  - [  -0.0001176300000000,  0.0003043800000000, -0.0000584200000000 ]  - [   0.0000120800000000,  0.0000238700000000, -0.0000023700000000 ]  - [  -0.0000065200000000, -0.0001187800000000,  0.0000515000000000 ]  - [  -0.0022969900000000, -0.0054744900000000,  0.0079273800000000 ]  - [   0.0000433200000000,  0.0000947400000000,  0.0000177500000000 ]  - [   0.0000865400000000,  0.0004727100000000,  0.0000609000000000 ]  - [   0.0000080200000000, -0.0001178700000000,  0.0000519700000000 ]  - [   0.0023346600000000, -0.0055706600000000,  0.0079615100000000 ]  - [  -0.0000429300000000,  0.0000943500000000,  0.0000173900000000 ]  - [  -0.0000872100000000,  0.0004784000000000,  0.0000619800000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0010353500000000,  0.0003559900000000,  0.0001851800000000 ]  - [   0.0013889500000000, -0.0010813900000000, -0.0012456300000000 ]  - [  -0.0005761600000000, -0.0003088200000000, -0.0000159400000000 ]  - [   0.0008849900000000,  0.0013256900000000, -0.0003184100000000 ]  - [  -0.0010345600000000,  0.0009579300000000,  0.0000429200000000 ]  - [  -0.0005680800000000, -0.0011787600000000,  0.0006814100000000 ]  - [  -0.0005024200000000, -0.0007790900000000, -0.0000926600000000 ]  - [   0.0000682100000000,  0.0011246700000000,  0.0000650500000000 ]  - [   0.0065288200000000,  0.0000668900000000,  0.0000012400000000 ]  - [  -0.0016897000000000, -0.0006702000000000,  0.0000393500000000 ]  - [   0.0007068900000000, -0.0005039500000000,  0.0003488400000000 ]  - [  -0.0005555600000000,  0.0002085700000000, -0.0001457600000000 ]  - [   0.0011358600000000,  0.0010737500000000, -0.0004306400000000 ]  - [  -0.0007193300000000, -0.0002738600000000,  0.0001752800000000 ]  - [   0.0009524000000000, -0.0006839700000000, -0.0004706200000000 ]  - [  -0.0009066100000000,  0.0002333400000000,  0.0001247800000000 ]  - [   0.0054141300000000,  0.0001513100000000,  0.0009701500000000 ]  - [  -0.0016001300000000,  0.0002918700000000,  0.0005200500000000 ]  - [   0.0003137700000000,  0.0003342300000000, -0.0000011100000000 ]  - [  -0.0003609500000000, -0.0000732200000000,  0.0000148000000000 ]  - [   0.0082113800000000,  0.0008772900000000, -0.0048941600000000 ]  - [  -0.0019975900000000,  0.0001136700000000, -0.0005340000000000 ]  - [   0.0005018800000000,  0.0002663700000000, -0.0000153600000000 ]  - [  -0.0004578800000000,  0.0000142000000000,  0.0000020200000000 ]  - [  -0.0010513300000000, -0.0005033600000000, -0.0002175400000000 ]  - [   0.0009629500000000,  0.0006934300000000, -0.0005810500000000 ]  - [  -0.0003893700000000,  0.0002318400000000, -0.0000236100000000 ]  - [   0.0003280000000000, -0.0001321300000000,  0.0000352800000000 ]  - [  -0.0033010300000000,  0.0001560900000000, -0.0000882600000000 ]  - [   0.0140284800000000,  0.0034547900000000,  0.0035976500000000 ]  - [  -0.0002972500000000,  0.0000510400000000,  0.0000592300000000 ]  - [   0.0001880300000000,  0.0000666700000000, -0.0000374400000000 ]  - [  -0.0624057200000000, -0.0020676300000000,  0.0031989100000000 ]  - [   0.0018634400000000,  0.0001756100000000, -0.0001183000000000 ]  - [  -0.0004930600000000,  0.0000740800000000, -0.0000166500000000 ]  - [   0.0003321600000000, -0.0000489600000000,  0.0000374600000000 ]  - [   0.0015890800000000, -0.0034366900000000,  0.0027853500000000 ]  - [   0.0008442700000000,  0.0003323700000000, -0.0000494000000000 ]  - [  -0.0003158400000000,  0.0004103400000000,  0.0001054500000000 ]  - [   0.0002828500000000, -0.0001884700000000,  0.0000375200000000 ]  - [   0.0007909700000000, -0.0002203100000000, -0.0001284800000000 ]  - [   0.0007915900000000,  0.0017834000000000,  0.0001382300000000 ]  - [   0.0001061800000000,  0.0003369300000000, -0.0000638000000000 ]  - [   0.0001092100000000, -0.0003385400000000,  0.0000172800000000 ]  - [  -0.0009557000000000, -0.0008179700000000, -0.0004695200000000 ]  - [   0.0004561100000000,  0.0000285500000000, -0.0000085500000000 ]  - [  -0.0010913700000000,  0.0005330600000000,  0.0000162200000000 ]  - [   0.0007213100000000, -0.0001664500000000, -0.0000764000000000 ]  - [   0.0014346600000000,  0.0011088700000000, -0.0001999700000000 ]  - [   0.0009379300000000, -0.0019442800000000, -0.0011776900000000 ]  - [   0.0001938900000000, -0.0002837300000000,  0.0000055500000000 ]  - [   0.0000680000000000,  0.0003574700000000, -0.0000612900000000 ]  - [  -0.0008575800000000,  0.0007822900000000,  0.0017091100000000 ]  - [   0.0006389600000000, -0.0004376300000000,  0.0000277700000000 ]  - [  -0.0000634700000000, -0.0001792400000000,  0.0000377900000000 ]  - [   0.0001962200000000,  0.0000504600000000, -0.0000210900000000 ]  - [  -0.0002998400000000, -0.0011049700000000,  0.0005502000000000 ]  - [   0.0004030000000000,  0.0002822000000000, -0.0001030100000000 ]  - [  -0.0000652800000000,  0.0019559500000000,  0.0001191300000000 ]  - [   0.0006693000000000, -0.0003565000000000, -0.0000728300000000 ]  - [   0.0143378700000000, -0.0002878800000000, -0.0070664200000000 ]  - [   0.0057064100000000, -0.0011905800000000,  0.0015157500000000 ]  - [  -0.0001140700000000, -0.0000617900000000, -0.0000258100000000 ]  - [   0.0002130300000000,  0.0000465500000000,  0.0000249000000000 ]  - [   0.0004068600000000, -0.0006163800000000,  0.0002330200000000 ]  - [   0.0000818000000000,  0.0004133700000000, -0.0000006700000000 ]  - [   0.0000779600000000,  0.0003302000000000, -0.0000045500000000 ]  - [   0.0004095000000000, -0.0005488700000000,  0.0002874000000000 ]  - [   0.0008619500000000,  0.0004150600000000, -0.0002626500000000 ]  - [   0.0012719300000000, -0.0034189900000000,  0.0036354900000000 ]  - [   0.0003279400000000, -0.0001894700000000,  0.0000485800000000 ]  - [  -0.0003504500000000,  0.0003331900000000,  0.0001112800000000 ]  - [  -0.0028763800000000,  0.0006966100000000, -0.0011817200000000 ]  - [   0.0008372700000000,  0.0000422500000000, -0.0000210700000000 ]  - [  -0.0005895000000000, -0.0001328400000000, -0.0000053800000000 ]  - [   0.0003712500000000,  0.0000018900000000, -0.0000375100000000 ]  - [   0.0015030700000000, -0.0008210000000000,  0.0001825700000000 ]  - [   0.0013169500000000,  0.0005413800000000, -0.0018034900000000 ]  - [   0.0001534400000000,  0.0000296300000000,  0.0000130900000000 ]  - [  -0.0001036900000000, -0.0001680200000000, -0.0001107600000000 ]  - [  -0.0014969700000000, -0.0003739900000000, -0.0012771500000000 ]  - [   0.0008919600000000,  0.0002178200000000,  0.0001986100000000 ]  - [  -0.0003742100000000,  0.0000323200000000, -0.0000913000000000 ]  - [   0.0003124000000000, -0.0000337800000000,  0.0000387800000000 ]  - [   0.0010013100000000, -0.0003356300000000, -0.0001285900000000 ]  - [   0.0004005200000000,  0.0072738500000000,  0.0003491500000000 ]  - [   0.0004399600000000,  0.0000325900000000, -0.0000788900000000 ]  - [  -0.0002111700000000, -0.0006499700000000,  0.0002216900000000 ]  - [   0.0010893700000000, -0.0000375200000000, -0.0004020200000000 ]  - [  -0.0002877400000000,  0.0003894900000000,  0.0026713800000000 ]  - [   0.0001962400000000,  0.0000343800000000, -0.0000310000000000 ]  - [  -0.0001682300000000, -0.0002195000000000,  0.0001964500000000 ]  - [   0.0006068400000000, -0.0000658200000000,  0.0000962900000000 ]  - [  -0.0008089000000000,  0.0002022400000000, -0.0000638500000000 ]  - [   0.0006069400000000,  0.0001645700000000,  0.0001269900000000 ]  - [  -0.0008083000000000, -0.0002799000000000, -0.0001760600000000 ]  - [  -0.0000091400000000,  0.0004680200000000,  0.0000639800000000 ]  - [  -0.0002033300000000, -0.0004427500000000, -0.0000602100000000 ]  - [  -0.0000486000000000, -0.0017223300000000,  0.0002587300000000 ]  - [  -0.0007600000000000,  0.0008817300000000, -0.0000476700000000 ]  - [  -0.0001190400000000,  0.0006769800000000,  0.0005904900000000 ]  - [  -0.0007809300000000, -0.0004620700000000, -0.0000942500000000 ]  - [   0.0000419400000000, -0.0000734500000000, -0.0000500700000000 ]  - [  -0.0001426000000000,  0.0001950000000000,  0.0000366800000000 ]  - [   0.0038464300000000,  0.0009318000000000, -0.0014870300000000 ]  - [  -0.0009500700000000,  0.0000024200000000,  0.0000682000000000 ]  - [   0.0004581300000000,  0.0001523500000000,  0.0000153700000000 ]  - [  -0.0003318400000000, -0.0000352700000000, -0.0000006200000000 ]  - [   0.0008380600000000, -0.0004147400000000,  0.0000186000000000 ]  - [  -0.0004323900000000,  0.0001094100000000, -0.0000021700000000 ]  - [   0.0037445500000000, -0.0044698000000000, -0.0004025200000000 ]  - [  -0.0008370300000000, -0.0000438600000000, -0.0000600500000000 ]- atom:   33  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0010355900000000, -0.0003517800000000, -0.0001850800000000 ]  - [  -0.0014105000000000,  0.0010820200000000,  0.0012506800000000 ]  - [   0.0005756000000000,  0.0003063000000000,  0.0000166200000000 ]  - [  -0.0009016600000000, -0.0013286100000000,  0.0003187400000000 ]  - [   0.0010492900000000, -0.0009566800000000, -0.0000416800000000 ]  - [   0.0005679200000000,  0.0011909600000000, -0.0006872400000000 ]  - [   0.0005160500000000,  0.0007778300000000,  0.0000916700000000 ]  - [  -0.0000699400000000, -0.0011331100000000, -0.0000660400000000 ]  - [  -0.0064101200000000, -0.0002586400000000, -0.0000303100000000 ]  - [   0.0016994500000000,  0.0006730100000000, -0.0000413900000000 ]  - [  -0.0007056000000000,  0.0005059600000000, -0.0003465800000000 ]  - [   0.0005554300000000, -0.0002164800000000,  0.0001464500000000 ]  - [  -0.0011353600000000, -0.0010781100000000,  0.0004299500000000 ]  - [   0.0007204000000000,  0.0002825400000000, -0.0001748100000000 ]  - [  -0.0009451900000000,  0.0006983600000000,  0.0004670400000000 ]  - [   0.0009078600000000, -0.0002311300000000, -0.0001239200000000 ]  - [  -0.0049433900000000, -0.0000494800000000, -0.0006841100000000 ]  - [   0.0016000600000000, -0.0002978900000000, -0.0005294200000000 ]  - [  -0.0003192100000000, -0.0003347000000000,  0.0000005500000000 ]  - [   0.0003550400000000,  0.0000746400000000, -0.0000145900000000 ]  - [  -0.0082814900000000, -0.0008794400000000,  0.0048645400000000 ]  - [   0.0020097900000000, -0.0001170100000000,  0.0005413100000000 ]  - [  -0.0004998100000000, -0.0002649900000000,  0.0000164100000000 ]  - [   0.0004644300000000, -0.0000126500000000, -0.0000022600000000 ]  - [   0.0010570000000000,  0.0004941600000000,  0.0002185800000000 ]  - [  -0.0009920300000000, -0.0007019700000000,  0.0005793200000000 ]  - [   0.0003934200000000, -0.0002376800000000,  0.0000245300000000 ]  - [  -0.0003328400000000,  0.0001274100000000, -0.0000353000000000 ]  - [   0.0033080200000000, -0.0001501700000000,  0.0000892600000000 ]  - [  -0.0150408400000000, -0.0036213100000000, -0.0038392700000000 ]  - [   0.0003008000000000, -0.0000452400000000, -0.0000594200000000 ]  - [  -0.0001920700000000, -0.0000597100000000,  0.0000375700000000 ]  - [   0.0627843500000000,  0.0023493700000000, -0.0030934800000000 ]  - [  -0.0018959300000000, -0.0001528800000000,  0.0000997100000000 ]  - [   0.0004691200000000, -0.0000537900000000, -0.0000021800000000 ]  - [  -0.0003592300000000,  0.0000713000000000, -0.0000566300000000 ]  - [  -0.0016210200000000,  0.0034534900000000, -0.0028006100000000 ]  - [  -0.0008696000000000, -0.0003102200000000,  0.0000320600000000 ]  - [   0.0002924300000000, -0.0003888700000000, -0.0001244500000000 ]  - [  -0.0003057700000000,  0.0002150600000000, -0.0000565700000000 ]  - [  -0.0008277000000000,  0.0001999100000000,  0.0001493900000000 ]  - [  -0.0008270400000000, -0.0018325100000000, -0.0001233600000000 ]  - [  -0.0001353900000000, -0.0003603200000000,  0.0000832200000000 ]  - [  -0.0001323100000000,  0.0003180900000000,  0.0000009500000000 ]  - [   0.0009784000000000,  0.0007945600000000,  0.0004486200000000 ]  - [  -0.0004359600000000, -0.0000559000000000, -0.0000110900000000 ]  - [   0.0011127800000000, -0.0005819100000000, -0.0000237800000000 ]  - [  -0.0007008200000000,  0.0001449200000000,  0.0000575100000000 ]  - [  -0.0014124100000000, -0.0010807000000000,  0.0002127200000000 ]  - [  -0.0009186600000000,  0.0019948300000000,  0.0012096200000000 ]  - [  -0.0001742200000000,  0.0003093500000000,  0.0000132400000000 ]  - [  -0.0000436700000000, -0.0003338700000000,  0.0000808800000000 ]  - [   0.0008557700000000, -0.0008037400000000, -0.0017025000000000 ]  - [  -0.0006120300000000,  0.0004197900000000, -0.0000474600000000 ]  - [   0.0000868200000000,  0.0001576100000000, -0.0000568400000000 ]  - [  -0.0001705000000000, -0.0000739900000000,  0.0000016900000000 ]  - [   0.0002761000000000,  0.0010846800000000, -0.0005328000000000 ]  - [  -0.0004270600000000, -0.0003108400000000,  0.0001233400000000 ]  - [   0.0000304200000000, -0.0019828000000000, -0.0001043900000000 ]  - [  -0.0006930900000000,  0.0003349900000000,  0.0000916700000000 ]  - [  -0.0141121200000000,  0.0003128700000000,  0.0069655600000000 ]  - [  -0.0057423100000000,  0.0012287200000000, -0.0015128500000000 ]  - [   0.0001370000000000,  0.0000837000000000,  0.0000447600000000 ]  - [  -0.0001875500000000, -0.0000251200000000, -0.0000057800000000 ]  - [  -0.0004363000000000,  0.0006405300000000, -0.0002532600000000 ]  - [  -0.0001051200000000, -0.0003942900000000, -0.0000183900000000 ]  - [  -0.0001090100000000, -0.0003078700000000, -0.0000150300000000 ]  - [  -0.0004335400000000,  0.0005730900000000, -0.0003070000000000 ]  - [  -0.0008861300000000, -0.0003841400000000,  0.0002418800000000 ]  - [  -0.0012855100000000,  0.0034713000000000, -0.0036829200000000 ]  - [  -0.0003532500000000,  0.0002140400000000, -0.0000675600000000 ]  - [   0.0003313800000000, -0.0003093000000000, -0.0001301800000000 ]  - [   0.0028684500000000, -0.0007449600000000,  0.0011819100000000 ]  - [  -0.0008661800000000, -0.0000628600000000,  0.0000393600000000 ]  - [   0.0005663600000000,  0.0001107300000000,  0.0000242200000000 ]  - [  -0.0003985400000000, -0.0000250700000000,  0.0000566600000000 ]  - [  -0.0014829200000000,  0.0007915300000000, -0.0001998200000000 ]  - [  -0.0013014100000000, -0.0005735600000000,  0.0018122100000000 ]  - [  -0.0001332400000000, -0.0000547600000000, -0.0000319400000000 ]  - [   0.0001283500000000,  0.0001433200000000,  0.0000924600000000 ]  - [   0.0015141700000000,  0.0004261700000000,  0.0013138600000000 ]  - [  -0.0008725900000000, -0.0001961600000000, -0.0001811800000000 ]  - [   0.0003976100000000, -0.0000142800000000,  0.0001111100000000 ]  - [  -0.0002909900000000,  0.0000601600000000, -0.0000198100000000 ]  - [  -0.0009809100000000,  0.0003100200000000,  0.0001091300000000 ]  - [  -0.0003505500000000, -0.0073276600000000, -0.0003685200000000 ]  - [  -0.0004178600000000, -0.0000534000000000,  0.0000606300000000 ]  - [   0.0002394600000000,  0.0006216300000000, -0.0002403900000000 ]  - [  -0.0011136400000000,  0.0000091000000000,  0.0004176900000000 ]  - [   0.0002859300000000, -0.0004104600000000, -0.0026765600000000 ]  - [  -0.0002209600000000, -0.0000594700000000,  0.0000498700000000 ]  - [   0.0001473600000000,  0.0001945200000000, -0.0001786000000000 ]  - [  -0.0005852900000000,  0.0000865600000000, -0.0000779500000000 ]  - [   0.0008406200000000, -0.0001765200000000,  0.0000841400000000 ]  - [  -0.0005851900000000, -0.0001415100000000, -0.0001085900000000 ]  - [   0.0008412100000000,  0.0003007400000000,  0.0001932500000000 ]  - [   0.0000106100000000, -0.0004678600000000, -0.0000641100000000 ]  - [   0.0002023200000000,  0.0004475200000000,  0.0000603100000000 ]  - [   0.0000621100000000,  0.0017190400000000, -0.0002606200000000 ]  - [   0.0007583200000000, -0.0008906800000000,  0.0000502000000000 ]  - [   0.0001300300000000, -0.0006732200000000, -0.0005876300000000 ]  - [   0.0007813000000000,  0.0004652600000000,  0.0000974100000000 ]  - [  -0.0000399700000000,  0.0000741900000000,  0.0000502500000000 ]  - [   0.0001413100000000, -0.0001957500000000, -0.0000372600000000 ]  - [  -0.0038635400000000, -0.0009374500000000,  0.0014998800000000 ]  - [   0.0009521400000000, -0.0000013900000000, -0.0000685800000000 ]  - [  -0.0004608100000000, -0.0001510200000000, -0.0000157600000000 ]  - [   0.0003331700000000,  0.0000349700000000,  0.0000004200000000 ]  - [  -0.0008420300000000,  0.0004114300000000, -0.0000184900000000 ]  - [   0.0004342700000000, -0.0001085300000000,  0.0000017900000000 ]  - [  -0.0037449800000000,  0.0045024600000000,  0.0004106300000000 ]  - [   0.0008390500000000,  0.0000416600000000,  0.0000588900000000 ]- atom:   33  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0005085000000000, -0.0000063200000000, -0.0001396800000000 ]  - [  -0.0007294200000000,  0.0000803600000000, -0.0019504700000000 ]  - [  -0.0002014400000000, -0.0000912200000000, -0.0000409600000000 ]  - [   0.0002587200000000, -0.0015626300000000,  0.0004111600000000 ]  - [   0.0012590100000000, -0.0000761000000000, -0.0000271200000000 ]  - [  -0.0020140100000000,  0.0001988900000000,  0.0009166200000000 ]  - [  -0.0007327800000000, -0.0004493100000000, -0.0000190300000000 ]  - [   0.0007202700000000, -0.0009466800000000, -0.0000653700000000 ]  - [  -0.0016425600000000,  0.0058407600000000,  0.0011248300000000 ]  - [  -0.0001605800000000,  0.0000460100000000, -0.0000613700000000 ]  - [  -0.0005570700000000, -0.0014120800000000, -0.0000010100000000 ]  - [   0.0002304400000000, -0.0003180000000000,  0.0000955600000000 ]  - [   0.0000745000000000, -0.0010897400000000,  0.0001658700000000 ]  - [  -0.0001244900000000, -0.0000995000000000,  0.0000285700000000 ]  - [  -0.0010049000000000, -0.0008379300000000,  0.0001343300000000 ]  - [   0.0003793900000000,  0.0000359000000000, -0.0001046200000000 ]  - [   0.0001308900000000,  0.0053639900000000,  0.0010646000000000 ]  - [   0.0004119400000000,  0.0010157200000000,  0.0001980200000000 ]  - [   0.0000022300000000, -0.0012838900000000, -0.0001042000000000 ]  - [  -0.0000930800000000, -0.0005473100000000, -0.0000288000000000 ]  - [   0.0014086200000000,  0.0060223600000000, -0.0055338400000000 ]  - [  -0.0000543900000000,  0.0004672400000000, -0.0002663800000000 ]  - [   0.0000598700000000, -0.0014855500000000,  0.0000769800000000 ]  - [   0.0000476200000000, -0.0003819600000000,  0.0000688000000000 ]  - [  -0.0004142800000000,  0.0004296200000000, -0.0000612100000000 ]  - [   0.0016888100000000,  0.0014539800000000,  0.0003509900000000 ]  - [   0.0002087600000000, -0.0005096500000000, -0.0000176200000000 ]  - [  -0.0003191200000000, -0.0008457600000000, -0.0000251000000000 ]  - [   0.0000303500000000,  0.0006912900000000,  0.0001700000000000 ]  - [   0.0035572200000000,  0.0064404100000000,  0.0007975000000000 ]  - [  -0.0000223600000000, -0.0005343400000000, -0.0000391800000000 ]  - [   0.0001940500000000, -0.0012635500000000,  0.0000683300000000 ]  - [  -0.0021935800000000, -0.0566095000000000,  0.0020742500000000 ]  - [   0.0001535100000000, -0.0001882000000000, -0.0001585700000000 ]  - [   0.0000512700000000,  0.0008589700000000, -0.0000213500000000 ]  - [  -0.0000725900000000,  0.0002544000000000, -0.0000312800000000 ]  - [  -0.0029917700000000,  0.0012924800000000, -0.0026056200000000 ]  - [   0.0002717900000000, -0.0003261700000000, -0.0000038700000000 ]  - [   0.0001437000000000,  0.0008865200000000,  0.0000024400000000 ]  - [  -0.0001843100000000,  0.0003526400000000, -0.0000725400000000 ]  - [  -0.0018116900000000, -0.0006832100000000,  0.0004201700000000 ]  - [   0.0002003100000000, -0.0006818900000000,  0.0001378000000000 ]  - [   0.0003166500000000,  0.0003227300000000, -0.0001430900000000 ]  - [  -0.0003627200000000,  0.0003221500000000, -0.0000245600000000 ]  - [   0.0004020400000000,  0.0014778300000000,  0.0008301500000000 ]  - [   0.0000039100000000,  0.0001315200000000, -0.0000004600000000 ]  - [   0.0007952500000000,  0.0012997500000000, -0.0015664600000000 ]  - [  -0.0001372800000000, -0.0001301600000000, -0.0000209300000000 ]  - [   0.0004023900000000, -0.0002776800000000, -0.0001070800000000 ]  - [  -0.0020131600000000, -0.0000409100000000,  0.0003363800000000 ]  - [  -0.0001475200000000,  0.0004275800000000,  0.0000114300000000 ]  - [   0.0005431700000000,  0.0006945200000000, -0.0000115900000000 ]  - [   0.0008031800000000, -0.0005445400000000, -0.0001174200000000 ]  - [  -0.0004152800000000, -0.0004592600000000, -0.0000380700000000 ]  - [  -0.0001555700000000,  0.0005209700000000,  0.0000241000000000 ]  - [   0.0000743100000000,  0.0002671300000000,  0.0000027900000000 ]  - [  -0.0004019500000000,  0.0014083000000000, -0.0009239600000000 ]  - [   0.0001484100000000,  0.0001728200000000, -0.0000102900000000 ]  - [   0.0020161500000000,  0.0009170700000000,  0.0004488200000000 ]  - [  -0.0005452700000000,  0.0000417300000000,  0.0000820600000000 ]  - [   0.0002825100000000, -0.0027941200000000, -0.0001117700000000 ]  - [   0.0012339600000000, -0.0008537400000000,  0.0004410700000000 ]  - [   0.0000858300000000,  0.0005337800000000,  0.0000425700000000 ]  - [  -0.0000241000000000,  0.0003496100000000,  0.0000440900000000 ]  - [  -0.0005733600000000,  0.0003958200000000, -0.0002395100000000 ]  - [   0.0003060800000000,  0.0000738700000000, -0.0000520100000000 ]  - [   0.0003921500000000,  0.0000716900000000,  0.0000645500000000 ]  - [  -0.0006421100000000,  0.0003944800000000, -0.0002856700000000 ]  - [   0.0001432900000000, -0.0002929200000000,  0.0000387300000000 ]  - [  -0.0029996600000000,  0.0016125500000000, -0.0028445600000000 ]  - [  -0.0001836000000000,  0.0003070000000000, -0.0000581200000000 ]  - [   0.0002694600000000,  0.0008692300000000,  0.0002328900000000 ]  - [  -0.0007351500000000,  0.0009158700000000,  0.0031960000000000 ]  - [  -0.0000646700000000, -0.0002522300000000,  0.0000495200000000 ]  - [   0.0001087100000000,  0.0006931200000000, -0.0001325000000000 ]  - [  -0.0000259100000000,  0.0001952000000000, -0.0000151900000000 ]  - [   0.0004068700000000, -0.0009794400000000,  0.0000208400000000 ]  - [   0.0008015500000000, -0.0011128100000000, -0.0004111200000000 ]  - [   0.0000040400000000,  0.0004334400000000,  0.0000313300000000 ]  - [  -0.0001385900000000,  0.0006985100000000,  0.0000840300000000 ]  - [  -0.0001881000000000, -0.0002706400000000,  0.0016676600000000 ]  - [   0.0000075600000000, -0.0001440800000000,  0.0000537100000000 ]  - [   0.0001696900000000,  0.0011144500000000,  0.0000007200000000 ]  - [  -0.0000457500000000,  0.0002207000000000,  0.0000288200000000 ]  - [  -0.0003083200000000, -0.0001003400000000, -0.0000811700000000 ]  - [   0.0072581200000000,  0.0107656200000000,  0.0006337500000000 ]  - [   0.0000559500000000,  0.0001387100000000, -0.0000278900000000 ]  - [  -0.0006274900000000,  0.0024478200000000, -0.0004813800000000 ]  - [  -0.0001690500000000, -0.0003974800000000,  0.0001362000000000 ]  - [   0.0001884900000000, -0.0015168400000000,  0.0004037900000000 ]  - [   0.0000458700000000,  0.0002891000000000, -0.0000300100000000 ]  - [  -0.0000067200000000,  0.0008693500000000, -0.0000904700000000 ]  - [  -0.0001397900000000,  0.0000381500000000,  0.0000085700000000 ]  - [   0.0003026700000000,  0.0006283000000000,  0.0001489300000000 ]  - [   0.0000891200000000,  0.0000370100000000,  0.0000370000000000 ]  - [  -0.0001782200000000,  0.0006254000000000,  0.0007381200000000 ]  - [   0.0003509500000000, -0.0005567200000000, -0.0000681500000000 ]  - [  -0.0002446100000000, -0.0002501900000000, -0.0000191100000000 ]  - [  -0.0008061600000000,  0.0003920200000000,  0.0001098000000000 ]  - [   0.0009860300000000,  0.0001485300000000, -0.0000291600000000 ]  - [   0.0005807100000000,  0.0009265500000000,  0.0002144900000000 ]  - [  -0.0000821700000000,  0.0002995800000000, -0.0000825000000000 ]  - [  -0.0001992200000000, -0.0004323200000000, -0.0000219800000000 ]  - [   0.0001016700000000, -0.0004190400000000,  0.0000150200000000 ]  - [   0.0002619700000000,  0.0042531700000000, -0.0021813200000000 ]  - [  -0.0000338400000000,  0.0002473300000000,  0.0000214400000000 ]  - [  -0.0000173000000000, -0.0007889500000000, -0.0000885200000000 ]  - [   0.0000407700000000, -0.0002275000000000, -0.0000173200000000 ]  - [   0.0000926500000000, -0.0013973800000000,  0.0002385500000000 ]  - [   0.0000582800000000, -0.0001718100000000, -0.0000155400000000 ]  - [  -0.0042300100000000,  0.0157589900000000,  0.0029395300000000 ]  - [   0.0000449100000000,  0.0001610100000000,  0.0000438000000000 ]- atom:   33  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0005186700000000,  0.0000070300000000,  0.0001422900000000 ]  - [   0.0007254000000000, -0.0000976500000000,  0.0019570200000000 ]  - [   0.0001942700000000,  0.0000946400000000,  0.0000408200000000 ]  - [  -0.0002600500000000,  0.0015668200000000, -0.0004066600000000 ]  - [  -0.0012566300000000,  0.0000762400000000,  0.0000241900000000 ]  - [   0.0020271100000000, -0.0002146400000000, -0.0009215800000000 ]  - [   0.0007340900000000,  0.0004501900000000,  0.0000183900000000 ]  - [  -0.0007072700000000,  0.0009489700000000,  0.0000632300000000 ]  - [   0.0019407100000000, -0.0063394800000000, -0.0012334900000000 ]  - [   0.0001552000000000, -0.0000556400000000,  0.0000630000000000 ]  - [   0.0005505700000000,  0.0014023400000000,  0.0000034500000000 ]  - [  -0.0002297200000000,  0.0003145800000000, -0.0000952000000000 ]  - [  -0.0000713800000000,  0.0010898800000000, -0.0001648300000000 ]  - [   0.0001237400000000,  0.0001014000000000, -0.0000279400000000 ]  - [   0.0010020700000000,  0.0008475300000000, -0.0001357300000000 ]  - [  -0.0003801800000000, -0.0000269100000000,  0.0001052700000000 ]  - [  -0.0001171400000000, -0.0053551300000000, -0.0010634200000000 ]  - [  -0.0004218400000000, -0.0010096200000000, -0.0001964300000000 ]  - [  -0.0000105400000000,  0.0012848500000000,  0.0001032500000000 ]  - [   0.0000890300000000,  0.0005459900000000,  0.0000287000000000 ]  - [  -0.0013899800000000, -0.0060609200000000,  0.0054999500000000 ]  - [   0.0000534700000000, -0.0004654600000000,  0.0002634800000000 ]  - [  -0.0000555100000000,  0.0014856800000000, -0.0000758600000000 ]  - [  -0.0000419800000000,  0.0003818100000000, -0.0000687000000000 ]  - [   0.0004114800000000, -0.0004351400000000,  0.0000595900000000 ]  - [  -0.0016863500000000, -0.0014443700000000, -0.0003497600000000 ]  - [  -0.0002097600000000,  0.0005027400000000,  0.0000173200000000 ]  - [   0.0003206300000000,  0.0008371700000000,  0.0000267200000000 ]  - [  -0.0000300700000000, -0.0006882300000000, -0.0001678100000000 ]  - [  -0.0035648900000000, -0.0063854500000000, -0.0007923900000000 ]  - [   0.0000209500000000,  0.0005407300000000,  0.0000398800000000 ]  - [  -0.0001893100000000,  0.0012668500000000, -0.0000686200000000 ]  - [   0.0022137200000000,  0.0564997200000000, -0.0022616600000000 ]  - [  -0.0001750700000000,  0.0002091900000000,  0.0001360700000000 ]  - [  -0.0000767100000000, -0.0008344200000000,  0.0000026900000000 ]  - [   0.0000475300000000, -0.0002318900000000,  0.0000122500000000 ]  - [   0.0029741400000000, -0.0012646200000000,  0.0025999300000000 ]  - [  -0.0002913700000000,  0.0003560900000000, -0.0000152200000000 ]  - [  -0.0001647800000000, -0.0008610800000000, -0.0000201400000000 ]  - [   0.0001614000000000, -0.0003280900000000,  0.0000537800000000 ]  - [   0.0018039900000000,  0.0006709500000000, -0.0004031500000000 ]  - [  -0.0002199600000000,  0.0006721800000000, -0.0001190600000000 ]  - [  -0.0003400700000000, -0.0003455400000000,  0.0001606500000000 ]  - [   0.0003344900000000, -0.0003460500000000,  0.0000428400000000 ]  - [  -0.0003880700000000, -0.0015080500000000, -0.0008538100000000 ]  - [   0.0000190800000000, -0.0001551100000000, -0.0000181900000000 ]  - [  -0.0007691400000000, -0.0013187700000000,  0.0015288500000000 ]  - [   0.0001602200000000,  0.0001020100000000,  0.0000016400000000 ]  - [  -0.0003801300000000,  0.0002987500000000,  0.0001249500000000 ]  - [   0.0020271100000000,  0.0000552500000000, -0.0003199800000000 ]  - [   0.0001713000000000, -0.0004020400000000,  0.0000081600000000 ]  - [  -0.0005248100000000, -0.0006674700000000,  0.0000330700000000 ]  - [  -0.0007825900000000,  0.0005195100000000,  0.0000997000000000 ]  - [   0.0004423000000000,  0.0004329900000000,  0.0000188100000000 ]  - [   0.0001814500000000, -0.0005427100000000, -0.0000426500000000 ]  - [  -0.0000499300000000, -0.0002878200000000, -0.0000214900000000 ]  - [   0.0003806700000000, -0.0014387400000000,  0.0009509400000000 ]  - [  -0.0001702600000000, -0.0001952100000000,  0.0000289400000000 ]  - [  -0.0020241500000000, -0.0009395300000000, -0.0004235100000000 ]  - [   0.0005228500000000, -0.0000699100000000, -0.0000636200000000 ]  - [  -0.0003178900000000,  0.0028161300000000,  0.0001489200000000 ]  - [  -0.0011848600000000,  0.0008665300000000, -0.0004140600000000 ]  - [  -0.0000593600000000, -0.0005112400000000, -0.0000236800000000 ]  - [   0.0000478500000000, -0.0003269200000000, -0.0000253100000000 ]  - [   0.0005483900000000, -0.0003730400000000,  0.0002200900000000 ]  - [  -0.0003321300000000, -0.0000481600000000,  0.0000330500000000 ]  - [  -0.0004156300000000, -0.0000503500000000, -0.0000829100000000 ]  - [   0.0006146600000000, -0.0003743100000000,  0.0002673100000000 ]  - [  -0.0001651700000000,  0.0003157900000000, -0.0000571700000000 ]  - [   0.0029663800000000, -0.0015971000000000,  0.0028171300000000 ]  - [   0.0001620100000000, -0.0002811700000000,  0.0000392800000000 ]  - [  -0.0002937400000000, -0.0008442300000000, -0.0002554200000000 ]  - [   0.0007063200000000, -0.0009502200000000, -0.0031543300000000 ]  - [   0.0000404400000000,  0.0002293000000000, -0.0000303500000000 ]  - [  -0.0001349000000000, -0.0007138100000000,  0.0001519900000000 ]  - [   0.0000010600000000, -0.0002166800000000,  0.0000339200000000 ]  - [  -0.0003830700000000,  0.0009547800000000, -0.0000395600000000 ]  - [  -0.0007627100000000,  0.0010913200000000,  0.0003806400000000 ]  - [   0.0000192900000000, -0.0004585500000000, -0.0000502900000000 ]  - [   0.0001590200000000, -0.0007234500000000, -0.0001018400000000 ]  - [   0.0002047200000000,  0.0003032000000000, -0.0016587100000000 ]  - [   0.0000171500000000,  0.0001718900000000, -0.0000341400000000 ]  - [  -0.0001470800000000, -0.0010880700000000,  0.0000179200000000 ]  - [   0.0000677300000000, -0.0001960900000000, -0.0000098400000000 ]  - [   0.0003374800000000,  0.0000793100000000,  0.0000622800000000 ]  - [  -0.0073439300000000, -0.0109450800000000, -0.0006669600000000 ]  - [  -0.0000298600000000, -0.0001616400000000,  0.0000084900000000 ]  - [   0.0006444300000000, -0.0024494300000000,  0.0004558400000000 ]  - [   0.0001478000000000,  0.0003744500000000, -0.0001173000000000 ]  - [  -0.0002043100000000,  0.0014943700000000, -0.0003689200000000 ]  - [  -0.0000674300000000, -0.0003142500000000,  0.0000487200000000 ]  - [  -0.0000162500000000, -0.0008950600000000,  0.0001082200000000 ]  - [   0.0001665400000000, -0.0000144300000000,  0.0000106800000000 ]  - [  -0.0002777100000000, -0.0005998900000000, -0.0001327700000000 ]  - [  -0.0000630200000000, -0.0000156000000000, -0.0000179100000000 ]  - [   0.0002008800000000, -0.0006028200000000, -0.0007093300000000 ]  - [  -0.0003540000000000,  0.0005594700000000,  0.0000698000000000 ]  - [   0.0002469000000000,  0.0002472000000000,  0.0000193400000000 ]  - [   0.0008027700000000, -0.0003835700000000, -0.0001083800000000 ]  - [  -0.0009850000000000, -0.0001414200000000,  0.0000287500000000 ]  - [  -0.0005801800000000, -0.0009294400000000, -0.0002161800000000 ]  - [   0.0000770800000000, -0.0003028200000000,  0.0000828400000000 ]  - [   0.0001974000000000,  0.0004328500000000,  0.0000218300000000 ]  - [  -0.0001003100000000,  0.0004189900000000, -0.0000152200000000 ]  - [  -0.0002784200000000, -0.0043082500000000,  0.0022995900000000 ]  - [   0.0000318600000000, -0.0002478900000000, -0.0000212000000000 ]  - [   0.0000173700000000,  0.0007872100000000,  0.0000876400000000 ]  - [  -0.0000412900000000,  0.0002277600000000,  0.0000170300000000 ]  - [  -0.0000922200000000,  0.0013944400000000, -0.0002402100000000 ]  - [  -0.0000594800000000,  0.0001708300000000,  0.0000153600000000 ]  - [   0.0040192200000000, -0.0149592000000000, -0.0027805600000000 ]  - [  -0.0000453900000000, -0.0001580400000000, -0.0000430400000000 ]- atom:   33  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0001109600000000, -0.0001416500000000, -0.0000692400000000 ]  - [  -0.0001916000000000, -0.0007525300000000,  0.0003721800000000 ]  - [  -0.0000668200000000,  0.0000645400000000,  0.0000004400000000 ]  - [  -0.0000090000000000,  0.0011267200000000, -0.0001484700000000 ]  - [  -0.0006989100000000,  0.0004964400000000,  0.0006106200000000 ]  - [   0.0003190800000000,  0.0003473100000000,  0.0001700200000000 ]  - [  -0.0002145500000000, -0.0002833900000000, -0.0000933000000000 ]  - [   0.0000706000000000,  0.0000035900000000, -0.0001575000000000 ]  - [  -0.0011468400000000,  0.0014433100000000,  0.0055697300000000 ]  - [  -0.0002099400000000, -0.0001826500000000,  0.0002216100000000 ]  - [   0.0001651800000000,  0.0001605400000000,  0.0005571400000000 ]  - [  -0.0001198000000000,  0.0000386300000000,  0.0000405800000000 ]  - [   0.0003351200000000,  0.0003611500000000, -0.0007441900000000 ]  - [  -0.0000877100000000,  0.0000055200000000, -0.0000703700000000 ]  - [  -0.0001454900000000, -0.0009157400000000, -0.0006884200000000 ]  - [  -0.0001934100000000,  0.0000144100000000, -0.0000870000000000 ]  - [  -0.0004761100000000, -0.0003015800000000,  0.0032863100000000 ]  - [   0.0003193500000000, -0.0001681300000000,  0.0002272300000000 ]  - [   0.0000198700000000, -0.0000075200000000,  0.0000433400000000 ]  - [  -0.0000062700000000,  0.0000490100000000,  0.0000050100000000 ]  - [  -0.0049153100000000, -0.0040145400000000,  0.0168603700000000 ]  - [  -0.0003285300000000, -0.0000132100000000, -0.0001807600000000 ]  - [   0.0000422200000000,  0.0001315400000000,  0.0000213900000000 ]  - [  -0.0000510900000000,  0.0000282200000000, -0.0000053100000000 ]  - [   0.0000815500000000, -0.0001431800000000, -0.0003138300000000 ]  - [   0.0005443600000000, -0.0002616800000000, -0.0013878500000000 ]  - [  -0.0000489100000000,  0.0001225000000000,  0.0000168100000000 ]  - [   0.0001159300000000,  0.0001356300000000, -0.0000733800000000 ]  - [   0.0004010900000000,  0.0001760400000000,  0.0007553600000000 ]  - [   0.0052308500000000,  0.0013219400000000,  0.0044451400000000 ]  - [  -0.0000144400000000,  0.0000507200000000,  0.0000319800000000 ]  - [   0.0000764800000000,  0.0000215500000000,  0.0000570800000000 ]  - [   0.0029811500000000,  0.0020703800000000, -0.0587203200000000 ]  - [  -0.0001178900000000, -0.0001369400000000, -0.0003884300000000 ]  - [  -0.0000208200000000, -0.0000006200000000, -0.0000570600000000 ]  - [   0.0000348000000000, -0.0000107100000000, -0.0000077400000000 ]  - [   0.0028262000000000, -0.0036518500000000,  0.0021197600000000 ]  - [  -0.0002536700000000, -0.0001078000000000, -0.0001090500000000 ]  - [  -0.0000586900000000,  0.0002646800000000, -0.0000663200000000 ]  - [   0.0000378100000000, -0.0000455300000000,  0.0000288200000000 ]  - [  -0.0001461700000000,  0.0001174600000000, -0.0001839800000000 ]  - [   0.0001273800000000,  0.0004030600000000, -0.0001831400000000 ]  - [  -0.0000206000000000, -0.0000443600000000, -0.0000981400000000 ]  - [   0.0000606400000000, -0.0001627200000000, -0.0000978600000000 ]  - [   0.0000412100000000,  0.0001788600000000, -0.0000388000000000 ]  - [   0.0000519700000000,  0.0000102800000000, -0.0000046700000000 ]  - [  -0.0003849000000000, -0.0018091200000000,  0.0006346600000000 ]  - [   0.0001039200000000, -0.0001143900000000,  0.0000241200000000 ]  - [   0.0009512200000000,  0.0005565900000000, -0.0003952100000000 ]  - [  -0.0004207100000000,  0.0001196700000000, -0.0000782900000000 ]  - [   0.0000305200000000, -0.0001007000000000, -0.0000438300000000 ]  - [  -0.0000612300000000, -0.0000689900000000, -0.0000010500000000 ]  - [  -0.0016806300000000,  0.0000994300000000,  0.0018549600000000 ]  - [  -0.0000259200000000,  0.0000173200000000,  0.0002124500000000 ]  - [  -0.0000348400000000, -0.0000443500000000,  0.0000043000000000 ]  - [   0.0000238700000000, -0.0000229400000000,  0.0000062700000000 ]  - [  -0.0001277900000000,  0.0001949100000000, -0.0003952300000000 ]  - [  -0.0000088500000000, -0.0000082100000000, -0.0000441200000000 ]  - [   0.0003118200000000,  0.0011776100000000, -0.0000794600000000 ]  - [  -0.0000315800000000,  0.0000576200000000, -0.0000003800000000 ]  - [  -0.0069943400000000,  0.0001411700000000, -0.0001893600000000 ]  - [   0.0015342000000000, -0.0004200300000000,  0.0008532500000000 ]  - [  -0.0000227400000000, -0.0000218000000000, -0.0000232700000000 ]  - [   0.0000281200000000, -0.0000235000000000, -0.0000033400000000 ]  - [   0.0002852500000000, -0.0002665000000000,  0.0003164700000000 ]  - [  -0.0000078500000000,  0.0000846300000000,  0.0001210300000000 ]  - [  -0.0000026100000000, -0.0000304400000000,  0.0001214000000000 ]  - [   0.0002299100000000, -0.0002181700000000,  0.0003153800000000 ]  - [  -0.0000215800000000, -0.0001031200000000, -0.0000646500000000 ]  - [   0.0025795900000000, -0.0027710200000000,  0.0021270700000000 ]  - [   0.0000522900000000, -0.0000344600000000,  0.0000291800000000 ]  - [  -0.0000165500000000,  0.0000541300000000, -0.0001069600000000 ]  - [   0.0011627800000000,  0.0032033200000000,  0.0148748000000000 ]  - [   0.0000190700000000,  0.0000286700000000,  0.0001217300000000 ]  - [   0.0000018500000000, -0.0001538300000000,  0.0000618600000000 ]  - [   0.0000346900000000, -0.0000353100000000,  0.0000117600000000 ]  - [   0.0008528800000000, -0.0004729800000000, -0.0000433300000000 ]  - [  -0.0015382900000000,  0.0000075200000000,  0.0006228500000000 ]  - [   0.0000197600000000, -0.0000111000000000, -0.0000050700000000 ]  - [  -0.0000008000000000, -0.0000794500000000,  0.0000238400000000 ]  - [  -0.0003703100000000,  0.0026684700000000,  0.0020000200000000 ]  - [   0.0001101300000000,  0.0001999300000000,  0.0000441800000000 ]  - [  -0.0001164100000000, -0.0003964500000000,  0.0001438300000000 ]  - [   0.0000504500000000, -0.0000276700000000,  0.0000089000000000 ]  - [   0.0001320300000000,  0.0000608700000000, -0.0001810200000000 ]  - [  -0.0003310700000000, -0.0006249500000000, -0.0020154800000000 ]  - [   0.0000825900000000,  0.0000073400000000, -0.0000701300000000 ]  - [  -0.0002185100000000,  0.0004543800000000, -0.0003862600000000 ]  - [  -0.0000192500000000,  0.0000886200000000,  0.0001438300000000 ]  - [   0.0016360600000000,  0.0012770100000000,  0.0019984100000000 ]  - [   0.0000085900000000, -0.0000416200000000,  0.0000086900000000 ]  - [   0.0000326500000000, -0.0002017400000000,  0.0000442000000000 ]  - [   0.0001307900000000, -0.0000163600000000,  0.0000752900000000 ]  - [  -0.0001751800000000, -0.0007181700000000,  0.0001289100000000 ]  - [   0.0001002100000000,  0.0000124900000000,  0.0000750400000000 ]  - [  -0.0000628600000000, -0.0001298700000000,  0.0001269600000000 ]  - [   0.0000682900000000, -0.0000168500000000, -0.0000376600000000 ]  - [  -0.0000022600000000, -0.0000605200000000, -0.0000025100000000 ]  - [   0.0003221900000000,  0.0004714300000000,  0.0002430200000000 ]  - [  -0.0004846900000000,  0.0003132500000000,  0.0002241900000000 ]  - [   0.0002415000000000, -0.0003718800000000, -0.0009102700000000 ]  - [  -0.0003298500000000, -0.0001908700000000, -0.0004113500000000 ]  - [   0.0000751700000000,  0.0000198700000000, -0.0000402200000000 ]  - [  -0.0000434000000000,  0.0001003200000000, -0.0000000800000000 ]  - [  -0.0008961400000000, -0.0026177500000000,  0.0041987500000000 ]  - [  -0.0001737500000000, -0.0000451800000000, -0.0000170000000000 ]  - [   0.0000458900000000,  0.0000355200000000, -0.0000924900000000 ]  - [  -0.0000480800000000,  0.0000158200000000, -0.0000055700000000 ]  - [  -0.0000371500000000,  0.0001451200000000,  0.0000181400000000 ]  - [  -0.0000550800000000,  0.0000047800000000,  0.0000124300000000 ]  - [  -0.0005458700000000,  0.0028188700000000,  0.0023327700000000 ]  - [  -0.0001965000000000,  0.0000359200000000,  0.0000129200000000 ]- atom:   33  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0001052300000000,  0.0001421500000000,  0.0000689400000000 ]  - [   0.0001923900000000,  0.0007616000000000, -0.0003979100000000 ]  - [   0.0000605000000000, -0.0000638200000000, -0.0000012500000000 ]  - [   0.0000065000000000, -0.0011324800000000,  0.0001454400000000 ]  - [   0.0007027300000000, -0.0004947000000000, -0.0006078600000000 ]  - [  -0.0003210400000000, -0.0003486500000000, -0.0001615900000000 ]  - [   0.0002225300000000,  0.0002825000000000,  0.0000937800000000 ]  - [  -0.0000659100000000,  0.0000014300000000,  0.0001603300000000 ]  - [   0.0011595600000000, -0.0014739200000000, -0.0055905400000000 ]  - [   0.0002061900000000,  0.0001759300000000, -0.0002215300000000 ]  - [  -0.0001649500000000, -0.0001680700000000, -0.0005606500000000 ]  - [   0.0001189300000000, -0.0000422000000000, -0.0000407400000000 ]  - [  -0.0003356600000000, -0.0003465200000000,  0.0007465300000000 ]  - [   0.0000875200000000, -0.0000016800000000,  0.0000718700000000 ]  - [   0.0001392400000000,  0.0009021300000000,  0.0007003200000000 ]  - [   0.0001926800000000, -0.0000096700000000,  0.0000894300000000 ]  - [   0.0006355500000000,  0.0003422100000000, -0.0031498100000000 ]  - [  -0.0003259100000000,  0.0001673100000000, -0.0002211400000000 ]  - [  -0.0000248800000000,  0.0000066800000000, -0.0000431700000000 ]  - [   0.0000004900000000, -0.0000497700000000, -0.0000046100000000 ]  - [   0.0051307300000000,  0.0043195200000000, -0.0180119500000000 ]  - [   0.0003301300000000,  0.0000141800000000,  0.0001766400000000 ]  - [  -0.0000351100000000, -0.0001331400000000, -0.0000230100000000 ]  - [   0.0000553900000000, -0.0000280200000000,  0.0000055200000000 ]  - [  -0.0000927500000000,  0.0001389100000000,  0.0003131800000000 ]  - [  -0.0005240300000000,  0.0002513500000000,  0.0014030200000000 ]  - [   0.0000482500000000, -0.0001273200000000, -0.0000163500000000 ]  - [  -0.0001143400000000, -0.0001385800000000,  0.0000731100000000 ]  - [  -0.0003967300000000, -0.0001676800000000, -0.0007579600000000 ]  - [  -0.0052696400000000, -0.0013110800000000, -0.0044235500000000 ]  - [   0.0000139200000000, -0.0000458000000000, -0.0000312100000000 ]  - [  -0.0000759600000000, -0.0000167500000000, -0.0000577300000000 ]  - [  -0.0033241400000000, -0.0022763300000000,  0.0593065200000000 ]  - [   0.0001003500000000,  0.0001578300000000,  0.0003709000000000 ]  - [  -0.0000061100000000,  0.0000237800000000,  0.0000406600000000 ]  - [  -0.0000592000000000,  0.0000328700000000, -0.0000095500000000 ]  - [  -0.0028354000000000,  0.0036662900000000, -0.0021420900000000 ]  - [   0.0002345000000000,  0.0001335700000000,  0.0000910900000000 ]  - [   0.0000371800000000, -0.0002398900000000,  0.0000473200000000 ]  - [  -0.0000597100000000,  0.0000705400000000, -0.0000463400000000 ]  - [   0.0001156300000000, -0.0001395100000000,  0.0002025800000000 ]  - [  -0.0001502900000000, -0.0004204000000000,  0.0002034800000000 ]  - [  -0.0000040100000000,  0.0000229300000000,  0.0001159900000000 ]  - [  -0.0000861300000000,  0.0001408900000000,  0.0001162600000000 ]  - [  -0.0000189800000000, -0.0002035800000000,  0.0000294700000000 ]  - [  -0.0000295000000000, -0.0000348700000000, -0.0000121700000000 ]  - [   0.0004070400000000,  0.0018063500000000, -0.0006380700000000 ]  - [  -0.0000817900000000,  0.0000888300000000, -0.0000416300000000 ]  - [  -0.0009236000000000, -0.0005266000000000,  0.0004099600000000 ]  - [   0.0004516500000000, -0.0001040100000000,  0.0000897400000000 ]  - [  -0.0000086200000000,  0.0001254400000000,  0.0000614300000000 ]  - [   0.0000844500000000,  0.0000953700000000,  0.0000170900000000 ]  - [   0.0017312800000000, -0.0001178900000000, -0.0018898800000000 ]  - [   0.0000492400000000, -0.0000397700000000, -0.0002301700000000 ]  - [   0.0000598600000000,  0.0000221700000000, -0.0000212100000000 ]  - [   0.0000010800000000,  0.0000011400000000, -0.0000234800000000 ]  - [   0.0001043000000000, -0.0002176100000000,  0.0004098400000000 ]  - [  -0.0000122100000000, -0.0000158900000000,  0.0000610700000000 ]  - [  -0.0003445100000000, -0.0012094300000000,  0.0000885700000000 ]  - [   0.0000130500000000, -0.0000844700000000,  0.0000177000000000 ]  - [   0.0070363800000000, -0.0001195300000000,  0.0002445300000000 ]  - [  -0.0014942500000000,  0.0004349700000000, -0.0008379900000000 ]  - [   0.0000477900000000,  0.0000444500000000,  0.0000410000000000 ]  - [  -0.0000027300000000,  0.0000459200000000,  0.0000210700000000 ]  - [  -0.0003089600000000,  0.0002865600000000, -0.0003331600000000 ]  - [  -0.0000183200000000, -0.0000627800000000, -0.0001392500000000 ]  - [  -0.0000201300000000,  0.0000547400000000, -0.0001388700000000 ]  - [  -0.0002563500000000,  0.0002415400000000, -0.0003342500000000 ]  - [   0.0000009500000000,  0.0001267200000000,  0.0000490300000000 ]  - [  -0.0026262100000000,  0.0028150400000000, -0.0021346600000000 ]  - [  -0.0000740600000000,  0.0000595700000000, -0.0000459800000000 ]  - [  -0.0000052900000000, -0.0000274100000000,  0.0000932500000000 ]  - [  -0.0012009200000000, -0.0031474700000000, -0.0148143700000000 ]  - [  -0.0000411200000000, -0.0000512500000000, -0.0001056300000000 ]  - [  -0.0000275600000000,  0.0001305800000000, -0.0000446400000000 ]  - [  -0.0000591600000000,  0.0000136300000000,  0.0000053400000000 ]  - [  -0.0008307800000000,  0.0004451400000000,  0.0000249100000000 ]  - [   0.0015568700000000, -0.0000326800000000, -0.0006499900000000 ]  - [   0.0000023000000000, -0.0000136700000000, -0.0000124500000000 ]  - [   0.0000220100000000,  0.0000544900000000, -0.0000418400000000 ]  - [   0.0004027200000000, -0.0026798700000000, -0.0019876300000000 ]  - [  -0.0000884900000000, -0.0001753800000000, -0.0000255200000000 ]  - [   0.0001371800000000,  0.0004230700000000, -0.0001245900000000 ]  - [  -0.0000280900000000,  0.0000529100000000,  0.0000089300000000 ]  - [  -0.0001057700000000, -0.0000827900000000,  0.0001633900000000 ]  - [   0.0003866400000000,  0.0006755500000000,  0.0020061700000000 ]  - [  -0.0000569000000000, -0.0000292700000000,  0.0000531400000000 ]  - [   0.0002436300000000, -0.0004828600000000,  0.0003742800000000 ]  - [  -0.0000019700000000, -0.0001136800000000, -0.0001246200000000 ]  - [  -0.0016906900000000, -0.0013140100000000, -0.0019893400000000 ]  - [  -0.0000300700000000,  0.0000170600000000,  0.0000087900000000 ]  - [  -0.0000550900000000,  0.0001780900000000, -0.0000254100000000 ]  - [  -0.0001048800000000,  0.0000384600000000, -0.0000575800000000 ]  - [   0.0001940100000000,  0.0007291400000000, -0.0001140400000000 ]  - [  -0.0000741100000000,  0.0000103100000000, -0.0000578000000000 ]  - [   0.0000850100000000,  0.0001519000000000, -0.0001159700000000 ]  - [  -0.0000687900000000,  0.0000167100000000,  0.0000377000000000 ]  - [   0.0000017200000000,  0.0000593200000000,  0.0000018300000000 ]  - [  -0.0003246300000000, -0.0004711300000000, -0.0002471000000000 ]  - [   0.0004885000000000, -0.0003116800000000, -0.0002271700000000 ]  - [  -0.0002503700000000,  0.0003741900000000,  0.0009094600000000 ]  - [   0.0003355900000000,  0.0001921900000000,  0.0004112000000000 ]  - [  -0.0000757000000000, -0.0000207300000000,  0.0000403300000000 ]  - [   0.0000433000000000, -0.0001009200000000, -0.0000000900000000 ]  - [   0.0008172200000000,  0.0024043000000000, -0.0038323900000000 ]  - [   0.0001723000000000,  0.0000455700000000,  0.0000182700000000 ]  - [  -0.0000447600000000, -0.0000355900000000,  0.0000930600000000 ]  - [   0.0000475700000000, -0.0000162500000000,  0.0000055400000000 ]  - [   0.0000396300000000, -0.0001506700000000, -0.0000149700000000 ]  - [   0.0000541100000000, -0.0000051700000000, -0.0000123300000000 ]  - [   0.0005496400000000, -0.0028060900000000, -0.0023595900000000 ]  - [   0.0001941000000000, -0.0000350600000000, -0.0000126500000000 ]- atom:   97  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0047930300000000,  0.0072076700000000, -0.0026915800000000 ]  - [   0.0028815100000000, -0.0012933700000000,  0.0002545700000000 ]  - [  -0.0003012000000000, -0.0007605100000000,  0.0001175100000000 ]  - [   0.0003404600000000,  0.0002846400000000, -0.0000122300000000 ]  - [  -0.0020822100000000,  0.0022361100000000,  0.0023127900000000 ]  - [   0.0011146100000000,  0.0000018500000000,  0.0000075500000000 ]  - [  -0.0005337100000000, -0.0002354000000000, -0.0000877300000000 ]  - [   0.0004791600000000,  0.0000260000000000, -0.0000427900000000 ]  - [  -0.0004660300000000, -0.0065646900000000, -0.0022243000000000 ]  - [   0.0009650800000000,  0.0005249900000000,  0.0003047600000000 ]  - [  -0.0002010400000000,  0.0005676500000000, -0.0000506100000000 ]  - [   0.0005740100000000, -0.0003829300000000,  0.0000236400000000 ]  - [  -0.0003785200000000, -0.0016336200000000,  0.0054964600000000 ]  - [   0.0011717700000000,  0.0002112200000000, -0.0004763500000000 ]  - [  -0.0003756000000000,  0.0002532200000000,  0.0001179100000000 ]  - [   0.0003517200000000, -0.0001838100000000, -0.0000940000000000 ]  - [  -0.0005379900000000, -0.0002358400000000,  0.0000862600000000 ]  - [   0.0004730400000000,  0.0000262000000000,  0.0000426000000000 ]  - [  -0.0020790700000000,  0.0022387100000000, -0.0023188300000000 ]  - [   0.0011094000000000,  0.0000020900000000, -0.0000068700000000 ]  - [  -0.0002940100000000, -0.0007571800000000, -0.0001165400000000 ]  - [   0.0003451700000000,  0.0002859900000000,  0.0000123400000000 ]  - [   0.0047450500000000,  0.0071181700000000,  0.0026547900000000 ]  - [   0.0028957300000000, -0.0012901400000000, -0.0002545000000000 ]  - [  -0.0003773000000000,  0.0002468400000000, -0.0001190300000000 ]  - [   0.0003526500000000, -0.0001898500000000,  0.0000946600000000 ]  - [  -0.0003832200000000, -0.0016459000000000, -0.0055479100000000 ]  - [   0.0011706600000000,  0.0002066300000000,  0.0004746500000000 ]  - [  -0.0002084600000000,  0.0005682000000000,  0.0000504900000000 ]  - [   0.0005734300000000, -0.0003761900000000, -0.0000243300000000 ]  - [  -0.0004807700000000, -0.0065952800000000,  0.0022415700000000 ]  - [   0.0009647100000000,  0.0005308200000000, -0.0003033700000000 ]  - [  -0.0000226900000000,  0.0003626900000000,  0.0000587500000000 ]  - [  -0.0002150000000000, -0.0002353000000000, -0.0000113300000000 ]  - [  -0.0000703700000000, -0.0007907700000000,  0.0003125900000000 ]  - [  -0.0007739400000000,  0.0009993200000000, -0.0004969200000000 ]  - [   0.0009159800000000,  0.0006879400000000,  0.0003632400000000 ]  - [  -0.0004436000000000, -0.0000611100000000, -0.0000296900000000 ]  - [   0.0002894700000000, -0.0004521000000000,  0.0001820900000000 ]  - [  -0.0004304100000000,  0.0002083500000000, -0.0001104100000000 ]  - [   0.0037197500000000,  0.0041121500000000,  0.0005542900000000 ]  - [  -0.0008513000000000, -0.0000563300000000,  0.0002052000000000 ]  - [   0.0008290600000000, -0.0001047600000000,  0.0000478500000000 ]  - [  -0.0004461800000000, -0.0000699600000000,  0.0000638200000000 ]  - [   0.0149629700000000, -0.0043753400000000,  0.0027257400000000 ]  - [  -0.0013869900000000, -0.0004240300000000,  0.0001397800000000 ]  - [   0.0001702000000000, -0.0000558800000000,  0.0000254700000000 ]  - [  -0.0001602100000000,  0.0000962400000000, -0.0000045900000000 ]  - [   0.0002590500000000,  0.0000113800000000,  0.0000553100000000 ]  - [  -0.0002165000000000,  0.0000477900000000, -0.0000065600000000 ]  - [   0.0043227500000000, -0.0009349300000000,  0.0025758700000000 ]  - [  -0.0007765300000000, -0.0001388000000000, -0.0000258500000000 ]  - [   0.0004718600000000, -0.0000283400000000, -0.0000547500000000 ]  - [  -0.0003198800000000,  0.0000298700000000,  0.0000382800000000 ]  - [   0.0038684800000000,  0.0002594300000000,  0.0008444600000000 ]  - [  -0.0009375100000000, -0.0000434600000000,  0.0001630200000000 ]  - [   0.0042390900000000, -0.0009345400000000, -0.0024439900000000 ]  - [  -0.0007995100000000, -0.0001646300000000,  0.0000448300000000 ]  - [   0.0002365700000000, -0.0000153100000000, -0.0000357900000000 ]  - [  -0.0002386900000000,  0.0000223800000000,  0.0000254300000000 ]  - [   0.0008511300000000, -0.0000802000000000, -0.0000288100000000 ]  - [  -0.0004205400000000, -0.0000478900000000, -0.0000450800000000 ]  - [   0.0037700100000000,  0.0041343200000000, -0.0005410000000000 ]  - [  -0.0008248200000000, -0.0000340800000000, -0.0001851500000000 ]  - [   0.0038416700000000,  0.0002808300000000, -0.0008677100000000 ]  - [  -0.0009646600000000, -0.0000221700000000, -0.0001826300000000 ]  - [   0.0004471100000000, -0.0000064200000000,  0.0000358900000000 ]  - [  -0.0003453900000000,  0.0000522900000000, -0.0000573100000000 ]  - [   0.0001492300000000, -0.0000295500000000, -0.0000455000000000 ]  - [  -0.0001826600000000,  0.0001219400000000, -0.0000142700000000 ]  - [   0.0157562200000000, -0.0046004800000000, -0.0029014700000000 ]  - [  -0.0014048700000000, -0.0004022800000000, -0.0001559400000000 ]  - [   0.0000279300000000,  0.0001868100000000, -0.0000656000000000 ]  - [  -0.0001543900000000, -0.0001121700000000,  0.0000528100000000 ]  - [  -0.0001379500000000, -0.0005904200000000, -0.0002336900000000 ]  - [  -0.0007939900000000,  0.0000685600000000,  0.0003421000000000 ]  - [   0.0003132900000000, -0.0004751700000000, -0.0002012200000000 ]  - [  -0.0004076200000000,  0.0001823900000000,  0.0000907900000000 ]  - [   0.0009406400000000,  0.0006623300000000, -0.0003830000000000 ]  - [  -0.0004214700000000, -0.0000864900000000,  0.0000108400000000 ]  - [   0.0003985300000000,  0.0017257200000000, -0.0004584600000000 ]  - [  -0.0005486800000000, -0.0004567700000000,  0.0000264500000000 ]  - [   0.0001546000000000, -0.0008711900000000, -0.0003021000000000 ]  - [  -0.0002377300000000,  0.0004568100000000,  0.0000694300000000 ]  - [  -0.0000404500000000, -0.0008182600000000, -0.0003342500000000 ]  - [  -0.0007444900000000,  0.0009719100000000,  0.0004764500000000 ]  - [   0.0000029200000000,  0.0003424200000000, -0.0000783000000000 ]  - [  -0.0001908400000000, -0.0002561400000000, -0.0000073800000000 ]  - [   0.0001358600000000, -0.0009012400000000,  0.0003225300000000 ]  - [  -0.0002593900000000,  0.0004332600000000, -0.0000505600000000 ]  - [   0.0003774100000000,  0.0017158200000000,  0.0004841200000000 ]  - [  -0.0005673100000000, -0.0004792400000000, -0.0000071100000000 ]  - [  -0.0001110200000000, -0.0005706200000000,  0.0002582100000000 ]  - [  -0.0007683300000000,  0.0000907300000000, -0.0003230400000000 ]  - [   0.0000539600000000,  0.0002097700000000,  0.0000851500000000 ]  - [  -0.0001294600000000, -0.0000898500000000, -0.0000338100000000 ]  - [  -0.0644792400000000,  0.0000031500000000,  0.0001016300000000 ]  - [   0.0010566000000000, -0.0000248700000000, -0.0000006100000000 ]  - [  -0.0002947500000000,  0.0000248700000000,  0.0000007700000000 ]  - [   0.0002791000000000,  0.0000000700000000,  0.0000000900000000 ]  - [  -0.0010773100000000,  0.0002725200000000, -0.0001939700000000 ]  - [   0.0005546700000000, -0.0000398600000000,  0.0000133800000000 ]  - [  -0.0010822900000000,  0.0002803200000000,  0.0001975100000000 ]  - [   0.0005532000000000, -0.0000394500000000, -0.0000134600000000 ]  - [   0.0001384300000000, -0.0003570700000000,  0.0001532500000000 ]  - [   0.0001665800000000,  0.0003573900000000,  0.0000092300000000 ]  - [   0.0001682400000000,  0.0003566400000000, -0.0000087000000000 ]  - [   0.0001381900000000, -0.0003569500000000, -0.0001538900000000 ]  - [   0.0017433800000000,  0.0002779200000000, -0.0014571500000000 ]  - [   0.0017510700000000,  0.0002746500000000,  0.0014731600000000 ]  - [   0.0000112500000000, -0.0000392400000000, -0.0000140500000000 ]  - [   0.0000104500000000, -0.0000396100000000,  0.0000137100000000 ]- atom:   97  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0025226800000000, -0.0018095100000000, -0.0014318100000000 ]  - [   0.0002538500000000, -0.0001135900000000,  0.0003422600000000 ]  - [   0.0000937100000000,  0.0001235200000000, -0.0000584200000000 ]  - [  -0.0000051700000000,  0.0000564800000000, -0.0000027300000000 ]  - [   0.0026967500000000,  0.0055640500000000,  0.0079678800000000 ]  - [  -0.0000135000000000, -0.0000031500000000,  0.0000506400000000 ]  - [  -0.0000093700000000, -0.0001976000000000,  0.0000593900000000 ]  - [  -0.0000225500000000,  0.0000385900000000,  0.0000173200000000 ]  - [  -0.0017981900000000,  0.0025114700000000, -0.0014640000000000 ]  - [   0.0001222100000000, -0.0001024300000000, -0.0000592100000000 ]  - [  -0.0001082600000000, -0.0002544400000000,  0.0003391800000000 ]  - [   0.0000567600000000, -0.0000026800000000, -0.0000020700000000 ]  - [   0.0054849300000000, -0.0026451800000000,  0.0079208400000000 ]  - [  -0.0001916500000000,  0.0000175600000000,  0.0000637500000000 ]  - [  -0.0000025300000000,  0.0000213900000000,  0.0000515900000000 ]  - [   0.0000385700000000,  0.0000312600000000,  0.0000184500000000 ]  - [   0.0000093700000000,  0.0001976000000000,  0.0000593900000000 ]  - [   0.0000225500000000, -0.0000385900000000,  0.0000173200000000 ]  - [  -0.0026967500000000, -0.0055640500000000,  0.0079678800000000 ]  - [   0.0000135000000000,  0.0000031500000000,  0.0000506400000000 ]  - [  -0.0000937100000000, -0.0001235200000000, -0.0000584200000000 ]  - [   0.0000051700000000, -0.0000564800000000, -0.0000027300000000 ]  - [   0.0025226800000000,  0.0018095100000000, -0.0014318100000000 ]  - [  -0.0002538500000000,  0.0001135900000000,  0.0003422600000000 ]  - [   0.0000025300000000, -0.0000213900000000,  0.0000515900000000 ]  - [  -0.0000385700000000, -0.0000312600000000,  0.0000184500000000 ]  - [  -0.0054849300000000,  0.0026451800000000,  0.0079208400000000 ]  - [   0.0001916500000000, -0.0000175600000000,  0.0000637500000000 ]  - [   0.0001082600000000,  0.0002544400000000,  0.0003391800000000 ]  - [  -0.0000567600000000,  0.0000026800000000, -0.0000020700000000 ]  - [   0.0017981900000000, -0.0025114700000000, -0.0014640000000000 ]  - [  -0.0001222100000000,  0.0001024300000000, -0.0000592100000000 ]  - [   0.0000519700000000, -0.0000591400000000, -0.0000470100000000 ]  - [  -0.0000718100000000, -0.0000097200000000, -0.0000119200000000 ]  - [   0.0002473100000000,  0.0001199900000000,  0.0002376600000000 ]  - [  -0.0000605500000000, -0.0000184100000000,  0.0002180900000000 ]  - [  -0.0002234800000000, -0.0005851900000000, -0.0009197200000000 ]  - [   0.0000118400000000,  0.0000619600000000, -0.0000498200000000 ]  - [   0.0000741300000000,  0.0001102500000000, -0.0004204500000000 ]  - [  -0.0000251600000000, -0.0000248100000000, -0.0000096800000000 ]  - [   0.0003912600000000,  0.0028376900000000,  0.0023402600000000 ]  - [   0.0000473100000000,  0.0000338100000000,  0.0000234100000000 ]  - [  -0.0000287000000000,  0.0002271600000000,  0.0000265400000000 ]  - [  -0.0000102100000000, -0.0000254500000000,  0.0000222700000000 ]  - [   0.0028798400000000, -0.0004216400000000,  0.0023528400000000 ]  - [   0.0002514800000000,  0.0000086100000000,  0.0000067300000000 ]  - [   0.0000532500000000, -0.0000716600000000,  0.0000024200000000 ]  - [  -0.0000052900000000, -0.0000140100000000,  0.0000025400000000 ]  - [  -0.0000119500000000,  0.0000809900000000, -0.0000063800000000 ]  - [   0.0000271300000000,  0.0000115600000000,  0.0000042800000000 ]  - [   0.0023406800000000, -0.0015222700000000,  0.0041991900000000 ]  - [   0.0000987600000000,  0.0000280100000000, -0.0000825200000000 ]  - [  -0.0000032800000000,  0.0000774500000000, -0.0001029900000000 ]  - [   0.0000124200000000,  0.0000072400000000, -0.0000155600000000 ]  - [   0.0014660400000000,  0.0021415200000000,  0.0038324400000000 ]  - [  -0.0000559400000000, -0.0000310800000000, -0.0000285200000000 ]  - [  -0.0023406800000000,  0.0015222700000000,  0.0041991900000000 ]  - [  -0.0000987600000000, -0.0000280100000000, -0.0000825200000000 ]  - [   0.0000119500000000, -0.0000809900000000, -0.0000063800000000 ]  - [  -0.0000271300000000, -0.0000115600000000,  0.0000042800000000 ]  - [   0.0000287000000000, -0.0002271600000000,  0.0000265400000000 ]  - [   0.0000102100000000,  0.0000254500000000,  0.0000222700000000 ]  - [  -0.0003912600000000, -0.0028376900000000,  0.0023402600000000 ]  - [  -0.0000473100000000, -0.0000338100000000,  0.0000234100000000 ]  - [  -0.0014660400000000, -0.0021415200000000,  0.0038324400000000 ]  - [   0.0000559400000000,  0.0000310800000000, -0.0000285200000000 ]  - [   0.0000032800000000, -0.0000774500000000, -0.0001029900000000 ]  - [  -0.0000124200000000, -0.0000072400000000, -0.0000155600000000 ]  - [  -0.0000532500000000,  0.0000716600000000,  0.0000024200000000 ]  - [   0.0000052900000000,  0.0000140100000000,  0.0000025400000000 ]  - [  -0.0028798400000000,  0.0004216400000000,  0.0023528400000000 ]  - [  -0.0002514800000000, -0.0000086100000000,  0.0000067300000000 ]  - [   0.0000384400000000, -0.0000320200000000, -0.0000304800000000 ]  - [  -0.0000490800000000,  0.0000049900000000,  0.0000099000000000 ]  - [  -0.0005934800000000,  0.0002072100000000, -0.0009002900000000 ]  - [   0.0000813900000000, -0.0000912500000000, -0.0004018700000000 ]  - [  -0.0000741300000000, -0.0001102500000000, -0.0004204500000000 ]  - [   0.0000251600000000,  0.0000248100000000, -0.0000096800000000 ]  - [   0.0002234800000000,  0.0005851900000000, -0.0009197200000000 ]  - [  -0.0000118400000000, -0.0000619600000000, -0.0000498200000000 ]  - [  -0.0000981500000000,  0.0002720900000000,  0.0002525200000000 ]  - [   0.0000789600000000,  0.0000760500000000, -0.0000282100000000 ]  - [   0.0000397000000000, -0.0000369100000000,  0.0002334900000000 ]  - [   0.0000289800000000, -0.0000486400000000,  0.0000074700000000 ]  - [  -0.0002473100000000, -0.0001199900000000,  0.0002376600000000 ]  - [   0.0000605500000000,  0.0000184100000000,  0.0002180900000000 ]  - [  -0.0000519700000000,  0.0000591400000000, -0.0000470100000000 ]  - [   0.0000718100000000,  0.0000097200000000, -0.0000119200000000 ]  - [  -0.0000397000000000,  0.0000369100000000,  0.0002334900000000 ]  - [  -0.0000289800000000,  0.0000486400000000,  0.0000074700000000 ]  - [   0.0000981500000000, -0.0002720900000000,  0.0002525200000000 ]  - [  -0.0000789600000000, -0.0000760500000000, -0.0000282100000000 ]  - [   0.0005934800000000, -0.0002072100000000, -0.0009002900000000 ]  - [  -0.0000813900000000,  0.0000912500000000, -0.0004018700000000 ]  - [  -0.0000384400000000,  0.0000320200000000, -0.0000304800000000 ]  - [   0.0000490800000000, -0.0000049900000000,  0.0000099000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0469291800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000551100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000541800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000066500000000 ]  - [   0.0001958100000000, -0.0014618000000000, -0.0005430900000000 ]  - [  -0.0000131300000000, -0.0000138800000000, -0.0000135800000000 ]  - [  -0.0001958100000000,  0.0014618000000000, -0.0005430900000000 ]  - [   0.0000131300000000,  0.0000138800000000, -0.0000135800000000 ]  - [  -0.0001547300000000,  0.0000095600000000,  0.0000568700000000 ]  - [  -0.0000086100000000, -0.0001521600000000,  0.0000562000000000 ]  - [   0.0000086100000000,  0.0001521600000000,  0.0000562000000000 ]  - [   0.0001547300000000, -0.0000095600000000,  0.0000568700000000 ]  - [  -0.0014687100000000, -0.0001954500000000, -0.0005500000000000 ]  - [   0.0014687100000000,  0.0001954500000000, -0.0005500000000000 ]  - [  -0.0000139500000000,  0.0000135400000000, -0.0000135300000000 ]  - [   0.0000139500000000, -0.0000135400000000, -0.0000135300000000 ]