# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ee50e16-416a-4a02-82e0-702f5865318e/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 LiYSiO4 / P2_1/c (14) / materials id 558941](https://mdr.nims.go.jp/datasets/5c4d13dc-9f17-4c29-8ae3-f44bb87c250b) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.392259550000000, 0.000000000000000, 0.004542020000000 ] # a - [ 0.000000000000000, 6.163466260000000, 0.000000000000000 ] # b - [ -4.326472150000000, 0.000000000000000, 9.889658510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.080985140000000, 0.866082790000000, 0.430955940000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.919014860000000, 0.366082790000000, 0.069044060000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.919014860000000, 0.133917210000000, 0.569044060000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.080985140000000, 0.633917210000000, 0.930955940000000 ] mass: 6.941000 - symbol: Y # 5 coordinates: [ 0.553309940000000, 0.882403070000000, 0.847708770000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.446690060000000, 0.117596930000000, 0.152291230000000 ] mass: 88.905850 - symbol: Y # 7 coordinates: [ 0.446690060000000, 0.382403070000000, 0.652291230000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.553309940000000, 0.617596930000000, 0.347708770000000 ] mass: 88.905850 - symbol: Si # 9 coordinates: [ 0.094825920000000, 0.349240270000000, 0.358833060000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.905174080000000, 0.650759730000000, 0.641166940000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.905174080000000, 0.849240270000000, 0.141166940000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.094825920000000, 0.150759730000000, 0.858833060000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.766379850000000, 0.139356430000000, 0.775282210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.766379850000000, 0.360643570000000, 0.275282210000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.814482220000000, 0.837065310000000, 0.523721040000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.240829020000000, 0.160803400000000, 0.750990470000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.233620150000000, 0.860643570000000, 0.224717790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.772065450000000, 0.426864430000000, 0.554276150000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.240829020000000, 0.339196600000000, 0.250990470000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.227934550000000, 0.573135570000000, 0.445723850000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.227934550000000, 0.926864430000000, 0.945723850000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.185517780000000, 0.337065310000000, 0.976278960000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.759170980000000, 0.839196600000000, 0.249009530000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.772065450000000, 0.073135570000000, 0.054276150000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.814482220000000, 0.662934690000000, 0.023721040000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.759170980000000, 0.660803400000000, 0.749009530000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.233620150000000, 0.639356430000000, 0.724717790000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.185517780000000, 0.162934690000000, 0.476278960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.185382701275269, 0.000000000000000, 0.081100180895854 ] # a* - [ 0.000000000000000, 0.162246365570272, 0.000000000000000 ] # b* - [ -0.000085140648284, 0.000000000000000, 0.101078479135107 ] # c*unit_cell: lattice: - [ 5.392259550000000, 0.000000000000000, 0.004542020000000 ] # a - [ 0.000000000000000, 6.163466260000000, 0.000000000000000 ] # b - [ -4.326472150000000, 0.000000000000000, 9.889658510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.080985140000000, 0.866082790000000, 0.430955940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.919014860000000, 0.366082790000000, 0.069044060000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.919014860000000, 0.133917210000000, 0.569044060000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.080985140000000, 0.633917210000000, 0.930955940000000 ] mass: 6.941000 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.553309940000000, 0.882403070000000, 0.847708770000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.446690060000000, 0.117596930000000, 0.152291230000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.446690060000000, 0.382403070000000, 0.652291230000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.553309940000000, 0.617596930000000, 0.347708770000000 ] mass: 88.905850 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.094825920000000, 0.349240270000000, 0.358833060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.905174080000000, 0.650759730000000, 0.641166940000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.905174080000000, 0.849240270000000, 0.141166940000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.094825920000000, 0.150759730000000, 0.858833060000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.766379850000000, 0.139356430000000, 0.775282210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.766379850000000, 0.360643570000000, 0.275282210000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.814482220000000, 0.837065310000000, 0.523721040000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.240829020000000, 0.160803400000000, 0.750990470000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.233620150000000, 0.860643570000000, 0.224717790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.772065450000000, 0.426864430000000, 0.554276150000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.240829020000000, 0.339196600000000, 0.250990470000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.227934550000000, 0.573135570000000, 0.445723850000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.227934550000000, 0.926864430000000, 0.945723850000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.185517780000000, 0.337065310000000, 0.976278960000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.759170980000000, 0.839196600000000, 0.249009530000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.772065450000000, 0.073135570000000, 0.054276150000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.814482220000000, 0.662934690000000, 0.023721040000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.759170980000000, 0.660803400000000, 0.749009530000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.233620150000000, 0.639356430000000, 0.724717790000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.185517780000000, 0.162934690000000, 0.476278960000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.784519100000001, 0.000000000000000, 0.009084040000000 ] # a - [ 0.000000000000000, 12.326932520000000, 0.000000000000000 ] # b - [ -4.326472150000000, 0.000000000000000, 9.889658510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.040492570000000, 0.433041395000000, 0.430955940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.540492570000000, 0.433041395000000, 0.430955940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.040492570000000, 0.933041395000000, 0.430955940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.540492570000000, 0.933041395000000, 0.430955940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.459507430000000, 0.183041395000000, 0.069044060000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.959507430000000, 0.183041395000000, 0.069044060000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.459507430000000, 0.683041395000000, 0.069044060000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.959507430000000, 0.683041395000000, 0.069044060000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.459507430000000, 0.066958605000000, 0.569044060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.959507430000000, 0.066958605000000, 0.569044060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.459507430000000, 0.566958605000000, 0.569044060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.959507430000000, 0.566958605000000, 0.569044060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.040492570000000, 0.316958605000000, 0.930955940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.540492570000000, 0.316958605000000, 0.930955940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.040492570000000, 0.816958605000000, 0.930955940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.540492570000000, 0.816958605000000, 0.930955940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Y # 17 coordinates: [ 0.276654970000000, 0.441201535000000, 0.847708770000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.776654970000000, 0.441201535000000, 0.847708770000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 19 coordinates: [ 0.276654970000000, 0.941201535000000, 0.847708770000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 20 coordinates: [ 0.776654970000000, 0.941201535000000, 0.847708770000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 21 coordinates: [ 0.223345030000000, 0.058798465000000, 0.152291230000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.723345030000000, 0.058798465000000, 0.152291230000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 23 coordinates: [ 0.223345030000000, 0.558798465000000, 0.152291230000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 24 coordinates: [ 0.723345030000000, 0.558798465000000, 0.152291230000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 25 coordinates: [ 0.223345030000000, 0.191201535000000, 0.652291230000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 26 coordinates: [ 0.723345030000000, 0.191201535000000, 0.652291230000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 27 coordinates: [ 0.223345030000000, 0.691201535000000, 0.652291230000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 28 coordinates: [ 0.723345030000000, 0.691201535000000, 0.652291230000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 29 coordinates: [ 0.276654970000000, 0.308798465000000, 0.347708770000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 30 coordinates: [ 0.776654970000000, 0.308798465000000, 0.347708770000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 31 coordinates: [ 0.276654970000000, 0.808798465000000, 0.347708770000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 32 coordinates: [ 0.776654970000000, 0.808798465000000, 0.347708770000000 ] mass: 88.905850 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.047412960000000, 0.174620135000000, 0.358833060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.547412960000000, 0.174620135000000, 0.358833060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.047412960000000, 0.674620135000000, 0.358833060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.547412960000000, 0.674620135000000, 0.358833060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.452587040000000, 0.325379865000000, 0.641166940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.952587040000000, 0.325379865000000, 0.641166940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.452587040000000, 0.825379865000000, 0.641166940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.952587040000000, 0.825379865000000, 0.641166940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.452587040000000, 0.424620135000000, 0.141166940000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.952587040000000, 0.424620135000000, 0.141166940000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.452587040000000, 0.924620135000000, 0.141166940000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.952587040000000, 0.924620135000000, 0.141166940000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.047412960000000, 0.075379865000000, 0.858833060000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.547412960000000, 0.075379865000000, 0.858833060000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.047412960000000, 0.575379865000000, 0.858833060000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.547412960000000, 0.575379865000000, 0.858833060000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.383189925000000, 0.069678215000000, 0.775282210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.883189925000000, 0.069678215000000, 0.775282210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.383189925000000, 0.569678215000000, 0.775282210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.883189925000000, 0.569678215000000, 0.775282210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.383189925000000, 0.180321785000000, 0.275282210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.883189925000000, 0.180321785000000, 0.275282210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.383189925000000, 0.680321785000000, 0.275282210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.883189925000000, 0.680321785000000, 0.275282210000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.407241110000000, 0.418532655000000, 0.523721040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.907241110000000, 0.418532655000000, 0.523721040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.407241110000000, 0.918532655000000, 0.523721040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.907241110000000, 0.918532655000000, 0.523721040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.120414510000000, 0.080401700000000, 0.750990470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.620414510000000, 0.080401700000000, 0.750990470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.120414510000000, 0.580401700000000, 0.750990470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.620414510000000, 0.580401700000000, 0.750990470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.116810075000000, 0.430321785000000, 0.224717790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.616810075000000, 0.430321785000000, 0.224717790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.116810075000000, 0.930321785000000, 0.224717790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.616810075000000, 0.930321785000000, 0.224717790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.386032725000000, 0.213432215000000, 0.554276150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.886032725000000, 0.213432215000000, 0.554276150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.386032725000000, 0.713432215000000, 0.554276150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.886032725000000, 0.713432215000000, 0.554276150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.120414510000000, 0.169598300000000, 0.250990470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.620414510000000, 0.169598300000000, 0.250990470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.120414510000000, 0.669598300000000, 0.250990470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.620414510000000, 0.669598300000000, 0.250990470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.113967275000000, 0.286567785000000, 0.445723850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.613967275000000, 0.286567785000000, 0.445723850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.113967275000000, 0.786567785000000, 0.445723850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.613967275000000, 0.786567785000000, 0.445723850000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.113967275000000, 0.463432215000000, 0.945723850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.613967275000000, 0.463432215000000, 0.945723850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.113967275000000, 0.963432215000000, 0.945723850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.613967275000000, 0.963432215000000, 0.945723850000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.092758890000000, 0.168532655000000, 0.976278960000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.592758890000000, 0.168532655000000, 0.976278960000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.092758890000000, 0.668532655000000, 0.976278960000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.592758890000000, 0.668532655000000, 0.976278960000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.379585490000000, 0.419598300000000, 0.249009530000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.879585490000000, 0.419598300000000, 0.249009530000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.379585490000000, 0.919598300000000, 0.249009530000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.879585490000000, 0.919598300000000, 0.249009530000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.386032725000000, 0.036567785000000, 0.054276150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.886032725000000, 0.036567785000000, 0.054276150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.386032725000000, 0.536567785000000, 0.054276150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.886032725000000, 0.536567785000000, 0.054276150000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.407241110000000, 0.331467345000000, 0.023721040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.907241110000000, 0.331467345000000, 0.023721040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.407241110000000, 0.831467345000000, 0.023721040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.907241110000000, 0.831467345000000, 0.023721040000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.379585490000000, 0.330401700000000, 0.749009530000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.879585490000000, 0.330401700000000, 0.749009530000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.379585490000000, 0.830401700000000, 0.749009530000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.879585490000000, 0.830401700000000, 0.749009530000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.116810075000000, 0.319678215000000, 0.724717790000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.616810075000000, 0.319678215000000, 0.724717790000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.116810075000000, 0.819678215000000, 0.724717790000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.616810075000000, 0.819678215000000, 0.724717790000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.092758890000000, 0.081467345000000, 0.476278960000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.592758890000000, 0.081467345000000, 0.476278960000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.092758890000000, 0.581467345000000, 0.476278960000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.592758890000000, 0.581467345000000, 0.476278960000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.998984190000000, 0.000081630000000, -0.057678360000000 ] - [ 0.029067160000000, 1.191262190000000, -0.043348980000000 ] - [ -0.063274530000000, 0.028386560000000, 1.049092650000000 ]- # 2 (Li) - [ 0.998984190000000, -0.000081630000000, -0.057678360000000 ] - [ -0.029067160000000, 1.191262190000000, 0.043348980000000 ] - [ -0.063274530000000, -0.028386560000000, 1.049092650000000 ]- # 3 (Li) - [ 0.998984190000000, 0.000081630000000, -0.057678360000000 ] - [ 0.029067160000000, 1.191262190000000, -0.043348980000000 ] - [ -0.063274530000000, 0.028386560000000, 1.049092650000000 ]- # 4 (Li) - [ 0.998984190000000, -0.000081630000000, -0.057678360000000 ] - [ -0.029067160000000, 1.191262190000000, 0.043348980000000 ] - [ -0.063274530000000, -0.028386560000000, 1.049092650000000 ]- # 5 (Y) - [ 3.780610540000001, -0.128277770000000, 0.045018750000000 ] - [ -0.210283040000000, 3.526973200000000, 0.248785540000000 ] - [ 0.065749010000000, 0.380980530000000, 3.547133750000000 ]- # 6 (Y) - [ 3.780610540000001, -0.128277770000000, 0.045018750000000 ] - [ -0.210283040000000, 3.526973200000000, 0.248785540000000 ] - [ 0.065749010000000, 0.380980530000000, 3.547133750000000 ]- # 7 (Y) - [ 3.780610540000001, 0.128277770000000, 0.045018750000000 ] - [ 0.210283040000000, 3.526973200000000, -0.248785540000000 ] - [ 0.065749010000000, -0.380980530000000, 3.547133750000000 ]- # 8 (Y) - [ 3.780610540000001, 0.128277770000000, 0.045018750000000 ] - [ 0.210283040000000, 3.526973200000000, -0.248785540000000 ] - [ 0.065749010000000, -0.380980530000000, 3.547133750000000 ]- # 9 (Si) - [ 3.330012850000001, 0.180323510000000, 0.088633820000000 ] - [ 0.098626120000000, 2.366603740000000, 0.113507980000000 ] - [ 0.046668000000000, -0.122354880000000, 3.118504850000000 ]- # 10 (Si) - [ 3.330012850000001, 0.180323510000000, 0.088633820000000 ] - [ 0.098626120000000, 2.366603740000000, 0.113507980000000 ] - [ 0.046668000000000, -0.122354880000000, 3.118504850000000 ]- # 11 (Si) - [ 3.330012850000001, -0.180323510000000, 0.088633820000000 ] - [ -0.098626120000000, 2.366603740000000, -0.113507980000000 ] - [ 0.046668000000000, 0.122354880000000, 3.118504850000000 ]- # 12 (Si) - [ 3.330012850000001, -0.180323510000000, 0.088633820000000 ] - [ -0.098626120000000, 2.366603740000000, -0.113507980000000 ] - [ 0.046668000000000, 0.122354880000000, 3.118504850000000 ]- # 13 (O) - [ -2.532608550000000, -0.071381460000000, -0.471017300000000 ] - [ -0.064844280000000, -1.792017560000000, 0.505262400000000 ] - [ -0.475803560000000, 0.457818810000000, -1.723476660000000 ]- # 14 (O) - [ -2.532608550000000, 0.071381460000000, -0.471017300000000 ] - [ 0.064844280000000, -1.792017560000000, -0.505262400000000 ] - [ -0.475803560000000, -0.457818810000000, -1.723476660000000 ]- # 15 (O) - [ -1.343871040000000, -0.191619790000000, -0.115876310000000 ] - [ -0.224953460000000, -1.815891900000000, 0.002280440000000 ] - [ -0.090538260000000, 0.042993710000000, -2.115139290000000 ]- # 16 (O) - [ -2.315123340000000, -0.054652720000000, 0.458325190000000 ] - [ -0.100905250000000, -1.736771150000000, 0.514311010000000 ] - [ 0.476690330000000, 0.507957280000000, -1.865127320000000 ]- # 17 (O) - [ -2.532608550000000, -0.071381460000000, -0.471017300000000 ] - [ -0.064844280000000, -1.792017560000000, 0.505262400000000 ] - [ -0.475803560000000, 0.457818810000000, -1.723476660000000 ]- # 18 (O) - [ -1.918004670000000, -0.153138270000000, 0.052594210000000 ] - [ -0.155175770000000, -1.740158500000000, 0.003043030000000 ] - [ 0.040509000000000, 0.033688410000000, -2.010987990000000 ]- # 19 (O) - [ -2.315123340000000, 0.054652720000000, 0.458325190000000 ] - [ 0.100905250000000, -1.736771150000000, -0.514311010000000 ] - [ 0.476690330000001, -0.507957280000000, -1.865127320000000 ]- # 20 (O) - [ -1.918004670000000, -0.153138270000000, 0.052594210000000 ] - [ -0.155175770000000, -1.740158500000000, 0.003043030000000 ] - [ 0.040509000000000, 0.033688410000000, -2.010987990000000 ]- # 21 (O) - [ -1.918004670000000, 0.153138270000000, 0.052594210000000 ] - [ 0.155175770000000, -1.740158500000000, -0.003043030000000 ] - [ 0.040509000000000, -0.033688410000000, -2.010987990000000 ]- # 22 (O) - [ -1.343871040000000, 0.191619790000000, -0.115876310000000 ] - [ 0.224953460000000, -1.815891900000000, -0.002280440000000 ] - [ -0.090538260000000, -0.042993710000000, -2.115139290000000 ]- # 23 (O) - [ -2.315123340000000, -0.054652720000000, 0.458325190000000 ] - [ -0.100905250000000, -1.736771150000000, 0.514311010000000 ] - [ 0.476690330000001, 0.507957280000000, -1.865127320000000 ]- # 24 (O) - [ -1.918004670000000, 0.153138270000000, 0.052594210000000 ] - [ 0.155175770000000, -1.740158500000000, -0.003043030000000 ] - [ 0.040509000000000, -0.033688410000000, -2.010987990000000 ]- # 25 (O) - [ -1.343871040000000, 0.191619790000000, -0.115876310000000 ] - [ 0.224953460000000, -1.815891900000000, -0.002280440000000 ] - [ -0.090538260000000, -0.042993710000000, -2.115139290000000 ]- # 26 (O) - [ -2.315123340000000, 0.054652720000000, 0.458325190000000 ] - [ 0.100905250000000, -1.736771150000000, -0.514311010000000 ] - [ 0.476690330000001, -0.507957280000000, -1.865127320000000 ]- # 27 (O) - [ -2.532608550000000, 0.071381460000000, -0.471017300000000 ] - [ 0.064844280000000, -1.792017560000000, -0.505262400000000 ] - [ -0.475803560000000, -0.457818810000000, -1.723476660000000 ]- # 28 (O) - [ -1.343871040000000, -0.191619790000000, -0.115876310000000 ] - [ -0.224953460000000, -1.815891900000000, 0.002280440000000 ] - [ -0.090538260000000, 0.042993710000000, -2.115139290000000 ]dielectric_constant: - [ 3.310600280000000, 0.000000000000000, 0.023973320000000 ] - [ 0.000000000000000, 3.077944250000000, 0.000000000000000 ] - [ 0.023974330000000, 0.000000000000000, 3.232436450000000 ]displacements:- atom: 1 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ -0.0327609500000000, 0.0001167000000000, -0.0033339900000000 ] - [ 0.0013747700000000, 0.0002201600000000, 0.0000408900000000 ] - [ -0.0001322200000000, 0.0001868100000000, 0.0000756500000000 ] - [ 0.0002192900000000, 0.0002954000000000, 0.0001447200000000 ] - [ 0.0000832900000000, 0.0002640600000000, 0.0000143100000000 ] - [ -0.0003341300000000, 0.0002947300000000, -0.0004117200000000 ] - [ 0.0000833000000000, 0.0002302700000000, -0.0000548600000000 ] - [ -0.0003334700000000, 0.0001667700000000, -0.0003660800000000 ] - [ 0.0001955300000000, -0.0004110000000000, -0.0000828300000000 ] - [ -0.0005523300000000, 0.0001910900000000, -0.0001057800000000 ] - [ 0.0007334100000000, 0.0004293400000000, 0.0002361000000000 ] - [ 0.0004785200000000, -0.0057829900000000, -0.0038420300000000 ] - [ -0.0001557500000000, -0.0003404800000000, -0.0005879300000000 ] - [ 0.0002704500000000, -0.0001653800000000, 0.0005293800000000 ] - [ 0.0000323600000000, -0.0002226200000000, 0.0000489200000000 ] - [ 0.0001308600000000, -0.0002921200000000, 0.0002088100000000 ] - [ -0.0016267600000000, -0.0006729400000000, 0.0011056100000000 ] - [ 0.0007674700000000, -0.0006372300000000, -0.0000009500000000 ] - [ -0.0005729100000000, -0.0003443500000000, 0.0004531300000000 ] - [ -0.0002263500000000, -0.0002243200000000, 0.0001960900000000 ] - [ 0.0007846800000000, -0.0000062600000000, -0.0008540500000000 ] - [ 0.0001865300000000, 0.0008471100000000, 0.0000783800000000 ] - [ 0.0024733000000000, 0.0022829600000000, -0.0021713300000000 ] - [ 0.0020647000000000, -0.0024322400000000, 0.0026457900000000 ] - [ -0.0008624800000000, -0.0017908900000000, 0.0021880400000000 ] - [ 0.0023434100000000, 0.0005615200000000, -0.0007404900000000 ] - [ 0.0000859300000000, 0.0010848500000000, 0.0012113900000000 ] - [ 0.0010665300000000, -0.0009736600000000, -0.0003977800000000 ] - [ 0.0076611200000000, -0.0059298500000000, -0.0024321400000000 ] - [ 0.0095423200000000, 0.0107759300000000, 0.0068335100000000 ] - [ 0.0000772200000000, 0.0008611800000000, 0.0003157900000000 ] - [ -0.0004765900000000, -0.0000876800000000, 0.0003201200000000 ] - [ -0.0024672900000000, -0.0028122700000000, -0.0020858700000000 ] - [ 0.0018137200000000, 0.0003180100000000, 0.0007027400000000 ] - [ -0.0021846500000000, 0.0022362300000000, -0.0014100800000000 ] - [ 0.0012314600000000, -0.0004643100000000, 0.0004492500000000 ] - [ 0.0014723200000000, -0.0016680200000000, 0.0022802900000000 ] - [ -0.0004378800000000, 0.0082046900000000, -0.0094680400000000 ] - [ 0.0001454300000000, 0.0003523900000000, 0.0000658100000000 ] - [ -0.0006037800000000, -0.0000665700000000, -0.0005326000000000 ] - [ 0.0021696400000000, -0.0001883500000000, -0.0000458300000000 ] - [ -0.0114713000000000, -0.0007951000000000, -0.0024036200000000 ] - [ 0.0001432000000000, -0.0001496700000000, -0.0002265400000000 ] - [ -0.0006292100000000, -0.0001554700000000, -0.0004858900000000 ] - [ -0.0002014000000000, 0.0004323800000000, -0.0001319000000000 ] - [ 0.0005931400000000, 0.0001665400000000, 0.0005588900000000 ] - [ -0.0004518800000000, -0.0001089800000000, -0.0009161600000000 ] - [ 0.0009595000000000, 0.0001407300000000, 0.0010556700000000 ] - [ 0.0002645100000000, -0.0000005900000000, -0.0007093100000000 ] - [ 0.0005589000000000, -0.0006893700000000, 0.0000107400000000 ] - [ 0.0001215500000000, -0.0004301000000000, -0.0012153900000000 ] - [ 0.0004659700000000, 0.0002219900000000, 0.0003288200000000 ] - [ -0.0008380400000000, 0.0008595700000000, -0.0004059600000000 ] - [ 0.0026840300000000, -0.0005588800000000, 0.0002297600000000 ] - [ -0.0002470100000000, 0.0000692900000000, -0.0006551200000000 ] - [ 0.0018055100000000, 0.0010942000000000, 0.0003460800000000 ] - [ -0.0025200700000000, 0.0007326900000000, -0.0011972100000000 ] - [ 0.0037409400000000, -0.0030234500000000, 0.0021868500000000 ] - [ 0.0001873100000000, -0.0003964800000000, 0.0001040800000000 ] - [ 0.0006238900000000, -0.0002208600000000, 0.0002234100000000 ] - [ 0.0008480800000000, -0.0007448100000000, -0.0007204200000000 ] - [ -0.0000086000000000, -0.0007245800000000, -0.0006594500000000 ] - [ 0.0012535400000000, -0.0001688000000000, -0.0002524700000000 ] - [ -0.0000516300000000, -0.0006212200000000, -0.0009974200000000 ] - [ -0.0005263300000000, 0.0001612700000000, 0.0074842900000000 ] - [ -0.0025099300000000, 0.0007408600000000, -0.0008454200000000 ] - [ -0.0003575400000000, 0.0002835900000000, 0.0005791300000000 ] - [ -0.0006381000000000, 0.0002413800000000, 0.0002700700000000 ] - [ -0.0004625900000000, 0.0003971600000000, -0.0007959900000000 ] - [ -0.0002418200000000, -0.0041160200000000, 0.0006685300000000 ] - [ -0.0002457000000000, -0.0009044200000000, -0.0003483500000000 ] - [ 0.0003469300000000, 0.0001821700000000, -0.0000172100000000 ] - [ 0.0003870800000000, 0.0019922300000000, 0.0004017300000000 ] - [ -0.0005698800000000, -0.0003943400000000, -0.0011469400000000 ] - [ 0.0005376600000000, -0.0004267500000000, -0.0002550500000000 ] - [ -0.0001888700000000, 0.0010792500000000, -0.0006048500000000 ] - [ 0.0077340100000000, -0.0038609500000000, 0.0007860400000000 ] - [ -0.0018134000000000, -0.0000568800000000, 0.0000730300000000 ] - [ -0.0001603800000000, -0.0001801300000000, 0.0002559500000000 ] - [ -0.0002716600000000, 0.0006140400000000, 0.0001300800000000 ] - [ 0.0000543100000000, -0.0005319100000000, 0.0011802100000000 ] - [ -0.0003804500000000, -0.0004063300000000, -0.0005056300000000 ] - [ 0.0000677400000000, -0.0005626800000000, 0.0002840500000000 ] - [ -0.0001262500000000, -0.0005404900000000, 0.0000502100000000 ] - [ -0.0002648800000000, -0.0004074800000000, 0.0002456000000000 ] - [ -0.0004910400000000, -0.0003565000000000, -0.0005118000000000 ] - [ -0.0001489700000000, -0.0003115900000000, 0.0004148700000000 ] - [ -0.0006603900000000, -0.0000995900000000, -0.0008412300000000 ] - [ -0.0021831500000000, 0.0004223500000000, 0.0012690400000000 ] - [ 0.0068212500000000, 0.0013078400000000, -0.0009731300000000 ] - [ -0.0006117600000000, 0.0005940200000000, 0.0007523600000000 ] - [ -0.0001309800000000, 0.0006648000000000, 0.0007214400000000 ] - [ -0.0001492400000000, 0.0005027700000000, -0.0001487900000000 ] - [ 0.0002103900000000, 0.0004602400000000, -0.0000602700000000 ] - [ -0.0006312000000000, 0.0006430300000000, -0.0000878700000000 ] - [ 0.0018712000000000, 0.0011850300000000, -0.0007822600000000 ] - [ -0.0000072200000000, 0.0002805700000000, -0.0000396600000000 ] - [ 0.0021972600000000, 0.0002735100000000, 0.0003247100000000 ] - [ 0.0002926000000000, 0.0003188100000000, 0.0001563300000000 ] - [ 0.0005113700000000, 0.0002907800000000, 0.0003419300000000 ] - [ -0.0003556100000000, -0.0003027100000000, -0.0005220100000000 ] - [ -0.0020078100000000, -0.0018918200000000, 0.0033555700000000 ] - [ -0.0004565400000000, -0.0008258100000000, 0.0004959600000000 ] - [ -0.0003492900000000, -0.0005360100000000, 0.0008101200000000 ] - [ 0.0027466700000000, -0.0014513200000000, 0.0022067700000000 ] - [ -0.0019420100000000, 0.0000151800000000, -0.0004457800000000 ] - [ -0.0001486400000000, -0.0003453100000000, 0.0003883500000000 ] - [ -0.0007819700000000, -0.0002738600000000, 0.0002402800000000 ] - [ 0.0003469100000000, 0.0020538300000000, -0.0003504300000000 ] - [ -0.0008945500000000, -0.0000219600000000, -0.0003440800000000 ] - [ 0.0062671900000000, 0.0042607500000000, 0.0007521900000000 ] - [ -0.0012753900000000, 0.0005036300000000, -0.0002999100000000 ]- atom: 1 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ 0.0338075000000000, 0.0008059400000000, 0.0033617900000000 ] - [ -0.0012163600000000, 0.0002605500000000, 0.0002120400000000 ] - [ 0.0002867200000000, 0.0002932300000000, 0.0001819900000000 ] - [ -0.0000665400000000, 0.0001841200000000, 0.0001123400000000 ] - [ -0.0002375900000000, 0.0002140600000000, -0.0002731100000000 ] - [ 0.0001793700000000, 0.0001835400000000, 0.0001546000000000 ] - [ -0.0002375300000000, 0.0002491400000000, -0.0002028700000000 ] - [ 0.0001801300000000, 0.0003118100000000, 0.0001117000000000 ] - [ -0.0003506500000000, -0.0000714800000000, -0.0001734200000000 ] - [ 0.0004013600000000, -0.0006731600000000, -0.0001514300000000 ] - [ -0.0008829600000000, -0.0009002800000000, -0.0004876300000000 ] - [ -0.0006116000000000, 0.0053341300000000, 0.0036185700000000 ] - [ 0.0003104400000000, -0.0001395700000000, 0.0008444600000000 ] - [ -0.0001154300000000, -0.0003134400000000, -0.0002695400000000 ] - [ 0.0001209200000000, -0.0002555000000000, 0.0002069900000000 ] - [ 0.0000225700000000, -0.0001864100000000, 0.0000481700000000 ] - [ 0.0008227800000000, -0.0000429600000000, -0.0004963400000000 ] - [ -0.0015599500000000, -0.0000784400000000, 0.0006251000000000 ] - [ -0.0002216900000000, -0.0003756100000000, 0.0001633700000000 ] - [ -0.0005690400000000, -0.0004960400000000, 0.0004242300000000 ] - [ 0.0000066400000000, 0.0007219200000000, 0.0002342000000000 ] - [ 0.0006115800000000, -0.0001308900000000, -0.0006968900000000 ] - [ -0.0016741500000000, -0.0015490800000000, 0.0015404000000000 ] - [ -0.0012584100000000, 0.0031498100000000, -0.0032735800000000 ] - [ 0.0016434000000000, 0.0010773600000000, -0.0028256700000000 ] - [ -0.0015464900000000, -0.0012836400000000, 0.0001249000000000 ] - [ 0.0006939800000000, -0.0018141000000000, -0.0018503800000000 ] - [ -0.0002703200000000, 0.0002605700000000, -0.0002186500000000 ] - [ -0.0083950300000000, 0.0065550900000000, 0.0030103700000000 ] - [ -0.0104310100000000, -0.0101687800000000, -0.0062830800000000 ] - [ -0.0008797600000000, -0.0001420400000000, 0.0003057500000000 ] - [ -0.0003122000000000, 0.0008056000000000, 0.0002992900000000 ] - [ 0.0028829900000000, 0.0025041200000000, 0.0026479700000000 ] - [ -0.0014075800000000, -0.0006593600000000, -0.0001665400000000 ] - [ 0.0025773900000000, -0.0026176400000000, 0.0019816700000000 ] - [ -0.0008246300000000, 0.0001320400000000, 0.0000842700000000 ] - [ -0.0018778800000000, 0.0019768400000000, -0.0027894200000000 ] - [ 0.0000284800000000, -0.0078716900000000, 0.0089531900000000 ] - [ -0.0005550900000000, -0.0000141000000000, -0.0006005400000000 ] - [ 0.0002020700000000, 0.0004043500000000, -0.0000039300000000 ] - [ -0.0025729200000000, -0.0001483700000000, -0.0004955900000000 ] - [ 0.0110029900000000, 0.0004599700000000, 0.0019294300000000 ] - [ -0.0005487700000000, -0.0001889100000000, -0.0003096700000000 ] - [ 0.0002230800000000, -0.0001830200000000, -0.0000476800000000 ] - [ 0.0006098200000000, -0.0000948200000000, 0.0006677200000000 ] - [ -0.0001900200000000, 0.0001688500000000, -0.0000211800000000 ] - [ 0.0008639400000000, 0.0004499600000000, 0.0014494300000000 ] - [ -0.0005552600000000, 0.0001987600000000, -0.0005156800000000 ] - [ 0.0007321600000000, -0.0005854800000000, -0.0000309500000000 ] - [ 0.0004329600000000, 0.0001049600000000, -0.0007536500000000 ] - [ 0.0008752300000000, -0.0001606500000000, 0.0004734500000000 ] - [ 0.0005265200000000, -0.0008098300000000, -0.0010710200000000 ] - [ 0.0018302000000000, -0.0002679400000000, -0.0003327300000000 ] - [ -0.0016987000000000, 0.0011436000000000, -0.0009726600000000 ] - [ 0.0012409200000000, 0.0005129600000000, -0.0000866900000000 ] - [ -0.0008239100000000, -0.0005042500000000, -0.0010946000000000 ] - [ 0.0032600400000000, -0.0013106500000000, 0.0016029700000000 ] - [ -0.0035923800000000, 0.0023384900000000, -0.0014694400000000 ] - [ 0.0005868400000000, -0.0001989600000000, 0.0003193400000000 ] - [ 0.0001459900000000, -0.0003722200000000, 0.0002010600000000 ] - [ -0.0001132600000000, -0.0005289400000000, -0.0006663700000000 ] - [ 0.0007463600000000, -0.0005460900000000, -0.0007280300000000 ] - [ -0.0005239600000000, -0.0011056900000000, -0.0011252500000000 ] - [ 0.0007871300000000, -0.0006539400000000, -0.0003907200000000 ] - [ -0.0004377300000000, 0.0004219400000000, -0.0066915700000000 ] - [ 0.0015139700000000, -0.0001573400000000, 0.0015947100000000 ] - [ -0.0006351500000000, 0.0003032700000000, 0.0001607600000000 ] - [ -0.0003582100000000, 0.0003457000000000, 0.0004705600000000 ] - [ 0.0005354900000000, -0.0014133800000000, 0.0005089800000000 ] - [ 0.0003081100000000, 0.0030984200000000, -0.0009589900000000 ] - [ 0.0003154400000000, -0.0001262500000000, 0.0000628600000000 ] - [ -0.0002873000000000, -0.0012133400000000, -0.0002676800000000 ] - [ 0.0003585500000000, -0.0007197100000000, -0.0017982100000000 ] - [ 0.0013063500000000, 0.0016727400000000, -0.0002375900000000 ] - [ 0.0002104900000000, 0.0016979700000000, -0.0011426600000000 ] - [ 0.0009226400000000, 0.0001915900000000, -0.0007788600000000 ] - [ -0.0077943800000000, 0.0047444000000000, -0.0004902800000000 ] - [ 0.0017448200000000, 0.0010913500000000, 0.0002119200000000 ] - [ 0.0001008600000000, 0.0012292800000000, 0.0000232500000000 ] - [ 0.0002039500000000, 0.0004142800000000, 0.0001553300000000 ] - [ -0.0001226900000000, -0.0005006800000000, -0.0008901500000000 ] - [ 0.0003142500000000, -0.0006222600000000, 0.0007871600000000 ] - [ -0.0001334000000000, -0.0004658600000000, 0.0000020800000000 ] - [ 0.0000601500000000, -0.0004901200000000, 0.0002351000000000 ] - [ -0.0005075500000000, -0.0001845300000000, -0.0006698500000000 ] - [ -0.0002820500000000, -0.0002375900000000, 0.0000879200000000 ] - [ -0.0006241000000000, -0.0002845400000000, -0.0008349200000000 ] - [ -0.0001120800000000, -0.0004935600000000, 0.0004151300000000 ] - [ 0.0014417300000000, 0.0008498200000000, 0.0001254900000000 ] - [ -0.0076630200000000, -0.0000556000000000, 0.0022123900000000 ] - [ -0.0001237800000000, 0.0006797200000000, 0.0006352900000000 ] - [ -0.0006078200000000, 0.0006091900000000, 0.0006652100000000 ] - [ 0.0002157400000000, 0.0005291500000000, -0.0001347300000000 ] - [ -0.0001455600000000, 0.0005683100000000, -0.0002249600000000 ] - [ 0.0006951800000000, 0.0003842500000000, -0.0001942200000000 ] - [ -0.0017977600000000, -0.0001554800000000, 0.0004954200000000 ] - [ 0.0007791700000000, 0.0003123800000000, 0.0004671000000000 ] - [ -0.0014171800000000, 0.0003225700000000, 0.0001005400000000 ] - [ 0.0004796500000000, 0.0002761200000000, 0.0002676600000000 ] - [ 0.0002604300000000, 0.0003006900000000, 0.0000811500000000 ] - [ -0.0003751100000000, -0.0009650100000000, 0.0019017800000000 ] - [ 0.0012708500000000, 0.0006177200000000, -0.0019656700000000 ] - [ -0.0002761800000000, -0.0004442400000000, 0.0008926800000000 ] - [ -0.0003895300000000, -0.0007374600000000, 0.0005767800000000 ] - [ -0.0037546900000000, 0.0008660100000000, -0.0014618500000000 ] - [ 0.0009418300000000, -0.0005967800000000, 0.0011791700000000 ] - [ -0.0008488800000000, -0.0002383800000000, 0.0003549900000000 ] - [ -0.0002089500000000, -0.0003129300000000, 0.0005024700000000 ] - [ -0.0011262900000000, -0.0014745100000000, -0.0000701400000000 ] - [ 0.0001229100000000, 0.0006167900000000, -0.0000807400000000 ] - [ -0.0070962100000000, -0.0036945600000000, -0.0011729300000000 ] - [ 0.0005015800000000, 0.0000826300000000, -0.0001237700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006726400000000, -0.0651739300000000, -0.0072783000000000 ] - [ 0.0000571100000000, -0.0001794800000000, 0.0001783600000000 ] - [ 0.0000228900000000, 0.0016038000000000, 0.0001521200000000 ] - [ 0.0001327500000000, 0.0006293600000000, 0.0000841900000000 ] - [ -0.0000679500000000, 0.0002382800000000, -0.0000382700000000 ] - [ -0.0000055300000000, 0.0002522500000000, 0.0004818700000000 ] - [ -0.0001027500000000, 0.0002370400000000, -0.0001580800000000 ] - [ -0.0001321500000000, 0.0002490800000000, -0.0008249000000000 ] - [ -0.0002474700000000, 0.0003588800000000, -0.0001849000000000 ] - [ 0.0003559000000000, 0.0005097200000000, -0.0003937200000000 ] - [ 0.0005881400000000, -0.0007665200000000, 0.0000390500000000 ] - [ -0.0056618200000000, 0.0016030800000000, 0.0045331900000000 ] - [ 0.0001768100000000, -0.0005239000000000, -0.0001007400000000 ] - [ 0.0000040400000000, -0.0004522200000000, -0.0000449300000000 ] - [ 0.0000610800000000, 0.0000393800000000, 0.0001932900000000 ] - [ 0.0001296600000000, -0.0000181900000000, 0.0002752200000000 ] - [ -0.0003778900000000, -0.0034368100000000, 0.0004186300000000 ] - [ -0.0002466900000000, -0.0017216100000000, -0.0000428200000000 ] - [ -0.0004837200000000, 0.0015163600000000, 0.0005932000000000 ] - [ -0.0005210200000000, 0.0008779500000000, 0.0005002800000000 ] - [ -0.0003789100000000, 0.0021183900000000, 0.0003000800000000 ] - [ 0.0009534100000000, 0.0021465100000000, 0.0004169700000000 ] - [ 0.0017500400000000, -0.0014696900000000, -0.0012676200000000 ] - [ -0.0010597400000000, -0.0017167100000000, -0.0023336100000000 ] - [ -0.0009658400000000, 0.0034403400000000, -0.0061210600000000 ] - [ 0.0008043100000000, 0.0000521400000000, -0.0008016400000000 ] - [ 0.0025041600000000, 0.0043966800000000, 0.0056553300000000 ] - [ -0.0000750700000000, -0.0006571300000000, 0.0000607100000000 ] - [ -0.0072256600000000, -0.0019257600000000, 0.0032221600000000 ] - [ 0.0084264200000000, 0.0006740900000000, 0.0034553400000000 ] - [ 0.0013301900000000, 0.0025686000000000, -0.0002853800000000 ] - [ -0.0017772500000000, 0.0025724000000000, -0.0000007100000000 ] - [ 0.0011676900000000, 0.0103765400000000, 0.0053687400000000 ] - [ 0.0000058900000000, 0.0001452100000000, 0.0000860100000000 ] - [ 0.0013534700000000, 0.0132153200000000, -0.0073423600000000 ] - [ 0.0002497700000000, -0.0004159500000000, 0.0004648100000000 ] - [ -0.0013437200000000, -0.0012977000000000, -0.0010071400000000 ] - [ 0.0039933100000000, -0.0000378300000000, -0.0034617600000000 ] - [ 0.0005023900000000, 0.0013331800000000, 0.0000856200000000 ] - [ -0.0007283400000000, 0.0017315000000000, 0.0002384900000000 ] - [ -0.0002469600000000, -0.0008289000000000, 0.0001027100000000 ] - [ -0.0006424300000000, -0.0036865100000000, 0.0005956300000000 ] - [ -0.0002230200000000, 0.0005180700000000, -0.0004166100000000 ] - [ -0.0002165100000000, 0.0012440500000000, -0.0005670400000000 ] - [ 0.0005811500000000, 0.0009267900000000, -0.0001013500000000 ] - [ -0.0002123300000000, 0.0006490600000000, -0.0000438400000000 ] - [ -0.0010654300000000, -0.0007314900000000, 0.0011987200000000 ] - [ 0.0010390200000000, -0.0003580600000000, 0.0007178200000000 ] - [ 0.0010675200000000, -0.0014333500000000, 0.0003507100000000 ] - [ 0.0002646900000000, -0.0008277400000000, -0.0001881700000000 ] - [ -0.0003489700000000, 0.0007186000000000, -0.0015310100000000 ] - [ 0.0010144600000000, 0.0002806900000000, -0.0004800900000000 ] - [ 0.0010801400000000, -0.0002368500000000, -0.0006277200000000 ] - [ -0.0017352800000000, -0.0017469400000000, -0.0026527400000000 ] - [ 0.0000404300000000, 0.0004719400000000, -0.0002230400000000 ] - [ 0.0031170500000000, -0.0018190600000000, 0.0024881200000000 ] - [ 0.0007272900000000, 0.0013878400000000, 0.0004749500000000 ] - [ 0.0000676000000000, 0.0068503400000000, 0.0007996300000000 ] - [ 0.0001457600000000, -0.0013251100000000, 0.0001352300000000 ] - [ 0.0002957100000000, -0.0015359100000000, 0.0002255700000000 ] - [ -0.0001503000000000, -0.0016539600000000, 0.0000024900000000 ] - [ 0.0004874300000000, -0.0011259000000000, -0.0004740900000000 ] - [ 0.0013804100000000, 0.0002155000000000, -0.0030100800000000 ] - [ 0.0001408400000000, -0.0001991100000000, -0.0008386700000000 ] - [ -0.0005098900000000, 0.0040195200000000, -0.0001538500000000 ] - [ -0.0005597500000000, 0.0011924300000000, -0.0001178100000000 ] - [ -0.0005552200000000, -0.0009881000000000, 0.0007612600000000 ] - [ -0.0004641300000000, -0.0004694800000000, 0.0007265700000000 ] - [ 0.0018902900000000, -0.0003596000000000, 0.0008059400000000 ] - [ -0.0014861800000000, -0.0003340900000000, 0.0005964300000000 ] - [ -0.0012186800000000, -0.0014598500000000, -0.0005037200000000 ] - [ 0.0013641400000000, -0.0018138800000000, -0.0007582100000000 ] - [ 0.0022153700000000, -0.0015874900000000, -0.0037824200000000 ] - [ 0.0000405900000000, 0.0003246900000000, -0.0009181100000000 ] - [ -0.0018897900000000, -0.0007451100000000, 0.0020859200000000 ] - [ 0.0007637100000000, 0.0007727600000000, -0.0005109000000000 ] - [ -0.0029350300000000, 0.0139666800000000, -0.0002618600000000 ] - [ -0.0002858600000000, 0.0005586500000000, 0.0001432200000000 ] - [ -0.0009136700000000, -0.0037948500000000, 0.0006359800000000 ] - [ 0.0001536600000000, 0.0003901500000000, 0.0001898400000000 ] - [ 0.0000456400000000, 0.0004296800000000, -0.0000170000000000 ] - [ -0.0001873500000000, 0.0001049000000000, 0.0001758300000000 ] - [ -0.0000284200000000, -0.0012002700000000, 0.0001345400000000 ] - [ 0.0000672000000000, -0.0010977300000000, 0.0000468900000000 ] - [ -0.0003858600000000, -0.0005598500000000, -0.0003475900000000 ] - [ -0.0003573600000000, -0.0004372600000000, -0.0002397200000000 ] - [ -0.0002720900000000, -0.0001093400000000, -0.0002369500000000 ] - [ -0.0004699500000000, -0.0001747700000000, -0.0003143600000000 ] - [ 0.0000165400000000, 0.0017304100000000, 0.0000541400000000 ] - [ -0.0003839600000000, 0.0075023200000000, -0.0002417300000000 ] - [ -0.0005361300000000, -0.0001162900000000, 0.0010559100000000 ] - [ -0.0003868800000000, -0.0006413100000000, 0.0010183400000000 ] - [ 0.0001926800000000, -0.0000313800000000, -0.0001601300000000 ] - [ 0.0000770300000000, -0.0003391300000000, -0.0003300700000000 ] - [ -0.0001216800000000, 0.0011159500000000, -0.0003139400000000 ] - [ 0.0002435500000000, 0.0017571200000000, -0.0000840200000000 ] - [ 0.0003557500000000, 0.0007453300000000, 0.0001909900000000 ] - [ 0.0002852900000000, 0.0010309300000000, 0.0001198500000000 ] - [ 0.0004258300000000, -0.0001456200000000, 0.0001532400000000 ] - [ 0.0004590300000000, -0.0004349100000000, 0.0004343300000000 ] - [ 0.0000849200000000, 0.0003661200000000, 0.0016258500000000 ] - [ -0.0010521100000000, -0.0002168200000000, 0.0012377600000000 ] - [ -0.0009605000000000, -0.0019822800000000, 0.0000745000000000 ] - [ 0.0000533500000000, -0.0012018100000000, 0.0002119100000000 ] - [ -0.0011013300000000, 0.0006652800000000, 0.0025548700000000 ] - [ -0.0001283900000000, 0.0002468600000000, 0.0008087300000000 ] - [ 0.0000957300000000, -0.0016009500000000, -0.0002412700000000 ] - [ -0.0008541400000000, -0.0007592000000000, 0.0000007400000000 ] - [ -0.0010758700000000, -0.0035839100000000, 0.0002942900000000 ] - [ -0.0003775400000000, -0.0002138100000000, -0.0001497700000000 ] - [ 0.0019430900000000, 0.0198562600000000, 0.0027604500000000 ] - [ -0.0003791100000000, 0.0007763700000000, -0.0002676900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000200000000, 0.0653058100000000, 0.0069888700000000 ] - [ 0.0000953700000000, 0.0006574700000000, 0.0000755500000000 ] - [ 0.0001308200000000, -0.0011240000000000, 0.0001047000000000 ] - [ 0.0000212500000000, -0.0001486200000000, 0.0001745000000000 ] - [ -0.0000852700000000, 0.0002408200000000, -0.0002186400000000 ] - [ -0.0001484400000000, 0.0002291900000000, -0.0007430900000000 ] - [ -0.0000509100000000, 0.0002401500000000, -0.0000996400000000 ] - [ -0.0000198400000000, 0.0002255000000000, 0.0005655300000000 ] - [ 0.0000927800000000, -0.0008404900000000, -0.0000739100000000 ] - [ -0.0005091600000000, -0.0009916400000000, 0.0001386000000000 ] - [ -0.0007392200000000, 0.0002826500000000, -0.0002930400000000 ] - [ 0.0054649600000000, -0.0020847600000000, -0.0047407400000000 ] - [ -0.0000254500000000, 0.0000453900000000, 0.0003587000000000 ] - [ 0.0001503800000000, -0.0000262100000000, 0.0003027600000000 ] - [ 0.0000921900000000, -0.0005193300000000, 0.0000627600000000 ] - [ 0.0000228500000000, -0.0004624800000000, -0.0000186000000000 ] - [ -0.0004189200000000, 0.0027139500000000, 0.0001911900000000 ] - [ -0.0005442500000000, 0.0009981500000000, 0.0006658800000000 ] - [ -0.0003102000000000, -0.0022342600000000, 0.0000267800000000 ] - [ -0.0002748600000000, -0.0015959900000000, 0.0001171000000000 ] - [ 0.0011763900000000, -0.0013989900000000, -0.0009206500000000 ] - [ -0.0001652300000000, -0.0014301600000000, -0.0010408400000000 ] - [ -0.0009579300000000, 0.0021687700000000, 0.0006455400000000 ] - [ 0.0018568700000000, 0.0024015100000000, 0.0017079900000000 ] - [ 0.0017685500000000, -0.0041701100000000, 0.0055159300000000 ] - [ -0.0000088700000000, -0.0007636500000000, 0.0001844200000000 ] - [ -0.0017042400000000, -0.0050991100000000, -0.0062617300000000 ] - [ 0.0008667800000000, -0.0000673200000000, -0.0006767200000000 ] - [ 0.0064373300000000, 0.0026718800000000, -0.0026082100000000 ] - [ -0.0092762700000000, 0.0000914700000000, -0.0028503300000000 ] - [ -0.0021208900000000, -0.0018462300000000, 0.0009062200000000 ] - [ 0.0009740100000000, -0.0018476400000000, 0.0006211200000000 ] - [ -0.0007164600000000, -0.0108008000000000, -0.0048293100000000 ] - [ 0.0004004600000000, -0.0004803800000000, 0.0004511000000000 ] - [ -0.0009131100000000, -0.0134158200000000, 0.0078836800000000 ] - [ 0.0001553600000000, 0.0000736800000000, 0.0000724400000000 ] - [ 0.0009392800000000, 0.0016429200000000, 0.0004701500000000 ] - [ -0.0044153200000000, 0.0004243600000000, 0.0029239100000000 ] - [ -0.0009078400000000, -0.0009948500000000, -0.0006204900000000 ] - [ 0.0003229000000000, -0.0013903100000000, -0.0007711800000000 ] - [ -0.0001559700000000, 0.0004889300000000, -0.0006361600000000 ] - [ 0.0002206200000000, 0.0033487500000000, -0.0010692300000000 ] - [ -0.0001837800000000, -0.0008566400000000, -0.0001208700000000 ] - [ -0.0001876800000000, -0.0015813000000000, 0.0000285000000000 ] - [ -0.0001761700000000, -0.0005864100000000, 0.0006383200000000 ] - [ 0.0006189200000000, -0.0003093500000000, 0.0005810600000000 ] - [ 0.0014671500000000, 0.0010628800000000, -0.0006601700000000 ] - [ -0.0006310700000000, 0.0006917000000000, -0.0001792000000000 ] - [ -0.0000762100000000, 0.0008467500000000, -0.0010937500000000 ] - [ 0.0007287800000000, 0.0002390000000000, -0.0005534900000000 ] - [ 0.0013404000000000, -0.0013020200000000, 0.0007864900000000 ] - [ -0.0000194300000000, -0.0008632500000000, -0.0002621500000000 ] - [ -0.0000872200000000, 0.0008205700000000, -0.0001145000000000 ] - [ 0.0027436600000000, 0.0023437100000000, 0.0019252600000000 ] - [ 0.0009514900000000, 0.0001158700000000, -0.0005177500000000 ] - [ -0.0021086400000000, 0.0023880900000000, -0.0032115500000000 ] - [ 0.0000507000000000, -0.0019884500000000, -0.0000494200000000 ] - [ 0.0007288800000000, -0.0074621500000000, -0.0003850500000000 ] - [ 0.0006262100000000, 0.0007264400000000, 0.0002874600000000 ] - [ 0.0004755200000000, 0.0009391700000000, 0.0001975000000000 ] - [ 0.0008887900000000, 0.0003790300000000, -0.0013917000000000 ] - [ 0.0002490300000000, -0.0001492700000000, -0.0009116600000000 ] - [ -0.0006401700000000, -0.0014826100000000, 0.0016146300000000 ] - [ 0.0005947300000000, -0.0010716000000000, -0.0005485700000000 ] - [ -0.0004596700000000, -0.0034332500000000, 0.0008755600000000 ] - [ -0.0004398600000000, -0.0006066400000000, 0.0008580300000000 ] - [ -0.0004388600000000, 0.0015722800000000, -0.0000197200000000 ] - [ -0.0005287500000000, 0.0010539400000000, 0.0000150900000000 ] - [ -0.0018308100000000, -0.0006700200000000, -0.0010926700000000 ] - [ 0.0015607500000000, -0.0007085800000000, -0.0008877400000000 ] - [ 0.0012807900000000, 0.0004300800000000, 0.0002169900000000 ] - [ -0.0012933900000000, 0.0007799000000000, 0.0004685900000000 ] - [ -0.0014872400000000, 0.0028649000000000, 0.0023983300000000 ] - [ 0.0006972700000000, 0.0009432300000000, -0.0004711100000000 ] - [ 0.0026130400000000, 0.0020090800000000, -0.0034598500000000 ] - [ -0.0000247800000000, 0.0005026800000000, -0.0008731600000000 ] - [ 0.0033532200000000, -0.0141320300000000, 0.0006125700000000 ] - [ 0.0002179400000000, 0.0004664500000000, 0.0001407600000000 ] - [ 0.0008492800000000, 0.0048397100000000, -0.0003618600000000 ] - [ -0.0002179900000000, 0.0006402900000000, 0.0000949300000000 ] - [ -0.0001099300000000, -0.0014568200000000, 0.0002986300000000 ] - [ 0.0001196800000000, -0.0011301400000000, 0.0001061100000000 ] - [ -0.0000363100000000, 0.0001700600000000, 0.0001507200000000 ] - [ -0.0001333700000000, 0.0000656600000000, 0.0002393500000000 ] - [ -0.0003855100000000, -0.0000374500000000, -0.0000771400000000 ] - [ -0.0004150700000000, -0.0001620400000000, -0.0001835000000000 ] - [ -0.0005005700000000, -0.0004837400000000, -0.0001853800000000 ] - [ -0.0003026400000000, -0.0004160600000000, -0.0001108900000000 ] - [ -0.0007528700000000, -0.0004596100000000, 0.0013346400000000 ] - [ -0.0003409400000000, -0.0062307300000000, 0.0016481200000000 ] - [ -0.0002010300000000, 0.0013877700000000, 0.0003320000000000 ] - [ -0.0003519200000000, 0.0019114400000000, 0.0003702200000000 ] - [ -0.0001266000000000, 0.0010596400000000, -0.0001243300000000 ] - [ -0.0000126400000000, 0.0013648900000000, 0.0000478700000000 ] - [ 0.0001858800000000, -0.0000871000000000, 0.0000286300000000 ] - [ -0.0001758200000000, -0.0007139500000000, -0.0002076400000000 ] - [ 0.0004157300000000, -0.0001541800000000, 0.0002328800000000 ] - [ 0.0004904800000000, -0.0004434200000000, 0.0002931100000000 ] - [ 0.0003465600000000, 0.0007407300000000, 0.0002701100000000 ] - [ 0.0003123200000000, 0.0010256100000000, -0.0000080700000000 ] - [ -0.0008222800000000, -0.0016438900000000, -0.0002392200000000 ] - [ 0.0003098600000000, -0.0010662400000000, 0.0001582900000000 ] - [ 0.0002229400000000, 0.0007078400000000, 0.0013117100000000 ] - [ -0.0007892100000000, -0.0000724500000000, 0.0011723500000000 ] - [ 0.0001148200000000, -0.0012675400000000, -0.0018121500000000 ] - [ -0.0008662000000000, -0.0008364200000000, -0.0000672700000000 ] - [ -0.0010894000000000, 0.0010127700000000, 0.0009817800000000 ] - [ -0.0001383900000000, 0.0001726100000000, 0.0007413900000000 ] - [ 0.0002917100000000, 0.0041674200000000, -0.0007176100000000 ] - [ -0.0003942900000000, 0.0008040100000000, -0.0002749700000000 ] - [ -0.0023971600000000, -0.0177183700000000, -0.0028094000000000 ] - [ -0.0003931100000000, -0.0001806600000000, -0.0001574100000000 ]- atom: 1 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ 0.0108104500000000, -0.0061339900000000, -0.0269404100000000 ] - [ -0.0005212200000000, 0.0002936400000000, -0.0002932100000000 ] - [ 0.0001117400000000, 0.0002838600000000, 0.0000085800000000 ] - [ 0.0000342300000000, 0.0001763200000000, 0.0000690000000000 ] - [ -0.0000728200000000, 0.0002543600000000, -0.0000595700000000 ] - [ -0.0001943100000000, 0.0008511600000000, 0.0001244700000000 ] - [ -0.0000092300000000, 0.0001603800000000, -0.0000319400000000 ] - [ -0.0002342600000000, -0.0002919400000000, 0.0001076900000000 ] - [ -0.0001460200000000, -0.0002225900000000, -0.0001752900000000 ] - [ 0.0001365000000000, -0.0006580800000000, -0.0002339200000000 ] - [ -0.0000708700000000, -0.0003535000000000, -0.0002943300000000 ] - [ -0.0037373700000000, 0.0062752100000000, 0.0023274800000000 ] - [ -0.0004887900000000, 0.0000107100000000, 0.0014305500000000 ] - [ 0.0003660300000000, -0.0001087100000000, 0.0004843900000000 ] - [ 0.0000219400000000, -0.0003032400000000, 0.0002788300000000 ] - [ 0.0001284100000000, -0.0003513700000000, 0.0002141300000000 ] - [ 0.0013188700000000, 0.0006471000000000, 0.0046575600000000 ] - [ -0.0011811900000000, -0.0000164800000000, 0.0031960500000000 ] - [ -0.0001822800000000, -0.0004788000000000, 0.0006483400000000 ] - [ -0.0005554900000000, -0.0005260600000000, 0.0006792000000000 ] - [ 0.0001478900000000, 0.0007017300000000, 0.0001495900000000 ] - [ 0.0007732200000000, 0.0006033700000000, -0.0002417300000000 ] - [ -0.0026729500000000, -0.0028113400000000, 0.0015874800000000 ] - [ 0.0036200100000000, -0.0025799700000000, 0.0007419800000000 ] - [ 0.0023679500000000, -0.0030024000000000, -0.0012588400000000 ] - [ -0.0011575500000000, -0.0011629600000000, 0.0000267700000000 ] - [ 0.0014342300000000, 0.0015662700000000, 0.0001391700000000 ] - [ -0.0002835300000000, -0.0000054500000000, -0.0001480600000000 ] - [ -0.0058476700000000, 0.0055597500000000, -0.0019585400000000 ] - [ 0.0010258900000000, -0.0006609000000000, -0.0086461700000000 ] - [ -0.0004540800000000, -0.0001058200000000, -0.0002575700000000 ] - [ -0.0002910800000000, 0.0001354500000000, -0.0004032800000000 ] - [ 0.0003483000000000, 0.0019895100000000, -0.0006505300000000 ] - [ -0.0004847600000000, -0.0003397500000000, -0.0004690100000000 ] - [ 0.0003120700000000, -0.0029455400000000, -0.0030417100000000 ] - [ -0.0000655300000000, -0.0000178900000000, -0.0005553100000000 ] - [ 0.0005681700000000, 0.0003086400000000, -0.0014242900000000 ] - [ -0.0060646700000000, -0.0078730200000000, 0.0078300400000000 ] - [ -0.0001086000000000, 0.0002269800000000, -0.0003528000000000 ] - [ -0.0002951500000000, 0.0005466600000000, -0.0001104100000000 ] - [ -0.0007002900000000, 0.0000952900000000, 0.0008337300000000 ] - [ 0.0009833700000000, 0.0004842800000000, 0.0160956700000000 ] - [ -0.0002520800000000, -0.0002483000000000, -0.0001683700000000 ] - [ -0.0001525700000000, -0.0002387900000000, -0.0002429700000000 ] - [ 0.0000491200000000, -0.0001477000000000, 0.0010497400000000 ] - [ 0.0002956100000000, 0.0002146100000000, 0.0006212400000000 ] - [ -0.0010749400000000, 0.0001955200000000, 0.0028042400000000 ] - [ 0.0010226200000000, 0.0000450000000000, 0.0013681700000000 ] - [ 0.0003072000000000, -0.0002044400000000, -0.0005435800000000 ] - [ 0.0006201700000000, 0.0000240000000000, -0.0007607500000000 ] - [ -0.0005283300000000, -0.0005632300000000, -0.0009510400000000 ] - [ 0.0012244800000000, -0.0005038200000000, -0.0013936500000000 ] - [ 0.0012897100000000, -0.0001874700000000, -0.0002870800000000 ] - [ -0.0002756100000000, -0.0004456400000000, 0.0000838200000000 ] - [ 0.0009696500000000, 0.0006988400000000, 0.0001660000000000 ] - [ 0.0005374600000000, 0.0011681800000000, 0.0007843500000000 ] - [ 0.0006963400000000, -0.0003911700000000, 0.0014775500000000 ] - [ 0.0005939600000000, 0.0025276000000000, 0.0057424900000000 ] - [ 0.0004111400000000, -0.0002722500000000, 0.0003861900000000 ] - [ 0.0003859700000000, -0.0003375800000000, 0.0004404400000000 ] - [ 0.0002890800000000, -0.0000773200000000, -0.0009795200000000 ] - [ 0.0005565400000000, -0.0005086600000000, -0.0008746600000000 ] - [ 0.0007719600000000, -0.0017674200000000, -0.0028112700000000 ] - [ 0.0003724100000000, -0.0004462800000000, -0.0010569700000000 ] - [ 0.0058960500000000, 0.0002211200000000, -0.0061045000000000 ] - [ -0.0013019100000000, -0.0001414100000000, 0.0008883000000000 ] - [ -0.0004980000000000, 0.0002904500000000, 0.0003737600000000 ] - [ -0.0005312000000000, 0.0003281500000000, 0.0003889700000000 ] - [ -0.0000516200000000, -0.0007738200000000, 0.0007287100000000 ] - [ 0.0010592800000000, 0.0026381900000000, 0.0001410300000000 ] - [ -0.0001784300000000, -0.0005990200000000, 0.0000518000000000 ] - [ 0.0002913900000000, -0.0013173800000000, -0.0000162800000000 ] - [ 0.0001913200000000, -0.0000745300000000, -0.0001524800000000 ] - [ 0.0005726500000000, 0.0009576500000000, -0.0004046300000000 ] - [ 0.0001505700000000, 0.0018607500000000, 0.0002975700000000 ] - [ 0.0000277400000000, 0.0009381800000000, -0.0001896900000000 ] - [ -0.0024756000000000, 0.0012490500000000, 0.0048810400000000 ] - [ 0.0006480800000000, 0.0008720500000000, 0.0008465000000000 ] - [ -0.0001371900000000, -0.0003132700000000, 0.0007953000000000 ] - [ 0.0000577000000000, 0.0005329300000000, 0.0004680400000000 ] - [ 0.0007226500000000, -0.0004202500000000, -0.0019054500000000 ] - [ -0.0005558500000000, -0.0004368700000000, -0.0007986600000000 ] - [ -0.0000035500000000, -0.0004631100000000, -0.0001604800000000 ] - [ -0.0000504500000000, -0.0005050000000000, -0.0000335300000000 ] - [ -0.0001563100000000, -0.0003485800000000, -0.0008959800000000 ] - [ -0.0005497300000000, -0.0004259900000000, -0.0004428100000000 ] - [ -0.0001722500000000, -0.0001650800000000, -0.0014316900000000 ] - [ -0.0007758300000000, 0.0000227800000000, -0.0010543100000000 ] - [ 0.0010168300000000, 0.0006000500000000, 0.0005979200000000 ] - [ -0.0045864100000000, 0.0003863000000000, 0.0060343000000000 ] - [ -0.0002821000000000, 0.0006948300000000, 0.0006679200000000 ] - [ -0.0004244700000000, 0.0006649300000000, 0.0007709900000000 ] - [ 0.0000685500000000, 0.0005193300000000, -0.0002972600000000 ] - [ 0.0000087900000000, 0.0004021900000000, -0.0003020600000000 ] - [ 0.0003237000000000, 0.0003589600000000, -0.0009868400000000 ] - [ -0.0004451200000000, 0.0018594900000000, -0.0027111700000000 ] - [ 0.0002679200000000, 0.0001799100000000, -0.0006378800000000 ] - [ 0.0002322500000000, -0.0006685500000000, -0.0028110500000000 ] - [ 0.0003359000000000, 0.0004004600000000, 0.0000544300000000 ] - [ 0.0003843200000000, 0.0004841300000000, 0.0000207300000000 ] - [ -0.0015239500000000, -0.0003254800000000, 0.0006217000000000 ] - [ 0.0018682800000000, 0.0000013400000000, -0.0018019900000000 ] - [ -0.0005275500000000, -0.0006764600000000, 0.0006501600000000 ] - [ -0.0002081500000000, -0.0007094100000000, 0.0005017100000000 ] - [ -0.0012436700000000, 0.0022431900000000, -0.0030942900000000 ] - [ -0.0003029600000000, -0.0006306600000000, 0.0002970200000000 ] - [ -0.0004887700000000, -0.0005610100000000, 0.0002970900000000 ] - [ -0.0004506800000000, -0.0003040900000000, 0.0003314200000000 ] - [ -0.0005632200000000, -0.0001943000000000, 0.0004224600000000 ] - [ -0.0001023800000000, 0.0004816300000000, 0.0001028200000000 ] - [ -0.0024078800000000, 0.0020899500000000, 0.0058606200000000 ] - [ 0.0000718300000000, 0.0000216900000000, 0.0002025500000000 ]- atom: 1 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ -0.0097717000000000, 0.0066659000000000, 0.0273654100000000 ] - [ 0.0006738500000000, 0.0001858800000000, 0.0005513600000000 ] - [ 0.0000411700000000, 0.0001965600000000, 0.0002471700000000 ] - [ 0.0001180800000000, 0.0003040000000000, 0.0001878700000000 ] - [ -0.0000794200000000, 0.0002225800000000, -0.0001962000000000 ] - [ 0.0000390000000000, -0.0003760800000000, -0.0003799200000000 ] - [ -0.0001430900000000, 0.0003198100000000, -0.0002238500000000 ] - [ 0.0000797700000000, 0.0007732900000000, -0.0003612100000000 ] - [ -0.0000090300000000, -0.0002578600000000, -0.0000814900000000 ] - [ -0.0002873300000000, 0.0001773400000000, -0.0000225200000000 ] - [ -0.0000860900000000, -0.0001277400000000, 0.0000380000000000 ] - [ 0.0035400900000000, -0.0066824700000000, -0.0025865000000000 ] - [ 0.0006380300000000, -0.0004924600000000, -0.0011750800000000 ] - [ -0.0002112500000000, -0.0003705900000000, -0.0002266300000000 ] - [ 0.0001299600000000, -0.0001728100000000, -0.0000233600000000 ] - [ 0.0000241500000000, -0.0001264700000000, 0.0000417900000000 ] - [ -0.0020880100000000, -0.0013585300000000, -0.0040143500000000 ] - [ 0.0003804900000000, -0.0007028600000000, -0.0025826800000000 ] - [ -0.0006096200000000, -0.0002404100000000, -0.0000308100000000 ] - [ -0.0002415400000000, -0.0001926300000000, -0.0000598800000000 ] - [ 0.0006455800000000, 0.0000138800000000, -0.0007650400000000 ] - [ 0.0000230100000000, 0.0001157900000000, -0.0003739700000000 ] - [ 0.0034920500000000, 0.0035631100000000, -0.0022108100000000 ] - [ -0.0028196300000000, 0.0032939200000000, -0.0013485300000000 ] - [ -0.0015603700000000, 0.0022751900000000, 0.0006055000000000 ] - [ 0.0019494100000000, 0.0004441600000000, -0.0006472900000000 ] - [ -0.0006370600000000, -0.0022889600000000, -0.0007913000000000 ] - [ 0.0010759600000000, -0.0007080800000000, -0.0004738200000000 ] - [ 0.0050644300000000, -0.0048822600000000, 0.0026309600000000 ] - [ -0.0017561700000000, 0.0014100600000000, 0.0092765500000000 ] - [ -0.0003462900000000, 0.0008263600000000, 0.0008838900000000 ] - [ -0.0004978200000000, 0.0005799000000000, 0.0010224900000000 ] - [ 0.0000555200000000, -0.0022978700000000, 0.0012227500000000 ] - [ 0.0008926000000000, 0.0000013800000000, 0.0010058600000000 ] - [ 0.0000721100000000, 0.0025751500000000, 0.0036398200000000 ] - [ 0.0004760200000000, -0.0003187600000000, 0.0010940400000000 ] - [ -0.0009765100000000, 0.0000327300000000, 0.0008747500000000 ] - [ 0.0055463900000000, 0.0081754600000000, -0.0083532800000000 ] - [ -0.0003003400000000, 0.0001097900000000, -0.0001848300000000 ] - [ -0.0001091400000000, -0.0002081300000000, -0.0004294200000000 ] - [ 0.0003048300000000, -0.0004341000000000, -0.0013671700000000 ] - [ -0.0014881000000000, -0.0008409900000000, -0.0168519400000000 ] - [ -0.0001523400000000, -0.0000890300000000, -0.0003659200000000 ] - [ -0.0002551800000000, -0.0000982900000000, -0.0002891700000000 ] - [ 0.0003551600000000, 0.0004808700000000, -0.0005146700000000 ] - [ 0.0001092400000000, 0.0001223000000000, -0.0000842000000000 ] - [ 0.0014670300000000, 0.0001476800000000, -0.0022659700000000 ] - [ -0.0006169500000000, 0.0002938400000000, -0.0008316800000000 ] - [ 0.0006865900000000, -0.0003816200000000, -0.0001968500000000 ] - [ 0.0003741800000000, -0.0006086600000000, 0.0000198900000000 ] - [ 0.0015177700000000, -0.0000279700000000, 0.0002146200000000 ] - [ -0.0002240000000000, -0.0000841000000000, 0.0006563200000000 ] - [ -0.0002972100000000, 0.0007761000000000, -0.0004543500000000 ] - [ 0.0012629900000000, 0.0010249900000000, -0.0008351400000000 ] - [ 0.0000197600000000, -0.0001183400000000, -0.0009137700000000 ] - [ 0.0004509600000000, -0.0005759900000000, -0.0015403400000000 ] - [ 0.0000865100000000, -0.0002078000000000, -0.0010542200000000 ] - [ -0.0002854600000000, -0.0031843800000000, -0.0050364700000000 ] - [ 0.0003624800000000, -0.0003230000000000, 0.0000370300000000 ] - [ 0.0003844200000000, -0.0002555800000000, -0.0000145300000000 ] - [ 0.0004455100000000, -0.0011913800000000, -0.0004061400000000 ] - [ 0.0001809800000000, -0.0007636000000000, -0.0005112700000000 ] - [ -0.0000368700000000, 0.0004760800000000, 0.0014169600000000 ] - [ 0.0003646800000000, -0.0008275200000000, -0.0003266000000000 ] - [ -0.0069709100000000, 0.0003682400000000, 0.0069015600000000 ] - [ 0.0003005500000000, 0.0007282700000000, -0.0001490800000000 ] - [ -0.0004946300000000, 0.0002956200000000, 0.0003657900000000 ] - [ -0.0004659900000000, 0.0002578900000000, 0.0003511800000000 ] - [ 0.0001222200000000, -0.0002550600000000, -0.0010118900000000 ] - [ -0.0009900900000000, -0.0036626500000000, -0.0004184800000000 ] - [ 0.0002472800000000, -0.0004265000000000, -0.0003354500000000 ] - [ -0.0002306600000000, 0.0002875300000000, -0.0002644400000000 ] - [ 0.0005540900000000, 0.0013470600000000, -0.0012497900000000 ] - [ 0.0001609100000000, 0.0003153700000000, -0.0009831700000000 ] - [ 0.0005960000000000, -0.0005982500000000, -0.0017007300000000 ] - [ 0.0007049600000000, 0.0003339900000000, -0.0011968000000000 ] - [ 0.0023707000000000, -0.0001426500000000, -0.0046002700000000 ] - [ -0.0007154700000000, 0.0001582800000000, -0.0005613000000000 ] - [ 0.0000790500000000, 0.0013620100000000, -0.0005168000000000 ] - [ -0.0001256000000000, 0.0004965000000000, -0.0001828200000000 ] - [ -0.0007894800000000, -0.0006144300000000, 0.0021951700000000 ] - [ 0.0004908300000000, -0.0005908700000000, 0.0010818000000000 ] - [ -0.0000621000000000, -0.0005647600000000, 0.0004460600000000 ] - [ -0.0000159800000000, -0.0005262100000000, 0.0003186300000000 ] - [ -0.0006149500000000, -0.0002389800000000, 0.0004696900000000 ] - [ -0.0002239300000000, -0.0001677800000000, 0.0000185400000000 ] - [ -0.0005968800000000, -0.0004351300000000, 0.0010092700000000 ] - [ 0.0000031500000000, -0.0006161600000000, 0.0006294600000000 ] - [ -0.0017649500000000, 0.0006761400000000, 0.0007851300000000 ] - [ 0.0037073300000000, 0.0008602000000000, -0.0050021000000000 ] - [ -0.0004542600000000, 0.0005782900000000, 0.0007189900000000 ] - [ -0.0003134900000000, 0.0006086500000000, 0.0006150800000000 ] - [ -0.0000030800000000, 0.0005121500000000, 0.0000121900000000 ] - [ 0.0000572300000000, 0.0006258600000000, 0.0000159700000000 ] - [ -0.0002651900000000, 0.0006697600000000, 0.0006997900000000 ] - [ 0.0005305200000000, -0.0008292500000000, 0.0024320600000000 ] - [ 0.0004996000000000, 0.0004146600000000, 0.0010596500000000 ] - [ 0.0005566300000000, 0.0012669500000000, 0.0032435600000000 ] - [ 0.0004354800000000, 0.0001933300000000, 0.0003686900000000 ] - [ 0.0003886900000000, 0.0001055400000000, 0.0004022700000000 ] - [ 0.0007792100000000, -0.0009439500000000, 0.0007711300000000 ] - [ -0.0025991700000000, -0.0012788800000000, 0.0032031400000000 ] - [ -0.0002073400000000, -0.0005939000000000, 0.0007393900000000 ] - [ -0.0005297100000000, -0.0005640400000000, 0.0008865900000000 ] - [ 0.0002535600000000, -0.0027959000000000, 0.0038089700000000 ] - [ -0.0006890600000000, 0.0000454400000000, 0.0004487900000000 ] - [ -0.0005086600000000, -0.0000247300000000, 0.0004478600000000 ] - [ -0.0005400000000000, -0.0002821600000000, 0.0004122600000000 ] - [ -0.0002134500000000, 0.0007694500000000, -0.0008406300000000 ] - [ -0.0006692500000000, 0.0001112600000000, -0.0005267500000000 ] - [ 0.0016164400000000, -0.0015733300000000, -0.0063204700000000 ] - [ -0.0008444000000000, 0.0005703200000000, -0.0006275300000000 ]- atom: 17 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ -0.0011453600000000, 0.0002609900000000, 0.0014602400000000 ] - [ 0.0012402700000000, 0.0003882400000000, -0.0002200600000000 ] - [ -0.0000988500000000, 0.0001547400000000, 0.0002859500000000 ] - [ 0.0002473800000000, 0.0001183300000000, 0.0000321100000000 ] - [ -0.0003874600000000, -0.0018491300000000, 0.0008655600000000 ] - [ 0.0005909000000000, 0.0007067000000000, -0.0005754000000000 ] - [ -0.0013412300000000, 0.0015948300000000, 0.0014662100000000 ] - [ 0.0018657100000000, -0.0001633300000000, -0.0009697200000000 ] - [ 0.0003100000000000, -0.0010170500000000, -0.0002306100000000 ] - [ -0.0002894500000000, 0.0003197600000000, 0.0001876700000000 ] - [ 0.0019971300000000, 0.0011161100000000, -0.0025884700000000 ] - [ 0.0015825400000000, -0.0016964700000000, 0.0041036800000000 ] - [ 0.0080662200000000, 0.0065452800000000, -0.0023019100000000 ] - [ 0.0100962600000000, -0.0091638500000000, 0.0060481300000000 ] - [ 0.0005558000000000, -0.0019604400000000, 0.0002790100000000 ] - [ -0.0000076000000000, 0.0011375000000000, 0.0002052200000000 ] - [ -0.1531584100000000, 0.0085057600000000, -0.0027031500000000 ] - [ 0.0161406700000000, -0.0006277000000000, -0.0000213100000000 ] - [ -0.0035766500000000, -0.0006915300000000, -0.0001005900000000 ] - [ 0.0019852500000000, -0.0007034500000000, 0.0004792300000000 ] - [ -0.0009912100000000, 0.0007011400000000, -0.0022050300000000 ] - [ 0.0016519700000000, -0.0006275400000000, 0.0012398200000000 ] - [ -0.0053558200000000, -0.0050164500000000, -0.0164079200000000 ] - [ 0.0041920600000000, 0.0020515700000000, 0.0070385900000000 ] - [ -0.0170564400000000, -0.0028326900000000, -0.0029160100000000 ] - [ 0.0063449400000000, 0.0000909800000000, 0.0002538200000000 ] - [ -0.0170492100000000, 0.0019311800000000, -0.0027144600000000 ] - [ 0.0063450900000000, -0.0009397400000000, 0.0006095200000000 ] - [ -0.0033663100000000, 0.0002115500000000, -0.0049882100000000 ] - [ 0.0022036100000000, 0.0009987400000000, 0.0050884300000000 ] - [ -0.0011945800000000, -0.0002622600000000, -0.0016081200000000 ] - [ 0.0002812000000000, 0.0004088100000000, 0.0021620400000000 ] - [ -0.0000210400000000, 0.0003905800000000, 0.0003438500000000 ] - [ 0.0007283100000000, -0.0005853500000000, 0.0008519900000000 ] - [ 0.0015820900000000, -0.0013631600000000, 0.0002902900000000 ] - [ -0.0009744000000000, 0.0007883600000000, 0.0004762800000000 ] - [ 0.0183577400000000, -0.0060699300000000, -0.0145550100000000 ] - [ 0.0160046700000000, 0.0070173600000000, 0.0121590100000000 ] - [ 0.0007375000000000, 0.0015322800000000, -0.0007414700000000 ] - [ 0.0001805600000000, -0.0018130200000000, 0.0004418400000000 ] - [ -0.0065048600000000, 0.0038671500000000, 0.0139973000000000 ] - [ 0.0043103800000000, -0.0005820200000000, -0.0021214600000000 ] - [ -0.0005907400000000, -0.0002496400000000, 0.0001974500000000 ] - [ 0.0002501700000000, -0.0006216900000000, -0.0007454700000000 ] - [ 0.0007953200000000, 0.0029685100000000, 0.0009592200000000 ] - [ 0.0012374000000000, -0.0029714600000000, -0.0002718300000000 ] - [ 0.0338587400000000, -0.0322048200000000, 0.0041061700000000 ] - [ 0.0257290500000000, 0.0164611700000000, 0.0031142100000000 ] - [ 0.0018557500000000, 0.0015722300000000, 0.0000657600000000 ] - [ -0.0007130000000000, -0.0009016400000000, -0.0007073800000000 ] - [ 0.0245087700000000, 0.0096296900000000, -0.0047040800000000 ] - [ -0.0102476500000000, 0.0027573500000000, -0.0044270800000000 ] - [ 0.0008083500000000, 0.0009232400000000, -0.0001220800000000 ] - [ 0.0003898500000000, -0.0000726000000000, -0.0007633200000000 ] - [ 0.0026626200000000, 0.0011193600000000, 0.0006887800000000 ] - [ -0.0009374200000000, -0.0001728900000000, -0.0013989300000000 ] - [ -0.0025547600000000, 0.0000227100000000, 0.0065009200000000 ] - [ -0.0027741300000000, -0.0009557400000000, -0.0058346200000000 ] - [ 0.0002721900000000, -0.0004518700000000, 0.0008479000000000 ] - [ 0.0003357800000000, 0.0000765000000000, -0.0005217900000000 ] - [ 0.0019497900000000, -0.0024128000000000, -0.0011472800000000 ] - [ -0.0010651800000000, 0.0000767200000000, -0.0003973700000000 ] - [ 0.0182938300000000, -0.0000879600000000, -0.0041527100000000 ] - [ -0.0081260100000000, -0.0026420100000000, 0.0018425600000000 ] - [ -0.0014559600000000, -0.0008853400000000, 0.0036027200000000 ] - [ -0.0016691400000000, -0.0000180200000000, -0.0026424100000000 ] - [ -0.0004979700000000, 0.0004043800000000, 0.0006695300000000 ] - [ -0.0004961700000000, 0.0005046500000000, 0.0000470400000000 ] - [ -0.0010484700000000, 0.0040418500000000, 0.0053321700000000 ] - [ -0.0029776000000000, -0.0032339900000000, -0.0030314400000000 ] - [ 0.0004513900000000, -0.0024640100000000, 0.0015785800000000 ] - [ -0.0012422000000000, 0.0011782200000000, -0.0016901300000000 ] - [ 0.0008449500000000, 0.0006920000000000, -0.0000316600000000 ] - [ -0.0003467200000000, 0.0007861500000000, -0.0017027400000000 ] - [ -0.0006289200000000, 0.0016838400000000, 0.0006944000000000 ] - [ 0.0009691200000000, -0.0001436500000000, -0.0019082500000000 ] - [ 0.0023115700000000, 0.0000169100000000, -0.0002334900000000 ] - [ -0.0016545000000000, 0.0007360400000000, -0.0002189700000000 ] - [ 0.0001492200000000, 0.0008684700000000, 0.0008387000000000 ] - [ -0.0002688000000000, 0.0003901600000000, -0.0002678900000000 ] - [ 0.0076748500000000, 0.0043764000000000, 0.0042510400000000 ] - [ -0.0145112200000000, -0.0034701200000000, -0.0050498000000000 ] - [ 0.0005120900000000, -0.0009635800000000, 0.0003596000000000 ] - [ -0.0006351000000000, 0.0001984100000000, 0.0000335700000000 ] - [ -0.0008008700000000, -0.0035925800000000, 0.0011161000000000 ] - [ -0.0018333700000000, 0.0027721700000000, -0.0015510100000000 ] - [ -0.0032122500000000, 0.0081555200000000, 0.0042718300000000 ] - [ -0.0030909700000000, -0.0041403600000000, -0.0048183300000000 ] - [ 0.0036375300000000, -0.0007700400000000, -0.0002010200000000 ] - [ -0.0020610500000000, 0.0012450600000000, -0.0000487300000000 ] - [ 0.0000562000000000, 0.0006995300000000, 0.0006846300000000 ] - [ -0.0007598100000000, 0.0008907900000000, 0.0006335500000000 ] - [ 0.0007837700000000, 0.0009409300000000, -0.0001640500000000 ] - [ -0.0007269600000000, 0.0006407700000000, -0.0000777600000000 ] - [ 0.0146473900000000, -0.0019084000000000, -0.0014588000000000 ] - [ -0.0053125200000000, 0.0007922900000000, -0.0001420300000000 ] - [ 0.0134137000000000, -0.0036975500000000, 0.0009660000000000 ] - [ -0.0033600500000000, -0.0001320100000000, 0.0008217000000000 ] - [ 0.0013735700000000, -0.0001827000000000, 0.0001213200000000 ] - [ -0.0007370200000000, 0.0010665000000000, 0.0003542800000000 ] - [ 0.0215107100000000, -0.0080753100000000, -0.0025312700000000 ] - [ -0.0084034900000000, -0.0025199600000000, -0.0007443500000000 ] - [ 0.0005721900000000, -0.0019885500000000, 0.0013389800000000 ] - [ -0.0014039900000000, 0.0001669300000000, 0.0004426500000000 ] - [ 0.0196123400000000, 0.0065966000000000, 0.0053099400000000 ] - [ -0.0089617200000000, 0.0011108900000000, 0.0008597200000000 ] - [ 0.0010340900000000, 0.0014649300000000, -0.0003040700000000 ] - [ -0.0017709300000000, -0.0006566600000000, 0.0005930800000000 ] - [ 0.0002143300000000, 0.0005360900000000, 0.0004667900000000 ] - [ -0.0010731800000000, 0.0004083500000000, -0.0005765200000000 ] - [ 0.0015382300000000, 0.0011678200000000, -0.0013849900000000 ] - [ -0.0013844200000000, -0.0004250500000000, -0.0001341400000000 ]- atom: 17 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ 0.0013058800000000, 0.0002189700000000, -0.0011946200000000 ] - [ -0.0010866000000000, 0.0000908100000000, 0.0004604800000000 ] - [ 0.0002535600000000, 0.0003275800000000, -0.0000277300000000 ] - [ -0.0000942300000000, 0.0003637100000000, 0.0002237200000000 ] - [ 0.0002224400000000, 0.0023683700000000, -0.0011295300000000 ] - [ -0.0007447700000000, -0.0002356500000000, 0.0003236200000000 ] - [ 0.0011645800000000, -0.0011498500000000, -0.0017243600000000 ] - [ -0.0020235700000000, 0.0006481600000000, 0.0007189100000000 ] - [ -0.0004658200000000, 0.0005376000000000, -0.0000285400000000 ] - [ 0.0001368500000000, -0.0007997700000000, -0.0004458300000000 ] - [ -0.0021498600000000, -0.0015899600000000, 0.0023221100000000 ] - [ -0.0017368800000000, 0.0012240300000000, -0.0043803700000000 ] - [ -0.0079892000000000, -0.0071124100000000, 0.0025879200000000 ] - [ -0.0098774400000000, 0.0085452200000000, -0.0057117400000000 ] - [ -0.0004005800000000, 0.0014907900000000, -0.0000222200000000 ] - [ 0.0001574800000000, -0.0016137200000000, 0.0000522300000000 ] - [ 0.1527202600000000, -0.0095751300000000, 0.0042423100000000 ] - [ -0.0169185500000000, -0.0001052300000000, 0.0006171300000000 ] - [ 0.0027899400000000, -0.0000207000000000, 0.0007250500000000 ] - [ -0.0027860600000000, -0.0000092200000000, 0.0001399300000000 ] - [ 0.0018032100000000, 0.0000226800000000, 0.0015942000000000 ] - [ -0.0008709600000000, 0.0013529400000000, -0.0018563700000000 ] - [ 0.0062746700000000, 0.0057637700000000, 0.0158717300000000 ] - [ -0.0034477800000000, -0.0013144000000000, -0.0075874900000000 ] - [ 0.0178485900000000, 0.0021671200000000, 0.0023429600000000 ] - [ -0.0055592500000000, -0.0008322100000000, -0.0008943700000000 ] - [ 0.0178562200000000, -0.0026944500000000, 0.0021229600000000 ] - [ -0.0055587000000000, 0.0002474400000000, -0.0012554900000000 ] - [ 0.0025995800000000, 0.0005017700000000, 0.0056006900000000 ] - [ -0.0030283400000000, -0.0002771600000000, -0.0044934800000000 ] - [ 0.0004096100000000, 0.0009805800000000, 0.0022270100000000 ] - [ -0.0010834100000000, 0.0003103400000000, -0.0015501400000000 ] - [ 0.0004267300000000, -0.0007289100000000, 0.0001960900000000 ] - [ -0.0003237300000000, 0.0002544000000000, -0.0003381300000000 ] - [ -0.0011761000000000, 0.0010269300000000, 0.0002525500000000 ] - [ 0.0013775100000000, -0.0011377800000000, 0.0000320900000000 ] - [ -0.0187383500000000, 0.0063127900000000, 0.0139553400000000 ] - [ -0.0164097200000000, -0.0067658100000000, -0.0128057300000000 ] - [ -0.0011525200000000, -0.0011936700000000, 0.0002032300000000 ] - [ -0.0005783500000000, 0.0021563700000000, -0.0009812200000000 ] - [ 0.0060032800000000, -0.0042043300000000, -0.0147916900000000 ] - [ -0.0047173500000000, 0.0002427600000000, 0.0016235900000000 ] - [ 0.0001840900000000, -0.0000853500000000, -0.0007396700000000 ] - [ -0.0006559800000000, 0.0002888300000000, 0.0002162700000000 ] - [ -0.0003775800000000, -0.0026376800000000, -0.0004315100000000 ] - [ -0.0008417600000000, 0.0033160500000000, 0.0008112900000000 ] - [ -0.0338190100000000, 0.0330551100000000, -0.0036019100000000 ] - [ -0.0251908100000000, -0.0158242900000000, -0.0026324200000000 ] - [ -0.0008602400000000, -0.0021641200000000, -0.0008084000000000 ] - [ 0.0017030800000000, 0.0003195900000000, -0.0000345400000000 ] - [ -0.0227421600000000, -0.0092987700000000, 0.0036004900000000 ] - [ 0.0112685900000000, -0.0033848700000000, 0.0037076000000000 ] - [ 0.0001774700000000, -0.0003462600000000, -0.0006104600000000 ] - [ 0.0006086100000000, 0.0006595100000000, 0.0000194600000000 ] - [ -0.0016881900000000, -0.0005225000000000, -0.0014165900000000 ] - [ 0.0019302000000000, 0.0007535000000000, 0.0006512200000000 ] - [ 0.0033226700000000, -0.0006097300000000, -0.0060518900000000 ] - [ 0.0035451400000000, 0.0003733400000000, 0.0062802300000000 ] - [ 0.0005008800000000, -0.0001470400000000, -0.0004228800000000 ] - [ 0.0004350200000000, -0.0006732700000000, 0.0009489200000000 ] - [ -0.0012192800000000, 0.0011358100000000, -0.0002378500000000 ] - [ 0.0018102700000000, -0.0013483100000000, -0.0009914000000000 ] - [ -0.0178981700000000, -0.0008285900000000, 0.0026114500000000 ] - [ 0.0088684600000000, 0.0013361900000000, -0.0032025700000000 ] - [ 0.0004521100000000, 0.0014715300000000, -0.0028858400000000 ] - [ 0.0007603100000000, 0.0006142300000000, 0.0034427300000000 ] - [ -0.0004973700000000, 0.0001799100000000, 0.0000699800000000 ] - [ -0.0004954200000000, 0.0000792300000000, 0.0006964600000000 ] - [ 0.0011245900000000, -0.0050726400000000, -0.0056446900000000 ] - [ 0.0030219400000000, 0.0022080700000000, 0.0027497100000000 ] - [ -0.0003847700000000, 0.0014382500000000, -0.0018668800000000 ] - [ 0.0013022000000000, -0.0022111900000000, 0.0014103700000000 ] - [ -0.0001108000000000, 0.0005822600000000, -0.0013597300000000 ] - [ 0.0010941000000000, 0.0004767300000000, 0.0003291400000000 ] - [ 0.0013640300000000, -0.0004119500000000, -0.0020889000000000 ] - [ -0.0002126100000000, 0.0014287400000000, 0.0005345900000000 ] - [ -0.0023817000000000, 0.0010136000000000, 0.0005145700000000 ] - [ 0.0015907300000000, 0.0002936200000000, 0.0005194200000000 ] - [ -0.0002160200000000, 0.0001569200000000, -0.0005550000000000 ] - [ 0.0002045200000000, 0.0006386900000000, 0.0005623600000000 ] - [ -0.0089216100000000, -0.0052540700000000, -0.0035337500000000 ] - [ 0.0142895400000000, 0.0023808000000000, 0.0052602200000000 ] - [ -0.0005823200000000, -0.0000624500000000, -0.0000749400000000 ] - [ 0.0005732600000000, -0.0012314000000000, 0.0002502000000000 ] - [ 0.0000197900000000, 0.0030201000000000, -0.0015476500000000 ] - [ 0.0010779400000000, -0.0033693300000000, 0.0011189400000000 ] - [ 0.0024481100000000, -0.0088128000000000, -0.0047196900000000 ] - [ 0.0023428300000000, 0.0035139500000000, 0.0043872600000000 ] - [ -0.0044391100000000, 0.0020341700000000, 0.0016489100000000 ] - [ 0.0013379700000000, 0.0000334600000000, 0.0014204500000000 ] - [ -0.0007966100000000, 0.0005724600000000, 0.0007055500000000 ] - [ 0.0000246100000000, 0.0003799000000000, 0.0007532200000000 ] - [ -0.0007211600000000, 0.0000770900000000, -0.0001197500000000 ] - [ 0.0007949100000000, 0.0003843200000000, -0.0002089900000000 ] - [ -0.0145542300000000, 0.0030047300000000, 0.0013363600000000 ] - [ 0.0053645300000000, 0.0002337500000000, -0.0001653000000000 ] - [ -0.0125326800000000, 0.0041541000000000, -0.0003335900000000 ] - [ 0.0041392100000000, 0.0007332300000000, -0.0004184900000000 ] - [ -0.0006003400000000, 0.0007829600000000, 0.0002994200000000 ] - [ 0.0015115100000000, -0.0004809300000000, 0.0000657700000000 ] - [ -0.0213588200000000, 0.0059701800000000, 0.0033133900000000 ] - [ 0.0076792300000000, 0.0012791500000000, 0.0021683400000000 ] - [ -0.0013083700000000, 0.0007169000000000, 0.0000470900000000 ] - [ 0.0006647700000000, -0.0014465500000000, 0.0009462600000000 ] - [ -0.0209219300000000, -0.0076933500000000, -0.0049701700000000 ] - [ 0.0079869500000000, -0.0016714800000000, -0.0000947200000000 ] - [ -0.0020311700000000, -0.0020520200000000, 0.0010468100000000 ] - [ 0.0007867900000000, 0.0000644500000000, 0.0001518300000000 ] - [ -0.0009872200000000, 0.0000567100000000, -0.0008909500000000 ] - [ 0.0003042800000000, 0.0001841400000000, 0.0001631200000000 ] - [ -0.0023148200000000, -0.0005702200000000, 0.0009570000000000 ] - [ 0.0006147800000000, 0.0010200800000000, -0.0002720500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002371000000000, -0.0028315200000000, 0.0010868500000000 ] - [ -0.0002021000000000, -0.0011159400000000, 0.0003770000000000 ] - [ 0.0000926100000000, 0.0021189900000000, 0.0000048800000000 ] - [ 0.0002131300000000, 0.0014809200000000, 0.0000061900000000 ] - [ -0.0015183900000000, 0.0049917300000000, -0.0028516900000000 ] - [ 0.0005375600000000, -0.0000478200000000, -0.0002421600000000 ] - [ 0.0013600400000000, 0.0040503100000000, 0.0033969900000000 ] - [ -0.0009999600000000, 0.0006471000000000, 0.0003448300000000 ] - [ -0.0004402000000000, 0.0015219600000000, 0.0000854600000000 ] - [ 0.0004099300000000, 0.0015525500000000, 0.0003487100000000 ] - [ 0.0018440800000000, -0.0020558900000000, -0.0027695500000000 ] - [ -0.0028687100000000, -0.0022971000000000, -0.0045581600000000 ] - [ 0.0063136600000000, -0.0025123700000000, -0.0028315900000000 ] - [ -0.0103752800000000, 0.0000747200000000, -0.0033089300000000 ] - [ -0.0004260400000000, 0.0019700800000000, 0.0004196900000000 ] - [ 0.0005251000000000, 0.0019746400000000, 0.0005672300000000 ] - [ 0.0083746000000000, -0.1587309500000000, 0.0010490100000000 ] - [ -0.0006445500000000, -0.0094583100000000, -0.0018857600000000 ] - [ -0.0007326500000000, 0.0087122000000000, 0.0008554000000000 ] - [ -0.0007448600000000, 0.0044822300000000, 0.0007364600000000 ] - [ 0.0007384800000000, 0.0049504200000000, -0.0017057000000000 ] - [ -0.0005927300000000, 0.0042524400000000, -0.0012145000000000 ] - [ -0.0050052100000000, -0.0029737200000000, 0.0084943900000000 ] - [ 0.0020747700000000, -0.0040852800000000, 0.0032606900000000 ] - [ -0.0019203800000000, 0.0219289800000000, 0.0149206900000000 ] - [ 0.0009921700000000, 0.0017649100000000, -0.0003404900000000 ] - [ 0.0029241200000000, 0.0220918300000000, -0.0173893100000000 ] - [ -0.0000611200000000, 0.0017525400000000, -0.0022264700000000 ] - [ -0.0002528600000000, -0.0030569100000000, 0.0034595800000000 ] - [ -0.0010409800000000, -0.0019886500000000, 0.0024283000000000 ] - [ 0.0002270600000000, 0.0042145600000000, -0.0011048400000000 ] - [ -0.0004474600000000, 0.0035895500000000, -0.0007086100000000 ] - [ 0.0007434500000000, 0.0010869000000000, 0.0030440400000000 ] - [ -0.0000352600000000, 0.0008273600000000, -0.0005728100000000 ] - [ -0.0005544500000000, 0.0011049700000000, -0.0021562400000000 ] - [ 0.0008631200000000, -0.0002212100000000, 0.0017820100000000 ] - [ -0.0159321500000000, -0.0016280800000000, 0.0117679100000000 ] - [ 0.0199289300000000, -0.0036555000000000, 0.0111732000000000 ] - [ 0.0018280000000000, 0.0044575100000000, -0.0008372300000000 ] - [ -0.0024406500000000, 0.0044340900000000, -0.0016779600000000 ] - [ 0.0025357800000000, -0.0367927200000000, -0.0091682900000000 ] - [ -0.0009292800000000, -0.0032014200000000, 0.0011187800000000 ] - [ -0.0004639900000000, 0.0039288800000000, -0.0000401200000000 ] - [ -0.0003765300000000, 0.0025161600000000, -0.0003453500000000 ] - [ 0.0028257900000000, 0.0055125300000000, -0.0006295700000000 ] - [ -0.0024989900000000, 0.0048930800000000, -0.0001597800000000 ] - [ -0.0334914700000000, 0.0020763900000000, 0.0118756900000000 ] - [ 0.0260911200000000, -0.0010462700000000, 0.0093814200000000 ] - [ 0.0018432600000000, -0.0055148200000000, 0.0010909900000000 ] - [ -0.0007283300000000, -0.0023828500000000, -0.0001245800000000 ] - [ 0.0092507000000000, 0.0257726500000000, -0.0085894700000000 ] - [ 0.0080375700000000, 0.0016332700000000, -0.0002584100000000 ] - [ 0.0001320600000000, -0.0005603000000000, 0.0001633600000000 ] - [ 0.0000326100000000, -0.0000282600000000, -0.0015265700000000 ] - [ 0.0004048900000000, -0.0006962200000000, -0.0017890800000000 ] - [ 0.0014314700000000, -0.0000937700000000, 0.0004215300000000 ] - [ 0.0025714900000000, 0.0045517600000000, -0.0034794700000000 ] - [ -0.0022113100000000, 0.0053432800000000, -0.0038821200000000 ] - [ -0.0000971400000000, -0.0031437900000000, 0.0006288100000000 ] - [ 0.0004179800000000, -0.0029519500000000, 0.0008055900000000 ] - [ -0.0012846400000000, -0.0062050600000000, 0.0005371400000000 ] - [ 0.0012447500000000, -0.0026411300000000, -0.0004467700000000 ] - [ -0.0011040600000000, 0.0166486000000000, -0.0066556100000000 ] - [ -0.0064548600000000, 0.0007995100000000, -0.0002109200000000 ] - [ -0.0001842200000000, 0.0034608600000000, -0.0015030500000000 ] - [ 0.0007308200000000, 0.0079960100000000, 0.0012799100000000 ] - [ -0.0006027500000000, -0.0019204500000000, 0.0011017600000000 ] - [ -0.0006328800000000, -0.0018898100000000, 0.0008220300000000 ] - [ 0.0032807000000000, -0.0023341700000000, -0.0047842800000000 ] - [ -0.0036894000000000, -0.0018137400000000, -0.0033408500000000 ] - [ -0.0024389000000000, -0.0035480400000000, 0.0019405600000000 ] - [ 0.0014338800000000, -0.0027232800000000, 0.0014359900000000 ] - [ 0.0006328700000000, 0.0000104700000000, -0.0017594600000000 ] - [ 0.0010552000000000, -0.0005298200000000, 0.0001727900000000 ] - [ 0.0006086800000000, -0.0001078000000000, -0.0007936100000000 ] - [ -0.0003230700000000, 0.0002099100000000, -0.0021059600000000 ] - [ 0.0002173400000000, 0.0005382000000000, -0.0043216700000000 ] - [ -0.0001258600000000, 0.0009850800000000, -0.0003607900000000 ] - [ 0.0001511900000000, -0.0016224900000000, 0.0026431800000000 ] - [ -0.0000435400000000, -0.0004030300000000, 0.0004858900000000 ] - [ 0.0040454000000000, 0.0161991800000000, -0.0039928900000000 ] - [ -0.0030228100000000, 0.0073222000000000, -0.0022445900000000 ] - [ 0.0000865900000000, -0.0037842400000000, 0.0005397500000000 ] - [ 0.0005191600000000, -0.0035522500000000, 0.0003475000000000 ] - [ -0.0026714500000000, -0.0037448800000000, 0.0012421200000000 ] - [ 0.0023195900000000, -0.0038955500000000, 0.0009473300000000 ] - [ 0.0038997300000000, -0.0008441100000000, -0.0047996800000000 ] - [ -0.0052396500000000, -0.0015498400000000, -0.0049163200000000 ] - [ -0.0010281200000000, 0.0091105500000000, -0.0003570300000000 ] - [ 0.0002736300000000, 0.0029921000000000, -0.0007836700000000 ] - [ -0.0005395200000000, -0.0016593200000000, 0.0014234800000000 ] - [ -0.0003489200000000, -0.0013293000000000, 0.0012942800000000 ] - [ 0.0002652900000000, -0.0031717100000000, 0.0004337000000000 ] - [ 0.0001686600000000, -0.0013070600000000, 0.0000356200000000 ] - [ -0.0005384300000000, 0.0212108500000000, -0.0027044100000000 ] - [ 0.0003457600000000, 0.0024948000000000, -0.0009160300000000 ] - [ -0.0028779100000000, 0.0250156000000000, -0.0014053100000000 ] - [ 0.0003442200000000, 0.0027806600000000, 0.0002412300000000 ] - [ 0.0005989500000000, -0.0036414500000000, -0.0005939900000000 ] - [ 0.0008250900000000, -0.0018601600000000, 0.0000451100000000 ] - [ -0.0076979000000000, 0.0185293300000000, 0.0036876100000000 ] - [ -0.0072443300000000, 0.0021674700000000, 0.0024653500000000 ] - [ -0.0014250800000000, -0.0054239900000000, -0.0000117500000000 ] - [ 0.0006786200000000, -0.0027919800000000, 0.0001137300000000 ] - [ 0.0046732400000000, 0.0201391900000000, 0.0067729100000000 ] - [ 0.0058946500000000, 0.0014297300000000, 0.0010386700000000 ] - [ 0.0011941200000000, -0.0060341600000000, -0.0001308900000000 ] - [ -0.0013017400000000, -0.0024400700000000, -0.0003050500000000 ] - [ -0.0012988400000000, -0.0022554700000000, -0.0029406500000000 ] - [ -0.0004427400000000, -0.0012064200000000, -0.0003443200000000 ] - [ 0.0002095800000000, 0.0012303700000000, 0.0047507400000000 ] - [ -0.0004314700000000, 0.0017702200000000, 0.0002103200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003945700000000, 0.0033124600000000, -0.0008249400000000 ] - [ 0.0003564800000000, 0.0015969700000000, -0.0001276400000000 ] - [ 0.0000605700000000, -0.0016394900000000, 0.0002501300000000 ] - [ -0.0000593100000000, -0.0010012100000000, 0.0002495100000000 ] - [ 0.0013762100000000, -0.0045111500000000, 0.0026230100000000 ] - [ -0.0006964000000000, 0.0005344800000000, -0.0000145200000000 ] - [ -0.0015006100000000, -0.0035670400000000, -0.0036142000000000 ] - [ 0.0008467800000000, -0.0001763200000000, -0.0006006000000000 ] - [ 0.0002892200000000, -0.0020018500000000, -0.0003442800000000 ] - [ -0.0005668100000000, -0.0020308400000000, -0.0006095300000000 ] - [ -0.0019918700000000, 0.0015759400000000, 0.0025106900000000 ] - [ 0.0027056200000000, 0.0018137100000000, 0.0042915000000000 ] - [ -0.0061758600000000, 0.0020783200000000, 0.0031009600000000 ] - [ 0.0105624900000000, -0.0005144900000000, 0.0035894800000000 ] - [ 0.0005767900000000, -0.0024514000000000, -0.0001608200000000 ] - [ -0.0003687400000000, -0.0024523300000000, -0.0003109100000000 ] - [ -0.0097018800000000, 0.1575505000000000, 0.0010222600000000 ] - [ -0.0001259300000000, 0.0087498400000000, 0.0025279500000000 ] - [ -0.0000611000000000, -0.0094330600000000, -0.0002305500000000 ] - [ -0.0000500200000000, -0.0052042900000000, -0.0001176200000000 ] - [ 0.0000576200000000, -0.0042313200000000, 0.0011032000000000 ] - [ 0.0013861800000000, -0.0035282500000000, 0.0006033300000000 ] - [ 0.0057896300000000, 0.0036160800000000, -0.0091638500000000 ] - [ -0.0012851000000000, 0.0047790600000000, -0.0038848700000000 ] - [ 0.0027307100000000, -0.0228037900000000, -0.0157338100000000 ] - [ -0.0001947500000000, -0.0024722900000000, -0.0002839900000000 ] - [ -0.0021044400000000, -0.0226414400000000, 0.0165819400000000 ] - [ 0.0008590200000000, -0.0024849000000000, 0.0016091800000000 ] - [ -0.0005379600000000, 0.0037945200000000, -0.0028585100000000 ] - [ 0.0002381800000000, 0.0027210000000000, -0.0018207100000000 ] - [ -0.0010182800000000, -0.0035077900000000, 0.0017158300000000 ] - [ -0.0003508000000000, -0.0028812800000000, 0.0013250100000000 ] - [ -0.0003404200000000, -0.0014151800000000, -0.0025182800000000 ] - [ 0.0004441300000000, -0.0011554900000000, 0.0011020800000000 ] - [ 0.0009614900000000, -0.0014466800000000, 0.0026750700000000 ] - [ -0.0004623100000000, -0.0001259100000000, -0.0012572300000000 ] - [ 0.0155961600000000, 0.0019510000000000, -0.0123518900000000 ] - [ -0.0203903900000000, 0.0040005700000000, -0.0117541100000000 ] - [ -0.0022200400000000, -0.0041230700000000, 0.0002937700000000 ] - [ 0.0020161500000000, -0.0041032400000000, 0.0011319600000000 ] - [ -0.0029751800000000, 0.0364636400000000, 0.0084536000000000 ] - [ 0.0005451300000000, 0.0028731100000000, -0.0016733700000000 ] - [ 0.0000599000000000, -0.0042656200000000, -0.0004815500000000 ] - [ -0.0000300700000000, -0.0028563500000000, -0.0001905900000000 ] - [ -0.0024410500000000, -0.0051867900000000, 0.0011645800000000 ] - [ 0.0029259800000000, -0.0045558000000000, 0.0007037600000000 ] - [ 0.0336619900000000, -0.0019281900000000, -0.0111947500000000 ] - [ -0.0255663800000000, 0.0013533500000000, -0.0088189000000000 ] - [ -0.0008645700000000, 0.0049414300000000, -0.0018349700000000 ] - [ 0.0017301800000000, 0.0017955500000000, -0.0006126500000000 ] - [ -0.0073405600000000, -0.0254047100000000, 0.0073797500000000 ] - [ -0.0070490900000000, -0.0021923600000000, -0.0005205700000000 ] - [ 0.0008581300000000, 0.0011366300000000, -0.0009053400000000 ] - [ 0.0009667400000000, 0.0006080200000000, 0.0007872400000000 ] - [ 0.0005922100000000, 0.0013016100000000, 0.0010590500000000 ] - [ -0.0004355700000000, 0.0006862300000000, -0.0011561700000000 ] - [ -0.0018051200000000, -0.0051489900000000, 0.0039169500000000 ] - [ 0.0029897300000000, -0.0059384200000000, 0.0043143300000000 ] - [ 0.0008669500000000, 0.0025488700000000, -0.0002004900000000 ] - [ 0.0003594300000000, 0.0023618900000000, -0.0003757600000000 ] - [ 0.0020356300000000, 0.0049450400000000, -0.0019229900000000 ] - [ -0.0005141000000000, 0.0013659000000000, -0.0009375000000000 ] - [ 0.0012835700000000, -0.0171005000000000, 0.0047196900000000 ] - [ 0.0071887600000000, -0.0020727000000000, -0.0011814000000000 ] - [ -0.0008173600000000, -0.0028848000000000, 0.0022642200000000 ] - [ -0.0016987600000000, -0.0074064000000000, -0.0005160500000000 ] - [ -0.0003898600000000, 0.0025085500000000, -0.0003608500000000 ] - [ -0.0003651700000000, 0.0024761400000000, -0.0000866500000000 ] - [ -0.0032243100000000, 0.0012920900000000, 0.0044976000000000 ] - [ 0.0037474000000000, 0.0007702400000000, 0.0030495400000000 ] - [ 0.0024941000000000, 0.0025213400000000, -0.0022207500000000 ] - [ -0.0013643400000000, 0.0017015600000000, -0.0017213100000000 ] - [ 0.0001031100000000, 0.0012561200000000, 0.0003735300000000 ] - [ -0.0003150500000000, 0.0017920600000000, -0.0015592500000000 ] - [ 0.0001196400000000, 0.0013932400000000, -0.0005843100000000 ] - [ 0.0010644500000000, 0.0010751500000000, 0.0007230500000000 ] - [ -0.0002842200000000, 0.0004840200000000, 0.0046201700000000 ] - [ 0.0000583100000000, 0.0000405300000000, 0.0006506800000000 ] - [ -0.0002165100000000, 0.0026535500000000, -0.0023452300000000 ] - [ -0.0000213000000000, 0.0014390500000000, -0.0001982100000000 ] - [ -0.0042864600000000, -0.0170524400000000, 0.0043203000000000 ] - [ 0.0029788300000000, -0.0083266000000000, 0.0025190800000000 ] - [ -0.0001480500000000, 0.0027590600000000, -0.0002590700000000 ] - [ -0.0005907600000000, 0.0025216100000000, -0.0000649100000000 ] - [ 0.0019192100000000, 0.0031623700000000, -0.0016771400000000 ] - [ -0.0031010900000000, 0.0032996400000000, -0.0013816300000000 ] - [ -0.0046401600000000, 0.0003078600000000, 0.0043568900000000 ] - [ 0.0044453200000000, 0.0009682500000000, 0.0044802900000000 ] - [ 0.0002833200000000, -0.0078421700000000, 0.0017609300000000 ] - [ -0.0010129500000000, -0.0017215200000000, 0.0021780400000000 ] - [ -0.0001957800000000, 0.0029350800000000, -0.0000408900000000 ] - [ -0.0003880800000000, 0.0026038500000000, 0.0000937400000000 ] - [ -0.0002002300000000, 0.0042033900000000, -0.0007282000000000 ] - [ -0.0001017500000000, 0.0023351100000000, -0.0003222100000000 ] - [ 0.0006732000000000, -0.0199422300000000, 0.0027547900000000 ] - [ -0.0002935100000000, -0.0014561100000000, 0.0006389900000000 ] - [ 0.0039158400000000, -0.0249320300000000, 0.0025077000000000 ] - [ 0.0004188100000000, -0.0022017900000000, 0.0001844200000000 ] - [ 0.0001711100000000, 0.0042287900000000, 0.0010046900000000 ] - [ -0.0000529100000000, 0.0024554200000000, 0.0003770700000000 ] - [ 0.0076043300000000, -0.0202302700000000, -0.0027201200000000 ] - [ 0.0065206500000000, -0.0034536000000000, -0.0010870600000000 ] - [ 0.0006755200000000, 0.0041463600000000, 0.0014052100000000 ] - [ -0.0014103800000000, 0.0015241400000000, 0.0012735800000000 ] - [ -0.0062813200000000, -0.0214253200000000, -0.0066753100000000 ] - [ -0.0068898600000000, -0.0020183800000000, -0.0002991900000000 ] - [ -0.0021721500000000, 0.0054387900000000, 0.0008803500000000 ] - [ 0.0003036500000000, 0.0018579200000000, 0.0010493700000000 ] - [ 0.0005292600000000, 0.0028475900000000, 0.0025309300000000 ] - [ -0.0003306000000000, 0.0017950300000000, -0.0000770600000000 ] - [ -0.0009800100000000, -0.0006271400000000, -0.0051554300000000 ] - [ -0.0003407200000000, -0.0011742700000000, -0.0006303000000000 ]- atom: 17 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ 0.0012860400000000, 0.0003332200000000, 0.0042437600000000 ] - [ -0.0006710700000000, -0.0001435700000000, 0.0030336600000000 ] - [ 0.0002793600000000, 0.0005344900000000, 0.0004632800000000 ] - [ -0.0000958800000000, 0.0004652300000000, 0.0004907200000000 ] - [ 0.0014519300000000, -0.0043849200000000, 0.0005514000000000 ] - [ -0.0004271100000000, -0.0002883000000000, 0.0001776700000000 ] - [ 0.0027294800000000, 0.0050369100000000, -0.0006976000000000 ] - [ -0.0012540900000000, 0.0008541400000000, 0.0003718700000000 ] - [ -0.0007314300000000, 0.0006295600000000, 0.0001516700000000 ] - [ 0.0003637600000000, 0.0002067400000000, -0.0000318200000000 ] - [ -0.0026048500000000, -0.0016506200000000, 0.0020135300000000 ] - [ 0.0019704600000000, -0.0015043500000000, 0.0004218600000000 ] - [ -0.0056464400000000, -0.0056650700000000, -0.0022972100000000 ] - [ 0.0020748800000000, 0.0004362500000000, -0.0085672100000000 ] - [ -0.0001085000000000, 0.0009994200000000, -0.0005043200000000 ] - [ 0.0001199000000000, -0.0005059200000000, -0.0006138300000000 ] - [ 0.0572707500000000, -0.0039195400000000, -0.1381838800000000 ] - [ -0.0073074800000000, -0.0022725700000000, -0.0041874100000000 ] - [ 0.0005000200000000, 0.0002715900000000, -0.0025080200000000 ] - [ -0.0011959200000000, 0.0001706300000000, -0.0005501800000000 ] - [ -0.0007848700000000, -0.0010700000000000, 0.0006433600000000 ] - [ 0.0013100700000000, -0.0000786800000000, -0.0005230600000000 ] - [ -0.0121363100000000, 0.0106752300000000, 0.0163591300000000 ] - [ 0.0055767800000000, 0.0029633000000000, -0.0017385800000000 ] - [ 0.0051311100000000, 0.0161947300000000, 0.0051368000000000 ] - [ -0.0011225700000000, 0.0012148600000000, 0.0003626400000000 ] - [ 0.0049439700000000, -0.0153158600000000, 0.0050680200000000 ] - [ -0.0014561700000000, -0.0000961100000000, 0.0002230600000000 ] - [ -0.0040704700000000, -0.0024997200000000, 0.0104392600000000 ] - [ 0.0029460900000000, -0.0018482100000000, 0.0052953200000000 ] - [ -0.0018360600000000, 0.0019063900000000, 0.0032859900000000 ] - [ 0.0010311300000000, 0.0012737400000000, 0.0012857000000000 ] - [ 0.0007203800000000, 0.0008304600000000, 0.0040463400000000 ] - [ 0.0002234200000000, -0.0010812900000000, 0.0034547300000000 ] - [ -0.0011130400000000, -0.0021224700000000, 0.0057168400000000 ] - [ 0.0016224200000000, 0.0011043300000000, 0.0046882300000000 ] - [ -0.0200796700000000, 0.0055206200000000, 0.0141756300000000 ] - [ 0.0102185600000000, 0.0004291300000000, 0.0028709400000000 ] - [ -0.0018042800000000, -0.0010095100000000, 0.0002252800000000 ] - [ 0.0011525400000000, 0.0002282100000000, -0.0001934400000000 ] - [ 0.0148443700000000, -0.0061141700000000, 0.0452177300000000 ] - [ -0.0039707300000000, -0.0007220200000000, 0.0012306200000000 ] - [ 0.0001376600000000, 0.0001847200000000, 0.0000466300000000 ] - [ -0.0004858400000000, 0.0002411700000000, 0.0001892000000000 ] - [ 0.0013663400000000, -0.0007687900000000, -0.0035072700000000 ] - [ -0.0015092900000000, 0.0010925400000000, -0.0028352800000000 ] - [ -0.0079548700000000, 0.0226658600000000, -0.0234484100000000 ] - [ -0.0150894700000000, -0.0038761400000000, -0.0128055700000000 ] - [ 0.0011560300000000, -0.0027378300000000, 0.0016579200000000 ] - [ 0.0007039900000000, -0.0004255000000000, 0.0006524200000000 ] - [ -0.0124516400000000, -0.0105998800000000, 0.0166874300000000 ] - [ 0.0035190700000000, -0.0032060000000000, 0.0049957300000000 ] - [ 0.0011277300000000, 0.0014093400000000, -0.0025882400000000 ] - [ -0.0007471300000000, 0.0004274700000000, -0.0015842500000000 ] - [ 0.0001394200000000, -0.0032001600000000, -0.0044102100000000 ] - [ -0.0003830600000000, 0.0003409600000000, -0.0020538700000000 ] - [ 0.0046816300000000, -0.0003589700000000, -0.0073696300000000 ] - [ -0.0026533300000000, -0.0004090500000000, -0.0026990000000000 ] - [ 0.0007661400000000, -0.0002509500000000, -0.0007396600000000 ] - [ -0.0001397200000000, -0.0006582700000000, -0.0002398100000000 ] - [ -0.0013367900000000, -0.0024876600000000, 0.0014508800000000 ] - [ 0.0010050400000000, -0.0013774900000000, 0.0000333000000000 ] - [ -0.0094104200000000, -0.0035363400000000, 0.0167327000000000 ] - [ 0.0057515200000000, -0.0000019100000000, -0.0002818400000000 ] - [ 0.0024973000000000, 0.0024798300000000, -0.0029300700000000 ] - [ -0.0086654700000000, 0.0014434300000000, -0.0070515600000000 ] - [ -0.0001333000000000, 0.0001651200000000, 0.0000318800000000 ] - [ -0.0009067800000000, 0.0001584200000000, 0.0002830400000000 ] - [ 0.0025817200000000, -0.0037293400000000, -0.0060659700000000 ] - [ -0.0018992500000000, -0.0011455100000000, -0.0020498100000000 ] - [ 0.0013718100000000, 0.0011757400000000, -0.0020894200000000 ] - [ -0.0007916300000000, -0.0003934700000000, -0.0004211700000000 ] - [ 0.0014207300000000, 0.0003730700000000, -0.0025941400000000 ] - [ -0.0004672200000000, 0.0017010900000000, -0.0021922000000000 ] - [ 0.0035055800000000, -0.0012543000000000, -0.0040277100000000 ] - [ -0.0016098100000000, -0.0013855700000000, -0.0026208800000000 ] - [ -0.0002457800000000, -0.0008899100000000, -0.0041743500000000 ] - [ 0.0002073900000000, 0.0010240900000000, -0.0021975500000000 ] - [ 0.0003680900000000, 0.0015363500000000, -0.0022543300000000 ] - [ -0.0003672500000000, -0.0001920000000000, -0.0010763900000000 ] - [ -0.0025790200000000, -0.0061696400000000, 0.0126999100000000 ] - [ 0.0016463900000000, -0.0012771200000000, 0.0071748700000000 ] - [ -0.0004759700000000, -0.0003263300000000, 0.0013013300000000 ] - [ 0.0002687800000000, -0.0004986800000000, 0.0010500100000000 ] - [ 0.0005517200000000, 0.0024367300000000, 0.0012118500000000 ] - [ -0.0013749600000000, 0.0005799500000000, 0.0025504400000000 ] - [ 0.0016720400000000, -0.0071388900000000, 0.0028161100000000 ] - [ 0.0005420500000000, 0.0002816900000000, 0.0060185200000000 ] - [ 0.0038789000000000, 0.0034232800000000, -0.0098198000000000 ] - [ -0.0003313000000000, 0.0009116800000000, -0.0007870600000000 ] - [ -0.0002381100000000, 0.0003840600000000, 0.0003702000000000 ] - [ -0.0005081600000000, 0.0004584800000000, 0.0003808100000000 ] - [ -0.0000137000000000, 0.0014356500000000, 0.0003591100000000 ] - [ 0.0002502000000000, 0.0005041800000000, -0.0000498800000000 ] - [ -0.0039436700000000, 0.0005086700000000, 0.0108316900000000 ] - [ 0.0025584000000000, 0.0004590100000000, 0.0000040300000000 ] - [ -0.0027706500000000, -0.0045584400000000, 0.0213166800000000 ] - [ 0.0028134800000000, 0.0012479400000000, 0.0006036100000000 ] - [ -0.0000454500000000, -0.0008976300000000, 0.0012661500000000 ] - [ 0.0010295400000000, -0.0004663300000000, 0.0003241600000000 ] - [ -0.0136572400000000, 0.0065015300000000, 0.0137632900000000 ] - [ -0.0022012400000000, 0.0011314300000000, 0.0035906700000000 ] - [ 0.0000993200000000, 0.0009882800000000, 0.0009307200000000 ] - [ -0.0005485400000000, -0.0010681800000000, 0.0011992200000000 ] - [ -0.0039129900000000, 0.0046113200000000, 0.0129220100000000 ] - [ 0.0072027500000000, -0.0006091600000000, 0.0007361600000000 ] - [ -0.0019617900000000, 0.0007685100000000, 0.0009840000000000 ] - [ 0.0005145900000000, -0.0001398600000000, 0.0004268600000000 ] - [ -0.0012009600000000, -0.0010749000000000, -0.0026959900000000 ] - [ -0.0001843100000000, 0.0002971300000000, -0.0015561000000000 ] - [ -0.0014296300000000, 0.0033169400000000, -0.0049604500000000 ] - [ -0.0000600800000000, 0.0004582800000000, -0.0024641600000000 ]- atom: 17 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ -0.0011573700000000, 0.0001423000000000, -0.0040037900000000 ] - [ 0.0008390900000000, 0.0006255700000000, -0.0027660200000000 ] - [ -0.0001277300000000, -0.0000534400000000, -0.0002044700000000 ] - [ 0.0002497300000000, 0.0000155400000000, -0.0002326200000000 ] - [ -0.0015964900000000, 0.0048463100000000, -0.0008052700000000 ] - [ 0.0002718200000000, 0.0007651500000000, -0.0004363600000000 ] - [ -0.0028675600000000, -0.0045285400000000, 0.0004396900000000 ] - [ 0.0010976300000000, -0.0003746700000000, -0.0006312800000000 ] - [ 0.0005772400000000, -0.0011124900000000, -0.0004065400000000 ] - [ -0.0005177100000000, -0.0006810700000000, -0.0002206800000000 ] - [ 0.0024610900000000, 0.0011871500000000, -0.0022640500000000 ] - [ -0.0021213500000000, 0.0010287400000000, -0.0006405200000000 ] - [ 0.0057702400000000, 0.0051519900000000, 0.0025158900000000 ] - [ -0.0019523500000000, -0.0008822400000000, 0.0088131300000000 ] - [ 0.0002641000000000, -0.0014763500000000, 0.0007552300000000 ] - [ 0.0000309500000000, 0.0000267000000000, 0.0008644400000000 ] - [ -0.0591796100000000, 0.0033135700000000, 0.1374595300000000 ] - [ 0.0065194900000000, 0.0015636500000000, 0.0047951400000000 ] - [ -0.0013001400000000, -0.0009923900000000, 0.0031106600000000 ] - [ 0.0004040100000000, -0.0008901600000000, 0.0011632600000000 ] - [ 0.0015776500000000, 0.0017759100000000, -0.0012686900000000 ] - [ -0.0005155200000000, 0.0007930400000000, -0.0000960200000000 ] - [ 0.0128042900000000, -0.0098304100000000, -0.0168477500000000 ] - [ -0.0047629000000000, -0.0022368200000000, 0.0011098600000000 ] - [ -0.0044179900000000, -0.0169427200000000, -0.0057129800000000 ] - [ 0.0019411200000000, -0.0019301400000000, -0.0009780200000000 ] - [ -0.0042192600000000, 0.0146325900000000, -0.0056125400000000 ] - [ 0.0022642500000000, -0.0006233300000000, -0.0008303200000000 ] - [ 0.0032564200000000, 0.0031741200000000, -0.0098084100000000 ] - [ -0.0037274000000000, 0.0025572100000000, -0.0046438300000000 ] - [ 0.0010394100000000, -0.0011772900000000, -0.0026558600000000 ] - [ -0.0018212500000000, -0.0005510100000000, -0.0006525800000000 ] - [ -0.0003263000000000, -0.0011837200000000, -0.0035024200000000 ] - [ 0.0001960400000000, 0.0007341400000000, -0.0029097500000000 ] - [ 0.0015127500000000, 0.0018039900000000, -0.0051798300000000 ] - [ -0.0012036900000000, -0.0014328500000000, -0.0041368400000000 ] - [ 0.0197759900000000, -0.0052992300000000, -0.0147211300000000 ] - [ -0.0104912400000000, -0.0001091100000000, -0.0033346700000000 ] - [ 0.0013910500000000, 0.0013430900000000, -0.0007511500000000 ] - [ -0.0015443200000000, 0.0000930600000000, -0.0003358900000000 ] - [ -0.0149318700000000, 0.0056789800000000, -0.0452300800000000 ] - [ 0.0035385700000000, 0.0003874400000000, -0.0017828800000000 ] - [ -0.0005404600000000, -0.0005217200000000, -0.0005848700000000 ] - [ 0.0000772500000000, -0.0005787300000000, -0.0007272700000000 ] - [ -0.0009469200000000, 0.0011114000000000, 0.0040178100000000 ] - [ 0.0019094400000000, -0.0007574500000000, 0.0033633700000000 ] - [ 0.0084858200000000, -0.0222323600000000, 0.0237077200000000 ] - [ 0.0154479700000000, 0.0042243600000000, 0.0133372300000000 ] - [ -0.0001552600000000, 0.0021505100000000, -0.0023944200000000 ] - [ 0.0002843500000000, -0.0001617200000000, -0.0013890800000000 ] - [ 0.0140362400000000, 0.0106715300000000, -0.0176131800000000 ] - [ -0.0025616600000000, 0.0026037900000000, -0.0057129100000000 ] - [ -0.0001406500000000, -0.0008092300000000, 0.0018399700000000 ] - [ 0.0017461800000000, 0.0001620600000000, 0.0008408100000000 ] - [ 0.0008447500000000, 0.0037694000000000, 0.0036514400000000 ] - [ 0.0013825300000000, 0.0002390100000000, 0.0013131900000000 ] - [ -0.0039402900000000, -0.0002150400000000, 0.0077976200000000 ] - [ 0.0034132000000000, -0.0001763300000000, 0.0030784300000000 ] - [ 0.0000066900000000, -0.0003454900000000, 0.0011572700000000 ] - [ 0.0009096100000000, 0.0000662000000000, 0.0006563600000000 ] - [ 0.0020736300000000, 0.0011964000000000, -0.0028314800000000 ] - [ -0.0002682100000000, 0.0001052500000000, -0.0014188100000000 ] - [ 0.0100392200000000, 0.0023938300000000, -0.0181948800000000 ] - [ -0.0049989500000000, -0.0012802300000000, -0.0011110000000000 ] - [ -0.0034648500000000, -0.0018893800000000, 0.0036715000000000 ] - [ 0.0076381400000000, -0.0008419800000000, 0.0077675500000000 ] - [ -0.0008571100000000, 0.0004209000000000, 0.0007108600000000 ] - [ -0.0000890800000000, 0.0004280400000000, 0.0004576500000000 ] - [ -0.0025094800000000, 0.0027149300000000, 0.0057491600000000 ] - [ 0.0019192100000000, 0.0000972900000000, 0.0017234400000000 ] - [ -0.0012984100000000, -0.0022038600000000, 0.0017882200000000 ] - [ 0.0008429800000000, -0.0006206000000000, 0.0001175900000000 ] - [ -0.0006773900000000, 0.0009091000000000, 0.0012085800000000 ] - [ 0.0011992500000000, -0.0004267500000000, 0.0008030600000000 ] - [ -0.0027536300000000, 0.0025118600000000, 0.0026310400000000 ] - [ 0.0023410400000000, 0.0026524400000000, 0.0012285900000000 ] - [ 0.0002000300000000, 0.0019453300000000, 0.0044554400000000 ] - [ -0.0002872600000000, 0.0000155000000000, 0.0024726700000000 ] - [ -0.0004330900000000, -0.0005177700000000, 0.0025238400000000 ] - [ 0.0002959000000000, 0.0012161600000000, 0.0013529100000000 ] - [ 0.0018144300000000, 0.0052196400000000, -0.0120044000000000 ] - [ -0.0016911600000000, 0.0002489500000000, -0.0068817000000000 ] - [ 0.0004085600000000, -0.0006987800000000, -0.0010068700000000 ] - [ -0.0003342900000000, -0.0005289500000000, -0.0007610100000000 ] - [ -0.0013217000000000, -0.0030172300000000, -0.0016182800000000 ] - [ 0.0005994700000000, -0.0011693600000000, -0.0029699700000000 ] - [ -0.0024368300000000, 0.0065148300000000, -0.0031872400000000 ] - [ -0.0013184600000000, -0.0008763500000000, -0.0064172200000000 ] - [ -0.0046198500000000, -0.0021404800000000, 0.0111558100000000 ] - [ -0.0003973500000000, 0.0003624800000000, 0.0021722500000000 ] - [ -0.0005002600000000, 0.0008878600000000, 0.0010179900000000 ] - [ -0.0002293200000000, 0.0008143500000000, 0.0010059100000000 ] - [ 0.0000789400000000, -0.0004028600000000, -0.0006386100000000 ] - [ -0.0001844600000000, 0.0005234100000000, -0.0002320300000000 ] - [ 0.0040962600000000, 0.0009258300000000, -0.0102953700000000 ] - [ -0.0024880200000000, 0.0005703100000000, -0.0002777300000000 ] - [ 0.0038180800000000, 0.0047126400000000, -0.0203095200000000 ] - [ -0.0020310100000000, -0.0006536000000000, -0.0001707600000000 ] - [ 0.0008172500000000, 0.0014876100000000, -0.0008350800000000 ] - [ -0.0002563600000000, 0.0010575300000000, 0.0001027800000000 ] - [ 0.0137986600000000, -0.0085385200000000, -0.0128679400000000 ] - [ 0.0014256800000000, -0.0023991700000000, -0.0021858200000000 ] - [ -0.0008308200000000, -0.0022531700000000, 0.0004558900000000 ] - [ -0.0001958400000000, -0.0002022900000000, 0.0001905300000000 ] - [ 0.0027500000000000, -0.0053985300000000, -0.0123391900000000 ] - [ -0.0082052100000000, 0.0000357700000000, -0.0000027400000000 ] - [ 0.0009683900000000, -0.0013320300000000, -0.0002428700000000 ] - [ -0.0015046200000000, -0.0004447000000000, 0.0003154200000000 ] - [ 0.0004320300000000, 0.0016734200000000, 0.0022625000000000 ] - [ -0.0005915600000000, 0.0002988300000000, 0.0011250900000000 ] - [ 0.0006777700000000, -0.0027628100000000, 0.0045431400000000 ] - [ -0.0007199800000000, 0.0001264500000000, 0.0020280100000000 ]- atom: 33 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ -0.0025944900000000, 0.0011852600000000, -0.0008848200000000 ] - [ 0.0016877300000000, 0.0000452500000000, 0.0000802200000000 ] - [ -0.0022994700000000, 0.0013751900000000, -0.0007916400000000 ] - [ 0.0011039500000000, 0.0002853300000000, 0.0002809000000000 ] - [ 0.0022941700000000, 0.0002840800000000, 0.0003570600000000 ] - [ -0.0113170400000000, 0.0006709800000000, -0.0036721000000000 ] - [ 0.0002677400000000, 0.0002606400000000, -0.0000326900000000 ] - [ -0.0005036900000000, 0.0002547800000000, -0.0002581600000000 ] - [ 0.0016012400000000, -0.0013895200000000, 0.0014518700000000 ] - [ -0.0003118800000000, 0.0039399200000000, -0.0065287300000000 ] - [ 0.0002721600000000, 0.0004668700000000, 0.0001297200000000 ] - [ -0.0004790900000000, -0.0007644400000000, -0.0004070300000000 ] - [ -0.0005797900000000, 0.0010230600000000, -0.0015392500000000 ] - [ 0.0008350100000000, -0.0010772100000000, 0.0013595500000000 ] - [ -0.0003290200000000, -0.0006171100000000, -0.0002141000000000 ] - [ 0.0004680100000000, 0.0001766400000000, 0.0004038800000000 ] - [ -0.0006227600000000, 0.0001847000000000, 0.0007841400000000 ] - [ 0.0001278200000000, -0.0005949500000000, 0.0005646600000000 ] - [ 0.0009819100000000, -0.0011152100000000, -0.0005173700000000 ] - [ -0.0015753800000000, 0.0003035700000000, 0.0013451100000000 ] - [ 0.0189523000000000, -0.0153977300000000, -0.0139745600000000 ] - [ 0.0165797300000000, 0.0205287800000000, 0.0180466200000000 ] - [ 0.0013395500000000, 0.0023839800000000, -0.0016393000000000 ] - [ 0.0007779000000000, -0.0018688700000000, 0.0013279500000000 ] - [ -0.0059108400000000, -0.0031118300000000, 0.0132048000000000 ] - [ 0.0048956600000000, 0.0003686300000000, -0.0024186600000000 ] - [ 0.0000091000000000, -0.0000951500000000, -0.0001100500000000 ] - [ 0.0008501200000000, -0.0001830100000000, -0.0004180100000000 ] - [ 0.0336174300000000, 0.0341328400000000, 0.0060792800000000 ] - [ 0.0249822200000000, -0.0253972100000000, -0.0052760000000000 ] - [ 0.0001865400000000, -0.0022722800000000, 0.0018225500000000 ] - [ 0.0006444400000000, 0.0030729300000000, -0.0011064300000000 ] - [ -0.4498891800000000, -0.0282557200000000, -0.0128018800000000 ] - [ 0.0132565500000000, 0.0002387300000000, 0.0005177500000000 ] - [ -0.0018613000000000, 0.0000499100000000, -0.0000883600000000 ] - [ 0.0018783200000000, -0.0000141200000000, 0.0003074800000000 ] - [ 0.0020176300000000, 0.0027149500000000, 0.0047001000000000 ] - [ -0.0044142800000000, -0.0049788600000000, -0.0065265500000000 ] - [ 0.0002098800000000, -0.0001999700000000, 0.0011501800000000 ] - [ -0.0006534200000000, 0.0007494100000000, -0.0017221100000000 ] - [ 0.0053645400000000, -0.0000598100000000, -0.0002427700000000 ] - [ -0.0107630600000000, -0.0003738400000000, 0.0000314600000000 ] - [ 0.0053626900000000, -0.0009266600000000, 0.0007508400000000 ] - [ -0.0107646800000000, 0.0001044500000000, -0.0012090300000000 ] - [ -0.0015709200000000, -0.0020500400000000, -0.0046567100000000 ] - [ 0.0016792600000000, 0.0010598700000000, 0.0047628600000000 ] - [ -0.0003258900000000, 0.0002936800000000, -0.0006272200000000 ] - [ 0.0006716200000000, 0.0002133500000000, 0.0013507900000000 ] - [ -0.0012897100000000, 0.0004426900000000, -0.0023487600000000 ] - [ 0.0021003900000000, -0.0004243200000000, 0.0016561100000000 ] - [ 0.0002495000000000, -0.0005428200000000, -0.0008612200000000 ] - [ 0.0007014100000000, -0.0001723200000000, 0.0000334700000000 ] - [ -0.0115440400000000, 0.0000963700000000, -0.0018187400000000 ] - [ 0.1732379100000000, -0.0085624400000000, 0.0847256500000000 ] - [ -0.0004727300000000, 0.0003286200000000, -0.0006451300000000 ] - [ 0.0014649800000000, 0.0000947500000000, 0.0000331800000000 ] - [ -0.0013628200000000, -0.0029080600000000, -0.0035720400000000 ] - [ 0.0033588600000000, 0.0021831500000000, 0.0032700100000000 ] - [ -0.0000875900000000, 0.0005799300000000, -0.0009803900000000 ] - [ 0.0010827900000000, -0.0013342800000000, 0.0017246100000000 ] - [ 0.0007322400000000, -0.0001403900000000, 0.0006072600000000 ] - [ 0.0001311500000000, -0.0005861400000000, -0.0020593300000000 ] - [ 0.0005737300000000, -0.0006956800000000, -0.0003038600000000 ] - [ 0.0001881600000000, -0.0007480500000000, -0.0011798000000000 ] - [ 0.0025763200000000, -0.0054477500000000, 0.0033483600000000 ] - [ -0.0045813600000000, 0.0031690300000000, -0.0025873800000000 ] - [ 0.0033698800000000, 0.0066481100000000, 0.0019018600000000 ] - [ -0.0051214600000000, -0.0027172600000000, 0.0007047900000000 ] - [ -0.0029609000000000, -0.0029036900000000, -0.0060944100000000 ] - [ -0.0032592900000000, 0.0027937500000000, 0.0088183700000000 ] - [ 0.0000094000000000, -0.0003620600000000, -0.0006735600000000 ] - [ 0.0000428200000000, -0.0008559200000000, 0.0003595500000000 ] - [ 0.1395378700000000, -0.0059918100000000, -0.0931281500000000 ] - [ -0.0109277700000000, 0.0006539000000000, -0.0003494700000000 ] - [ 0.0012031500000000, 0.0004876700000000, -0.0008838200000000 ] - [ -0.0005038900000000, 0.0006496800000000, -0.0005131100000000 ] - [ 0.0463256200000000, 0.0260727500000000, 0.0135782200000000 ] - [ -0.0057894800000000, -0.0002292600000000, 0.0010425000000000 ] - [ 0.0009534900000000, 0.0005268100000000, -0.0000163200000000 ] - [ -0.0009522300000000, 0.0002531900000000, 0.0003255600000000 ] - [ 0.0001605100000000, -0.0009284600000000, 0.0009328300000000 ] - [ -0.0002306000000000, -0.0002242200000000, -0.0007682100000000 ] - [ 0.0002716300000000, 0.0011336100000000, 0.0027213200000000 ] - [ -0.0001479900000000, -0.0020925800000000, -0.0035454500000000 ] - [ -0.0007832400000000, 0.0005873400000000, 0.0071246300000000 ] - [ -0.0025604200000000, -0.0002172600000000, -0.0049917700000000 ] - [ -0.0000910100000000, -0.0004108100000000, 0.0003254900000000 ] - [ -0.0006663900000000, -0.0002398600000000, -0.0009024100000000 ] - [ -0.0046253300000000, -0.0015501900000000, 0.0028041600000000 ] - [ 0.0040378900000000, 0.0072570800000000, -0.0009691700000000 ] - [ -0.0036663000000000, 0.0027688500000000, 0.0001904000000000 ] - [ 0.0030407600000000, -0.0048218400000000, -0.0004406900000000 ] - [ -0.0044343700000000, 0.0013241700000000, 0.0006292000000000 ] - [ 0.0074663100000000, -0.0016705800000000, -0.0020720300000000 ] - [ -0.0012774900000000, 0.0005191800000000, 0.0000397700000000 ] - [ 0.0016452600000000, 0.0006277800000000, -0.0007317800000000 ] - [ -0.0012821100000000, 0.0003907600000000, -0.0001987500000000 ] - [ 0.0047611900000000, 0.0001675300000000, 0.0005149900000000 ] - [ -0.0007500300000000, 0.0006001900000000, -0.0000527100000000 ] - [ 0.0021837700000000, -0.0003634400000000, 0.0004287300000000 ] - [ 0.0002735000000000, -0.0014312200000000, -0.0017305300000000 ] - [ -0.0013992300000000, 0.0008464400000000, 0.0036903000000000 ] - [ -0.0005342000000000, -0.0006534900000000, 0.0002936500000000 ] - [ -0.0002218400000000, -0.0007466700000000, 0.0010923300000000 ] - [ 0.0025817900000000, -0.0002875600000000, 0.0008258900000000 ] - [ -0.0030144600000000, -0.0003277900000000, -0.0013836200000000 ] - [ -0.0000290500000000, -0.0001940200000000, 0.0010666100000000 ] - [ -0.0009572900000000, -0.0005509900000000, -0.0003570100000000 ] - [ 0.0393287800000000, 0.0045335100000000, -0.0010640400000000 ] - [ -0.0035608600000000, -0.0000366500000000, -0.0004419400000000 ] - [ 0.0005289000000000, -0.0000951200000000, -0.0000855600000000 ] - [ -0.0011835200000000, 0.0001039100000000, -0.0002048800000000 ]- atom: 33 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ 0.0027590800000000, -0.0007083900000000, 0.0011366600000000 ] - [ -0.0015343200000000, 0.0004387100000000, 0.0001734700000000 ] - [ 0.0024657100000000, -0.0008785300000000, 0.0010353100000000 ] - [ -0.0009505700000000, 0.0001909500000000, -0.0000268000000000 ] - [ -0.0024463900000000, 0.0001929700000000, -0.0006223500000000 ] - [ 0.0111556100000000, -0.0001912900000000, 0.0034312000000000 ] - [ -0.0004221300000000, 0.0002205200000000, -0.0002258000000000 ] - [ 0.0003507600000000, 0.0002248800000000, 0.0000020200000000 ] - [ -0.0017496400000000, 0.0008950600000000, -0.0016987300000000 ] - [ 0.0001610200000000, -0.0044638000000000, 0.0063356400000000 ] - [ -0.0004260000000000, -0.0009432900000000, -0.0003850700000000 ] - [ 0.0003281400000000, 0.0002865400000000, 0.0001494900000000 ] - [ 0.0007360200000000, -0.0015066600000000, 0.0018044600000000 ] - [ -0.0006789300000000, 0.0005940900000000, -0.0010953800000000 ] - [ 0.0004837600000000, 0.0001399500000000, 0.0004721400000000 ] - [ -0.0003145700000000, -0.0006541400000000, -0.0001453000000000 ] - [ -0.0001737500000000, -0.0009036000000000, -0.0001693600000000 ] - [ -0.0009244300000000, -0.0001144400000000, 0.0000683000000000 ] - [ -0.0017774200000000, 0.0004047000000000, 0.0011311500000000 ] - [ 0.0007786800000000, -0.0010245900000000, -0.0007190200000000 ] - [ -0.0181420700000000, 0.0161096800000000, 0.0132736000000000 ] - [ -0.0158251100000000, -0.0198096600000000, -0.0187406100000000 ] - [ -0.0005521300000000, -0.0016632800000000, 0.0010198600000000 ] - [ 0.0000207600000000, 0.0025901800000000, -0.0019468500000000 ] - [ 0.0065959600000000, 0.0023844700000000, -0.0139035200000000 ] - [ -0.0041323000000000, -0.0011036600000000, 0.0018258800000000 ] - [ 0.0007843000000000, -0.0006188500000000, -0.0005119500000000 ] - [ -0.0000551100000000, -0.0005298500000000, -0.0002007200000000 ] - [ -0.0340568100000000, -0.0330035000000000, -0.0055368900000000 ] - [ -0.0259511200000000, 0.0262769200000000, 0.0057972700000000 ] - [ -0.0009854600000000, 0.0029926400000000, -0.0012078300000000 ] - [ -0.0014365100000000, -0.0023522900000000, 0.0017205500000000 ] - [ 0.4545426200000000, 0.0266040100000000, 0.0283952100000000 ] - [ -0.0128398000000000, -0.0005847400000000, 0.0000105100000000 ] - [ 0.0022686100000000, -0.0003862000000000, 0.0006280800000000 ] - [ -0.0014727600000000, -0.0003194200000000, 0.0002258900000000 ] - [ -0.0024377100000000, -0.0023262800000000, -0.0052037400000000 ] - [ 0.0040624200000000, 0.0053975200000000, 0.0060373700000000 ] - [ -0.0006208800000000, 0.0005363900000000, -0.0016813700000000 ] - [ 0.0002527000000000, -0.0004117300000000, 0.0011898100000000 ] - [ -0.0057691400000000, -0.0002805000000000, -0.0003043000000000 ] - [ 0.0103646100000000, 0.0000031100000000, -0.0005491800000000 ] - [ -0.0057692600000000, 0.0005923800000000, -0.0012875900000000 ] - [ 0.0103608300000000, -0.0004154800000000, 0.0006936300000000 ] - [ 0.0019936000000000, 0.0023914400000000, 0.0052086600000000 ] - [ -0.0012866000000000, -0.0007225500000000, -0.0042089200000000 ] - [ 0.0007351900000000, 0.0000466700000000, 0.0011670100000000 ] - [ -0.0002678700000000, 0.0001273000000000, -0.0008120600000000 ] - [ 0.0022973300000000, -0.0010331900000000, 0.0016080300000000 ] - [ -0.0011157400000000, -0.0001527600000000, -0.0024147500000000 ] - [ 0.0007448900000000, -0.0000447300000000, 0.0001200600000000 ] - [ 0.0002907300000000, -0.0004174700000000, -0.0007761100000000 ] - [ 0.0125114200000000, 0.0004963400000000, 0.0010971200000000 ] - [ -0.1822605500000000, 0.0097248900000000, -0.0925045000000000 ] - [ 0.0014674500000000, 0.0002550100000000, -0.0000961500000000 ] - [ -0.0004734300000000, 0.0004898300000000, -0.0007764600000000 ] - [ 0.0021381300000000, 0.0022940100000000, 0.0039905400000000 ] - [ -0.0026006600000000, -0.0028001000000000, -0.0028431000000000 ] - [ 0.0008632800000000, -0.0011683000000000, 0.0014018200000000 ] - [ -0.0003200600000000, 0.0007474700000000, -0.0013032600000000 ] - [ -0.0000102800000000, -0.0011320800000000, -0.0019918800000000 ] - [ 0.0006147600000000, -0.0006766400000000, 0.0006583300000000 ] - [ 0.0001625700000000, -0.0005786700000000, -0.0010824000000000 ] - [ 0.0005490400000000, -0.0005273900000000, -0.0002069000000000 ] - [ -0.0035554400000000, 0.0060347100000000, -0.0026097000000000 ] - [ 0.0035923400000000, -0.0025898600000000, 0.0033384200000000 ] - [ -0.0043531900000000, -0.0060583800000000, -0.0011562100000000 ] - [ 0.0041201000000000, 0.0032977000000000, 0.0000468500000000 ] - [ 0.0030121700000000, 0.0018246300000000, 0.0057482200000000 ] - [ 0.0033772200000000, -0.0038849100000000, -0.0091998900000000 ] - [ 0.0000579900000000, -0.0006652000000000, 0.0003887600000000 ] - [ 0.0000205700000000, -0.0001719800000000, -0.0006446700000000 ] - [ -0.1327768500000000, 0.0069104300000000, 0.0854607900000000 ] - [ 0.0116472700000000, 0.0006201300000000, -0.0010085600000000 ] - [ -0.0004640200000000, 0.0007842900000000, -0.0005063400000000 ] - [ 0.0012405600000000, 0.0006208200000000, -0.0008724100000000 ] - [ -0.0467614100000000, -0.0253725200000000, -0.0135803900000000 ] - [ 0.0057290300000000, 0.0012585000000000, -0.0007485900000000 ] - [ -0.0010183300000000, 0.0004949300000000, 0.0003004400000000 ] - [ 0.0008856000000000, 0.0007751100000000, -0.0000382700000000 ] - [ -0.0002269600000000, -0.0001012600000000, -0.0006503900000000 ] - [ 0.0001670600000000, -0.0008034500000000, 0.0010506400000000 ] - [ -0.0003395800000000, -0.0021660000000000, -0.0024404800000000 ] - [ 0.0000866600000000, 0.0010583600000000, 0.0038196800000000 ] - [ 0.0000092200000000, -0.0011810600000000, -0.0075788600000000 ] - [ 0.0017836200000000, -0.0003770200000000, 0.0045549800000000 ] - [ -0.0006819300000000, -0.0001861700000000, -0.0007493200000000 ] - [ -0.0001049600000000, -0.0003552900000000, 0.0004770300000000 ] - [ 0.0038844600000000, 0.0028183000000000, -0.0014082200000000 ] - [ -0.0047932500000000, -0.0059940300000000, 0.0023589900000000 ] - [ 0.0029335200000000, -0.0015014300000000, 0.0012085900000000 ] - [ -0.0037908700000000, 0.0060946700000000, 0.0018326000000000 ] - [ 0.0045071700000000, -0.0002911600000000, -0.0009142600000000 ] - [ -0.0074011400000000, 0.0027083000000000, 0.0017885200000000 ] - [ 0.0013429900000000, 0.0005069100000000, -0.0003224000000000 ] - [ -0.0015806200000000, 0.0004036800000000, 0.0004446400000000 ] - [ 0.0020535100000000, 0.0002044600000000, 0.0006268200000000 ] - [ -0.0039900200000000, 0.0004317700000000, -0.0001044400000000 ] - [ 0.0015227500000000, -0.0000071800000000, 0.0004759400000000 ] - [ -0.0014124800000000, 0.0009544000000000, -0.0000060600000000 ] - [ -0.0009870700000000, 0.0001596900000000, 0.0031085900000000 ] - [ 0.0006697900000000, -0.0021423500000000, -0.0023330000000000 ] - [ -0.0001996400000000, -0.0006220100000000, 0.0010923800000000 ] - [ -0.0005170100000000, -0.0005266400000000, 0.0002929900000000 ] - [ -0.0036044100000000, -0.0002992800000000, -0.0000847200000000 ] - [ 0.0020170000000000, -0.0002718000000000, 0.0021100500000000 ] - [ -0.0009679000000000, -0.0003952700000000, -0.0003258100000000 ] - [ -0.0000336400000000, -0.0000352400000000, 0.0010980300000000 ] - [ -0.0400590100000000, -0.0029760600000000, -0.0004369200000000 ] - [ 0.0027900200000000, 0.0006369600000000, 0.0000228800000000 ] - [ -0.0013025500000000, 0.0006912900000000, -0.0003385600000000 ] - [ 0.0004111600000000, 0.0004849300000000, -0.0002185700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025802800000000, 0.0108722400000000, 0.0013346300000000 ] - [ 0.0005632000000000, 0.0005525200000000, 0.0001558100000000 ] - [ 0.0024917000000000, 0.0134936800000000, -0.0017830000000000 ] - [ -0.0002211900000000, 0.0000011000000000, 0.0001627700000000 ] - [ -0.0000569200000000, -0.0004155700000000, -0.0004082000000000 ] - [ 0.0005474200000000, -0.0032770000000000, -0.0005482500000000 ] - [ -0.0000974400000000, 0.0009302700000000, -0.0000510700000000 ] - [ -0.0000899200000000, 0.0016536100000000, -0.0000594300000000 ] - [ -0.0019021000000000, -0.0017020400000000, -0.0007751400000000 ] - [ 0.0079657300000000, -0.0004569800000000, -0.0053546200000000 ] - [ 0.0001058100000000, 0.0009241600000000, 0.0000163300000000 ] - [ -0.0003123800000000, 0.0013233700000000, 0.0001830400000000 ] - [ 0.0003585800000000, -0.0011367600000000, 0.0002230800000000 ] - [ 0.0001041400000000, -0.0007629700000000, 0.0002743800000000 ] - [ -0.0001841000000000, 0.0005214500000000, 0.0003536300000000 ] - [ 0.0000764800000000, 0.0002453600000000, 0.0000773700000000 ] - [ 0.0001650700000000, 0.0008770100000000, 0.0016423300000000 ] - [ -0.0008179000000000, 0.0006253300000000, -0.0008744700000000 ] - [ -0.0015903800000000, 0.0009332700000000, -0.0023652000000000 ] - [ 0.0005610500000000, -0.0003989500000000, 0.0021048100000000 ] - [ -0.0057853100000000, -0.0013849700000000, 0.0028819900000000 ] - [ 0.0072698200000000, -0.0034235300000000, 0.0029935400000000 ] - [ 0.0017722100000000, 0.0046490800000000, -0.0010008500000000 ] - [ -0.0016020400000000, 0.0046344200000000, -0.0011135300000000 ] - [ -0.0036655000000000, -0.0370119900000000, 0.0042447100000000 ] - [ 0.0008098300000000, -0.0033942500000000, 0.0004723600000000 ] - [ 0.0004814600000000, 0.0037363300000000, -0.0006504000000000 ] - [ 0.0008508200000000, 0.0023253400000000, -0.0005566900000000 ] - [ 0.0323324000000000, 0.0023260200000000, -0.0098956300000000 ] - [ -0.0165962500000000, -0.0008843400000000, -0.0023238700000000 ] - [ -0.0031819200000000, 0.0056980400000000, 0.0001208700000000 ] - [ 0.0027269400000000, 0.0050749800000000, 0.0006845500000000 ] - [ -0.0285293900000000, -0.3892978800000000, 0.0287105100000000 ] - [ 0.0006127200000000, -0.0020382800000000, 0.0003301200000000 ] - [ 0.0004224100000000, 0.0048980500000000, 0.0002979900000000 ] - [ 0.0003547500000000, 0.0016231400000000, 0.0004909700000000 ] - [ 0.0022955000000000, -0.0001811600000000, 0.0036613800000000 ] - [ -0.0053859600000000, -0.0023664400000000, 0.0043692200000000 ] - [ -0.0005728700000000, 0.0022236100000000, -0.0014813900000000 ] - [ 0.0003835500000000, 0.0037614100000000, -0.0025739300000000 ] - [ 0.0005563200000000, -0.0003165500000000, -0.0018463600000000 ] - [ -0.0004425900000000, 0.0047876600000000, -0.0095112500000000 ] - [ -0.0003150700000000, -0.0003038300000000, 0.0003937500000000 ] - [ -0.0000208700000000, 0.0047674900000000, 0.0079472000000000 ] - [ 0.0024379900000000, -0.0009361000000000, -0.0009041400000000 ] - [ -0.0006989100000000, -0.0008181000000000, 0.0002168000000000 ] - [ 0.0000820800000000, 0.0018065700000000, 0.0000021600000000 ] - [ 0.0001575100000000, 0.0013471100000000, 0.0000010000000000 ] - [ 0.0008354400000000, 0.0017937200000000, 0.0002924900000000 ] - [ -0.0004872200000000, 0.0008594600000000, -0.0009732700000000 ] - [ 0.0004621900000000, -0.0014149400000000, -0.0000782000000000 ] - [ 0.0005558100000000, -0.0014687300000000, 0.0000605900000000 ] - [ 0.0000747900000000, 0.0036875400000000, 0.0010417100000000 ] - [ -0.0078074500000000, 0.0399789000000000, -0.0029137800000000 ] - [ 0.0006127600000000, -0.0014345200000000, -0.0011203600000000 ] - [ 0.0006367000000000, -0.0025805300000000, -0.0008446500000000 ] - [ -0.0021884400000000, -0.0008272000000000, -0.0013151900000000 ] - [ 0.0045558800000000, -0.0013168900000000, -0.0019593700000000 ] - [ 0.0020889900000000, -0.0020032200000000, 0.0010917300000000 ] - [ -0.0028080400000000, -0.0045632600000000, 0.0018461000000000 ] - [ -0.0004538000000000, 0.0008442200000000, 0.0041363100000000 ] - [ 0.0004482100000000, 0.0006273900000000, -0.0013887800000000 ] - [ 0.0002377000000000, -0.0020097600000000, -0.0005548100000000 ] - [ 0.0002607600000000, -0.0017415200000000, -0.0003096200000000 ] - [ -0.0031491000000000, -0.0040227600000000, 0.0053417900000000 ] - [ 0.0001376300000000, 0.0000122800000000, 0.0007849900000000 ] - [ 0.0028324700000000, -0.0029650500000000, -0.0030797100000000 ] - [ -0.0012825800000000, 0.0007386600000000, -0.0001544700000000 ] - [ -0.0037128700000000, 0.0048581700000000, -0.0033778000000000 ] - [ 0.0009687600000000, 0.0051459600000000, -0.0014210500000000 ] - [ 0.0000102600000000, -0.0021867800000000, 0.0002400200000000 ] - [ -0.0002423000000000, -0.0030107000000000, 0.0001445800000000 ] - [ -0.0063861100000000, 0.0419429400000000, 0.0082399300000000 ] - [ 0.0004255800000000, 0.0020690600000000, 0.0002114000000000 ] - [ 0.0005560100000000, -0.0021124700000000, -0.0013641900000000 ] - [ 0.0004031400000000, -0.0009495000000000, -0.0014071400000000 ] - [ 0.0239460700000000, 0.1634305600000000, 0.0669102100000000 ] - [ 0.0000526400000000, 0.0016890500000000, 0.0001095300000000 ] - [ 0.0000555200000000, -0.0040033900000000, 0.0001980500000000 ] - [ -0.0005196400000000, -0.0007183400000000, 0.0000025000000000 ] - [ -0.0001794100000000, -0.0013602500000000, 0.0006777200000000 ] - [ 0.0003590900000000, -0.0010710700000000, 0.0006121300000000 ] - [ 0.0000277800000000, -0.0004328300000000, 0.0003747300000000 ] - [ -0.0006364200000000, 0.0001303400000000, 0.0002532100000000 ] - [ -0.0007857600000000, 0.0011104800000000, -0.0002966000000000 ] - [ -0.0004138100000000, 0.0009036900000000, -0.0002492000000000 ] - [ -0.0001175400000000, -0.0018183000000000, 0.0000355100000000 ] - [ -0.0002084500000000, -0.0015535900000000, 0.0001908200000000 ] - [ -0.0026659300000000, -0.0011953000000000, 0.0022883300000000 ] - [ 0.0039700900000000, -0.0035501700000000, 0.0052307500000000 ] - [ 0.0006549400000000, 0.0007659500000000, 0.0003830900000000 ] - [ -0.0041186500000000, -0.0033308100000000, -0.0030363200000000 ] - [ 0.0000530200000000, 0.0009958500000000, 0.0002617100000000 ] - [ -0.0011536600000000, 0.0011977200000000, -0.0032245300000000 ] - [ -0.0002550400000000, -0.0001717500000000, 0.0003196900000000 ] - [ 0.0003205600000000, -0.0014801200000000, 0.0016143300000000 ] - [ 0.0002512500000000, 0.0009053000000000, 0.0004933900000000 ] - [ 0.0002613200000000, 0.0008981500000000, 0.0028993200000000 ] - [ 0.0005591600000000, -0.0002934400000000, 0.0003254800000000 ] - [ 0.0003415200000000, -0.0012745700000000, -0.0018493600000000 ] - [ 0.0006818700000000, 0.0018755300000000, -0.0011014900000000 ] - [ 0.0002703400000000, 0.0002959700000000, 0.0004267800000000 ] - [ -0.0001575500000000, -0.0017152900000000, 0.0010444000000000 ] - [ -0.0009291400000000, -0.0016839400000000, 0.0010955000000000 ] - [ -0.0005259300000000, 0.0013651000000000, -0.0040296900000000 ] - [ -0.0011796100000000, 0.0001478700000000, -0.0003321800000000 ] - [ -0.0001027600000000, -0.0019245700000000, 0.0011243000000000 ] - [ -0.0002885300000000, -0.0011803900000000, 0.0005616600000000 ] - [ 0.0046704300000000, 0.1524591300000000, -0.0938000800000000 ] - [ -0.0004284200000000, 0.0017787000000000, -0.0002853100000000 ] - [ -0.0006153900000000, -0.0041370400000000, -0.0004115900000000 ] - [ -0.0006152900000000, -0.0011096200000000, -0.0002559200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027397700000000, -0.0103104800000000, -0.0010182200000000 ] - [ -0.0004151500000000, -0.0000796000000000, 0.0001008800000000 ] - [ -0.0023658000000000, -0.0131430100000000, 0.0021184700000000 ] - [ 0.0003758800000000, 0.0004856700000000, 0.0000960900000000 ] - [ -0.0000978900000000, 0.0008949800000000, 0.0001503900000000 ] - [ -0.0007094400000000, 0.0037511700000000, 0.0003467700000000 ] - [ -0.0000580200000000, -0.0004508100000000, -0.0002080200000000 ] - [ -0.0000620600000000, -0.0011772000000000, -0.0002015200000000 ] - [ 0.0017411000000000, 0.0012301100000000, 0.0005165200000000 ] - [ -0.0081207000000000, -0.0000023500000000, 0.0051240700000000 ] - [ -0.0002597000000000, -0.0014114400000000, -0.0002708200000000 ] - [ 0.0001588200000000, -0.0018057900000000, -0.0004346600000000 ] - [ -0.0001991500000000, 0.0006500600000000, 0.0000317500000000 ] - [ 0.0000466900000000, 0.0002788300000000, -0.0000212000000000 ] - [ 0.0003438100000000, -0.0009987000000000, -0.0001014100000000 ] - [ 0.0000743900000000, -0.0007211900000000, 0.0001769000000000 ] - [ -0.0009519500000000, -0.0016251400000000, -0.0010440800000000 ] - [ 0.0000193400000000, -0.0013576000000000, 0.0014738700000000 ] - [ 0.0007948600000000, -0.0016172600000000, 0.0029641900000000 ] - [ -0.0013619600000000, -0.0003023400000000, -0.0015054700000000 ] - [ 0.0066023900000000, 0.0021944700000000, -0.0035079700000000 ] - [ -0.0065070500000000, 0.0042320000000000, -0.0036217600000000 ] - [ -0.0009549200000000, -0.0039317500000000, 0.0003737000000000 ] - [ 0.0023660300000000, -0.0039044400000000, 0.0004748800000000 ] - [ 0.0044140500000000, 0.0362460300000000, -0.0050917900000000 ] - [ -0.0000133500000000, 0.0026808500000000, -0.0010988000000000 ] - [ 0.0003167400000000, -0.0044576100000000, 0.0000480500000000 ] - [ -0.0000600200000000, -0.0030463900000000, -0.0000605200000000 ] - [ -0.0329417000000000, -0.0016787900000000, 0.0105563200000000 ] - [ 0.0156831600000000, 0.0015153600000000, 0.0029567500000000 ] - [ 0.0024234200000000, -0.0050014500000000, 0.0005211900000000 ] - [ -0.0035600500000000, -0.0043737000000000, -0.0000456100000000 ] - [ 0.0264617000000000, 0.3857101700000000, -0.0420426600000000 ] - [ -0.0002104300000000, 0.0017037400000000, 0.0001959200000000 ] - [ -0.0000136300000000, -0.0052450500000000, 0.0002463000000000 ] - [ 0.0000498800000000, -0.0019658500000000, 0.0000517100000000 ] - [ -0.0027389800000000, 0.0005105800000000, -0.0042085100000000 ] - [ 0.0049977700000000, 0.0026661900000000, -0.0048894900000000 ] - [ 0.0001612800000000, -0.0018804600000000, 0.0009539400000000 ] - [ -0.0007816800000000, -0.0034235500000000, 0.0020533600000000 ] - [ -0.0009655700000000, -0.0000353000000000, 0.0013036100000000 ] - [ 0.0000617100000000, -0.0051014500000000, 0.0088788100000000 ] - [ -0.0000936000000000, -0.0000226000000000, -0.0009424500000000 ] - [ -0.0003841700000000, -0.0051214700000000, -0.0085952000000000 ] - [ -0.0020052600000000, 0.0012944800000000, 0.0014268000000000 ] - [ 0.0010834900000000, 0.0011689800000000, 0.0003085700000000 ] - [ 0.0003287500000000, -0.0014755300000000, 0.0005290000000000 ] - [ 0.0002432500000000, -0.0010166000000000, 0.0005268900000000 ] - [ 0.0001762400000000, -0.0023976200000000, -0.0010150800000000 ] - [ 0.0014672900000000, -0.0014550100000000, 0.0002346900000000 ] - [ 0.0005335500000000, 0.0008383400000000, -0.0006620800000000 ] - [ 0.0004375800000000, 0.0008865700000000, -0.0008007300000000 ] - [ 0.0009390900000000, -0.0031013600000000, -0.0017822800000000 ] - [ 0.0099505700000000, -0.0395153900000000, 0.0029209200000000 ] - [ 0.0003745100000000, 0.0020241700000000, 0.0003776000000000 ] - [ 0.0003583100000000, 0.0031724100000000, 0.0000996900000000 ] - [ 0.0029792000000000, 0.0002497100000000, 0.0017385500000000 ] - [ -0.0037697700000000, 0.0007342600000000, 0.0023605600000000 ] - [ -0.0013211800000000, 0.0014000800000000, -0.0006793400000000 ] - [ 0.0035868800000000, 0.0039717200000000, -0.0014466900000000 ] - [ 0.0011596700000000, -0.0021320700000000, -0.0054840300000000 ] - [ 0.0002969600000000, -0.0019090000000000, 0.0000069500000000 ] - [ 0.0004964200000000, 0.0007431900000000, -0.0008333900000000 ] - [ 0.0004780000000000, 0.0004727800000000, -0.0010737000000000 ] - [ 0.0021115700000000, 0.0045946200000000, -0.0045791700000000 ] - [ -0.0011188700000000, 0.0005876400000000, -0.0000476900000000 ] - [ -0.0038771700000000, 0.0035791500000000, 0.0038711200000000 ] - [ 0.0002982300000000, -0.0001667300000000, 0.0009048000000000 ] - [ 0.0037912100000000, -0.0058750400000000, 0.0030882200000000 ] - [ -0.0009209200000000, -0.0061555800000000, 0.0011457900000000 ] - [ 0.0000528300000000, 0.0011616500000000, -0.0005332100000000 ] - [ 0.0003080400000000, 0.0019849600000000, -0.0004368000000000 ] - [ 0.0061994400000000, -0.0404752500000000, -0.0087506900000000 ] - [ 0.0002946100000000, -0.0007976900000000, -0.0016019700000000 ] - [ 0.0001769700000000, 0.0033898200000000, -0.0000248600000000 ] - [ 0.0003419700000000, 0.0022239100000000, 0.0000199900000000 ] - [ -0.0216662800000000, -0.1545514600000000, -0.0608860400000000 ] - [ -0.0001155700000000, -0.0006551000000000, 0.0001761200000000 ] - [ -0.0001253000000000, 0.0050474400000000, 0.0000736800000000 ] - [ 0.0004587200000000, 0.0017480600000000, 0.0002793100000000 ] - [ 0.0001065200000000, 0.0003386800000000, -0.0003852000000000 ] - [ -0.0004184200000000, 0.0000516600000000, -0.0003180700000000 ] - [ -0.0001027200000000, -0.0006132800000000, -0.0000781400000000 ] - [ 0.0005809300000000, -0.0011732000000000, 0.0000361700000000 ] - [ 0.0000115300000000, -0.0017090800000000, -0.0001375000000000 ] - [ -0.0003541700000000, -0.0015052400000000, -0.0001711400000000 ] - [ -0.0006581900000000, 0.0012265100000000, -0.0004520400000000 ] - [ -0.0005585000000000, 0.0009607300000000, -0.0006049500000000 ] - [ 0.0019256600000000, 0.0024795900000000, -0.0009057000000000 ] - [ -0.0046559200000000, 0.0047818600000000, -0.0038013000000000 ] - [ -0.0014017000000000, 0.0004933500000000, 0.0010123500000000 ] - [ 0.0034317200000000, 0.0046447100000000, 0.0044753800000000 ] - [ 0.0000154800000000, 0.0000247300000000, -0.0005406800000000 ] - [ 0.0012262000000000, -0.0002063900000000, 0.0029637200000000 ] - [ 0.0003171900000000, 0.0012076400000000, -0.0006005000000000 ] - [ -0.0002573300000000, 0.0025063700000000, -0.0018771000000000 ] - [ 0.0005210100000000, -0.0003032300000000, -0.0000627800000000 ] - [ 0.0005068300000000, -0.0002837100000000, -0.0024593100000000 ] - [ 0.0002150300000000, 0.0008826900000000, 0.0001036800000000 ] - [ 0.0004308100000000, 0.0018670500000000, 0.0023029300000000 ] - [ -0.0014001100000000, -0.0031273300000000, 0.0025133400000000 ] - [ -0.0010156000000000, -0.0015567200000000, 0.0009682800000000 ] - [ -0.0005751400000000, 0.0004339700000000, 0.0003388900000000 ] - [ 0.0001914200000000, 0.0004088600000000, 0.0002891200000000 ] - [ -0.0004941600000000, -0.0019297900000000, 0.0047818900000000 ] - [ 0.0002001700000000, -0.0007267300000000, 0.0010840000000000 ] - [ -0.0008970100000000, 0.0013302800000000, -0.0003898400000000 ] - [ -0.0007008600000000, 0.0005927200000000, 0.0001798900000000 ] - [ -0.0055441900000000, -0.1564980000000000, 0.0998126400000000 ] - [ -0.0003413500000000, -0.0011934400000000, -0.0001355800000000 ] - [ -0.0001600600000000, 0.0047340500000000, -0.0000269200000000 ] - [ -0.0001538700000000, 0.0017086600000000, -0.0001713000000000 ]- atom: 33 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ -0.0010130400000000, 0.0045341700000000, -0.0013578300000000 ] - [ -0.0001723300000000, 0.0001518800000000, -0.0004173900000000 ] - [ -0.0005128900000000, -0.0071865800000000, -0.0035304600000000 ] - [ -0.0001682300000000, 0.0004012000000000, -0.0006864700000000 ] - [ -0.0008211800000000, -0.0001177600000000, 0.0008664100000000 ] - [ 0.0024310500000000, -0.0006918800000000, 0.0167842100000000 ] - [ -0.0001763000000000, 0.0003674600000000, -0.0000514100000000 ] - [ -0.0001053700000000, 0.0005060200000000, -0.0001406700000000 ] - [ 0.0015689800000000, -0.0004594600000000, -0.0008980900000000 ] - [ -0.0084581700000000, -0.0048958800000000, 0.0068774800000000 ] - [ 0.0000876500000000, -0.0002007900000000, -0.0001838800000000 ] - [ -0.0001556300000000, 0.0004347900000000, 0.0000359300000000 ] - [ -0.0007410200000000, -0.0015971200000000, 0.0028612600000000 ] - [ 0.0004919500000000, -0.0003172600000000, 0.0010529500000000 ] - [ -0.0001259500000000, 0.0002508500000000, 0.0008871300000000 ] - [ 0.0001846400000000, -0.0001195600000000, 0.0004855100000000 ] - [ -0.0002355200000000, 0.0019758300000000, 0.0039246900000000 ] - [ -0.0000750400000000, -0.0010197600000000, 0.0036278800000000 ] - [ -0.0009306200000000, -0.0022717800000000, 0.0060924300000000 ] - [ 0.0002679500000000, 0.0007577700000000, 0.0043887400000000 ] - [ -0.0200640500000000, 0.0177279600000000, 0.0138819900000000 ] - [ 0.0053346200000000, 0.0027944400000000, 0.0004554100000000 ] - [ -0.0004119200000000, -0.0009696500000000, 0.0005267300000000 ] - [ 0.0008976600000000, -0.0000363900000000, -0.0006056800000000 ] - [ 0.0162088600000000, 0.0088290900000000, 0.0454910400000000 ] - [ -0.0031643100000000, -0.0019420200000000, 0.0013000400000000 ] - [ 0.0009834800000000, -0.0006638000000000, 0.0001095300000000 ] - [ -0.0002270900000000, -0.0003559900000000, -0.0000033500000000 ] - [ -0.0104339700000000, -0.0236878700000000, -0.0240040800000000 ] - [ -0.0079427600000000, 0.0023764000000000, -0.0094458300000000 ] - [ 0.0000088400000000, 0.0022408700000000, -0.0037768500000000 ] - [ -0.0013064900000000, -0.0003297600000000, -0.0024450400000000 ] - [ 0.1566455600000000, 0.0456222600000000, -0.4253843700000000 ] - [ -0.0047944200000000, -0.0002750400000000, -0.0054453600000000 ] - [ 0.0007040600000000, -0.0002323900000000, -0.0022973700000000 ] - [ -0.0004308300000000, -0.0000283600000000, -0.0004420300000000 ] - [ 0.0034323700000000, 0.0027631200000000, -0.0007591100000000 ] - [ -0.0042535200000000, 0.0065507200000000, 0.0056577800000000 ] - [ 0.0009234400000000, -0.0007953900000000, 0.0000619900000000 ] - [ -0.0013537600000000, -0.0021864400000000, 0.0024889900000000 ] - [ -0.0015020700000000, -0.0008273900000000, 0.0007686400000000 ] - [ 0.0031488000000000, -0.0076586800000000, -0.0013665900000000 ] - [ -0.0024080600000000, 0.0015812000000000, 0.0003717100000000 ] - [ 0.0042887000000000, 0.0081318100000000, -0.0008701300000000 ] - [ -0.0036102300000000, 0.0021184600000000, 0.0101445900000000 ] - [ 0.0037108000000000, -0.0001439000000000, 0.0038670200000000 ] - [ -0.0004058200000000, 0.0003647300000000, 0.0018700300000000 ] - [ 0.0010031100000000, 0.0003944600000000, 0.0010047900000000 ] - [ -0.0031924700000000, 0.0023134700000000, -0.0049720700000000 ] - [ 0.0010905800000000, 0.0002040900000000, -0.0037403500000000 ] - [ -0.0001491600000000, -0.0007162800000000, -0.0007541600000000 ] - [ 0.0008712800000000, -0.0003378200000000, -0.0010090900000000 ] - [ 0.0100655200000000, 0.0025420600000000, 0.0030834000000000 ] - [ 0.0084533000000000, 0.0006035600000000, 0.0462915300000000 ] - [ 0.0009482300000000, 0.0000541100000000, -0.0000302900000000 ] - [ 0.0005017700000000, 0.0004024000000000, 0.0004669800000000 ] - [ -0.0005759400000000, -0.0000791200000000, 0.0043636900000000 ] - [ 0.0025006700000000, -0.0029929200000000, 0.0009686600000000 ] - [ -0.0009789600000000, 0.0007803500000000, 0.0011754200000000 ] - [ 0.0034912500000000, 0.0039582100000000, -0.0003172000000000 ] - [ 0.0046857000000000, 0.0015810300000000, -0.0088312700000000 ] - [ -0.0004895400000000, 0.0002161100000000, -0.0018258400000000 ] - [ 0.0007927500000000, -0.0009321500000000, -0.0015207000000000 ] - [ 0.0000582500000000, -0.0004275700000000, -0.0009029500000000 ] - [ -0.0013018700000000, 0.0044073200000000, 0.0025855300000000 ] - [ 0.0000326300000000, 0.0002562100000000, 0.0004292400000000 ] - [ -0.0018682300000000, -0.0072324300000000, 0.0025616500000000 ] - [ 0.0004484000000000, -0.0004762500000000, 0.0009834300000000 ] - [ -0.0059414000000000, -0.0020325800000000, 0.0023000800000000 ] - [ 0.0092290600000000, -0.0044066000000000, -0.0031494900000000 ] - [ -0.0003316000000000, -0.0004612900000000, 0.0003999200000000 ] - [ 0.0006172200000000, 0.0004419800000000, -0.0002357800000000 ] - [ -0.1272825800000000, 0.0098561600000000, 0.1392553600000000 ] - [ 0.0007233800000000, 0.0012883800000000, -0.0000143100000000 ] - [ -0.0002354900000000, 0.0007035100000000, 0.0003802200000000 ] - [ 0.0006413700000000, 0.0007689900000000, -0.0004454700000000 ] - [ -0.0077528300000000, 0.0508955400000000, 0.0707930800000000 ] - [ 0.0018030300000000, 0.0010772700000000, 0.0026697400000000 ] - [ -0.0008637700000000, 0.0018608300000000, 0.0016456300000000 ] - [ 0.0003591600000000, 0.0005061500000000, 0.0006834100000000 ] - [ 0.0007280000000000, -0.0003798400000000, -0.0013277900000000 ] - [ -0.0005521700000000, -0.0005296800000000, -0.0004827500000000 ] - [ 0.0009924400000000, -0.0016875200000000, -0.0048727400000000 ] - [ -0.0015154000000000, -0.0003519000000000, -0.0017611600000000 ] - [ 0.0018921600000000, -0.0012310600000000, -0.0093270700000000 ] - [ -0.0013614100000000, -0.0001755400000000, -0.0020163100000000 ] - [ -0.0002085700000000, -0.0005276000000000, -0.0009994900000000 ] - [ -0.0005924500000000, -0.0004065300000000, -0.0005746700000000 ] - [ 0.0011769800000000, 0.0015334200000000, 0.0000504100000000 ] - [ -0.0013551200000000, 0.0010936800000000, 0.0036771700000000 ] - [ 0.0017472000000000, -0.0018676600000000, 0.0018338800000000 ] - [ -0.0020724800000000, -0.0001657400000000, 0.0048113100000000 ] - [ 0.0034536100000000, -0.0007363600000000, -0.0024984300000000 ] - [ -0.0040936700000000, -0.0050656700000000, -0.0046726300000000 ] - [ 0.0003430300000000, 0.0005667700000000, -0.0010510800000000 ] - [ -0.0008046100000000, 0.0018627300000000, -0.0003245000000000 ] - [ 0.0007813600000000, 0.0008266200000000, -0.0012911600000000 ] - [ -0.0016589300000000, 0.0053621100000000, -0.0039445300000000 ] - [ 0.0006346600000000, -0.0003208800000000, -0.0009875100000000 ] - [ -0.0001262400000000, -0.0016474200000000, -0.0008721600000000 ] - [ -0.0036383600000000, -0.0037293300000000, -0.0008382200000000 ] - [ 0.0022022300000000, -0.0019309000000000, -0.0029859900000000 ] - [ -0.0009546800000000, -0.0001411200000000, 0.0002787700000000 ] - [ 0.0006482800000000, -0.0007206700000000, -0.0007736000000000 ] - [ 0.0016253600000000, -0.0039821800000000, -0.0032124300000000 ] - [ -0.0015099600000000, -0.0012124100000000, -0.0003865300000000 ] - [ -0.0003677300000000, 0.0003807000000000, -0.0007687200000000 ] - [ -0.0011275300000000, -0.0005863200000000, -0.0002266700000000 ] - [ -0.0170949800000000, -0.1004097700000000, 0.1275833900000000 ] - [ 0.0008471200000000, 0.0001816200000000, 0.0022331300000000 ] - [ -0.0005674300000000, -0.0006989100000000, 0.0005029800000000 ] - [ -0.0001424100000000, 0.0002100200000000, 0.0001641800000000 ]- atom: 33 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ 0.0011760100000000, -0.0040539300000000, 0.0016029800000000 ] - [ 0.0003201100000000, 0.0003281500000000, 0.0006714600000000 ] - [ 0.0006772300000000, 0.0076697800000000, 0.0037782200000000 ] - [ 0.0003187000000000, 0.0000789200000000, 0.0009413100000000 ] - [ 0.0006679400000000, 0.0005954900000000, -0.0011203000000000 ] - [ -0.0025787600000000, 0.0011792000000000, -0.0172720200000000 ] - [ 0.0000229800000000, 0.0001122800000000, -0.0002043500000000 ] - [ -0.0000474000000000, -0.0000277700000000, -0.0001136100000000 ] - [ -0.0017350800000000, -0.0000208500000000, 0.0006330100000000 ] - [ 0.0082432300000000, 0.0043257800000000, -0.0070766600000000 ] - [ -0.0002427700000000, -0.0002819700000000, -0.0000744800000000 ] - [ 0.0000053300000000, -0.0009113900000000, -0.0002931500000000 ] - [ 0.0009024400000000, 0.0011207100000000, -0.0026005600000000 ] - [ -0.0003398500000000, -0.0001638700000000, -0.0007932800000000 ] - [ 0.0002814600000000, -0.0007307600000000, -0.0006304700000000 ] - [ -0.0000332000000000, -0.0003587900000000, -0.0002296300000000 ] - [ -0.0005447300000000, -0.0026856800000000, -0.0032999800000000 ] - [ -0.0007385400000000, 0.0003229500000000, -0.0030139200000000 ] - [ 0.0001498300000000, 0.0015471500000000, -0.0054785100000000 ] - [ -0.0010752800000000, -0.0014948100000000, -0.0037856800000000 ] - [ 0.0209482900000000, -0.0170061100000000, -0.0145090100000000 ] - [ -0.0045440300000000, -0.0020511200000000, -0.0010131600000000 ] - [ 0.0012123500000000, 0.0016884400000000, -0.0011377400000000 ] - [ -0.0001029500000000, 0.0007516200000000, -0.0000062300000000 ] - [ -0.0151057600000000, -0.0095242400000000, -0.0456316900000000 ] - [ 0.0038883000000000, 0.0012083000000000, -0.0019125500000000 ] - [ -0.0001852500000000, -0.0000492200000000, -0.0007351500000000 ] - [ 0.0010175500000000, -0.0003586500000000, -0.0006216900000000 ] - [ 0.0095873100000000, 0.0243624900000000, 0.0247194000000000 ] - [ 0.0071833700000000, -0.0016529600000000, 0.0099560400000000 ] - [ -0.0008013900000000, -0.0015141900000000, 0.0044063200000000 ] - [ 0.0005145600000000, 0.0010533300000000, 0.0030554100000000 ] - [ -0.1689283800000000, -0.0412886400000000, 0.4282351800000000 ] - [ 0.0051905600000000, -0.0000676300000000, 0.0059571700000000 ] - [ -0.0002991500000000, -0.0001044500000000, 0.0028391300000000 ] - [ 0.0008362400000000, -0.0003082100000000, 0.0009767800000000 ] - [ -0.0038561500000000, -0.0024294100000000, 0.0001911100000000 ] - [ 0.0038690600000000, -0.0060947500000000, -0.0061373300000000 ] - [ -0.0013370500000000, 0.0011412600000000, -0.0006072000000000 ] - [ 0.0009553900000000, 0.0025197200000000, -0.0030249400000000 ] - [ 0.0010936400000000, 0.0004857900000000, -0.0012970500000000 ] - [ -0.0035766400000000, 0.0073515900000000, 0.0008796300000000 ] - [ 0.0019987600000000, -0.0019141900000000, -0.0009016700000000 ] - [ -0.0047118600000000, -0.0085134300000000, 0.0003808300000000 ] - [ 0.0040159700000000, -0.0017983100000000, -0.0095922200000000 ] - [ -0.0033143400000000, 0.0004862300000000, -0.0033218700000000 ] - [ 0.0008151700000000, -0.0000197700000000, -0.0013322000000000 ] - [ -0.0006005500000000, -0.0000534900000000, -0.0004671700000000 ] - [ 0.0041815200000000, -0.0028941300000000, 0.0042307100000000 ] - [ -0.0000948300000000, -0.0007786700000000, 0.0029890200000000 ] - [ 0.0011413000000000, 0.0001280500000000, 0.0000143900000000 ] - [ 0.0001211500000000, -0.0002545500000000, 0.0002677100000000 ] - [ -0.0090548900000000, -0.0019618900000000, -0.0038129900000000 ] - [ -0.0065356700000000, -0.0000820500000000, -0.0462734800000000 ] - [ 0.0000446100000000, 0.0005302600000000, -0.0007127100000000 ] - [ 0.0004907000000000, 0.0001819400000000, -0.0012110700000000 ] - [ 0.0013657200000000, -0.0005095800000000, -0.0039299100000000 ] - [ -0.0017336500000000, 0.0023663600000000, -0.0005222800000000 ] - [ 0.0017603900000000, -0.0013853500000000, -0.0007479000000000 ] - [ -0.0027225400000000, -0.0045369900000000, 0.0007439900000000 ] - [ -0.0039548100000000, -0.0028337000000000, 0.0074120200000000 ] - [ 0.0012422100000000, -0.0014839000000000, 0.0004365100000000 ] - [ -0.0000587200000000, -0.0003448500000000, 0.0001355400000000 ] - [ 0.0006830400000000, -0.0008487900000000, -0.0004807500000000 ] - [ 0.0003004300000000, -0.0038282200000000, -0.0018664700000000 ] - [ -0.0010252500000000, 0.0003319400000000, 0.0003100900000000 ] - [ 0.0008640900000000, 0.0078406900000000, -0.0018318100000000 ] - [ -0.0014467900000000, 0.0010569900000000, -0.0002399400000000 ] - [ 0.0060185100000000, 0.0010068200000000, -0.0025615700000000 ] - [ -0.0090349600000000, 0.0033053400000000, 0.0028081900000000 ] - [ 0.0003974300000000, -0.0005681500000000, -0.0006831700000000 ] - [ -0.0005533900000000, -0.0014685000000000, -0.0000465900000000 ] - [ 0.1381591500000000, -0.0091323500000000, -0.1482662800000000 ] - [ -0.0000043800000000, -0.0000142100000000, -0.0013648800000000 ] - [ 0.0009741100000000, 0.0005678400000000, -0.0017732600000000 ] - [ 0.0000960600000000, 0.0005031700000000, -0.0009407400000000 ] - [ 0.0082975000000000, -0.0486909200000000, -0.0702849300000000 ] - [ -0.0018534300000000, -0.0000493500000000, -0.0023625600000000 ] - [ 0.0007969200000000, -0.0008396100000000, -0.0013634500000000 ] - [ -0.0004239900000000, 0.0005218200000000, -0.0003955100000000 ] - [ -0.0007985500000000, -0.0006559400000000, 0.0016079900000000 ] - [ 0.0004922800000000, -0.0004994600000000, 0.0007646100000000 ] - [ -0.0010658400000000, 0.0006672400000000, 0.0051425700000000 ] - [ 0.0014599800000000, -0.0006816800000000, 0.0020347900000000 ] - [ -0.0026882500000000, 0.0006505100000000, 0.0088945800000000 ] - [ 0.0005919200000000, -0.0004186600000000, 0.0015815400000000 ] - [ -0.0005654200000000, -0.0000692000000000, 0.0005742600000000 ] - [ -0.0001780700000000, -0.0001880100000000, 0.0001480700000000 ] - [ -0.0019088400000000, -0.0002509700000000, 0.0013305700000000 ] - [ 0.0006174400000000, 0.0002021800000000, -0.0023092600000000 ] - [ -0.0024807600000000, 0.0031326900000000, -0.0004406000000000 ] - [ 0.0013387300000000, 0.0014207600000000, -0.0034431700000000 ] - [ -0.0033814600000000, 0.0017672600000000, 0.0022045500000000 ] - [ 0.0041968400000000, 0.0061473400000000, 0.0044090000000000 ] - [ -0.0002795600000000, 0.0004622600000000, 0.0007601600000000 ] - [ 0.0008759500000000, -0.0008413400000000, 0.0000293800000000 ] - [ -0.0000110000000000, -0.0002314100000000, 0.0017095700000000 ] - [ 0.0024451500000000, -0.0048118100000000, 0.0043812800000000 ] - [ 0.0001370700000000, 0.0009148000000000, 0.0014059200000000 ] - [ 0.0008979500000000, 0.0022527400000000, 0.0012913600000000 ] - [ 0.0028910000000000, 0.0024533600000000, 0.0022326500000000 ] - [ -0.0029225100000000, 0.0006316300000000, 0.0043469600000000 ] - [ 0.0002185800000000, -0.0011338700000000, 0.0011130800000000 ] - [ -0.0013885200000000, -0.0005484200000000, 0.0021629100000000 ] - [ -0.0026380200000000, 0.0033744000000000, 0.0039325200000000 ] - [ 0.0005352700000000, 0.0006238700000000, 0.0011379200000000 ] - [ -0.0006316100000000, -0.0009674300000000, 0.0015129300000000 ] - [ 0.0001436800000000, 0.0000018000000000, 0.0009753800000000 ] - [ 0.0169072900000000, 0.0958158000000000, -0.1240030400000000 ] - [ -0.0016062600000000, 0.0004143800000000, -0.0026410100000000 ] - [ -0.0002077300000000, 0.0012961700000000, -0.0009260600000000 ] - [ -0.0006269100000000, 0.0003829400000000, -0.0005858700000000 ]- atom: 49 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ -0.0001585700000000, 0.0008127900000000, -0.0001803500000000 ] - [ 0.0001410800000000, 0.0000084700000000, 0.0002903900000000 ] - [ -0.0003019500000000, -0.0006048500000000, -0.0011510400000000 ] - [ 0.0000485100000000, 0.0007590700000000, 0.0009058600000000 ] - [ 0.0031704500000000, 0.0008502500000000, 0.0004866500000000 ] - [ -0.0015184300000000, -0.0001305600000000, -0.0005520500000000 ] - [ 0.0002720300000000, -0.0003505000000000, 0.0000353200000000 ] - [ -0.0003635800000000, 0.0005989800000000, -0.0002055000000000 ] - [ -0.0000904200000000, -0.0002662900000000, 0.0068718000000000 ] - [ -0.0020891800000000, -0.0003017600000000, -0.0018750500000000 ] - [ 0.0000626900000000, -0.0002977000000000, -0.0000691900000000 ] - [ -0.0002181100000000, -0.0002077900000000, -0.0002251400000000 ] - [ -0.0006682600000000, 0.0002132000000000, 0.0003222200000000 ] - [ 0.0013950400000000, -0.0028481700000000, 0.0007552500000000 ] - [ -0.0012569100000000, -0.0008209200000000, 0.0004104100000000 ] - [ 0.0022690600000000, 0.0019998800000000, 0.0002526600000000 ] - [ 0.0009503100000000, 0.0010017900000000, 0.0016221800000000 ] - [ -0.0016010400000000, -0.0015897800000000, 0.0000093100000000 ] - [ 0.0228980400000000, 0.0075051100000000, -0.0036064900000000 ] - [ -0.0111608400000000, 0.0072122900000000, -0.0010932200000000 ] - [ -0.0005625900000000, 0.0006736100000000, 0.0025171700000000 ] - [ -0.0008077600000000, 0.0015636100000000, -0.0097321600000000 ] - [ 0.0003953700000000, 0.0002549400000000, 0.0000837300000000 ] - [ 0.0003977400000000, 0.0002270700000000, -0.0007541900000000 ] - [ 0.0205009300000000, -0.0055638200000000, 0.0047072000000000 ] - [ -0.0080897200000000, -0.0067806900000000, 0.0044131700000000 ] - [ 0.0019194900000000, -0.0020416600000000, -0.0012385300000000 ] - [ -0.0008784000000000, 0.0004483900000000, 0.0002354200000000 ] - [ 0.0017750600000000, 0.0004561300000000, 0.0008630100000000 ] - [ -0.0018303200000000, -0.0005763500000000, -0.0012775600000000 ] - [ -0.0000841300000000, 0.0007189500000000, 0.0011306900000000 ] - [ -0.0005044400000000, 0.0008288300000000, -0.0010974500000000 ] - [ -0.0015888000000000, 0.0001627200000000, -0.0045441100000000 ] - [ 0.0018146800000000, -0.0011495800000000, 0.0016223700000000 ] - [ -0.0000458500000000, -0.0002041200000000, -0.0005456000000000 ] - [ 0.0004097600000000, -0.0001092100000000, 0.0007670700000000 ] - [ 0.0028863600000000, -0.0024460300000000, 0.0002053100000000 ] - [ -0.0042965200000000, 0.0007916100000000, -0.0014797600000000 ] - [ 0.0036802900000000, 0.0035120100000000, -0.0000683300000000 ] - [ -0.0048216200000000, -0.0006150000000000, -0.0012506500000000 ] - [ 0.0002672300000000, -0.0005642700000000, 0.0000831800000000 ] - [ -0.0006655500000000, -0.0003762600000000, -0.0011653200000000 ] - [ 0.0028917100000000, -0.0001655400000000, 0.0034062700000000 ] - [ -0.0027190100000000, 0.0005193700000000, -0.0024911800000000 ] - [ -0.0118186900000000, 0.0006019300000000, 0.0054114100000000 ] - [ 0.1828917300000000, 0.0093308200000000, 0.0897667000000000 ] - [ -0.0007688300000000, 0.0000530600000000, 0.0003378100000000 ] - [ 0.0011760100000000, 0.0000319200000000, 0.0007009700000000 ] - [ -0.2859488500000000, -0.0146796000000000, -0.1208294600000000 ] - [ 0.0103542900000000, -0.0000903400000000, 0.0004545500000000 ] - [ -0.0002800600000000, -0.0002032400000000, -0.0006385400000000 ] - [ 0.0011975900000000, -0.0002373600000000, -0.0002719900000000 ] - [ -0.0007720000000000, 0.0000501900000000, -0.0015667200000000 ] - [ 0.0031391800000000, 0.0011188100000000, 0.0024544800000000 ] - [ 0.0004526200000000, 0.0003324000000000, -0.0007044900000000 ] - [ 0.0006654200000000, 0.0001676100000000, 0.0000451000000000 ] - [ -0.0002231100000000, 0.0002781600000000, -0.0001602300000000 ] - [ 0.0012602300000000, -0.0004853900000000, 0.0009598800000000 ] - [ -0.0008773500000000, -0.0024993000000000, -0.0018723100000000 ] - [ 0.0018178100000000, 0.0003051900000000, 0.0015061500000000 ] - [ 0.0234732100000000, -0.0012177000000000, -0.0010748800000000 ] - [ 0.0391046200000000, 0.0014001000000000, -0.0020097600000000 ] - [ 0.0005766900000000, -0.0004398100000000, -0.0008499300000000 ] - [ 0.0002205700000000, -0.0006288000000000, -0.0007316500000000 ] - [ -0.0004789600000000, 0.0001339600000000, 0.0008013700000000 ] - [ -0.0006742200000000, 0.0006014000000000, 0.0002805900000000 ] - [ 0.0008964200000000, 0.0006032300000000, 0.0009280700000000 ] - [ -0.0031032700000000, -0.0008795700000000, 0.0002351300000000 ] - [ -0.0037966600000000, 0.0026187600000000, -0.0034371700000000 ] - [ 0.0029022900000000, -0.0007876800000000, 0.0004526300000000 ] - [ -0.0009297500000000, -0.0010146200000000, 0.0001181300000000 ] - [ 0.0011875400000000, -0.0000455100000000, 0.0002710600000000 ] - [ 0.0001064600000000, 0.0006928700000000, 0.0003596200000000 ] - [ -0.0007969900000000, 0.0012584500000000, 0.0004809300000000 ] - [ 0.0003370900000000, 0.0005112200000000, -0.0004542500000000 ] - [ 0.0002554500000000, 0.0007279800000000, -0.0008741200000000 ] - [ -0.0003935600000000, -0.0015882100000000, 0.0058298500000000 ] - [ 0.0000281000000000, 0.0013673300000000, -0.0005146100000000 ] - [ -0.0002391800000000, 0.0007970900000000, 0.0008681700000000 ] - [ 0.0001625300000000, 0.0002141100000000, -0.0001416800000000 ] - [ 0.0002879100000000, -0.0007511200000000, -0.0001903400000000 ] - [ -0.0003006500000000, 0.0001191700000000, 0.0000850000000000 ] - [ 0.0047558800000000, -0.0008473800000000, -0.0026318000000000 ] - [ 0.0090410600000000, -0.0087602500000000, 0.0135205500000000 ] - [ 0.0018657600000000, -0.0011826400000000, -0.0019840700000000 ] - [ 0.0043762200000000, 0.0051509200000000, 0.0159380600000000 ] - [ 0.0001204700000000, -0.0001200600000000, -0.0004385100000000 ] - [ -0.0009759400000000, -0.0005035400000000, -0.0001777300000000 ] - [ -0.0006123100000000, 0.0007230200000000, 0.0005546200000000 ] - [ -0.0000161000000000, 0.0006482700000000, 0.0011776600000000 ] - [ -0.0000775900000000, 0.0011921200000000, -0.0011177700000000 ] - [ 0.0004965900000000, -0.0004029200000000, 0.0024902200000000 ] - [ -0.0020015400000000, 0.0009227400000000, -0.0065844800000000 ] - [ 0.0031982700000000, 0.0003163100000000, 0.0017290500000000 ] - [ -0.0001540900000000, 0.0007079400000000, -0.0004612100000000 ] - [ 0.0001884100000000, 0.0005995600000000, 0.0001005300000000 ] - [ -0.0008415100000000, 0.0006089200000000, -0.0004401500000000 ] - [ 0.0012311100000000, 0.0007450000000000, 0.0006502800000000 ] - [ -0.0030925400000000, 0.0020134600000000, -0.0042307000000000 ] - [ 0.0021176400000000, -0.0007930000000000, 0.0017175900000000 ] - [ -0.0044953700000000, -0.0014220100000000, -0.0001421600000000 ] - [ 0.0019543300000000, -0.0000662300000000, 0.0007818500000000 ] - [ -0.0063713200000000, 0.0004511700000000, 0.0019503700000000 ] - [ 0.0025362200000000, -0.0014267900000000, -0.0002920600000000 ] - [ 0.0029454600000000, -0.0041229500000000, -0.0007007200000000 ] - [ -0.0011414800000000, 0.0021660400000000, -0.0002629400000000 ] - [ 0.0029333600000000, 0.0036354100000000, 0.0043417600000000 ] - [ -0.0011368500000000, -0.0028980600000000, -0.0010585700000000 ] - [ 0.0009580400000000, 0.0005649300000000, 0.0049940300000000 ] - [ 0.0000144200000000, 0.0006607000000000, -0.0025968500000000 ] - [ -0.0003529200000000, 0.0002441500000000, 0.0001598800000000 ] - [ -0.0003791300000000, 0.0003194600000000, -0.0004059500000000 ]- atom: 49 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ 0.0003092800000000, -0.0003335900000000, 0.0004358000000000 ] - [ 0.0000155100000000, 0.0004711400000000, -0.0000341700000000 ] - [ 0.0004520500000000, 0.0010855400000000, 0.0014112400000000 ] - [ 0.0001103400000000, -0.0002754400000000, -0.0006475900000000 ] - [ -0.0033323000000000, -0.0003629400000000, -0.0007182700000000 ] - [ 0.0013670200000000, 0.0006071800000000, 0.0002889800000000 ] - [ -0.0004260000000000, 0.0008326800000000, -0.0002909000000000 ] - [ 0.0002103700000000, -0.0001181800000000, -0.0000517800000000 ] - [ -0.0000013000000000, -0.0002146900000000, -0.0071209200000000 ] - [ 0.0019345200000000, -0.0001802900000000, 0.0016333900000000 ] - [ -0.0002143800000000, -0.0001813700000000, -0.0001869900000000 ] - [ 0.0000637400000000, -0.0002719400000000, -0.0000298500000000 ] - [ 0.0008215600000000, -0.0006966900000000, -0.0000656600000000 ] - [ -0.0012333100000000, 0.0023819800000000, -0.0004925800000000 ] - [ 0.0014130200000000, 0.0003467400000000, -0.0001555700000000 ] - [ -0.0021143500000000, -0.0024815600000000, 0.0000110200000000 ] - [ -0.0017643300000000, -0.0017089000000000, -0.0009998400000000 ] - [ 0.0008144800000000, 0.0008680800000000, 0.0006067500000000 ] - [ -0.0243524500000000, -0.0090698600000000, 0.0046066200000000 ] - [ 0.0103582700000000, -0.0078740500000000, 0.0016752200000000 ] - [ 0.0013447300000000, 0.0000435900000000, -0.0031508300000000 ] - [ 0.0016109700000000, -0.0008673100000000, 0.0091331500000000 ] - [ 0.0003961500000000, 0.0004666000000000, -0.0007061700000000 ] - [ 0.0003984600000000, 0.0004940500000000, 0.0001379100000000 ] - [ -0.0200326700000000, 0.0053996400000000, -0.0057798000000000 ] - [ 0.0088654500000000, 0.0060049500000000, -0.0049884600000000 ] - [ -0.0011459300000000, 0.0013239800000000, 0.0006165500000000 ] - [ 0.0016797200000000, -0.0011582600000000, -0.0008503600000000 ] - [ -0.0025769800000000, 0.0002661800000000, -0.0002626400000000 ] - [ 0.0010356700000000, 0.0012918400000000, 0.0019073300000000 ] - [ -0.0007147500000000, -0.0000060400000000, -0.0005242000000000 ] - [ -0.0002880800000000, -0.0001068900000000, 0.0017215800000000 ] - [ 0.0019929200000000, -0.0004968300000000, 0.0050789200000000 ] - [ -0.0014037400000000, 0.0008067100000000, -0.0010742400000000 ] - [ 0.0004491800000000, -0.0001320400000000, 0.0010790400000000 ] - [ -0.0000007400000000, -0.0002268700000000, -0.0002312200000000 ] - [ -0.0032482700000000, 0.0028043400000000, -0.0007331100000000 ] - [ 0.0038805600000000, -0.0004667700000000, 0.0009437000000000 ] - [ -0.0040439800000000, -0.0031922300000000, -0.0004684400000000 ] - [ 0.0044188100000000, 0.0009650400000000, 0.0007227400000000 ] - [ -0.0006714600000000, 0.0002323300000000, -0.0006122700000000 ] - [ 0.0002582600000000, 0.0000374700000000, 0.0006278300000000 ] - [ -0.0032882800000000, -0.0002035000000000, -0.0039443800000000 ] - [ 0.0023112700000000, -0.0008598200000000, 0.0019443000000000 ] - [ 0.0122470000000000, -0.0002614600000000, -0.0049375900000000 ] - [ -0.1726102400000000, -0.0084457400000000, -0.0822818800000000 ] - [ 0.0011713600000000, 0.0002888200000000, 0.0001996500000000 ] - [ -0.0007629800000000, 0.0003082700000000, -0.0001612300000000 ] - [ 0.2777075100000000, 0.0138263300000000, 0.1130449200000000 ] - [ -0.0093713800000000, -0.0004989800000000, -0.0011892600000000 ] - [ 0.0012730400000000, -0.0003852400000000, -0.0001050100000000 ] - [ -0.0002033000000000, -0.0003498600000000, -0.0004685400000000 ] - [ 0.0017629400000000, 0.0005386300000000, 0.0008252100000000 ] - [ -0.0021454300000000, -0.0005332500000000, -0.0031982800000000 ] - [ 0.0005390300000000, 0.0002535600000000, -0.0000363500000000 ] - [ 0.0003299000000000, 0.0004166100000000, -0.0007860800000000 ] - [ 0.0009886000000000, -0.0008874300000000, 0.0005900000000000 ] - [ -0.0004855800000000, -0.0001072400000000, -0.0005381800000000 ] - [ 0.0016288800000000, 0.0019219900000000, 0.0023081400000000 ] - [ -0.0010464800000000, -0.0009035300000000, -0.0010917100000000 ] - [ -0.0230978700000000, -0.0000354700000000, -0.0003409800000000 ] - [ -0.0376598900000000, -0.0026285100000000, 0.0005958600000000 ] - [ 0.0001659000000000, -0.0008362000000000, -0.0005371000000000 ] - [ 0.0005106600000000, -0.0006455800000000, -0.0006537000000000 ] - [ -0.0005133800000000, 0.0004505000000000, -0.0000583500000000 ] - [ -0.0003217800000000, -0.0000160300000000, 0.0004575600000000 ] - [ -0.0018862700000000, -0.0000177200000000, -0.0001798400000000 ] - [ 0.0021089000000000, 0.0014718300000000, 0.0005069300000000 ] - [ 0.0038302100000000, -0.0036933300000000, 0.0031831700000000 ] - [ -0.0028284400000000, -0.0002341900000000, -0.0007468000000000 ] - [ 0.0009920800000000, -0.0000075500000000, -0.0003987100000000 ] - [ -0.0011245500000000, -0.0009878600000000, -0.0005603400000000 ] - [ 0.0006328200000000, 0.0005813200000000, -0.0017416200000000 ] - [ 0.0015347800000000, 0.0000155900000000, -0.0018771200000000 ] - [ 0.0004018800000000, 0.0007619100000000, -0.0009321100000000 ] - [ 0.0004807500000000, 0.0005423900000000, -0.0005122000000000 ] - [ 0.0003279700000000, 0.0026270100000000, -0.0055685300000000 ] - [ -0.0001001200000000, -0.0003315900000000, 0.0007892800000000 ] - [ 0.0001778500000000, 0.0002301000000000, -0.0005824900000000 ] - [ -0.0002328200000000, 0.0008152000000000, 0.0004258500000000 ] - [ -0.0003501900000000, -0.0002803600000000, 0.0004755000000000 ] - [ 0.0002312000000000, -0.0011502800000000, 0.0001987300000000 ] - [ -0.0048192000000000, -0.0001907000000000, 0.0029334400000000 ] - [ -0.0091006200000000, 0.0076666200000000, -0.0131071200000000 ] - [ -0.0026378000000000, 0.0005971100000000, 0.0015819600000000 ] - [ -0.0052486200000000, -0.0057185900000000, -0.0163216200000000 ] - [ -0.0008924900000000, -0.0004796600000000, 0.0000173500000000 ] - [ 0.0002024600000000, -0.0000911600000000, -0.0002501300000000 ] - [ -0.0001244700000000, 0.0005482200000000, 0.0008332600000000 ] - [ -0.0007197300000000, 0.0006254400000000, 0.0002088500000000 ] - [ -0.0006581000000000, 0.0000860100000000, 0.0025046500000000 ] - [ -0.0012368200000000, 0.0016774400000000, -0.0010998500000000 ] - [ 0.0021013100000000, 0.0001335100000000, 0.0062829400000000 ] - [ -0.0031399000000000, 0.0007157700000000, -0.0020048300000000 ] - [ 0.0002197400000000, 0.0003163000000000, 0.0001744400000000 ] - [ -0.0001229200000000, 0.0004311600000000, -0.0003847300000000 ] - [ 0.0016173300000000, -0.0000246800000000, 0.0008574600000000 ] - [ -0.0004612500000000, -0.0001493600000000, -0.0002252000000000 ] - [ 0.0038876300000000, -0.0014229500000000, 0.0046838400000000 ] - [ -0.0013442900000000, 0.0013793000000000, -0.0012799200000000 ] - [ 0.0037582900000000, 0.0001021300000000, 0.0015429500000000 ] - [ -0.0026877500000000, -0.0011967000000000, 0.0006096200000000 ] - [ 0.0056482300000000, -0.0016505900000000, -0.0005670800000000 ] - [ -0.0032732600000000, 0.0001451900000000, 0.0016744400000000 ] - [ -0.0039269300000000, 0.0035351900000000, 0.0014439100000000 ] - [ 0.0001248500000000, -0.0027406100000000, 0.0010017100000000 ] - [ -0.0039309500000000, -0.0042355600000000, -0.0036152500000000 ] - [ 0.0001281600000000, 0.0023028700000000, 0.0017929100000000 ] - [ -0.0017199600000000, 0.0000286100000000, -0.0054192400000000 ] - [ -0.0007921500000000, -0.0000672200000000, 0.0021538000000000 ] - [ -0.0004166900000000, 0.0003488700000000, -0.0005820700000000 ] - [ -0.0003956300000000, 0.0002714000000000, -0.0000191300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003700600000000, -0.0008980300000000, 0.0003538700000000 ] - [ -0.0003221600000000, -0.0002892900000000, 0.0002989800000000 ] - [ -0.0000568100000000, 0.0012548600000000, -0.0002205800000000 ] - [ 0.0005929900000000, 0.0008137300000000, 0.0001236400000000 ] - [ 0.0010738400000000, 0.0012163400000000, -0.0023671200000000 ] - [ -0.0003795000000000, 0.0007864500000000, 0.0001083300000000 ] - [ -0.0000243000000000, -0.0010634600000000, 0.0001864000000000 ] - [ -0.0000947000000000, -0.0002252000000000, -0.0001237800000000 ] - [ -0.0001954100000000, 0.0034924800000000, -0.0002968000000000 ] - [ 0.0003770900000000, 0.0006640300000000, -0.0004064400000000 ] - [ -0.0000880500000000, -0.0015169700000000, -0.0001348000000000 ] - [ -0.0001278900000000, -0.0009984800000000, -0.0001120400000000 ] - [ 0.0003012100000000, -0.0000569300000000, -0.0002210200000000 ] - [ -0.0007292100000000, -0.0023307900000000, -0.0011816100000000 ] - [ -0.0004824400000000, -0.0007633300000000, 0.0004057900000000 ] - [ 0.0009178400000000, -0.0022879800000000, 0.0012970500000000 ] - [ 0.0014779600000000, -0.0055965800000000, -0.0015523400000000 ] - [ -0.0010064500000000, -0.0024432800000000, -0.0001019900000000 ] - [ 0.0085943100000000, 0.0248186900000000, -0.0069502800000000 ] - [ 0.0027063400000000, 0.0015234500000000, -0.0015128200000000 ] - [ -0.0007879500000000, 0.0035316800000000, 0.0015550600000000 ] - [ 0.0000877100000000, 0.0080531600000000, 0.0008334800000000 ] - [ 0.0005097100000000, -0.0018563800000000, -0.0004017700000000 ] - [ 0.0006102900000000, -0.0018237000000000, -0.0003641700000000 ] - [ -0.0070743500000000, 0.0207062000000000, -0.0092149300000000 ] - [ -0.0009709500000000, 0.0013928200000000, -0.0005832900000000 ] - [ -0.0013547400000000, -0.0060868400000000, -0.0022147700000000 ] - [ 0.0007595000000000, -0.0025117700000000, -0.0003189000000000 ] - [ -0.0012259500000000, -0.0006378800000000, 0.0037573700000000 ] - [ 0.0000701700000000, -0.0000250600000000, 0.0004620900000000 ] - [ -0.0010335000000000, -0.0004959900000000, -0.0011781200000000 ] - [ -0.0000303600000000, 0.0000356100000000, 0.0003294900000000 ] - [ 0.0009451000000000, 0.0019303000000000, 0.0034473900000000 ] - [ 0.0000607700000000, 0.0009950800000000, 0.0007428600000000 ] - [ -0.0000443000000000, -0.0012966500000000, -0.0002974800000000 ] - [ 0.0003240900000000, -0.0013483500000000, 0.0002754300000000 ] - [ -0.0059748900000000, -0.0041368600000000, 0.0017273700000000 ] - [ 0.0026912800000000, -0.0001179900000000, 0.0009548600000000 ] - [ 0.0061269500000000, -0.0031170200000000, -0.0056947200000000 ] - [ -0.0031936400000000, 0.0006195000000000, -0.0024149600000000 ] - [ -0.0003052400000000, -0.0017939300000000, -0.0010496500000000 ] - [ 0.0000571100000000, -0.0010531500000000, 0.0001694700000000 ] - [ -0.0002155900000000, 0.0014596400000000, 0.0037372900000000 ] - [ -0.0001691800000000, 0.0002644600000000, 0.0007525200000000 ] - [ 0.0004197600000000, 0.0035535300000000, -0.0020904100000000 ] - [ 0.0088862400000000, 0.0398450200000000, 0.0036287700000000 ] - [ 0.0001706200000000, -0.0015617900000000, 0.0005106800000000 ] - [ 0.0003933500000000, -0.0027069300000000, 0.0002294700000000 ] - [ -0.0124630800000000, -0.0917107800000000, 0.0221234000000000 ] - [ 0.0006811800000000, -0.0017710400000000, 0.0007149200000000 ] - [ 0.0005912200000000, 0.0026776800000000, -0.0008431300000000 ] - [ 0.0005517500000000, 0.0007392300000000, -0.0007348700000000 ] - [ 0.0007478200000000, -0.0010718600000000, -0.0014700600000000 ] - [ -0.0003347500000000, -0.0006551400000000, -0.0012699000000000 ] - [ 0.0004579400000000, 0.0012885800000000, -0.0000893900000000 ] - [ 0.0006202500000000, 0.0009463300000000, 0.0000071000000000 ] - [ 0.0014299500000000, 0.0019565200000000, -0.0011043100000000 ] - [ -0.0001499400000000, 0.0004989900000000, -0.0003076900000000 ] - [ -0.0011598500000000, 0.0001409400000000, 0.0032285000000000 ] - [ 0.0006834800000000, -0.0012011100000000, 0.0010022600000000 ] - [ -0.0019096600000000, -0.0080186700000000, 0.0021939400000000 ] - [ 0.0028301000000000, -0.0096277000000000, 0.0002986600000000 ] - [ 0.0005860800000000, 0.0012713100000000, -0.0013501900000000 ] - [ 0.0004041400000000, 0.0007414300000000, -0.0009811700000000 ] - [ -0.0006569600000000, 0.0014234000000000, -0.0003384600000000 ] - [ -0.0001870800000000, 0.0011039100000000, 0.0005492100000000 ] - [ -0.0001897000000000, -0.0002464200000000, 0.0001476300000000 ] - [ -0.0016681400000000, -0.0005979600000000, -0.0010487300000000 ] - [ 0.0040412500000000, 0.0034168700000000, -0.0068025600000000 ] - [ -0.0007943400000000, -0.0009352600000000, -0.0002264500000000 ] - [ -0.0006704200000000, 0.0013280500000000, 0.0017471500000000 ] - [ 0.0006449300000000, 0.0001522300000000, 0.0004740800000000 ] - [ 0.0011283300000000, -0.0008132000000000, -0.0024042800000000 ] - [ 0.0001407500000000, -0.0003562900000000, -0.0003745600000000 ] - [ 0.0003592400000000, 0.0015479700000000, -0.0002107800000000 ] - [ 0.0001560800000000, 0.0014928700000000, -0.0006580800000000 ] - [ -0.0003858900000000, 0.0018496800000000, -0.0054514600000000 ] - [ 0.0003019500000000, 0.0001892700000000, -0.0001621900000000 ] - [ 0.0003760200000000, 0.0010899400000000, 0.0011021200000000 ] - [ -0.0002700300000000, 0.0010623000000000, 0.0003587500000000 ] - [ -0.0005776800000000, 0.0006659600000000, 0.0003161200000000 ] - [ 0.0001754600000000, 0.0012821000000000, 0.0004092000000000 ] - [ 0.0040612700000000, -0.0039654500000000, -0.0006765000000000 ] - [ -0.0142970900000000, -0.0015961600000000, -0.0115858600000000 ] - [ -0.0004374700000000, -0.0020715100000000, -0.0000983000000000 ] - [ 0.0108294100000000, -0.0037316200000000, 0.0147963700000000 ] - [ -0.0003039300000000, 0.0008953900000000, -0.0003486100000000 ] - [ -0.0008866000000000, 0.0016934300000000, -0.0005149700000000 ] - [ -0.0001778300000000, 0.0015301700000000, 0.0004302400000000 ] - [ -0.0005600000000000, 0.0014373600000000, 0.0003356600000000 ] - [ 0.0001619400000000, 0.0001161200000000, 0.0000097400000000 ] - [ -0.0002418900000000, -0.0002328700000000, 0.0002788800000000 ] - [ 0.0004890200000000, -0.0030448700000000, -0.0036796600000000 ] - [ -0.0005708900000000, -0.0010182800000000, -0.0010322800000000 ] - [ -0.0000004200000000, 0.0020174800000000, 0.0001464500000000 ] - [ -0.0000519400000000, 0.0013469300000000, -0.0001205700000000 ] - [ -0.0001191300000000, 0.0016765100000000, 0.0016839000000000 ] - [ 0.0006177100000000, 0.0006184400000000, 0.0002159000000000 ] - [ -0.0006413100000000, 0.0016414900000000, -0.0041884000000000 ] - [ 0.0000992100000000, 0.0003770400000000, -0.0001357300000000 ] - [ 0.0009368400000000, 0.0077605200000000, -0.0000955500000000 ] - [ -0.0010788800000000, -0.0005897100000000, 0.0009538500000000 ] - [ -0.0020069100000000, 0.0125529500000000, 0.0041171200000000 ] - [ 0.0001932400000000, -0.0003657500000000, 0.0009513400000000 ] - [ -0.0044481300000000, 0.0027134000000000, 0.0016868100000000 ] - [ 0.0021125300000000, 0.0003650100000000, 0.0008456100000000 ] - [ 0.0033180000000000, 0.0026931100000000, 0.0043236000000000 ] - [ -0.0029431300000000, 0.0003841700000000, 0.0007667100000000 ] - [ -0.0014674100000000, -0.0031617100000000, -0.0026702600000000 ] - [ -0.0003557900000000, -0.0009576600000000, -0.0004037300000000 ] - [ -0.0001225600000000, 0.0017510900000000, 0.0004456400000000 ] - [ -0.0002350100000000, 0.0013884200000000, -0.0001650500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002144000000000, 0.0013748900000000, -0.0000948800000000 ] - [ 0.0004719300000000, 0.0007701500000000, -0.0000442500000000 ] - [ 0.0002118700000000, -0.0007733700000000, 0.0004813500000000 ] - [ -0.0004390200000000, -0.0003379000000000, 0.0001303400000000 ] - [ -0.0012474000000000, -0.0007239600000000, 0.0021171500000000 ] - [ 0.0002335800000000, -0.0003043800000000, -0.0003609900000000 ] - [ -0.0001309600000000, 0.0015430100000000, -0.0004460700000000 ] - [ -0.0000559200000000, 0.0006996100000000, -0.0001311200000000 ] - [ 0.0000652700000000, -0.0039676900000000, -0.0000215000000000 ] - [ -0.0005216100000000, -0.0011425600000000, 0.0001502400000000 ] - [ -0.0000677300000000, 0.0010363800000000, -0.0001194800000000 ] - [ -0.0000233400000000, 0.0005177200000000, -0.0001425000000000 ] - [ -0.0001434400000000, -0.0004201400000000, 0.0004753400000000 ] - [ 0.0008673100000000, 0.0018688400000000, 0.0014204500000000 ] - [ 0.0006456800000000, 0.0002864000000000, -0.0001523400000000 ] - [ -0.0007826700000000, 0.0017951500000000, -0.0010518900000000 ] - [ -0.0022613500000000, 0.0048597300000000, 0.0021475600000000 ] - [ 0.0002141600000000, 0.0017349200000000, 0.0007199600000000 ] - [ -0.0103482000000000, -0.0263578700000000, 0.0079851300000000 ] - [ -0.0034385800000000, -0.0023024700000000, 0.0021403100000000 ] - [ 0.0015722500000000, -0.0028144900000000, -0.0021815400000000 ] - [ 0.0007219300000000, -0.0073499000000000, -0.0013834900000000 ] - [ 0.0002849800000000, 0.0025727500000000, -0.0002209600000000 ] - [ 0.0001846100000000, 0.0025422800000000, -0.0002561700000000 ] - [ 0.0072025600000000, -0.0208567800000000, 0.0079601900000000 ] - [ 0.0018108500000000, -0.0020558000000000, -0.0000706600000000 ] - [ 0.0021589200000000, 0.0053859100000000, 0.0016154200000000 ] - [ 0.0000383400000000, 0.0017861200000000, -0.0003015800000000 ] - [ 0.0004217100000000, 0.0013597100000000, -0.0031291500000000 ] - [ -0.0008558500000000, 0.0007547700000000, 0.0001682000000000 ] - [ 0.0002335900000000, 0.0012009300000000, 0.0017977800000000 ] - [ -0.0007623000000000, 0.0006718600000000, 0.0002990400000000 ] - [ -0.0005258900000000, -0.0022613500000000, -0.0028801800000000 ] - [ 0.0003326200000000, -0.0013206900000000, -0.0002105900000000 ] - [ 0.0004525500000000, 0.0009555100000000, 0.0008418100000000 ] - [ 0.0000792000000000, 0.0010068000000000, 0.0002588400000000 ] - [ 0.0055111000000000, 0.0044805200000000, -0.0022368200000000 ] - [ -0.0030652500000000, 0.0004577800000000, -0.0014816900000000 ] - [ -0.0065889700000000, 0.0034270500000000, 0.0051947000000000 ] - [ 0.0028174600000000, -0.0002860000000000, 0.0018886300000000 ] - [ -0.0001054600000000, 0.0014601100000000, 0.0005096300000000 ] - [ -0.0004583100000000, 0.0007199100000000, -0.0006985200000000 ] - [ -0.0001972400000000, -0.0018350300000000, -0.0042848200000000 ] - [ -0.0002232500000000, -0.0006096500000000, -0.0012758100000000 ] - [ 0.0000157400000000, -0.0032352700000000, 0.0026493200000000 ] - [ -0.0093815100000000, -0.0396497600000000, -0.0036148700000000 ] - [ 0.0002447000000000, 0.0018980700000000, 0.0000236000000000 ] - [ -0.0000018200000000, 0.0030455300000000, 0.0002974300000000 ] - [ 0.0160633300000000, 0.0916880700000000, -0.0220491900000000 ] - [ 0.0002740800000000, 0.0011865700000000, -0.0014655600000000 ] - [ 0.0004083000000000, -0.0032632600000000, 0.0001061700000000 ] - [ 0.0004382600000000, -0.0013253000000000, -0.0000073800000000 ] - [ 0.0002572900000000, 0.0016519800000000, 0.0007294700000000 ] - [ 0.0013157600000000, 0.0012329400000000, 0.0005124300000000 ] - [ 0.0005368600000000, -0.0007002500000000, -0.0006509500000000 ] - [ 0.0003715600000000, -0.0003577100000000, -0.0007513300000000 ] - [ -0.0006473600000000, -0.0025538000000000, 0.0015196400000000 ] - [ 0.0009157000000000, -0.0010960000000000, 0.0007252800000000 ] - [ 0.0019416400000000, -0.0007121200000000, -0.0028057400000000 ] - [ 0.0000819800000000, 0.0006112100000000, -0.0005841600000000 ] - [ 0.0026572500000000, 0.0067443300000000, -0.0035740700000000 ] - [ -0.0023102200000000, 0.0083168900000000, -0.0016832600000000 ] - [ 0.0001448700000000, -0.0025452200000000, -0.0000345000000000 ] - [ 0.0003363800000000, -0.0020141300000000, -0.0004043200000000 ] - [ -0.0003415000000000, -0.0008368100000000, 0.0010743700000000 ] - [ -0.0008040200000000, -0.0005219900000000, 0.0001942500000000 ] - [ -0.0008106500000000, 0.0008337000000000, 0.0005891200000000 ] - [ 0.0006814800000000, 0.0011962000000000, 0.0017833600000000 ] - [ -0.0039327000000000, -0.0044543200000000, 0.0064616300000000 ] - [ 0.0008422200000000, -0.0001017700000000, -0.0000603000000000 ] - [ 0.0007484300000000, -0.0023534700000000, -0.0020483600000000 ] - [ -0.0005873200000000, -0.0011808600000000, -0.0007632800000000 ] - [ -0.0003904900000000, 0.0020800100000000, 0.0010084900000000 ] - [ 0.0006012200000000, 0.0016223600000000, -0.0010242000000000 ] - [ 0.0003783200000000, -0.0002723500000000, -0.0011798000000000 ] - [ 0.0005815000000000, -0.0002186100000000, -0.0007265200000000 ] - [ 0.0003220400000000, -0.0008031600000000, 0.0056970400000000 ] - [ -0.0003656900000000, 0.0008333500000000, 0.0004505200000000 ] - [ -0.0004411300000000, -0.0000589700000000, -0.0008258600000000 ] - [ 0.0002033600000000, -0.0000262000000000, -0.0000733700000000 ] - [ 0.0005054100000000, -0.0016964500000000, -0.0000273300000000 ] - [ -0.0002356300000000, -0.0023149300000000, -0.0001195100000000 ] - [ -0.0041800600000000, 0.0029655200000000, 0.0009859400000000 ] - [ 0.0142706400000000, 0.0006049400000000, 0.0119093000000000 ] - [ -0.0003406900000000, 0.0014819400000000, -0.0003263000000000 ] - [ -0.0116056700000000, 0.0030745900000000, -0.0152038400000000 ] - [ -0.0004727400000000, -0.0014896200000000, -0.0000719100000000 ] - [ 0.0001198900000000, -0.0022838300000000, 0.0000959500000000 ] - [ -0.0005556600000000, -0.0002583600000000, 0.0009580000000000 ] - [ -0.0001782800000000, -0.0001667100000000, 0.0010485500000000 ] - [ -0.0008924000000000, 0.0011669600000000, 0.0013752500000000 ] - [ -0.0005001100000000, 0.0015130900000000, 0.0010983000000000 ] - [ -0.0003887000000000, 0.0041152100000000, 0.0033713500000000 ] - [ 0.0006185000000000, 0.0020521400000000, 0.0007345200000000 ] - [ 0.0000668900000000, -0.0009889500000000, -0.0004267200000000 ] - [ 0.0001178100000000, -0.0003164400000000, -0.0001653000000000 ] - [ 0.0008995900000000, -0.0010924300000000, -0.0012487100000000 ] - [ 0.0001502000000000, -0.0000325400000000, 0.0002042800000000 ] - [ 0.0014314200000000, -0.0010454800000000, 0.0046429200000000 ] - [ 0.0006627000000000, 0.0002229200000000, 0.0005507500000000 ] - [ -0.0016479500000000, -0.0089232200000000, 0.0014688800000000 ] - [ 0.0003290100000000, -0.0006916300000000, 0.0004329200000000 ] - [ 0.0012958400000000, -0.0140280200000000, -0.0027673900000000 ] - [ -0.0009478600000000, -0.0008986000000000, 0.0004418000000000 ] - [ 0.0034251900000000, -0.0032790300000000, -0.0009379600000000 ] - [ -0.0030877100000000, -0.0009694600000000, -0.0000991100000000 ] - [ -0.0043334600000000, -0.0032993600000000, -0.0036085700000000 ] - [ 0.0019646200000000, -0.0009503000000000, -0.0000149200000000 ] - [ 0.0006918400000000, 0.0037299000000000, 0.0022229600000000 ] - [ -0.0004184200000000, 0.0015445500000000, -0.0000054700000000 ] - [ -0.0006516900000000, -0.0011595500000000, -0.0008792800000000 ] - [ -0.0005356900000000, -0.0007954900000000, -0.0002595000000000 ]- atom: 49 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ -0.0001401400000000, 0.0006732800000000, -0.0000580200000000 ] - [ 0.0004017300000000, 0.0005005900000000, -0.0001743000000000 ] - [ -0.0005437200000000, -0.0004825500000000, -0.0002779000000000 ] - [ 0.0007288800000000, -0.0000672800000000, -0.0009289500000000 ] - [ 0.0002946600000000, -0.0020119100000000, -0.0030915100000000 ] - [ -0.0002405000000000, -0.0000131800000000, -0.0003620800000000 ] - [ -0.0002026500000000, 0.0010387600000000, -0.0002639500000000 ] - [ -0.0000807700000000, 0.0004347300000000, -0.0001912900000000 ] - [ 0.0064179200000000, -0.0007025100000000, -0.0065920100000000 ] - [ -0.0003871900000000, -0.0006641100000000, 0.0006034800000000 ] - [ 0.0000592700000000, 0.0001409100000000, -0.0000652700000000 ] - [ -0.0001119700000000, 0.0000734300000000, -0.0001108400000000 ] - [ 0.0001154000000000, -0.0005576200000000, 0.0004773300000000 ] - [ 0.0002089400000000, -0.0017958800000000, 0.0013301600000000 ] - [ 0.0005815400000000, 0.0002303800000000, 0.0000834500000000 ] - [ -0.0002555600000000, 0.0009547800000000, 0.0007816900000000 ] - [ -0.0005465800000000, 0.0004418200000000, 0.0019868300000000 ] - [ -0.0002207000000000, 0.0003593900000000, 0.0013153700000000 ] - [ -0.0139141800000000, -0.0112721300000000, 0.0174975400000000 ] - [ 0.0002033700000000, -0.0032752500000000, 0.0045860000000000 ] - [ 0.0037683600000000, -0.0014980000000000, -0.0034480700000000 ] - [ -0.0018990800000000, 0.0006907100000000, -0.0051347200000000 ] - [ 0.0006724300000000, 0.0010730500000000, -0.0006863900000000 ] - [ 0.0001004200000000, 0.0008301500000000, -0.0003467800000000 ] - [ -0.0030690700000000, -0.0043064400000000, 0.0122797100000000 ] - [ 0.0042396600000000, 0.0015978200000000, -0.0016421800000000 ] - [ -0.0008409700000000, 0.0007819300000000, 0.0004043600000000 ] - [ 0.0011136600000000, -0.0000601500000000, -0.0003847400000000 ] - [ -0.0002971600000000, 0.0016214700000000, -0.0035200000000000 ] - [ -0.0007616200000000, 0.0000121300000000, -0.0011444200000000 ] - [ -0.0002943000000000, -0.0002708300000000, -0.0021363800000000 ] - [ -0.0007135400000000, 0.0012307000000000, -0.0004924500000000 ] - [ -0.0008835000000000, 0.0002922400000000, -0.0031953700000000 ] - [ 0.0014178300000000, -0.0003319600000000, -0.0028209300000000 ] - [ -0.0001454600000000, 0.0001140900000000, 0.0000136300000000 ] - [ 0.0004906600000000, 0.0002035000000000, -0.0004088000000000 ] - [ 0.0012973000000000, 0.0057583800000000, 0.0029429500000000 ] - [ -0.0012781600000000, 0.0002990000000000, -0.0009106100000000 ] - [ -0.0003509900000000, -0.0043510000000000, 0.0024461300000000 ] - [ 0.0019584200000000, -0.0000010200000000, 0.0008731500000000 ] - [ 0.0002456200000000, -0.0007021600000000, -0.0012677400000000 ] - [ -0.0006816200000000, -0.0002595700000000, -0.0008005200000000 ] - [ -0.0010352500000000, 0.0038760500000000, -0.0051414500000000 ] - [ -0.0007874500000000, 0.0002009700000000, -0.0008370900000000 ] - [ 0.0036939200000000, -0.0013015000000000, 0.0010656700000000 ] - [ 0.0097409200000000, -0.0007437700000000, 0.0472201200000000 ] - [ 0.0003404200000000, 0.0009040800000000, 0.0004724200000000 ] - [ 0.0001843900000000, 0.0006578400000000, 0.0010962600000000 ] - [ 0.0069788700000000, 0.0258954000000000, -0.0763467800000000 ] - [ -0.0027097400000000, 0.0006242500000000, -0.0015295000000000 ] - [ 0.0005645000000000, -0.0007658200000000, -0.0005900000000000 ] - [ 0.0003058700000000, -0.0006497500000000, -0.0003939100000000 ] - [ -0.0000898300000000, 0.0014013600000000, 0.0016442300000000 ] - [ 0.0020228600000000, 0.0007772800000000, 0.0014921500000000 ] - [ 0.0002086400000000, 0.0000183000000000, -0.0000569100000000 ] - [ 0.0008099500000000, -0.0000048100000000, -0.0003159800000000 ] - [ -0.0000207600000000, -0.0027437100000000, 0.0005524100000000 ] - [ 0.0006326400000000, -0.0006116700000000, 0.0006172200000000 ] - [ -0.0010648700000000, 0.0044612400000000, 0.0030519500000000 ] - [ 0.0002413000000000, 0.0001305400000000, -0.0002053700000000 ] - [ -0.0043344100000000, 0.0018364100000000, -0.0056062000000000 ] - [ -0.0208232400000000, -0.0009986700000000, -0.0071707500000000 ] - [ 0.0004049300000000, -0.0012263500000000, -0.0007067000000000 ] - [ 0.0003480900000000, -0.0008920100000000, -0.0009604700000000 ] - [ -0.0001138700000000, -0.0002904400000000, 0.0010067900000000 ] - [ -0.0005069000000000, 0.0003310500000000, 0.0007503500000000 ] - [ -0.0005531900000000, -0.0000340600000000, 0.0012285300000000 ] - [ 0.0004307800000000, -0.0005327700000000, 0.0021964200000000 ] - [ -0.0030487000000000, -0.0099783600000000, 0.0063766900000000 ] - [ -0.0001017300000000, -0.0004054800000000, 0.0000303000000000 ] - [ 0.0005354000000000, 0.0002532200000000, -0.0005206600000000 ] - [ -0.0005294200000000, -0.0009607900000000, -0.0004181500000000 ] - [ -0.0000834200000000, 0.0014633900000000, 0.0009773100000000 ] - [ -0.0002320900000000, 0.0015003800000000, 0.0014335800000000 ] - [ 0.0005336900000000, 0.0005915900000000, -0.0005774000000000 ] - [ 0.0003035400000000, 0.0002426600000000, -0.0003827500000000 ] - [ 0.0005509900000000, -0.0000973300000000, 0.0023708400000000 ] - [ -0.0006434500000000, 0.0004586700000000, 0.0013278200000000 ] - [ 0.0003248700000000, 0.0006294100000000, 0.0001716100000000 ] - [ -0.0005503400000000, 0.0004703400000000, 0.0006168800000000 ] - [ 0.0000527000000000, -0.0008625100000000, -0.0000973200000000 ] - [ 0.0000841700000000, -0.0005882100000000, -0.0003312000000000 ] - [ -0.0029509200000000, 0.0006272700000000, 0.0004190600000000 ] - [ 0.0106745200000000, -0.0038530600000000, 0.0000857300000000 ] - [ -0.0012831800000000, 0.0006549900000000, -0.0003453800000000 ] - [ 0.0122551600000000, 0.0056524700000000, 0.0061840700000000 ] - [ -0.0005271500000000, -0.0008862500000000, -0.0001752000000000 ] - [ -0.0001612100000000, -0.0009332500000000, -0.0005304100000000 ] - [ -0.0009641300000000, 0.0003267000000000, 0.0014301100000000 ] - [ -0.0000910800000000, 0.0005105200000000, 0.0009870000000000 ] - [ -0.0022317800000000, -0.0008586700000000, 0.0038910400000000 ] - [ 0.0003728500000000, 0.0003292800000000, 0.0012724600000000 ] - [ -0.0039057200000000, -0.0027339600000000, 0.0101421000000000 ] - [ 0.0010245100000000, 0.0005215100000000, -0.0001206600000000 ] - [ -0.0001635500000000, 0.0004737300000000, -0.0001422100000000 ] - [ 0.0001491100000000, 0.0003319300000000, -0.0001777200000000 ] - [ -0.0000195500000000, 0.0017226100000000, 0.0002976600000000 ] - [ 0.0006080100000000, 0.0006660600000000, 0.0001722100000000 ] - [ 0.0012517200000000, -0.0021852300000000, 0.0021514800000000 ] - [ 0.0004691500000000, 0.0001237100000000, -0.0001923200000000 ] - [ 0.0001641800000000, -0.0027239400000000, -0.0019532900000000 ] - [ -0.0003434700000000, -0.0009193100000000, 0.0003170400000000 ] - [ 0.0023821600000000, 0.0003763200000000, -0.0025901700000000 ] - [ -0.0012653800000000, -0.0007740800000000, 0.0005644900000000 ] - [ 0.0017730600000000, -0.0023904300000000, -0.0013712900000000 ] - [ -0.0015479200000000, -0.0016366300000000, -0.0009773400000000 ] - [ -0.0028652300000000, -0.0030855500000000, -0.0034143000000000 ] - [ -0.0008200300000000, 0.0003194100000000, -0.0006576200000000 ] - [ 0.0019372800000000, 0.0003985200000000, 0.0025648900000000 ] - [ -0.0015521700000000, 0.0003200100000000, 0.0016934800000000 ] - [ -0.0002612800000000, -0.0000515400000000, -0.0002023000000000 ] - [ -0.0006293200000000, -0.0000892500000000, 0.0000008500000000 ]- atom: 49 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ 0.0002925400000000, -0.0001919500000000, 0.0003132100000000 ] - [ -0.0002505600000000, -0.0000207600000000, 0.0004295100000000 ] - [ 0.0006997800000000, 0.0009635100000000, 0.0005380400000000 ] - [ -0.0005814400000000, 0.0005466800000000, 0.0011824400000000 ] - [ -0.0004660400000000, 0.0024758800000000, 0.0028263100000000 ] - [ 0.0000914400000000, 0.0004931800000000, 0.0001062200000000 ] - [ 0.0000466600000000, -0.0005568600000000, 0.0000067700000000 ] - [ -0.0000709600000000, 0.0000425500000000, -0.0000648700000000 ] - [ -0.0066158900000000, 0.0002204100000000, 0.0063424300000000 ] - [ 0.0002360600000000, 0.0001821100000000, -0.0008607000000000 ] - [ -0.0002128000000000, -0.0006206500000000, -0.0001917200000000 ] - [ -0.0000411600000000, -0.0005524300000000, -0.0001444900000000 ] - [ 0.0000388000000000, 0.0000782700000000, -0.0002196600000000 ] - [ -0.0000568800000000, 0.0013317300000000, -0.0010722800000000 ] - [ -0.0004223300000000, -0.0007074000000000, 0.0001722200000000 ] - [ 0.0003993000000000, -0.0014440300000000, -0.0005232200000000 ] - [ -0.0002559500000000, -0.0011533000000000, -0.0013648100000000 ] - [ -0.0005708500000000, -0.0010729200000000, -0.0006957900000000 ] - [ 0.0126584900000000, 0.0100013500000000, -0.0167664900000000 ] - [ -0.0009604700000000, 0.0025314000000000, -0.0039716900000000 ] - [ -0.0029462900000000, 0.0022073000000000, 0.0028239400000000 ] - [ 0.0026938300000000, 0.0000190900000000, 0.0045609800000000 ] - [ 0.0001220700000000, -0.0003523400000000, 0.0000683700000000 ] - [ 0.0006945000000000, -0.0001096100000000, -0.0002701100000000 ] - [ 0.0037835500000000, 0.0036195000000000, -0.0129001700000000 ] - [ -0.0034300800000000, -0.0023000200000000, 0.0010039500000000 ] - [ 0.0016263500000000, -0.0014936300000000, -0.0010252300000000 ] - [ -0.0003161000000000, -0.0006573700000000, -0.0002387400000000 ] - [ -0.0004882000000000, -0.0009128200000000, 0.0041494000000000 ] - [ -0.0000350500000000, 0.0007091900000000, 0.0017680900000000 ] - [ -0.0004927200000000, 0.0009993600000000, 0.0027598400000000 ] - [ -0.0000851600000000, -0.0005148300000000, 0.0011168000000000 ] - [ 0.0012980400000000, -0.0006414500000000, 0.0037355900000000 ] - [ -0.0010275000000000, -0.0000086700000000, 0.0033562300000000 ] - [ 0.0005541600000000, -0.0004494200000000, 0.0005237300000000 ] - [ -0.0000876400000000, -0.0005382700000000, 0.0009440200000000 ] - [ -0.0016990600000000, -0.0054384400000000, -0.0035212500000000 ] - [ 0.0008737800000000, 0.0000392700000000, 0.0003738900000000 ] - [ -0.0000537700000000, 0.0047061900000000, -0.0030128600000000 ] - [ -0.0023467100000000, 0.0003365500000000, -0.0014051800000000 ] - [ -0.0006554000000000, 0.0003670300000000, 0.0007347500000000 ] - [ 0.0002795800000000, -0.0000755200000000, 0.0002666600000000 ] - [ 0.0006011000000000, -0.0041848300000000, 0.0045848300000000 ] - [ 0.0003957600000000, -0.0005438100000000, 0.0003107700000000 ] - [ -0.0032742500000000, 0.0016324000000000, -0.0005141200000000 ] - [ -0.0099937700000000, 0.0010280400000000, -0.0474201700000000 ] - [ 0.0000668200000000, -0.0005634000000000, 0.0000650600000000 ] - [ 0.0002214400000000, -0.0003185900000000, -0.0005613800000000 ] - [ -0.0048658000000000, -0.0260027800000000, 0.0762354100000000 ] - [ 0.0036882400000000, -0.0012101400000000, 0.0007827900000000 ] - [ 0.0004301100000000, 0.0001772900000000, -0.0001503500000000 ] - [ 0.0006870400000000, 0.0000622500000000, -0.0003475700000000 ] - [ 0.0010886000000000, -0.0008103200000000, -0.0023826700000000 ] - [ -0.0010350700000000, -0.0001939100000000, -0.0022410200000000 ] - [ 0.0007863100000000, 0.0005645000000000, -0.0006848500000000 ] - [ 0.0001830000000000, 0.0005903800000000, -0.0004274600000000 ] - [ 0.0007937700000000, 0.0021625100000000, -0.0001229900000000 ] - [ 0.0001399000000000, 0.0000143900000000, -0.0001937200000000 ] - [ 0.0018548500000000, -0.0050948400000000, -0.0026497800000000 ] - [ 0.0005278200000000, -0.0007213300000000, 0.0006259400000000 ] - [ 0.0050684100000000, -0.0030926400000000, 0.0041920000000000 ] - [ 0.0216258900000000, -0.0002689000000000, 0.0058474400000000 ] - [ 0.0003331300000000, -0.0000497200000000, -0.0006798000000000 ] - [ 0.0003869000000000, -0.0003817100000000, -0.0004236900000000 ] - [ -0.0008864700000000, 0.0008775200000000, -0.0002685800000000 ] - [ -0.0004851200000000, 0.0002531300000000, -0.0000097100000000 ] - [ -0.0004512800000000, 0.0006193600000000, -0.0004917800000000 ] - [ -0.0014063000000000, 0.0011202100000000, -0.0014529800000000 ] - [ 0.0031538500000000, 0.0090655200000000, -0.0067379600000000 ] - [ 0.0001644600000000, -0.0006251300000000, -0.0003149200000000 ] - [ -0.0004718500000000, -0.0012863600000000, 0.0002421400000000 ] - [ 0.0005893800000000, -0.0000697300000000, 0.0001304100000000 ] - [ 0.0008112000000000, -0.0001865000000000, -0.0023626000000000 ] - [ 0.0009806600000000, -0.0002276300000000, -0.0028298400000000 ] - [ 0.0002009800000000, 0.0006792100000000, -0.0008126100000000 ] - [ 0.0004353500000000, 0.0010284800000000, -0.0010045200000000 ] - [ -0.0006216800000000, 0.0011241700000000, -0.0020673000000000 ] - [ 0.0005825300000000, 0.0005728700000000, -0.0010414200000000 ] - [ -0.0003928500000000, 0.0003963000000000, 0.0001113200000000 ] - [ 0.0004867300000000, 0.0005582100000000, -0.0003308300000000 ] - [ -0.0001189200000000, -0.0001696800000000, 0.0003810800000000 ] - [ -0.0001503300000000, -0.0004434400000000, 0.0006154900000000 ] - [ 0.0028714500000000, -0.0016511800000000, -0.0001352400000000 ] - [ -0.0107311700000000, 0.0028166500000000, 0.0001401800000000 ] - [ 0.0005047600000000, -0.0012441400000000, -0.0000845000000000 ] - [ -0.0129640700000000, -0.0061840300000000, -0.0066387500000000 ] - [ -0.0002476400000000, 0.0002895500000000, -0.0002480600000000 ] - [ -0.0006093300000000, 0.0003414700000000, 0.0001045000000000 ] - [ 0.0002306300000000, 0.0009471100000000, -0.0000443800000000 ] - [ -0.0006455400000000, 0.0007609400000000, 0.0003997200000000 ] - [ 0.0014879000000000, 0.0021178800000000, -0.0024879500000000 ] - [ -0.0011153000000000, 0.0009501800000000, 0.0001082000000000 ] - [ 0.0039145600000000, 0.0037255700000000, -0.0102721500000000 ] - [ -0.0009742100000000, 0.0005085800000000, -0.0001711400000000 ] - [ 0.0002296000000000, 0.0005529800000000, -0.0001448300000000 ] - [ -0.0000841600000000, 0.0006986700000000, -0.0001086500000000 ] - [ 0.0007973100000000, -0.0011319000000000, 0.0001237900000000 ] - [ 0.0001617400000000, -0.0000740600000000, 0.0002488600000000 ] - [ -0.0004650300000000, 0.0027670800000000, -0.0017197700000000 ] - [ 0.0002956200000000, 0.0004719200000000, 0.0006119600000000 ] - [ -0.0009050900000000, 0.0014339800000000, 0.0033573500000000 ] - [ -0.0003953600000000, -0.0003557500000000, 0.0010701800000000 ] - [ -0.0031061400000000, -0.0016199600000000, 0.0039865100000000 ] - [ 0.0005188700000000, -0.0004954800000000, 0.0008250600000000 ] - [ -0.0027682000000000, 0.0018100200000000, 0.0021162100000000 ] - [ 0.0005555300000000, 0.0010465600000000, 0.0017273000000000 ] - [ 0.0018483000000000, 0.0024748900000000, 0.0041220900000000 ] - [ -0.0001704100000000, -0.0008992300000000, 0.0014110300000000 ] - [ -0.0027201900000000, 0.0002039600000000, -0.0029925500000000 ] - [ 0.0007886700000000, 0.0002753800000000, -0.0021124200000000 ] - [ -0.0005114700000000, 0.0006425900000000, -0.0002224800000000 ] - [ -0.0001420900000000, 0.0006805200000000, -0.0004242600000000 ]- atom: 57 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ -0.0028034400000000, 0.0005786900000000, -0.0007967600000000 ] - [ 0.0040432100000000, -0.0000551500000000, 0.0020562100000000 ] - [ -0.0001236900000000, -0.0000007700000000, 0.0000683900000000 ] - [ 0.0003155800000000, 0.0001490300000000, 0.0002330200000000 ] - [ 0.0001609300000000, 0.0001251800000000, 0.0002077100000000 ] - [ -0.0003524800000000, 0.0003239200000000, -0.0006755900000000 ] - [ 0.0000438000000000, 0.0002397900000000, 0.0001743400000000 ] - [ -0.0001820600000000, 0.0002104700000000, -0.0003526900000000 ] - [ 0.0006658300000000, -0.0009326400000000, 0.0000043100000000 ] - [ -0.0005869600000000, -0.0002321300000000, -0.0000421600000000 ] - [ 0.0065789300000000, 0.0019166300000000, 0.0005940900000000 ] - [ -0.0009661100000000, -0.0002342700000000, -0.0000183400000000 ] - [ -0.0003165300000000, -0.0002094800000000, -0.0001690700000000 ] - [ 0.0018845500000000, -0.0001368200000000, 0.0007441600000000 ] - [ -0.0000166100000000, -0.0002800100000000, 0.0000343600000000 ] - [ 0.0002022600000000, -0.0003139700000000, 0.0001823800000000 ] - [ -0.0033416600000000, 0.0018332300000000, 0.0037235200000000 ] - [ -0.0035529500000000, -0.0029584300000000, -0.0043874100000000 ] - [ -0.0005130900000000, -0.0008443600000000, 0.0006746900000000 ] - [ -0.0004457100000000, -0.0003322700000000, -0.0002848500000000 ] - [ 0.0010010000000000, -0.0005578300000000, -0.0009406600000000 ] - [ -0.0002920900000000, 0.0003031800000000, -0.0003872000000000 ] - [ 0.0023218300000000, 0.0009576700000000, -0.0006177300000000 ] - [ -0.0006020900000000, 0.0003140000000000, -0.0003850900000000 ] - [ -0.0024546700000000, -0.0046209100000000, 0.0006940200000000 ] - [ -0.0023135100000000, 0.0044887900000000, -0.0004866800000000 ] - [ -0.0000143100000000, 0.0019303000000000, 0.0005294800000000 ] - [ -0.0010574800000000, -0.0030754300000000, -0.0020286900000000 ] - [ 0.0125817100000000, 0.0037515000000000, 0.0023507700000000 ] - [ -0.0041518900000000, 0.0003983200000000, 0.0013168300000000 ] - [ 0.0005895000000000, 0.0001421600000000, 0.0002697900000000 ] - [ -0.0015229100000000, -0.0000823800000000, 0.0005203200000000 ] - [ -0.0015561000000000, -0.0027438000000000, -0.0015502700000000 ] - [ 0.0031912700000000, 0.0040017100000000, 0.0038851200000000 ] - [ -0.0002724400000000, 0.0015317100000000, -0.0014304900000000 ] - [ 0.0009050000000000, -0.0033711500000000, 0.0039715300000000 ] - [ 0.0395277600000000, 0.0056537800000000, -0.0018032700000000 ] - [ -0.0033798400000000, 0.0001282100000000, -0.0003219900000000 ] - [ 0.0007138200000000, -0.0000609700000000, -0.0000626300000000 ] - [ -0.0010009600000000, -0.0000634600000000, -0.0003536900000000 ] - [ -0.0005919800000000, 0.0002311300000000, 0.0020573100000000 ] - [ -0.0023761800000000, -0.0001388100000000, -0.0022834500000000 ] - [ 0.0000938400000000, -0.0004405200000000, 0.0000563300000000 ] - [ -0.0004846300000000, -0.0003454500000000, -0.0006174900000000 ] - [ -0.0009347500000000, -0.0000030100000000, 0.0000429900000000 ] - [ 0.0020041800000000, 0.0002131500000000, 0.0005014100000000 ] - [ -0.0014661000000000, 0.0003043900000000, -0.0000304600000000 ] - [ 0.0045805400000000, 0.0002935900000000, -0.0000557000000000 ] - [ -0.0001069800000000, 0.0007490400000000, -0.0010860400000000 ] - [ 0.0013697400000000, -0.0008263900000000, 0.0002802300000000 ] - [ -0.0007525400000000, -0.0018430300000000, -0.0025084400000000 ] - [ 0.0019300300000000, 0.0000077900000000, 0.0001006900000000 ] - [ -0.0029966400000000, 0.0013283500000000, -0.0009579200000000 ] - [ 0.0022293300000000, 0.0005713900000000, 0.0004787800000000 ] - [ -0.0007342500000000, 0.0008029800000000, -0.0013565300000000 ] - [ 0.0013423600000000, 0.0000602100000000, 0.0002413600000000 ] - [ -0.0620679300000000, -0.0203589800000000, -0.0002401000000000 ] - [ 0.0019676400000000, -0.0002702700000000, 0.0002754300000000 ] - [ -0.0000230400000000, -0.0000792300000000, 0.0001312600000000 ] - [ 0.0007914600000000, -0.0000642000000000, 0.0002329000000000 ] - [ 0.0011805600000000, -0.0001934900000000, -0.0010820200000000 ] - [ -0.0006977500000000, -0.0016230200000000, -0.0006481900000000 ] - [ 0.0013856500000000, -0.0009721700000000, -0.0009620300000000 ] - [ -0.0005541200000000, 0.0013089900000000, 0.0019363900000000 ] - [ 0.0008437900000000, -0.0007913100000000, 0.0034971000000000 ] - [ -0.0000945500000000, 0.0003240700000000, -0.0007332000000000 ] - [ -0.0004646500000000, 0.0005592500000000, 0.0005212000000000 ] - [ -0.0004896800000000, 0.0004439600000000, 0.0001072700000000 ] - [ -0.0094130400000000, 0.0079964800000000, -0.0018019000000000 ] - [ 0.0018389100000000, -0.0004839900000000, -0.0000976800000000 ] - [ -0.0012122800000000, -0.0005328300000000, -0.0002266500000000 ] - [ 0.0009605000000000, -0.0002752700000000, -0.0001420700000000 ] - [ 0.0012596800000000, 0.0023978600000000, 0.0004966800000000 ] - [ 0.0007709300000000, -0.0004325200000000, -0.0022640800000000 ] - [ 0.0000638100000000, 0.0001732800000000, -0.0001728700000000 ] - [ 0.0011040400000000, 0.0011617600000000, -0.0017956600000000 ] - [ 0.0036376000000000, 0.0045734400000000, 0.0017514800000000 ] - [ 0.0050904100000000, -0.0055078800000000, -0.0028514900000000 ] - [ -0.0001926000000000, -0.0001215800000000, 0.0003115800000000 ] - [ 0.0001776800000000, 0.0024014400000000, -0.0002600900000000 ] - [ 0.0005849900000000, -0.0007413400000000, 0.0001492000000000 ] - [ -0.0012842600000000, -0.0003443700000000, 0.0005725200000000 ] - [ 0.0002134000000000, -0.0003999400000000, 0.0002278100000000 ] - [ -0.0003065200000000, -0.0004483200000000, 0.0002289900000000 ] - [ -0.0001228200000000, -0.0002287500000000, 0.0001502200000000 ] - [ -0.0011138600000000, -0.0003809700000000, -0.0003407600000000 ] - [ -0.0001231300000000, -0.0003335000000000, -0.0000856900000000 ] - [ -0.0011130000000000, -0.0002042400000000, -0.0002214300000000 ] - [ -0.0022656400000000, -0.0002732300000000, -0.0039153800000000 ] - [ 0.0007917100000000, 0.0006283300000000, 0.0011300400000000 ] - [ -0.0006410900000000, 0.0009118600000000, 0.0005178500000000 ] - [ -0.0000932600000000, 0.0007681300000000, 0.0007664800000000 ] - [ -0.0001986100000000, 0.0007046700000000, -0.0002754500000000 ] - [ 0.0002231500000000, 0.0006336800000000, 0.0001755800000000 ] - [ -0.0000379900000000, 0.0005673800000000, -0.0011417500000000 ] - [ 0.0005833400000000, 0.0004354700000000, 0.0009201900000000 ] - [ 0.0005099900000000, -0.0001907600000000, -0.0016826300000000 ] - [ 0.0012053900000000, 0.0003264500000000, 0.0018374000000000 ] - [ 0.0002663400000000, 0.0004744700000000, -0.0000219500000000 ] - [ 0.0004855200000000, 0.0003529700000000, 0.0005023400000000 ] - [ 0.0006435700000000, 0.0065393300000000, -0.0124652100000000 ] - [ 0.0018123200000000, -0.0007198600000000, 0.0007492900000000 ] - [ -0.0007813500000000, -0.0007162400000000, 0.0007064500000000 ] - [ 0.0001179900000000, -0.0002600100000000, 0.0008350300000000 ] - [ 0.0017581100000000, -0.0002481000000000, 0.0003821300000000 ] - [ 0.0043095800000000, -0.0115565400000000, 0.0163078300000000 ] - [ 0.0000097700000000, -0.0003763700000000, 0.0004408300000000 ] - [ -0.0010865200000000, 0.0002117200000000, 0.0003582200000000 ] - [ 0.0002354400000000, 0.0017202200000000, -0.0000955800000000 ] - [ -0.0015133100000000, -0.0010289700000000, -0.0006967800000000 ] - [ 0.0012998900000000, -0.0019977300000000, 0.0004443200000000 ] - [ 0.0037544800000000, 0.0077039400000000, -0.0024462500000000 ]- atom: 57 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ 0.0029784400000000, -0.0000987300000000, 0.0010632900000000 ] - [ -0.0032853700000000, 0.0006036600000000, -0.0021202500000000 ] - [ 0.0002770500000000, 0.0004796000000000, 0.0001885200000000 ] - [ -0.0001611600000000, 0.0003289200000000, 0.0000212700000000 ] - [ -0.0003137900000000, 0.0003531200000000, -0.0004612400000000 ] - [ 0.0001981600000000, 0.0001559200000000, 0.0004179500000000 ] - [ -0.0001975900000000, 0.0002386100000000, -0.0004302400000000 ] - [ 0.0000285200000000, 0.0002675500000000, 0.0000959900000000 ] - [ -0.0008059000000000, 0.0004345500000000, -0.0002594800000000 ] - [ 0.0004322300000000, -0.0002481900000000, -0.0002155900000000 ] - [ -0.0067839400000000, -0.0024249600000000, -0.0008719300000000 ] - [ 0.0008124700000000, -0.0002473400000000, -0.0002414300000000 ] - [ 0.0004701100000000, -0.0002681000000000, 0.0004266300000000 ] - [ -0.0017276400000000, -0.0003414000000000, -0.0004776700000000 ] - [ 0.0001709600000000, -0.0001997000000000, 0.0002235300000000 ] - [ -0.0000474400000000, -0.0001651500000000, 0.0000758800000000 ] - [ 0.0025311100000000, -0.0025368100000000, -0.0031044100000000 ] - [ 0.0027690800000000, 0.0022499900000000, 0.0050047100000000 ] - [ -0.0002843800000000, 0.0001194000000000, -0.0000530100000000 ] - [ -0.0003457200000000, -0.0003912900000000, 0.0009044900000000 ] - [ -0.0002027500000000, 0.0012749900000000, 0.0003201500000000 ] - [ 0.0010855900000000, 0.0004159300000000, -0.0002259500000000 ] - [ -0.0015296200000000, -0.0002403700000000, 0.0000067300000000 ] - [ 0.0013967700000000, 0.0004041300000000, -0.0002259800000000 ] - [ 0.0031996100000000, 0.0039112500000000, -0.0013219300000000 ] - [ 0.0031277700000000, -0.0052035200000000, -0.0001481200000000 ] - [ 0.0008052000000000, -0.0026572600000000, -0.0011586000000000 ] - [ 0.0018533100000000, 0.0023479300000000, 0.0013954200000000 ] - [ -0.0133618500000000, -0.0030419200000000, -0.0018416200000000 ] - [ 0.0033482000000000, 0.0003238500000000, -0.0006912400000000 ] - [ -0.0013838800000000, 0.0005690300000000, 0.0003458700000000 ] - [ 0.0007259000000000, 0.0007959200000000, 0.0001001900000000 ] - [ 0.0019483600000000, 0.0024267900000000, 0.0020936100000000 ] - [ -0.0027682100000000, -0.0043198300000000, -0.0033451800000000 ] - [ 0.0006780500000000, -0.0018791700000000, 0.0019727200000000 ] - [ -0.0004950800000000, 0.0030214900000000, -0.0034224200000000 ] - [ -0.0398607600000000, -0.0043956600000000, 0.0003714700000000 ] - [ 0.0029709300000000, 0.0002148600000000, -0.0002251800000000 ] - [ -0.0011173200000000, 0.0003956700000000, -0.0004718600000000 ] - [ 0.0005936500000000, 0.0003981200000000, -0.0001852500000000 ] - [ 0.0001924600000000, -0.0005660600000000, -0.0025814500000000 ] - [ 0.0019727200000000, -0.0001980700000000, 0.0017550400000000 ] - [ -0.0004974700000000, 0.0001010500000000, -0.0005896800000000 ] - [ 0.0000777800000000, 0.0000057500000000, 0.0000818200000000 ] - [ 0.0013379000000000, 0.0003413500000000, 0.0004958100000000 ] - [ -0.0015923200000000, 0.0001203100000000, 0.0000480000000000 ] - [ 0.0018708100000000, 0.0000345100000000, 0.0005669700000000 ] - [ -0.0041717500000000, 0.0000529400000000, 0.0006021300000000 ] - [ 0.0011047300000000, -0.0013255800000000, 0.0003327800000000 ] - [ -0.0003757100000000, 0.0002406300000000, -0.0010215600000000 ] - [ 0.0017538000000000, 0.0012536300000000, 0.0017702100000000 ] - [ -0.0009350900000000, -0.0005947200000000, -0.0008388100000000 ] - [ 0.0039907300000000, -0.0007512900000000, 0.0002220800000000 ] - [ -0.0012330100000000, 0.0000075100000000, -0.0012241900000000 ] - [ 0.0017245900000000, -0.0002131800000000, 0.0006111600000000 ] - [ -0.0003491800000000, 0.0005278900000000, -0.0009852600000000 ] - [ 0.0620054700000000, 0.0187939800000000, 0.0018993000000000 ] - [ -0.0011938600000000, -0.0003289000000000, 0.0001527900000000 ] - [ 0.0007947000000000, -0.0005105500000000, 0.0002938800000000 ] - [ -0.0000175800000000, -0.0005263000000000, 0.0001922600000000 ] - [ -0.0004376400000000, -0.0010757000000000, -0.0003089700000000 ] - [ 0.0014279500000000, 0.0003549400000000, -0.0007433900000000 ] - [ -0.0006464800000000, -0.0003012700000000, -0.0004214500000000 ] - [ 0.0012784200000000, -0.0025802300000000, -0.0033174400000000 ] - [ -0.0018374500000000, 0.0013722700000000, -0.0027649500000000 ] - [ -0.0008986200000000, 0.0002621000000000, 0.0014660600000000 ] - [ -0.0005285600000000, 0.0000291400000000, 0.0002198800000000 ] - [ -0.0005062500000000, 0.0001434300000000, 0.0006312300000000 ] - [ 0.0095595500000000, -0.0089024200000000, 0.0014842300000000 ] - [ -0.0017712300000000, -0.0005501300000000, -0.0001822900000000 ] - [ 0.0012801800000000, -0.0004971700000000, -0.0000555600000000 ] - [ -0.0008942100000000, -0.0007493300000000, -0.0001409500000000 ] - [ -0.0005098500000000, -0.0011151000000000, -0.0018810800000000 ] - [ -0.0000328300000000, 0.0016985900000000, 0.0008677800000000 ] - [ 0.0006745600000000, 0.0011032700000000, -0.0012169100000000 ] - [ -0.0003638600000000, 0.0001142000000000, 0.0004037100000000 ] - [ -0.0037273200000000, -0.0035940700000000, -0.0014828900000000 ] - [ -0.0051110800000000, 0.0064844200000000, 0.0031171100000000 ] - [ 0.0001291800000000, 0.0011550300000000, -0.0000266200000000 ] - [ -0.0002431700000000, -0.0013589300000000, 0.0005444500000000 ] - [ -0.0006486700000000, -0.0002902800000000, 0.0001329900000000 ] - [ 0.0012174000000000, -0.0006868300000000, -0.0002939000000000 ] - [ -0.0002771000000000, -0.0006277900000000, 0.0000561800000000 ] - [ 0.0002390200000000, -0.0005802100000000, 0.0000526500000000 ] - [ -0.0006484300000000, -0.0003652400000000, -0.0005760700000000 ] - [ 0.0003396900000000, -0.0002136300000000, -0.0000886800000000 ] - [ -0.0006491100000000, -0.0002607800000000, -0.0003380300000000 ] - [ 0.0003407700000000, -0.0003887100000000, -0.0002053300000000 ] - [ 0.0015173300000000, 0.0015392500000000, 0.0052939900000000 ] - [ -0.0015268000000000, 0.0006458000000000, 0.0002524400000000 ] - [ -0.0000954400000000, 0.0003630600000000, 0.0008687800000000 ] - [ -0.0006426800000000, 0.0005065000000000, 0.0006205100000000 ] - [ 0.0002651900000000, 0.0003273800000000, -0.0000116700000000 ] - [ -0.0001569200000000, 0.0003949800000000, -0.0004607500000000 ] - [ 0.0001032400000000, 0.0004598700000000, 0.0008527900000000 ] - [ -0.0005173100000000, 0.0005952400000000, -0.0012090000000000 ] - [ 0.0002630000000000, 0.0007800200000000, 0.0020991600000000 ] - [ -0.0004334100000000, 0.0002664300000000, -0.0014180600000000 ] - [ 0.0005060500000000, 0.0001224100000000, 0.0004432000000000 ] - [ 0.0002864300000000, 0.0002407200000000, -0.0000789600000000 ] - [ -0.0013407200000000, -0.0078390600000000, 0.0139252200000000 ] - [ -0.0025516400000000, -0.0005553100000000, 0.0006417900000000 ] - [ 0.0000460000000000, -0.0005540500000000, 0.0006813300000000 ] - [ -0.0008543000000000, -0.0010098100000000, 0.0005529900000000 ] - [ -0.0027422300000000, -0.0003442200000000, 0.0003647900000000 ] - [ -0.0053164200000000, 0.0109044100000000, -0.0154426400000000 ] - [ -0.0010025300000000, -0.0002071500000000, 0.0003026400000000 ] - [ 0.0000916200000000, -0.0007950700000000, 0.0003846600000000 ] - [ -0.0009998200000000, -0.0011322100000000, -0.0003199100000000 ] - [ 0.0007336000000000, 0.0016158100000000, 0.0002785600000000 ] - [ -0.0020800000000000, 0.0026069600000000, -0.0008718000000000 ] - [ -0.0044958800000000, -0.0070483000000000, 0.0020050800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010938900000000, 0.0019348700000000, 0.0004730200000000 ] - [ -0.0025987800000000, 0.0074228700000000, 0.0020631100000000 ] - [ -0.0000222500000000, -0.0007831400000000, 0.0001116700000000 ] - [ 0.0001500200000000, -0.0009949300000000, 0.0001168300000000 ] - [ -0.0000630200000000, 0.0004284300000000, -0.0002687300000000 ] - [ -0.0002731000000000, 0.0003629400000000, -0.0005628400000000 ] - [ 0.0000348700000000, -0.0000173000000000, -0.0000188800000000 ] - [ -0.0000164200000000, 0.0001057300000000, 0.0000391000000000 ] - [ 0.0016807200000000, -0.0041075800000000, 0.0001165200000000 ] - [ -0.0003942700000000, -0.0007465900000000, -0.0000644700000000 ] - [ 0.0040909700000000, 0.0193363900000000, 0.0038336600000000 ] - [ 0.0001342700000000, 0.0002433600000000, -0.0003362400000000 ] - [ 0.0000923600000000, 0.0002141100000000, 0.0002639800000000 ] - [ 0.0001012200000000, 0.0005019700000000, 0.0012015100000000 ] - [ 0.0000559700000000, -0.0006793800000000, 0.0000064900000000 ] - [ 0.0000810900000000, -0.0009665500000000, -0.0000772200000000 ] - [ -0.0000912800000000, 0.0045076400000000, 0.0003740700000000 ] - [ -0.0010547200000000, 0.0053003900000000, -0.0001003900000000 ] - [ -0.0005468900000000, -0.0032066300000000, 0.0002914900000000 ] - [ -0.0000238400000000, -0.0030199300000000, 0.0000760700000000 ] - [ 0.0006394400000000, -0.0021966400000000, -0.0017018900000000 ] - [ 0.0005103300000000, -0.0011471800000000, -0.0002610700000000 ] - [ 0.0012598800000000, 0.0012957900000000, 0.0034003900000000 ] - [ -0.0003241800000000, 0.0018368600000000, -0.0004425900000000 ] - [ -0.0080698800000000, -0.0009584500000000, 0.0034119800000000 ] - [ 0.0042273900000000, -0.0016371500000000, 0.0007296400000000 ] - [ 0.0037178400000000, -0.0038159000000000, -0.0018459900000000 ] - [ -0.0026775900000000, -0.0039570000000000, -0.0026111400000000 ] - [ 0.0033907200000000, 0.0251476900000000, 0.0067594300000000 ] - [ 0.0000417400000000, 0.0028516400000000, -0.0005416300000000 ] - [ 0.0000862200000000, -0.0035826700000000, 0.0018288200000000 ] - [ -0.0011723700000000, -0.0018007200000000, 0.0008035500000000 ] - [ -0.0023939900000000, -0.0007142100000000, -0.0006305200000000 ] - [ 0.0026890100000000, -0.0012079000000000, -0.0015672300000000 ] - [ 0.0010805300000000, -0.0018715700000000, 0.0018344600000000 ] - [ -0.0008466700000000, -0.0044393500000000, 0.0044524600000000 ] - [ 0.0035724100000000, 0.1523857400000000, -0.1024926000000000 ] - [ -0.0005369200000000, 0.0016563900000000, -0.0005437500000000 ] - [ -0.0005982600000000, -0.0042732300000000, -0.0015371800000000 ] - [ -0.0003930000000000, -0.0012403700000000, -0.0004464300000000 ] - [ -0.0010804600000000, 0.0012441900000000, 0.0003666600000000 ] - [ -0.0002825500000000, 0.0010372800000000, -0.0004351600000000 ] - [ -0.0000918700000000, -0.0016941000000000, 0.0000313000000000 ] - [ -0.0002594700000000, -0.0014287200000000, -0.0001735200000000 ] - [ -0.0000985000000000, -0.0004209600000000, 0.0008095500000000 ] - [ 0.0008555200000000, -0.0014077200000000, 0.0026780700000000 ] - [ 0.0001107300000000, 0.0007750200000000, -0.0003502500000000 ] - [ 0.0003395300000000, 0.0007649000000000, -0.0052337400000000 ] - [ 0.0010810400000000, 0.0019617500000000, -0.0027827800000000 ] - [ 0.0003072100000000, 0.0005074200000000, -0.0007966200000000 ] - [ -0.0017235900000000, 0.0001295800000000, 0.0038883200000000 ] - [ 0.0011016500000000, -0.0012027900000000, 0.0003599300000000 ] - [ -0.0012218500000000, 0.0016423500000000, 0.0015782700000000 ] - [ 0.0015835900000000, 0.0003722800000000, 0.0002950000000000 ] - [ 0.0001840700000000, 0.0016785200000000, -0.0020718700000000 ] - [ 0.0000489900000000, 0.0006171400000000, -0.0009718200000000 ] - [ -0.0192296600000000, -0.2404933600000000, 0.1073315300000000 ] - [ 0.0004153500000000, -0.0018021900000000, 0.0003505000000000 ] - [ 0.0006044800000000, 0.0030696200000000, 0.0000954200000000 ] - [ 0.0006177300000000, 0.0009060400000000, 0.0002120500000000 ] - [ 0.0013008600000000, 0.0005652900000000, -0.0015313800000000 ] - [ -0.0006058500000000, 0.0010592900000000, -0.0021953400000000 ] - [ -0.0002516500000000, -0.0013120800000000, -0.0001177700000000 ] - [ 0.0028996100000000, 0.0006426800000000, 0.0043835000000000 ] - [ -0.0002316600000000, -0.0031554800000000, 0.0005941000000000 ] - [ -0.0001364100000000, -0.0009611200000000, 0.0005555100000000 ] - [ -0.0005505300000000, 0.0017504300000000, -0.0000329200000000 ] - [ -0.0004728400000000, 0.0013864000000000, -0.0000399100000000 ] - [ 0.0091927300000000, 0.0379099500000000, -0.0098612500000000 ] - [ -0.0002695900000000, -0.0010997000000000, -0.0002918000000000 ] - [ -0.0006947500000000, 0.0052930100000000, 0.0005002100000000 ] - [ 0.0005732800000000, 0.0004363500000000, 0.0000863000000000 ] - [ 0.0024797300000000, 0.0032256000000000, 0.0005776700000000 ] - [ -0.0005714900000000, 0.0008247100000000, 0.0001410900000000 ] - [ -0.0000582700000000, 0.0012159000000000, -0.0015689300000000 ] - [ 0.0015040500000000, 0.0012647400000000, -0.0020045900000000 ] - [ 0.0029223300000000, -0.0005023200000000, 0.0008766000000000 ] - [ -0.0040294800000000, 0.0003202300000000, 0.0015006000000000 ] - [ -0.0003566400000000, 0.0017687600000000, -0.0002745000000000 ] - [ 0.0005205500000000, 0.0031915200000000, -0.0003034200000000 ] - [ 0.0000141700000000, -0.0013446600000000, -0.0000293800000000 ] - [ 0.0002575600000000, -0.0025415000000000, 0.0009500100000000 ] - [ -0.0000019400000000, 0.0002966100000000, 0.0001250200000000 ] - [ -0.0002400500000000, 0.0006767000000000, -0.0002479800000000 ] - [ -0.0003508700000000, -0.0002212800000000, -0.0000211900000000 ] - [ -0.0004782400000000, -0.0000136100000000, -0.0010147800000000 ] - [ -0.0004550600000000, -0.0002252000000000, -0.0003261200000000 ] - [ -0.0003037600000000, -0.0000192200000000, 0.0011330600000000 ] - [ -0.0004274900000000, -0.0036002500000000, -0.0018241000000000 ] - [ -0.0003550700000000, -0.0005535200000000, 0.0011034700000000 ] - [ -0.0002942900000000, 0.0020926400000000, 0.0002732200000000 ] - [ -0.0001957900000000, 0.0016341500000000, 0.0003547800000000 ] - [ -0.0001145200000000, 0.0014975000000000, -0.0002211400000000 ] - [ -0.0000091600000000, 0.0013293900000000, -0.0000941100000000 ] - [ 0.0000399700000000, -0.0003602400000000, -0.0001896400000000 ] - [ 0.0003723700000000, -0.0003811000000000, -0.0000346300000000 ] - [ 0.0008731300000000, -0.0010034900000000, -0.0007461500000000 ] - [ 0.0003556500000000, -0.0007178100000000, 0.0001227400000000 ] - [ 0.0002107200000000, 0.0013538800000000, 0.0001129500000000 ] - [ 0.0003299500000000, 0.0011458600000000, 0.0001894900000000 ] - [ 0.0023226300000000, -0.0057067500000000, -0.0055002800000000 ] - [ -0.0007234700000000, -0.0017075000000000, 0.0002832500000000 ] - [ -0.0009016500000000, 0.0012993700000000, 0.0017955700000000 ] - [ -0.0001313300000000, 0.0005608600000000, 0.0012670300000000 ] - [ 0.0003938500000000, -0.0020662400000000, -0.0002753100000000 ] - [ -0.0059404200000000, -0.0036476900000000, -0.0084728700000000 ] - [ -0.0006784900000000, 0.0009001300000000, 0.0009341600000000 ] - [ -0.0002878300000000, 0.0016977600000000, 0.0011602800000000 ] - [ 0.0010350400000000, 0.0013791400000000, 0.0002389000000000 ] - [ -0.0017017100000000, 0.0016568300000000, 0.0001699100000000 ] - [ -0.0026941300000000, 0.0015120000000000, -0.0009830900000000 ] - [ 0.0070208600000000, 0.0068284600000000, -0.0025451400000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009492800000000, -0.0014487800000000, -0.0002220500000000 ] - [ 0.0027678800000000, -0.0068965100000000, -0.0018254000000000 ] - [ 0.0001766300000000, 0.0012623400000000, 0.0001446000000000 ] - [ -0.0000003400000000, 0.0014733000000000, 0.0001400700000000 ] - [ -0.0000912000000000, 0.0000471900000000, 0.0000126500000000 ] - [ 0.0001197400000000, 0.0001151100000000, 0.0003058400000000 ] - [ -0.0001893300000000, 0.0004988000000000, -0.0002372100000000 ] - [ -0.0001355800000000, 0.0003743000000000, -0.0002943400000000 ] - [ -0.0018470800000000, 0.0036366200000000, -0.0003746600000000 ] - [ 0.0002434200000000, 0.0002643600000000, -0.0001906800000000 ] - [ -0.0038648700000000, -0.0182552600000000, -0.0036491900000000 ] - [ -0.0002864500000000, -0.0007191500000000, 0.0000802400000000 ] - [ 0.0000612700000000, -0.0006924100000000, -0.0000058200000000 ] - [ 0.0000555700000000, -0.0009792300000000, -0.0009307700000000 ] - [ 0.0000987500000000, 0.0002009500000000, 0.0002509000000000 ] - [ 0.0000712200000000, 0.0004882800000000, 0.0003318900000000 ] - [ -0.0007239000000000, -0.0051926200000000, 0.0002555400000000 ] - [ 0.0002733900000000, -0.0059805000000000, 0.0007365800000000 ] - [ -0.0002421400000000, 0.0024864500000000, 0.0003236000000000 ] - [ -0.0007744200000000, 0.0022946500000000, 0.0005404000000000 ] - [ 0.0001573600000000, 0.0029070400000000, 0.0010854600000000 ] - [ 0.0002858200000000, 0.0018553200000000, -0.0003587600000000 ] - [ -0.0004719300000000, -0.0005608300000000, -0.0039946400000000 ] - [ 0.0011206900000000, -0.0011064000000000, -0.0001736700000000 ] - [ 0.0089045000000000, 0.0001933000000000, -0.0040664300000000 ] - [ -0.0034247000000000, 0.0008810900000000, -0.0013559700000000 ] - [ -0.0028976400000000, 0.0030926500000000, 0.0012120600000000 ] - [ 0.0034593300000000, 0.0032384100000000, 0.0019820900000000 ] - [ -0.0044514400000000, -0.0247972500000000, -0.0067899600000000 ] - [ -0.0008246700000000, -0.0021307900000000, 0.0011561200000000 ] - [ -0.0008771200000000, 0.0042886300000000, -0.0011938700000000 ] - [ 0.0003753200000000, 0.0025162500000000, -0.0001810200000000 ] - [ 0.0028058500000000, 0.0003636200000000, 0.0011736700000000 ] - [ -0.0022983700000000, 0.0008437500000000, 0.0020993000000000 ] - [ -0.0006650100000000, 0.0015332300000000, -0.0012939800000000 ] - [ 0.0012416200000000, 0.0040974900000000, -0.0039063100000000 ] - [ -0.0041163900000000, -0.1565681300000000, 0.1083407200000000 ] - [ 0.0001358100000000, -0.0013163500000000, 0.0000052300000000 ] - [ 0.0001869200000000, 0.0045981600000000, 0.0009844500000000 ] - [ -0.0000116500000000, 0.0015768900000000, -0.0000902700000000 ] - [ 0.0006889500000000, -0.0015736100000000, -0.0009115900000000 ] - [ -0.0001226600000000, -0.0013701600000000, -0.0000991600000000 ] - [ -0.0003160400000000, 0.0013527600000000, -0.0005660900000000 ] - [ -0.0001436900000000, 0.0010878700000000, -0.0003607500000000 ] - [ 0.0005094500000000, 0.0007548000000000, -0.0002735200000000 ] - [ -0.0004585500000000, 0.0017340100000000, -0.0021544400000000 ] - [ 0.0002950300000000, -0.0004314800000000, 0.0008860300000000 ] - [ 0.0000662500000000, -0.0004159300000000, 0.0057504300000000 ] - [ -0.0000899300000000, -0.0025476700000000, 0.0020600100000000 ] - [ 0.0006831900000000, -0.0010862100000000, 0.0000511800000000 ] - [ 0.0027038000000000, -0.0007230100000000, -0.0046047900000000 ] - [ -0.0001067300000000, 0.0006104400000000, -0.0010983800000000 ] - [ 0.0022171500000000, -0.0010431400000000, -0.0023222600000000 ] - [ -0.0005887500000000, 0.0002188600000000, -0.0010352000000000 ] - [ 0.0008138800000000, -0.0010897800000000, 0.0013198400000000 ] - [ 0.0009414600000000, -0.0000331600000000, 0.0002265000000000 ] - [ 0.0201228700000000, 0.2437704700000000, -0.1132658200000000 ] - [ 0.0003555500000000, 0.0012026500000000, 0.0000739700000000 ] - [ 0.0001720400000000, -0.0036614800000000, 0.0003268500000000 ] - [ 0.0001545300000000, -0.0014963300000000, 0.0002119600000000 ] - [ -0.0005688100000000, -0.0018379000000000, 0.0001449900000000 ] - [ 0.0013528600000000, -0.0023220700000000, 0.0008152200000000 ] - [ 0.0009875400000000, 0.0000333000000000, -0.0012654900000000 ] - [ -0.0021492500000000, -0.0019192000000000, -0.0057477200000000 ] - [ -0.0007666600000000, 0.0037369900000000, 0.0001476500000000 ] - [ -0.0008626400000000, 0.0015421700000000, 0.0001883600000000 ] - [ -0.0004452800000000, -0.0011596100000000, 0.0007708000000000 ] - [ -0.0005205200000000, -0.0007963700000000, 0.0007795800000000 ] - [ -0.0093305900000000, -0.0398242800000000, 0.0097659800000000 ] - [ 0.0003297500000000, 0.0000714800000000, 0.0000065000000000 ] - [ 0.0007548500000000, -0.0062902000000000, -0.0007804000000000 ] - [ -0.0005069100000000, -0.0014636400000000, -0.0003704900000000 ] - [ -0.0017371300000000, -0.0019417900000000, -0.0019585800000000 ] - [ 0.0013051500000000, 0.0004567700000000, -0.0015224100000000 ] - [ 0.0007915700000000, 0.0000575300000000, 0.0001734400000000 ] - [ -0.0007619500000000, 0.0000070300000000, 0.0006111300000000 ] - [ -0.0029822400000000, 0.0015607000000000, -0.0005879800000000 ] - [ 0.0039544000000000, 0.0007433000000000, -0.0012069800000000 ] - [ 0.0002859100000000, -0.0007391800000000, 0.0005570600000000 ] - [ -0.0005834100000000, -0.0021555100000000, 0.0005871500000000 ] - [ -0.0000785100000000, 0.0003094100000000, 0.0003136700000000 ] - [ -0.0003229600000000, 0.0015005200000000, -0.0006661100000000 ] - [ -0.0000649200000000, -0.0013228000000000, 0.0001611500000000 ] - [ 0.0001749500000000, -0.0017039900000000, 0.0005360100000000 ] - [ -0.0004225500000000, -0.0003678100000000, -0.0004045700000000 ] - [ -0.0002944100000000, -0.0005703500000000, 0.0005892500000000 ] - [ -0.0003176900000000, -0.0003719800000000, -0.0000979300000000 ] - [ -0.0004680600000000, -0.0005762600000000, -0.0015543600000000 ] - [ -0.0003056600000000, 0.0048481800000000, 0.0032495600000000 ] - [ -0.0003821200000000, 0.0018234900000000, 0.0002846900000000 ] - [ -0.0004398100000000, -0.0008149600000000, 0.0011112100000000 ] - [ -0.0005426300000000, -0.0003577300000000, 0.0010318300000000 ] - [ 0.0001812500000000, -0.0004619600000000, -0.0000626600000000 ] - [ 0.0000737300000000, -0.0002967000000000, -0.0001901300000000 ] - [ 0.0000235800000000, 0.0013794800000000, -0.0000922700000000 ] - [ -0.0003061900000000, 0.0014082600000000, -0.0002526700000000 ] - [ -0.0000993200000000, 0.0015933300000000, 0.0011644400000000 ] - [ 0.0004151200000000, 0.0013105800000000, 0.0002958900000000 ] - [ 0.0005623300000000, -0.0007573200000000, 0.0003108300000000 ] - [ 0.0004417500000000, -0.0005525400000000, 0.0002345200000000 ] - [ -0.0030213200000000, 0.0045313400000000, 0.0068428100000000 ] - [ -0.0000208600000000, 0.0004332900000000, 0.0011034200000000 ] - [ 0.0001610700000000, -0.0025677400000000, -0.0003990400000000 ] - [ -0.0006047300000000, -0.0018312000000000, 0.0001209700000000 ] - [ -0.0013855900000000, 0.0014885600000000, 0.0010192400000000 ] - [ 0.0049154500000000, 0.0031596300000000, 0.0091954900000000 ] - [ -0.0003178000000000, -0.0014838600000000, -0.0001913600000000 ] - [ -0.0006986200000000, -0.0022790000000000, -0.0004110400000000 ] - [ -0.0018162400000000, -0.0007775300000000, -0.0006656600000000 ] - [ 0.0009438600000000, -0.0010543000000000, -0.0005965000000000 ] - [ 0.0019099600000000, -0.0009237400000000, 0.0005564400000000 ] - [ -0.0077350400000000, -0.0062176900000000, 0.0021138900000000 ]- atom: 57 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ -0.0000534500000000, 0.0003444000000000, 0.0012018000000000 ] - [ 0.0005327800000000, 0.0009374300000000, 0.0052833700000000 ] - [ 0.0000582400000000, 0.0002662700000000, 0.0002825600000000 ] - [ -0.0000077800000000, 0.0002887400000000, 0.0003169800000000 ] - [ 0.0004006600000000, 0.0003119200000000, -0.0012350500000000 ] - [ -0.0005404200000000, 0.0002990200000000, -0.0010029800000000 ] - [ 0.0002938600000000, 0.0003607700000000, -0.0007505800000000 ] - [ -0.0003082700000000, 0.0002759200000000, -0.0003901800000000 ] - [ -0.0004954200000000, 0.0004867900000000, 0.0003930600000000 ] - [ 0.0000070700000000, -0.0001859300000000, 0.0000989900000000 ] - [ -0.0018849100000000, 0.0014031100000000, 0.0060254500000000 ] - [ 0.0001989900000000, -0.0002935200000000, 0.0002079500000000 ] - [ 0.0000053200000000, -0.0002314000000000, -0.0007012300000000 ] - [ -0.0005486700000000, -0.0001999900000000, -0.0031014200000000 ] - [ 0.0000643500000000, -0.0001705400000000, -0.0000129600000000 ] - [ 0.0001464500000000, -0.0004130500000000, -0.0000313900000000 ] - [ 0.0065526400000000, -0.0046397500000000, -0.0061288100000000 ] - [ -0.0046714500000000, -0.0030644200000000, -0.0031132500000000 ] - [ 0.0002302000000000, 0.0002136800000000, -0.0005282600000000 ] - [ -0.0010491100000000, 0.0001687800000000, -0.0001923600000000 ] - [ 0.0007789200000000, -0.0017768100000000, -0.0022637200000000 ] - [ 0.0003356700000000, 0.0002595400000000, -0.0017663300000000 ] - [ -0.0014337200000000, 0.0046425100000000, -0.0053981600000000 ] - [ 0.0008608000000000, 0.0007584300000000, -0.0024976900000000 ] - [ 0.0056317100000000, 0.0055635300000000, 0.0041169000000000 ] - [ -0.0027192700000000, 0.0019975200000000, 0.0041309600000000 ] - [ 0.0017779900000000, -0.0026172700000000, 0.0013085300000000 ] - [ -0.0002402000000000, -0.0003357700000000, 0.0026048000000000 ] - [ -0.0051535900000000, 0.0005580100000000, 0.0202446700000000 ] - [ 0.0016723300000000, 0.0003210800000000, 0.0005388100000000 ] - [ -0.0008755800000000, 0.0011756200000000, 0.0013346700000000 ] - [ 0.0001855300000000, 0.0006868400000000, 0.0003928900000000 ] - [ -0.0025579500000000, -0.0005362500000000, 0.0036166400000000 ] - [ 0.0018059800000000, -0.0038141900000000, 0.0007792300000000 ] - [ -0.0006976600000000, -0.0000385800000000, 0.0014284700000000 ] - [ 0.0013066800000000, 0.0026225300000000, -0.0011464300000000 ] - [ -0.0162325000000000, -0.0932179900000000, 0.1278264900000000 ] - [ 0.0008604800000000, 0.0001176100000000, 0.0020973400000000 ] - [ -0.0004545300000000, 0.0000850800000000, 0.0004192200000000 ] - [ 0.0001235300000000, 0.0002223300000000, 0.0001437800000000 ] - [ 0.0066770200000000, -0.0002598300000000, -0.0073574700000000 ] - [ -0.0036967600000000, -0.0001448200000000, -0.0031678600000000 ] - [ 0.0001713600000000, -0.0002837500000000, -0.0009705900000000 ] - [ -0.0007208700000000, -0.0004624600000000, -0.0007660300000000 ] - [ 0.0004185800000000, 0.0001377100000000, -0.0009412000000000 ] - [ -0.0003215400000000, 0.0020544300000000, -0.0008097000000000 ] - [ 0.0004986000000000, -0.0001428400000000, -0.0012746300000000 ] - [ -0.0012748700000000, -0.0023443200000000, -0.0036396800000000 ] - [ 0.0003995700000000, -0.0019121800000000, 0.0000940200000000 ] - [ 0.0008308100000000, -0.0005521700000000, 0.0000723100000000 ] - [ -0.0009217000000000, 0.0031064700000000, 0.0025029000000000 ] - [ 0.0011095700000000, 0.0003126800000000, -0.0004561500000000 ] - [ -0.0021844500000000, 0.0039186500000000, 0.0000183400000000 ] - [ 0.0011767900000000, 0.0004955400000000, -0.0005112200000000 ] - [ 0.0003975600000000, -0.0012505400000000, -0.0001459400000000 ] - [ 0.0005600600000000, 0.0003815100000000, -0.0004776300000000 ] - [ 0.0240234500000000, 0.1116164000000000, -0.1884197400000000 ] - [ -0.0001905100000000, -0.0001831700000000, -0.0010486400000000 ] - [ 0.0004763400000000, -0.0004888400000000, -0.0004409700000000 ] - [ 0.0002430700000000, -0.0003890800000000, -0.0000752300000000 ] - [ -0.0004832100000000, -0.0012426200000000, -0.0001259200000000 ] - [ 0.0008217800000000, -0.0018950000000000, -0.0005562600000000 ] - [ -0.0007712600000000, -0.0001260200000000, -0.0005168200000000 ] - [ 0.0028486200000000, 0.0020133200000000, 0.0001230500000000 ] - [ 0.0037218700000000, -0.0015127900000000, 0.0039762000000000 ] - [ -0.0028268400000000, 0.0000985300000000, 0.0017645900000000 ] - [ -0.0001701000000000, 0.0007923700000000, 0.0004694900000000 ] - [ -0.0006784100000000, 0.0002759400000000, 0.0006106200000000 ] - [ 0.0031109900000000, -0.0068699700000000, -0.0091445400000000 ] - [ -0.0003581700000000, -0.0004579400000000, -0.0015135000000000 ] - [ 0.0003979000000000, -0.0002268300000000, -0.0013030300000000 ] - [ -0.0002238700000000, -0.0005895300000000, -0.0005585500000000 ] - [ 0.0053506200000000, 0.0060562700000000, 0.0001146100000000 ] - [ -0.0008650800000000, 0.0013906700000000, 0.0004031500000000 ] - [ 0.0012854700000000, -0.0001839700000000, -0.0010823100000000 ] - [ -0.0005039200000000, 0.0002249100000000, 0.0000625800000000 ] - [ 0.0016655200000000, 0.0005782200000000, -0.0035011100000000 ] - [ -0.0051637700000000, 0.0049299400000000, -0.0009441600000000 ] - [ 0.0001337100000000, 0.0006077600000000, -0.0005633300000000 ] - [ -0.0003739200000000, -0.0007120300000000, -0.0001758700000000 ] - [ -0.0006624500000000, -0.0003000900000000, 0.0019759600000000 ] - [ 0.0005705800000000, 0.0005592300000000, 0.0025517900000000 ] - [ -0.0001345600000000, -0.0004570400000000, 0.0008944700000000 ] - [ 0.0002011600000000, -0.0010004600000000, 0.0007438200000000 ] - [ -0.0003777800000000, -0.0002209700000000, 0.0009827000000000 ] - [ -0.0001005700000000, -0.0014986700000000, 0.0015039600000000 ] - [ -0.0001616800000000, -0.0004568600000000, 0.0010782000000000 ] - [ -0.0002094300000000, 0.0004030200000000, 0.0014566200000000 ] - [ -0.0073555800000000, -0.0009930200000000, 0.0167843400000000 ] - [ 0.0002291400000000, 0.0003390800000000, 0.0010221200000000 ] - [ -0.0005764200000000, 0.0007375000000000, 0.0008531500000000 ] - [ -0.0002549800000000, 0.0005866300000000, 0.0007562200000000 ] - [ -0.0004210200000000, 0.0007012500000000, 0.0006976300000000 ] - [ 0.0004306900000000, 0.0006946100000000, 0.0004938000000000 ] - [ -0.0013855200000000, -0.0005509200000000, 0.0035835800000000 ] - [ 0.0010245200000000, 0.0003449500000000, 0.0015212900000000 ] - [ -0.0013957300000000, 0.0013636400000000, 0.0054811400000000 ] - [ 0.0015450900000000, 0.0003638300000000, 0.0023818200000000 ] - [ 0.0002211500000000, 0.0003185400000000, 0.0007896800000000 ] - [ 0.0006117100000000, 0.0002945600000000, 0.0006138000000000 ] - [ -0.0130801300000000, -0.0155154900000000, 0.0190012600000000 ] - [ 0.0006843500000000, -0.0006961000000000, 0.0002462100000000 ] - [ -0.0002723500000000, -0.0004883600000000, 0.0004635300000000 ] - [ -0.0003880700000000, -0.0008172000000000, 0.0005868900000000 ] - [ -0.0030386100000000, -0.0004203300000000, -0.0004829800000000 ] - [ 0.0123818100000000, -0.0095654500000000, 0.0068503200000000 ] - [ -0.0009091300000000, -0.0001319900000000, 0.0002875800000000 ] - [ -0.0002277000000000, -0.0002152000000000, 0.0000721000000000 ] - [ -0.0005272200000000, 0.0001401200000000, -0.0024366700000000 ] - [ -0.0003839900000000, 0.0011787100000000, -0.0019926200000000 ] - [ -0.0004552100000000, 0.0005095700000000, -0.0015266500000000 ] - [ -0.0040778000000000, -0.0047997000000000, -0.0014916000000000 ]- atom: 57 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ 0.0001958800000000, 0.0001360300000000, -0.0009516600000000 ] - [ 0.0001256700000000, -0.0004118400000000, -0.0052855600000000 ] - [ 0.0000947300000000, 0.0002138300000000, -0.0000271900000000 ] - [ 0.0001625000000000, 0.0001907900000000, -0.0000614400000000 ] - [ -0.0005565500000000, 0.0001733700000000, 0.0009747100000000 ] - [ 0.0003892000000000, 0.0001801100000000, 0.0007488600000000 ] - [ -0.0004487000000000, 0.0001137100000000, 0.0004928600000000 ] - [ 0.0001560000000000, 0.0002017000000000, 0.0001332900000000 ] - [ 0.0003519600000000, -0.0009880300000000, -0.0006508300000000 ] - [ -0.0001598500000000, -0.0002941000000000, -0.0003543100000000 ] - [ 0.0017174100000000, -0.0019576800000000, -0.0063383300000000 ] - [ -0.0003522400000000, -0.0001870000000000, -0.0004610300000000 ] - [ 0.0001515400000000, -0.0002456700000000, 0.0009604400000000 ] - [ 0.0006881100000000, -0.0002760000000000, 0.0033540700000000 ] - [ 0.0000904000000000, -0.0003094500000000, 0.0002712300000000 ] - [ 0.0000063200000000, -0.0000666300000000, 0.0002884500000000 ] - [ -0.0073137400000000, 0.0038911400000000, 0.0067432900000000 ] - [ 0.0038889800000000, 0.0023605300000000, 0.0037553600000000 ] - [ -0.0010270500000000, -0.0009321200000000, 0.0011508100000000 ] - [ 0.0002576200000000, -0.0008898400000000, 0.0008163800000000 ] - [ 0.0000129100000000, 0.0025038300000000, 0.0016460400000000 ] - [ 0.0004588600000000, 0.0004598500000000, 0.0011473800000000 ] - [ 0.0022473300000000, -0.0039561800000000, 0.0047942300000000 ] - [ -0.0000704500000000, -0.0000479400000000, 0.0018758000000000 ] - [ -0.0048672400000000, -0.0062476800000000, -0.0046824000000000 ] - [ 0.0035436700000000, -0.0027288400000000, -0.0047501800000000 ] - [ -0.0009883700000000, 0.0018970100000000, -0.0019120400000000 ] - [ 0.0010431800000000, -0.0003750700000000, -0.0032175800000000 ] - [ 0.0040860700000000, -0.0003024900000000, -0.0202212500000000 ] - [ -0.0024686000000000, 0.0004034100000000, 0.0000721800000000 ] - [ 0.0000806400000000, -0.0004604500000000, -0.0007258800000000 ] - [ -0.0009796400000000, 0.0000307700000000, 0.0002242900000000 ] - [ 0.0029730700000000, 0.0001904900000000, -0.0031059400000000 ] - [ -0.0014043600000000, 0.0034802700000000, -0.0002645500000000 ] - [ 0.0011055000000000, -0.0002948100000000, -0.0009039000000000 ] - [ -0.0009070300000000, -0.0029570600000000, 0.0016641000000000 ] - [ 0.0163525900000000, 0.0882403200000000, -0.1243790400000000 ] - [ -0.0012553800000000, 0.0002206000000000, -0.0026284600000000 ] - [ 0.0000482100000000, 0.0002548300000000, -0.0009468200000000 ] - [ -0.0005278400000000, 0.0001151500000000, -0.0006788500000000 ] - [ -0.0071238400000000, -0.0000858900000000, 0.0068292700000000 ] - [ 0.0033037600000000, -0.0001925300000000, 0.0026381800000000 ] - [ -0.0005777400000000, -0.0000537200000000, 0.0004324900000000 ] - [ 0.0003166300000000, 0.0001262500000000, 0.0002299800000000 ] - [ -0.0000098000000000, 0.0002037800000000, 0.0014827800000000 ] - [ 0.0007203800000000, -0.0017137000000000, 0.0013615400000000 ] - [ -0.0000842000000000, 0.0004759700000000, 0.0018191900000000 ] - [ 0.0016590600000000, 0.0026636000000000, 0.0041743700000000 ] - [ 0.0006021800000000, 0.0013246000000000, -0.0008487700000000 ] - [ 0.0001589500000000, -0.0000327400000000, -0.0008167900000000 ] - [ 0.0019089200000000, -0.0036644100000000, -0.0032376000000000 ] - [ -0.0001223600000000, -0.0008991000000000, -0.0002890000000000 ] - [ 0.0031852900000000, -0.0033413200000000, -0.0007525000000000 ] - [ -0.0001825400000000, 0.0000925300000000, -0.0002254300000000 ] - [ 0.0006009800000000, 0.0018448600000000, -0.0005879300000000 ] - [ 0.0004359400000000, 0.0002054100000000, -0.0002596900000000 ] - [ -0.0240366600000000, -0.1062518800000000, 0.1857760100000000 ] - [ 0.0009622000000000, -0.0004119900000000, 0.0014714500000000 ] - [ 0.0002964900000000, -0.0001030300000000, 0.0008664900000000 ] - [ 0.0005295600000000, -0.0002032400000000, 0.0004995300000000 ] - [ 0.0012210100000000, -0.0000302700000000, -0.0012645200000000 ] - [ -0.0000885600000000, 0.0006305800000000, -0.0008398500000000 ] - [ 0.0015044700000000, -0.0011403000000000, -0.0008764700000000 ] - [ -0.0020997600000000, -0.0032813400000000, -0.0015251800000000 ] - [ -0.0047388400000000, 0.0021048900000000, -0.0032448700000000 ] - [ 0.0018512800000000, 0.0004886000000000, -0.0010181900000000 ] - [ -0.0008238300000000, -0.0002091600000000, 0.0002730100000000 ] - [ -0.0003166300000000, 0.0003100600000000, 0.0001310300000000 ] - [ -0.0029604700000000, 0.0060533500000000, 0.0087822800000000 ] - [ 0.0004213100000000, -0.0005747000000000, 0.0012282100000000 ] - [ -0.0003273500000000, -0.0008154300000000, 0.0010166900000000 ] - [ 0.0002882100000000, -0.0004389200000000, 0.0002728100000000 ] - [ -0.0046483900000000, -0.0048278000000000, -0.0015133900000000 ] - [ 0.0016013800000000, -0.0001177800000000, -0.0017845500000000 ] - [ -0.0005532000000000, 0.0014617600000000, -0.0002997800000000 ] - [ 0.0012397600000000, 0.0010496700000000, -0.0014423400000000 ] - [ -0.0017182300000000, 0.0004679300000000, 0.0038041900000000 ] - [ 0.0051092000000000, -0.0039023800000000, 0.0012531400000000 ] - [ -0.0001990600000000, 0.0004201700000000, 0.0008498800000000 ] - [ 0.0003066800000000, 0.0017402300000000, 0.0004642700000000 ] - [ 0.0005877200000000, -0.0007275100000000, -0.0016961900000000 ] - [ -0.0006252900000000, -0.0015844600000000, -0.0022679100000000 ] - [ 0.0000695600000000, -0.0005732700000000, -0.0006111200000000 ] - [ -0.0002667000000000, -0.0000305900000000, -0.0004621100000000 ] - [ -0.0003960900000000, -0.0003749300000000, -0.0014111600000000 ] - [ -0.0006655900000000, 0.0008984000000000, -0.0019298600000000 ] - [ -0.0006142900000000, -0.0001333300000000, -0.0015056400000000 ] - [ -0.0005582200000000, -0.0009922700000000, -0.0018824700000000 ] - [ 0.0066958500000000, 0.0022777100000000, -0.0156213500000000 ] - [ -0.0009657200000000, 0.0009328900000000, 0.0003676000000000 ] - [ -0.0001594000000000, 0.0005348800000000, 0.0005367000000000 ] - [ -0.0004825800000000, 0.0006860300000000, 0.0006325400000000 ] - [ 0.0004888500000000, 0.0003280400000000, -0.0009832900000000 ] - [ -0.0003671200000000, 0.0003324800000000, -0.0007806800000000 ] - [ 0.0014592700000000, 0.0015972800000000, -0.0038790800000000 ] - [ -0.0009599500000000, 0.0006869200000000, -0.0018105700000000 ] - [ 0.0021768200000000, -0.0007768300000000, -0.0050589000000000 ] - [ -0.0007770400000000, 0.0002288700000000, -0.0019666200000000 ] - [ 0.0005520800000000, 0.0002779900000000, -0.0003668200000000 ] - [ 0.0001596000000000, 0.0002982500000000, -0.0001908000000000 ] - [ 0.0121395400000000, 0.0139698100000000, -0.0173136400000000 ] - [ -0.0014291200000000, -0.0005775100000000, 0.0011395300000000 ] - [ -0.0004609600000000, -0.0007837700000000, 0.0009199300000000 ] - [ -0.0003501400000000, -0.0004552900000000, 0.0007985700000000 ] - [ 0.0020319300000000, -0.0001725500000000, 0.0012145600000000 ] - [ -0.0133051600000000, 0.0089278100000000, -0.0061764000000000 ] - [ -0.0000853900000000, -0.0004529500000000, 0.0004531900000000 ] - [ -0.0007665200000000, -0.0003710400000000, 0.0006677200000000 ] - [ -0.0002414400000000, 0.0004538500000000, 0.0020142400000000 ] - [ -0.0003940100000000, -0.0005839500000000, 0.0015748300000000 ] - [ -0.0003086400000000, 0.0000748500000000, 0.0011041300000000 ] - [ 0.0033046800000000, 0.0053827400000000, 0.0010945600000000 ]- atom: 61 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ 0.0005575900000000, -0.0002806300000000, 0.0002523900000000 ] - [ -0.0003023900000000, 0.0003586500000000, 0.0001686700000000 ] - [ 0.0009670100000000, 0.0012478500000000, 0.0009537000000000 ] - [ -0.0003434300000000, 0.0000150400000000, -0.0000481400000000 ] - [ -0.0000644200000000, -0.0002144100000000, -0.0013836800000000 ] - [ -0.0017265700000000, 0.0009201400000000, 0.0015899000000000 ] - [ -0.0001678400000000, 0.0008313800000000, -0.0003435100000000 ] - [ -0.0000583800000000, -0.0001818300000000, 0.0000560000000000 ] - [ -0.0018930900000000, 0.0001450200000000, 0.0006024500000000 ] - [ 0.0071215600000000, -0.0002680200000000, -0.0015782700000000 ] - [ -0.0003218200000000, -0.0004085100000000, -0.0001405700000000 ] - [ 0.0001603600000000, -0.0002579500000000, -0.0000847200000000 ] - [ 0.0002371600000000, 0.0020155400000000, -0.0000437900000000 ] - [ -0.0004783700000000, -0.0006364700000000, -0.0004848800000000 ] - [ 0.0000863000000000, -0.0020967200000000, -0.0000637900000000 ] - [ -0.0008606600000000, 0.0000915200000000, -0.0000571300000000 ] - [ 0.0011982900000000, -0.0020194400000000, -0.0008560100000000 ] - [ -0.0018387600000000, 0.0005169700000000, 0.0003730700000000 ] - [ 0.0178717600000000, -0.0017969400000000, -0.0022515100000000 ] - [ -0.0088949500000000, -0.0071513300000000, 0.0024452000000000 ] - [ 0.0044387600000000, -0.0002945900000000, 0.0061120800000000 ] - [ -0.0013044800000000, 0.0010041600000000, -0.0010273400000000 ] - [ 0.0008236700000000, 0.0001857900000000, 0.0000212900000000 ] - [ 0.0000052800000000, 0.0003776200000000, -0.0006354200000000 ] - [ 0.0222152600000000, 0.0076817900000000, -0.0061982800000000 ] - [ -0.0076396200000000, 0.0064959600000000, -0.0057795700000000 ] - [ 0.0013463400000000, 0.0006881300000000, 0.0006085700000000 ] - [ -0.0006414200000000, -0.0014015600000000, -0.0009522600000000 ] - [ -0.0013965300000000, 0.0001151200000000, 0.0032968700000000 ] - [ 0.0001926800000000, 0.0010535600000000, -0.0015920000000000 ] - [ 0.0000822200000000, 0.0000943400000000, 0.0016669400000000 ] - [ -0.0011203600000000, -0.0003291300000000, -0.0009211400000000 ] - [ 0.0005677600000000, -0.0009565200000000, 0.0051399600000000 ] - [ -0.0000376700000000, -0.0000950900000000, -0.0007780700000000 ] - [ 0.0004071500000000, -0.0002992400000000, 0.0008202700000000 ] - [ 0.0000221800000000, -0.0002773900000000, -0.0001512300000000 ] - [ -0.0044638400000000, -0.0021331500000000, -0.0004405900000000 ] - [ 0.0041955000000000, 0.0044897700000000, 0.0005885100000000 ] - [ -0.0035007100000000, 0.0012031500000000, 0.0005991100000000 ] - [ 0.0031914300000000, -0.0036203900000000, -0.0006327700000000 ] - [ -0.0003697200000000, -0.0003785300000000, -0.0009803300000000 ] - [ -0.0000565700000000, 0.0003920200000000, 0.0009089700000000 ] - [ 0.0004331200000000, -0.0012112400000000, -0.0035555500000000 ] - [ -0.0012461400000000, -0.0008103700000000, 0.0020714900000000 ] - [ 0.1333713000000000, 0.0062528000000000, -0.0816870300000000 ] - [ -0.0110940200000000, 0.0001021100000000, -0.0042949200000000 ] - [ 0.0010332500000000, -0.0000223400000000, -0.0000268800000000 ] - [ -0.0006678500000000, 0.0001373600000000, 0.0001845100000000 ] - [ 0.0239649000000000, -0.0025952600000000, 0.0047092000000000 ] - [ 0.0385317000000000, 0.0022538800000000, -0.0066864700000000 ] - [ 0.0006987200000000, -0.0000709900000000, -0.0002426200000000 ] - [ 0.0003538700000000, -0.0002582000000000, -0.0004552000000000 ] - [ 0.0002308000000000, -0.0004679900000000, -0.0009776600000000 ] - [ -0.0006667500000000, 0.0005218600000000, -0.0015399300000000 ] - [ 0.0004633500000000, 0.0003028000000000, -0.0002040200000000 ] - [ 0.0003836400000000, 0.0005066700000000, -0.0004908200000000 ] - [ 0.0011961900000000, 0.0006397800000000, -0.0003669000000000 ] - [ -0.0006751300000000, -0.0012781100000000, 0.0002464900000000 ] - [ 0.0014016800000000, -0.0009210000000000, -0.0005900600000000 ] - [ -0.0005185300000000, 0.0022411800000000, 0.0025208300000000 ] - [ -0.2297628800000000, -0.0186729900000000, 0.1210052900000000 ] - [ 0.0089886400000000, -0.0006310500000000, -0.0010693600000000 ] - [ -0.0003040000000000, -0.0005881000000000, -0.0005389300000000 ] - [ 0.0010196600000000, -0.0005522500000000, -0.0007888900000000 ] - [ -0.0007412300000000, 0.0004827600000000, -0.0003896200000000 ] - [ -0.0001450500000000, 0.0001025700000000, 0.0008271600000000 ] - [ -0.0002021400000000, 0.0008215700000000, -0.0015338000000000 ] - [ 0.0003681500000000, 0.0004212400000000, 0.0015633800000000 ] - [ 0.0053355800000000, 0.0009312300000000, -0.0023344200000000 ] - [ 0.0003684900000000, -0.0052350300000000, 0.0041041700000000 ] - [ 0.0005260800000000, -0.0008765800000000, -0.0007553600000000 ] - [ -0.0004107300000000, 0.0002336200000000, 0.0000390200000000 ] - [ 0.0020725300000000, 0.0000545400000000, -0.0042142300000000 ] - [ 0.0002292200000000, 0.0008141000000000, 0.0001407600000000 ] - [ 0.0002798000000000, 0.0007559700000000, -0.0010280600000000 ] - [ 0.0006210100000000, 0.0006966800000000, -0.0002900100000000 ] - [ -0.0010877200000000, 0.0020068100000000, -0.0043318200000000 ] - [ 0.0007291500000000, -0.0000511200000000, 0.0013097700000000 ] - [ -0.0003312100000000, 0.0004135300000000, -0.0003985100000000 ] - [ 0.0002966700000000, 0.0007266500000000, 0.0004573500000000 ] - [ -0.0007005800000000, -0.0006915900000000, 0.0003143600000000 ] - [ 0.0005889600000000, -0.0003833600000000, 0.0003519700000000 ] - [ -0.0033977100000000, 0.0089775700000000, -0.0156865900000000 ] - [ 0.0036337200000000, -0.0016466600000000, 0.0012452800000000 ] - [ 0.0006617300000000, -0.0029683300000000, -0.0135254500000000 ] - [ 0.0017969900000000, 0.0000578100000000, 0.0019077700000000 ] - [ -0.0007992100000000, 0.0002362600000000, -0.0002905700000000 ] - [ 0.0000995000000000, -0.0005332800000000, -0.0000196700000000 ] - [ -0.0002524100000000, 0.0007079200000000, 0.0006620500000000 ] - [ -0.0005483900000000, 0.0006270900000000, 0.0003782800000000 ] - [ -0.0019896400000000, 0.0012841300000000, 0.0011954000000000 ] - [ 0.0003400900000000, 0.0005860900000000, -0.0000729700000000 ] - [ -0.0015917700000000, 0.0006612800000000, 0.0036069000000000 ] - [ 0.0019559200000000, 0.0010521900000000, -0.0023170000000000 ] - [ -0.0000911200000000, 0.0006124100000000, 0.0001348200000000 ] - [ 0.0001826400000000, 0.0003068000000000, -0.0003280300000000 ] - [ 0.0000770700000000, 0.0007222600000000, 0.0010822600000000 ] - [ 0.0011233100000000, -0.0008373700000000, -0.0004181400000000 ] - [ 0.0012696800000000, -0.0018140500000000, 0.0060632500000000 ] - [ 0.0007950300000000, 0.0012320800000000, -0.0009519700000000 ] - [ 0.0021818300000000, 0.0030984800000000, 0.0024535300000000 ] - [ -0.0007770200000000, -0.0028484300000000, 0.0008719700000000 ] - [ 0.0021742200000000, -0.0030697100000000, -0.0012239300000000 ] - [ -0.0007732900000000, 0.0019404800000000, 0.0017031300000000 ] - [ -0.0065175500000000, 0.0013284000000000, 0.0007441800000000 ] - [ 0.0024082300000000, -0.0008582000000000, 0.0006688900000000 ] - [ -0.0046295400000000, -0.0015602600000000, -0.0008515900000000 ] - [ 0.0018223900000000, 0.0004055300000000, 0.0014101200000000 ] - [ -0.0022967800000000, 0.0002222900000000, -0.0086885300000000 ] - [ 0.0007727600000000, 0.0003093900000000, 0.0009403000000000 ] - [ -0.0006590300000000, 0.0003699700000000, -0.0005588100000000 ] - [ -0.0001108500000000, 0.0004700500000000, 0.0000314700000000 ]- atom: 61 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ -0.0004028000000000, 0.0007571900000000, 0.0000024800000000 ] - [ 0.0004534600000000, 0.0001193900000000, 0.0000881700000000 ] - [ -0.0008086800000000, -0.0007688200000000, -0.0007030500000000 ] - [ 0.0004964600000000, 0.0004686500000000, 0.0003099600000000 ] - [ -0.0000814200000000, 0.0006941800000000, 0.0011228700000000 ] - [ 0.0015524600000000, -0.0004409300000000, -0.0018483200000000 ] - [ 0.0000142800000000, -0.0003529600000000, 0.0000847700000000 ] - [ -0.0000970400000000, 0.0006601300000000, -0.0003130800000000 ] - [ 0.0017340100000000, -0.0006232400000000, -0.0008477800000000 ] - [ -0.0073597900000000, -0.0002235200000000, 0.0011303400000000 ] - [ 0.0001678300000000, -0.0000738800000000, -0.0001152100000000 ] - [ -0.0003149100000000, -0.0002235400000000, -0.0001723900000000 ] - [ -0.0000901800000000, -0.0024820100000000, 0.0002962100000000 ] - [ 0.0006319200000000, 0.0001527200000000, 0.0007371000000000 ] - [ 0.0000565300000000, 0.0016001400000000, 0.0003174600000000 ] - [ 0.0010171100000000, -0.0005657100000000, 0.0003132300000000 ] - [ -0.0019712100000000, 0.0012987900000000, 0.0014750100000000 ] - [ 0.0010368500000000, -0.0012423400000000, 0.0002391900000000 ] - [ -0.0183166900000000, 0.0005955100000000, 0.0031119000000000 ] - [ 0.0080991300000000, 0.0064914700000000, -0.0018560200000000 ] - [ -0.0036255400000000, 0.0010187100000000, -0.0066716900000000 ] - [ 0.0020944000000000, -0.0002799500000000, 0.0003909800000000 ] - [ -0.0000286800000000, 0.0005285900000000, -0.0006363600000000 ] - [ 0.0007895000000000, 0.0003376800000000, 0.0000132600000000 ] - [ -0.0206581800000000, -0.0076171600000000, 0.0049899200000000 ] - [ 0.0084358300000000, -0.0072664600000000, 0.0052076500000000 ] - [ -0.0005335900000000, -0.0014139900000000, -0.0012290800000000 ] - [ 0.0014264300000000, 0.0006861600000000, 0.0003371500000000 ] - [ 0.0005995600000000, 0.0006041400000000, -0.0026569300000000 ] - [ -0.0009893600000000, -0.0003361800000000, 0.0022052900000000 ] - [ -0.0008720100000000, 0.0006219100000000, -0.0010381800000000 ] - [ 0.0003206800000000, 0.0010422800000000, 0.0015292900000000 ] - [ -0.0001685400000000, 0.0006482300000000, -0.0045980700000000 ] - [ 0.0004472200000000, -0.0002452200000000, 0.0013261600000000 ] - [ -0.0000022100000000, -0.0000415200000000, -0.0002868700000000 ] - [ 0.0003836600000000, -0.0000617100000000, 0.0006892400000000 ] - [ 0.0040425900000000, 0.0024561500000000, -0.0000877700000000 ] - [ -0.0046309900000000, -0.0041424400000000, -0.0011258200000000 ] - [ 0.0031015700000000, -0.0008520200000000, -0.0011306800000000 ] - [ -0.0036384100000000, 0.0039361300000000, 0.0000942200000000 ] - [ -0.0000354100000000, 0.0000390500000000, 0.0004461600000000 ] - [ -0.0003502100000000, -0.0007284300000000, -0.0014409500000000 ] - [ -0.0008283400000000, 0.0008672800000000, 0.0030214800000000 ] - [ 0.0008212200000000, 0.0004734400000000, -0.0026116100000000 ] - [ -0.1389350400000000, -0.0063250200000000, 0.0885819400000000 ] - [ 0.0114727800000000, 0.0002354700000000, 0.0047813500000000 ] - [ -0.0006336300000000, 0.0003565700000000, 0.0005625900000000 ] - [ 0.0010760200000000, 0.0001980600000000, 0.0003520300000000 ] - [ -0.0225961600000000, 0.0019669800000000, -0.0053871300000000 ] - [ -0.0382405700000000, -0.0028893800000000, 0.0060760600000000 ] - [ 0.0002897700000000, -0.0005113800000000, -0.0005003200000000 ] - [ 0.0006449600000000, -0.0003258300000000, -0.0002854300000000 ] - [ 0.0007554200000000, 0.0010478700000000, 0.0002247900000000 ] - [ 0.0016626400000000, 0.0000619300000000, 0.0007985800000000 ] - [ 0.0005292900000000, 0.0002848400000000, -0.0005389400000000 ] - [ 0.0006103600000000, 0.0000815700000000, -0.0002486900000000 ] - [ -0.0004219100000000, -0.0012290500000000, 0.0007839400000000 ] - [ 0.0014508400000000, 0.0006823400000000, 0.0001821800000000 ] - [ -0.0006309400000000, 0.0003171000000000, 0.0010038200000000 ] - [ 0.0013137700000000, -0.0028160600000000, -0.0020805700000000 ] - [ 0.2356008600000000, 0.0175544200000000, -0.1283994100000000 ] - [ -0.0082381600000000, -0.0006406400000000, -0.0003215800000000 ] - [ 0.0010404000000000, -0.0006813500000000, -0.0008492300000000 ] - [ -0.0002834000000000, -0.0007192600000000, -0.0005968300000000 ] - [ -0.0002547700000000, 0.0001054800000000, 0.0011260300000000 ] - [ -0.0008489200000000, 0.0004850400000000, -0.0000865100000000 ] - [ -0.0007827800000000, -0.0002312600000000, 0.0022662000000000 ] - [ -0.0013668500000000, 0.0001638300000000, -0.0008210800000000 ] - [ -0.0052571800000000, -0.0019583500000000, 0.0020390100000000 ] - [ -0.0002763900000000, 0.0042040000000000, -0.0044025900000000 ] - [ -0.0004658700000000, -0.0001541100000000, 0.0004679500000000 ] - [ 0.0004822300000000, -0.0012547500000000, -0.0003236800000000 ] - [ -0.0013285300000000, 0.0012080500000000, 0.0028135500000000 ] - [ 0.0005061700000000, 0.0004590200000000, -0.0015288900000000 ] - [ 0.0004563600000000, 0.0005188800000000, -0.0003598900000000 ] - [ 0.0001166500000000, 0.0005781900000000, -0.0010954900000000 ] - [ 0.0010051000000000, -0.0009723500000000, 0.0045763500000000 ] - [ -0.0007915900000000, 0.0010863600000000, -0.0010347800000000 ] - [ 0.0002624400000000, 0.0006172700000000, 0.0006847400000000 ] - [ -0.0003601900000000, 0.0003039400000000, -0.0001739700000000 ] - [ 0.0006337700000000, -0.0003397600000000, -0.0000307800000000 ] - [ -0.0006540000000000, -0.0006406200000000, -0.0000648700000000 ] - [ 0.0034700500000000, -0.0099481600000000, 0.0159323400000000 ] - [ -0.0036952400000000, 0.0006039300000000, -0.0009385000000000 ] - [ -0.0013226500000000, 0.0023644900000000, 0.0130979800000000 ] - [ -0.0025637500000000, -0.0006462500000000, -0.0023060500000000 ] - [ 0.0000279800000000, -0.0008254700000000, -0.0001340300000000 ] - [ -0.0008727100000000, -0.0000595700000000, -0.0004034300000000 ] - [ -0.0004838800000000, 0.0005672200000000, 0.0007227300000000 ] - [ -0.0001876200000000, 0.0006479600000000, 0.0010069200000000 ] - [ 0.0012470600000000, -0.0000073300000000, 0.0001856500000000 ] - [ -0.0010752800000000, 0.0006834700000000, 0.0014661300000000 ] - [ 0.0016384000000000, 0.0003728400000000, -0.0038927700000000 ] - [ -0.0018740200000000, -0.0000251300000000, 0.0020450200000000 ] - [ 0.0001544900000000, 0.0004177100000000, -0.0004215300000000 ] - [ -0.0001153000000000, 0.0007248400000000, 0.0000436100000000 ] - [ 0.0006887100000000, -0.0001283600000000, -0.0006571900000000 ] - [ -0.0003432000000000, 0.0014266200000000, 0.0008417000000000 ] - [ -0.0004919000000000, 0.0024049700000000, -0.0056232200000000 ] - [ -0.0000076400000000, -0.0006421600000000, 0.0013866000000000 ] - [ -0.0029093200000000, -0.0043441400000000, -0.0010456000000000 ] - [ 0.0000524300000000, 0.0015823800000000, 0.0005153400000000 ] - [ -0.0029229200000000, 0.0017912500000000, 0.0026147800000000 ] - [ 0.0000575600000000, -0.0032210100000000, -0.0003203000000000 ] - [ 0.0055003400000000, -0.0019691600000000, 0.0000173000000000 ] - [ -0.0033994000000000, 0.0002830800000000, 0.0000758100000000 ] - [ 0.0036233400000000, 0.0010231700000000, 0.0015967100000000 ] - [ -0.0028183700000000, -0.0010019700000000, -0.0006758900000000 ] - [ 0.0014800000000000, 0.0003487000000000, 0.0082702100000000 ] - [ -0.0015448000000000, 0.0002819800000000, -0.0013781800000000 ] - [ -0.0001136300000000, 0.0002256900000000, 0.0001349700000000 ] - [ -0.0006602100000000, 0.0001245100000000, -0.0004571700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000313600000000, -0.0007732800000000, 0.0006910900000000 ] - [ -0.0000134600000000, -0.0002437000000000, 0.0002282700000000 ] - [ 0.0005474100000000, 0.0010913600000000, -0.0008889500000000 ] - [ 0.0000922600000000, 0.0006789200000000, 0.0003431500000000 ] - [ -0.0004068500000000, 0.0012496600000000, -0.0006112900000000 ] - [ 0.0011690800000000, 0.0006701800000000, -0.0002707200000000 ] - [ 0.0001128300000000, -0.0011001500000000, -0.0000007700000000 ] - [ -0.0001769600000000, -0.0003233200000000, -0.0000927700000000 ] - [ -0.0002935600000000, 0.0008600200000000, -0.0002654100000000 ] - [ 0.0006119400000000, 0.0066337700000000, -0.0001067100000000 ] - [ -0.0001207500000000, -0.0009885200000000, -0.0000835300000000 ] - [ -0.0000477900000000, -0.0015135400000000, -0.0000844200000000 ] - [ 0.0011419800000000, -0.0016017300000000, -0.0007546300000000 ] - [ -0.0003680300000000, -0.0000994300000000, -0.0003960700000000 ] - [ -0.0012769000000000, -0.0024689900000000, 0.0003081000000000 ] - [ 0.0011049800000000, -0.0005445000000000, 0.0002284200000000 ] - [ -0.0021748100000000, -0.0059424800000000, -0.0024894600000000 ] - [ 0.0003138800000000, -0.0023578800000000, -0.0001894300000000 ] - [ 0.0003267100000000, 0.0161340700000000, -0.0025436000000000 ] - [ -0.0024080300000000, 0.0010479600000000, 0.0001422000000000 ] - [ -0.0009972600000000, 0.0088231300000000, 0.0021405100000000 ] - [ 0.0009972900000000, 0.0027162000000000, 0.0002567500000000 ] - [ 0.0004625500000000, -0.0019371400000000, -0.0005579500000000 ] - [ 0.0006516400000000, -0.0016062800000000, -0.0003924400000000 ] - [ 0.0077358100000000, 0.0191928600000000, -0.0056426300000000 ] - [ 0.0022796700000000, 0.0024799400000000, -0.0014250400000000 ] - [ 0.0017458000000000, -0.0051370000000000, -0.0014786800000000 ] - [ -0.0004097600000000, -0.0025203300000000, -0.0001915200000000 ] - [ -0.0014472300000000, -0.0003878200000000, 0.0019159900000000 ] - [ 0.0003877100000000, -0.0000676800000000, 0.0028559500000000 ] - [ -0.0004516600000000, -0.0002677300000000, 0.0005820800000000 ] - [ -0.0005527400000000, -0.0008059000000000, -0.0009195400000000 ] - [ 0.0006952800000000, 0.0013288900000000, 0.0029021700000000 ] - [ 0.0002471100000000, 0.0011010800000000, 0.0012136200000000 ] - [ 0.0001449700000000, -0.0015462600000000, -0.0000744000000000 ] - [ 0.0000921200000000, -0.0012767800000000, 0.0004485700000000 ] - [ -0.0023992300000000, -0.0016727400000000, -0.0002513200000000 ] - [ 0.0064520200000000, -0.0039863400000000, 0.0031314200000000 ] - [ 0.0019205200000000, 0.0003030300000000, -0.0020581200000000 ] - [ -0.0056302100000000, -0.0038210100000000, -0.0035073200000000 ] - [ -0.0001871500000000, -0.0012417000000000, -0.0008055600000000 ] - [ -0.0000929200000000, -0.0012107400000000, -0.0001212900000000 ] - [ 0.0005907500000000, 0.0023178600000000, 0.0034418400000000 ] - [ -0.0016979200000000, 0.0007526000000000, 0.0004835600000000 ] - [ 0.0070018700000000, 0.0414375300000000, -0.0075649000000000 ] - [ 0.0001774900000000, 0.0016029200000000, -0.0004424000000000 ] - [ 0.0003574600000000, -0.0025828100000000, 0.0002549200000000 ] - [ 0.0001840800000000, -0.0014168100000000, 0.0001153700000000 ] - [ -0.0001121300000000, -0.0076671700000000, 0.0020615500000000 ] - [ 0.0026108500000000, -0.0092515700000000, 0.0000945700000000 ] - [ 0.0006984900000000, 0.0016156000000000, -0.0009249800000000 ] - [ 0.0005033500000000, 0.0010847900000000, -0.0006452800000000 ] - [ 0.0004413100000000, -0.0011555600000000, -0.0012977600000000 ] - [ -0.0001228900000000, -0.0006984900000000, -0.0015874600000000 ] - [ 0.0006215900000000, 0.0012038900000000, -0.0002675100000000 ] - [ 0.0004032000000000, 0.0011499600000000, 0.0000160900000000 ] - [ 0.0008301900000000, 0.0009056200000000, -0.0002585100000000 ] - [ -0.0006079400000000, 0.0013907900000000, -0.0016052900000000 ] - [ 0.0000532800000000, -0.0009682000000000, 0.0006166800000000 ] - [ 0.0023209400000000, 0.0009920800000000, 0.0039440800000000 ] - [ -0.0188251300000000, -0.0897518500000000, 0.0376426300000000 ] - [ 0.0003853300000000, -0.0017240500000000, 0.0001270700000000 ] - [ 0.0004130600000000, 0.0021016100000000, -0.0010800000000000 ] - [ 0.0004537800000000, 0.0003490500000000, -0.0009868700000000 ] - [ -0.0004109500000000, 0.0011860600000000, 0.0000681400000000 ] - [ -0.0004841100000000, 0.0010939400000000, 0.0002405000000000 ] - [ 0.0000572800000000, -0.0002288600000000, -0.0010147800000000 ] - [ -0.0015349900000000, -0.0005759300000000, -0.0004217300000000 ] - [ 0.0048761100000000, 0.0001617200000000, -0.0017495100000000 ] - [ -0.0046802900000000, 0.0012972400000000, -0.0044433700000000 ] - [ -0.0004986100000000, 0.0002077600000000, 0.0005440400000000 ] - [ 0.0009955900000000, 0.0011194300000000, 0.0006428700000000 ] - [ 0.0009484100000000, -0.0006213900000000, -0.0010191200000000 ] - [ 0.0001912800000000, -0.0004260600000000, -0.0014129400000000 ] - [ 0.0002499800000000, 0.0014906500000000, -0.0003739100000000 ] - [ 0.0003099600000000, 0.0016857700000000, -0.0006092000000000 ] - [ -0.0002660000000000, 0.0008906100000000, -0.0033002600000000 ] - [ -0.0006176100000000, 0.0001208500000000, -0.0004674900000000 ] - [ -0.0002145300000000, 0.0013261400000000, 0.0009395200000000 ] - [ 0.0002885900000000, 0.0010372700000000, 0.0002212000000000 ] - [ -0.0005153400000000, 0.0014316800000000, 0.0006851700000000 ] - [ -0.0000382900000000, 0.0004617000000000, 0.0003040900000000 ] - [ 0.0118572600000000, 0.0040939600000000, -0.0252269000000000 ] - [ -0.0003868700000000, -0.0016253000000000, 0.0003574800000000 ] - [ -0.0075734100000000, -0.0054345500000000, 0.0127180600000000 ] - [ -0.0003018400000000, -0.0013692200000000, -0.0001112200000000 ] - [ -0.0003076400000000, 0.0016387900000000, -0.0003352600000000 ] - [ -0.0007587600000000, 0.0008995700000000, -0.0001776000000000 ] - [ -0.0002980800000000, 0.0013105900000000, 0.0005808400000000 ] - [ -0.0003774900000000, 0.0014363400000000, 0.0001728200000000 ] - [ 0.0002746900000000, -0.0001730900000000, -0.0005793100000000 ] - [ -0.0004151300000000, -0.0000050000000000, 0.0009211900000000 ] - [ -0.0006495200000000, -0.0026054800000000, -0.0026813700000000 ] - [ 0.0003290100000000, -0.0008954600000000, -0.0004418600000000 ] - [ 0.0000000800000000, 0.0018074100000000, 0.0004021800000000 ] - [ -0.0000399200000000, 0.0014393600000000, -0.0000949300000000 ] - [ 0.0008499700000000, 0.0008734100000000, 0.0013168400000000 ] - [ -0.0001341800000000, 0.0009191800000000, 0.0004301500000000 ] - [ -0.0013636200000000, 0.0028687100000000, -0.0064629100000000 ] - [ 0.0014518700000000, 0.0004848700000000, -0.0001491500000000 ] - [ 0.0020690400000000, 0.0014520000000000, 0.0017948600000000 ] - [ -0.0029565500000000, 0.0000824300000000, 0.0012605200000000 ] - [ -0.0040782300000000, 0.0014397300000000, 0.0032798500000000 ] - [ 0.0018397800000000, 0.0000992600000000, 0.0009140400000000 ] - [ -0.0015536400000000, 0.0131037200000000, -0.0011903900000000 ] - [ 0.0002965200000000, -0.0000300200000000, 0.0008677000000000 ] - [ 0.0002559500000000, 0.0079970400000000, 0.0029619000000000 ] - [ -0.0010538700000000, -0.0002373500000000, 0.0004355200000000 ] - [ -0.0013013800000000, -0.0039370700000000, -0.0023896700000000 ] - [ -0.0003914200000000, -0.0008921500000000, -0.0005356600000000 ] - [ -0.0001123200000000, 0.0017509300000000, 0.0000152500000000 ] - [ -0.0002546900000000, 0.0012929300000000, -0.0002083200000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001851800000000, 0.0012527800000000, -0.0004305000000000 ] - [ 0.0001650800000000, 0.0007259600000000, 0.0000281800000000 ] - [ -0.0003913400000000, -0.0006139600000000, 0.0011492900000000 ] - [ 0.0000600800000000, -0.0002007300000000, -0.0000868500000000 ] - [ 0.0002548900000000, -0.0007674700000000, 0.0003532000000000 ] - [ -0.0013419400000000, -0.0001859400000000, 0.0000266100000000 ] - [ -0.0002688000000000, 0.0015831000000000, -0.0002585100000000 ] - [ 0.0000239900000000, 0.0007991600000000, -0.0001642100000000 ] - [ 0.0001335200000000, -0.0013374900000000, 0.0000048200000000 ] - [ -0.0007512700000000, -0.0071065900000000, -0.0001849900000000 ] - [ -0.0000349200000000, 0.0005086900000000, -0.0001726800000000 ] - [ -0.0001029900000000, 0.0010326400000000, -0.0001686200000000 ] - [ -0.0009830300000000, 0.0011446300000000, 0.0010009800000000 ] - [ 0.0005185000000000, -0.0003765300000000, 0.0006504700000000 ] - [ 0.0014361100000000, 0.0019760100000000, -0.0000564100000000 ] - [ -0.0009616000000000, 0.0000668000000000, 0.0000258100000000 ] - [ 0.0013694400000000, 0.0052081600000000, 0.0030821300000000 ] - [ -0.0011118300000000, 0.0016495100000000, 0.0008051600000000 ] - [ -0.0004135000000000, -0.0176137100000000, 0.0036059400000000 ] - [ 0.0015698100000000, -0.0018242600000000, 0.0004870600000000 ] - [ 0.0018107300000000, -0.0081300800000000, -0.0027035900000000 ] - [ -0.0002136000000000, -0.0019979600000000, -0.0008722800000000 ] - [ 0.0003347500000000, 0.0026573700000000, -0.0000638000000000 ] - [ 0.0001403400000000, 0.0023268800000000, -0.0002277200000000 ] - [ -0.0063141400000000, -0.0195668400000000, 0.0046232000000000 ] - [ -0.0015214500000000, -0.0031412400000000, 0.0007659400000000 ] - [ -0.0009619200000000, 0.0044337000000000, 0.0008751400000000 ] - [ 0.0012036200000000, 0.0017962300000000, -0.0004306800000000 ] - [ 0.0006513800000000, 0.0011131200000000, -0.0012769500000000 ] - [ -0.0011801300000000, 0.0007974100000000, -0.0022377600000000 ] - [ -0.0003411700000000, 0.0009778300000000, 0.0000452500000000 ] - [ -0.0002452100000000, 0.0015159600000000, 0.0015378400000000 ] - [ -0.0002918100000000, -0.0016469500000000, -0.0023484900000000 ] - [ 0.0001586600000000, -0.0014342000000000, -0.0006810400000000 ] - [ 0.0002617500000000, 0.0012067300000000, 0.0006179300000000 ] - [ 0.0003129600000000, 0.0009381700000000, 0.0000849400000000 ] - [ 0.0019691100000000, 0.0020023900000000, -0.0002883100000000 ] - [ -0.0067938100000000, 0.0043446400000000, -0.0036363000000000 ] - [ -0.0023523700000000, 0.0000305300000000, 0.0015306800000000 ] - [ 0.0052815100000000, 0.0041533600000000, 0.0029973400000000 ] - [ -0.0002194700000000, 0.0009075700000000, 0.0002640100000000 ] - [ -0.0003126600000000, 0.0008826000000000, -0.0004056700000000 ] - [ -0.0009935200000000, -0.0026853600000000, -0.0040002100000000 ] - [ 0.0012911200000000, -0.0010989700000000, -0.0010057200000000 ] - [ -0.0059052600000000, -0.0409829800000000, 0.0074996800000000 ] - [ 0.0002100400000000, -0.0012636500000000, 0.0009936000000000 ] - [ 0.0000608300000000, 0.0029203600000000, 0.0002735100000000 ] - [ 0.0002123800000000, 0.0017564300000000, 0.0004180500000000 ] - [ 0.0010745900000000, 0.0070960700000000, -0.0027997500000000 ] - [ -0.0014159400000000, 0.0086934200000000, -0.0008707600000000 ] - [ 0.0003016500000000, -0.0022006300000000, 0.0001856100000000 ] - [ 0.0004862100000000, -0.0016704600000000, -0.0000959000000000 ] - [ 0.0005517100000000, 0.0017378800000000, 0.0005515100000000 ] - [ 0.0011184900000000, 0.0012803800000000, 0.0008418600000000 ] - [ 0.0003712400000000, -0.0006162300000000, -0.0004727000000000 ] - [ 0.0005896100000000, -0.0005613700000000, -0.0007601300000000 ] - [ -0.0000529600000000, -0.0014981700000000, 0.0006784100000000 ] - [ 0.0013667800000000, -0.0019914300000000, 0.0020154300000000 ] - [ 0.0007248900000000, 0.0003770800000000, -0.0001969500000000 ] - [ -0.0015620200000000, -0.0015696400000000, -0.0035340000000000 ] - [ 0.0174476400000000, 0.0885990400000000, -0.0386078800000000 ] - [ 0.0003770500000000, 0.0004494500000000, -0.0015132700000000 ] - [ 0.0003190100000000, -0.0033739200000000, -0.0003029300000000 ] - [ 0.0002861500000000, -0.0016218100000000, -0.0003994100000000 ] - [ -0.0005865900000000, -0.0006022600000000, 0.0006684300000000 ] - [ -0.0005074800000000, -0.0005099000000000, 0.0005035600000000 ] - [ -0.0010513400000000, 0.0008221600000000, 0.0017489800000000 ] - [ 0.0005442800000000, 0.0011702500000000, 0.0011656000000000 ] - [ -0.0047668700000000, -0.0011833200000000, 0.0014471300000000 ] - [ 0.0047143000000000, -0.0023491400000000, 0.0041407500000000 ] - [ 0.0005713500000000, -0.0012350700000000, -0.0008358100000000 ] - [ -0.0009399700000000, -0.0021428400000000, -0.0009331400000000 ] - [ -0.0002059900000000, 0.0018870300000000, -0.0003861600000000 ] - [ 0.0005448400000000, 0.0016975400000000, 0.0000261600000000 ] - [ 0.0004874000000000, -0.0002153400000000, -0.0010175700000000 ] - [ 0.0004285400000000, -0.0004120500000000, -0.0007747300000000 ] - [ 0.0001954300000000, 0.0001423300000000, 0.0035610700000000 ] - [ 0.0005531000000000, 0.0009057000000000, 0.0007584000000000 ] - [ 0.0001488100000000, -0.0002944000000000, -0.0006632000000000 ] - [ -0.0003540800000000, -0.0000028100000000, 0.0000649700000000 ] - [ 0.0004420900000000, -0.0024634600000000, -0.0003931500000000 ] - [ -0.0000226500000000, -0.0014911600000000, -0.0000174400000000 ] - [ -0.0120168100000000, -0.0050845900000000, 0.0257301400000000 ] - [ 0.0003350700000000, 0.0005980900000000, -0.0000747500000000 ] - [ 0.0068266200000000, 0.0048028600000000, -0.0131631600000000 ] - [ -0.0004660900000000, 0.0007711400000000, -0.0003125000000000 ] - [ -0.0004698600000000, -0.0022291400000000, -0.0000837500000000 ] - [ -0.0000089600000000, -0.0014926100000000, -0.0002443700000000 ] - [ -0.0004387100000000, -0.0000394000000000, 0.0008087000000000 ] - [ -0.0003573200000000, -0.0001647700000000, 0.0012107200000000 ] - [ -0.0010189600000000, 0.0014576000000000, 0.0019681600000000 ] - [ -0.0003172800000000, 0.0012832900000000, 0.0004601800000000 ] - [ 0.0007006400000000, 0.0036650300000000, 0.0024015600000000 ] - [ -0.0002530700000000, 0.0019331300000000, 0.0001418500000000 ] - [ 0.0000646200000000, -0.0007780800000000, -0.0006811000000000 ] - [ 0.0001070200000000, -0.0004106500000000, -0.0001907800000000 ] - [ -0.0000778000000000, -0.0002857200000000, -0.0008848400000000 ] - [ 0.0009142100000000, -0.0003390400000000, -0.0000107900000000 ] - [ 0.0021388800000000, -0.0023000100000000, 0.0069498300000000 ] - [ -0.0006793900000000, 0.0001164200000000, 0.0005654000000000 ] - [ -0.0027898700000000, -0.0027135900000000, -0.0004034700000000 ] - [ 0.0022062000000000, -0.0013700900000000, 0.0001306100000000 ] - [ 0.0033689700000000, -0.0027258900000000, -0.0019132400000000 ] - [ -0.0025908100000000, -0.0013532200000000, 0.0004825600000000 ] - [ 0.0005445200000000, -0.0134770600000000, 0.0019065900000000 ] - [ -0.0012752700000000, -0.0005625700000000, -0.0001239300000000 ] - [ -0.0012637800000000, -0.0086863600000000, -0.0022415400000000 ] - [ 0.0000763800000000, -0.0003390500000000, 0.0003148800000000 ] - [ 0.0005067300000000, 0.0045107400000000, 0.0019709600000000 ] - [ -0.0003751600000000, 0.0014838800000000, 0.0001192300000000 ] - [ -0.0006611900000000, -0.0011573400000000, -0.0004466400000000 ] - [ -0.0005168400000000, -0.0006997400000000, -0.0002150200000000 ]- atom: 61 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ -0.0001378600000000, 0.0010838700000000, -0.0002201700000000 ] - [ 0.0002589800000000, 0.0003920400000000, -0.0000561700000000 ] - [ 0.0001269900000000, -0.0022740700000000, -0.0021427300000000 ] - [ -0.0000330600000000, 0.0001990000000000, -0.0002879100000000 ] - [ -0.0011893500000000, -0.0004310400000000, -0.0001833800000000 ] - [ 0.0030247600000000, -0.0005259200000000, -0.0022536500000000 ] - [ -0.0002219500000000, 0.0005651400000000, -0.0001679600000000 ] - [ 0.0000233300000000, 0.0008486400000000, -0.0003481500000000 ] - [ 0.0011712700000000, -0.0009777300000000, -0.0002874300000000 ] - [ -0.0045427100000000, -0.0011036700000000, 0.0051115000000000 ] - [ 0.0000744900000000, 0.0001562100000000, -0.0001268000000000 ] - [ -0.0001460800000000, 0.0000622400000000, -0.0000581700000000 ] - [ 0.0004175200000000, -0.0036877300000000, 0.0013791200000000 ] - [ 0.0003779300000000, -0.0002458000000000, 0.0009080700000000 ] - [ 0.0010777400000000, 0.0033365200000000, 0.0011989200000000 ] - [ 0.0000411800000000, -0.0001679100000000, 0.0003109000000000 ] - [ -0.0014445600000000, 0.0014289400000000, 0.0027344200000000 ] - [ 0.0004501100000000, -0.0004900600000000, 0.0011303400000000 ] - [ -0.0107701200000000, -0.0050781700000000, 0.0174938900000000 ] - [ 0.0053186100000000, 0.0028111500000000, 0.0008823200000000 ] - [ -0.0020780800000000, -0.0003362500000000, -0.0137449900000000 ] - [ 0.0004133900000000, -0.0012497400000000, -0.0017943700000000 ] - [ 0.0002147000000000, 0.0010945100000000, -0.0007686300000000 ] - [ 0.0005025900000000, 0.0008974500000000, -0.0005164000000000 ] - [ -0.0105068800000000, -0.0060002500000000, 0.0138742700000000 ] - [ 0.0022713400000000, -0.0047316100000000, 0.0041882800000000 ] - [ 0.0006165600000000, -0.0001419600000000, -0.0001884000000000 ] - [ 0.0005785900000000, 0.0005867300000000, 0.0003524600000000 ] - [ 0.0012723000000000, 0.0005449300000000, -0.0036528700000000 ] - [ -0.0017469100000000, 0.0013756500000000, -0.0013482800000000 ] - [ 0.0000176600000000, 0.0014466900000000, -0.0018722500000000 ] - [ -0.0010365200000000, -0.0001606200000000, -0.0011084800000000 ] - [ 0.0012616700000000, 0.0045461700000000, -0.0092700300000000 ] - [ -0.0009497800000000, -0.0008360900000000, -0.0009889300000000 ] - [ 0.0004794500000000, 0.0000094300000000, -0.0006287900000000 ] - [ -0.0001713900000000, 0.0002227700000000, 0.0000301500000000 ] - [ 0.0034173200000000, 0.0025459500000000, 0.0000052600000000 ] - [ -0.0035010100000000, 0.0025859900000000, 0.0017131300000000 ] - [ 0.0006592600000000, -0.0005301700000000, 0.0003089900000000 ] - [ -0.0026339000000000, -0.0017725100000000, 0.0035384100000000 ] - [ -0.0005036000000000, -0.0004104300000000, -0.0005575000000000 ] - [ 0.0001082800000000, -0.0007674000000000, -0.0020468200000000 ] - [ -0.0026750800000000, 0.0019149500000000, -0.0014397400000000 ] - [ 0.0029824100000000, 0.0003392900000000, -0.0036655200000000 ] - [ -0.1413262400000000, -0.0104267900000000, 0.1460919900000000 ] - [ 0.0050354700000000, -0.0006278000000000, 0.0029057600000000 ] - [ -0.0003065000000000, 0.0008555300000000, 0.0013910400000000 ] - [ 0.0007179800000000, 0.0008305900000000, 0.0006210400000000 ] - [ -0.0091814500000000, 0.0032536200000000, -0.0074038300000000 ] - [ -0.0160548700000000, -0.0004158000000000, -0.0048922700000000 ] - [ 0.0002702500000000, -0.0009794900000000, -0.0004996500000000 ] - [ 0.0005207100000000, -0.0005689200000000, -0.0006223600000000 ] - [ 0.0015707000000000, 0.0021601100000000, 0.0019627700000000 ] - [ 0.0020306100000000, -0.0000937000000000, 0.0026949400000000 ] - [ 0.0007307400000000, -0.0001532700000000, -0.0002247200000000 ] - [ 0.0003754300000000, 0.0001775300000000, -0.0000826400000000 ] - [ -0.0002892500000000, -0.0014362700000000, 0.0008570100000000 ] - [ 0.0008559500000000, -0.0012857000000000, 0.0003625600000000 ] - [ -0.0002676800000000, 0.0004734000000000, 0.0006069400000000 ] - [ 0.0031583600000000, 0.0033355200000000, 0.0011798400000000 ] - [ 0.2130176200000000, 0.0416041300000000, -0.2245206300000000 ] - [ -0.0034248800000000, 0.0001106400000000, -0.0011272400000000 ] - [ 0.0007813800000000, -0.0010072900000000, -0.0011139200000000 ] - [ 0.0000185500000000, -0.0009366900000000, -0.0007017500000000 ] - [ -0.0005292100000000, -0.0000200800000000, 0.0013529000000000 ] - [ -0.0001939800000000, 0.0000436300000000, 0.0006747400000000 ] - [ -0.0022777600000000, -0.0005488800000000, 0.0035982200000000 ] - [ 0.0007951300000000, -0.0001369900000000, 0.0011901800000000 ] - [ -0.0057189400000000, -0.0018221000000000, 0.0020173500000000 ] - [ 0.0050444500000000, -0.0036458500000000, 0.0007292100000000 ] - [ -0.0001559800000000, -0.0007208400000000, -0.0001107700000000 ] - [ 0.0005096100000000, -0.0000266900000000, -0.0006948100000000 ] - [ -0.0035325300000000, 0.0011619400000000, 0.0057749200000000 ] - [ 0.0011879800000000, 0.0012236200000000, -0.0001622700000000 ] - [ 0.0000968600000000, 0.0002947400000000, -0.0001906000000000 ] - [ 0.0006358000000000, 0.0005394300000000, -0.0006565600000000 ] - [ -0.0002975600000000, -0.0021208500000000, 0.0047965600000000 ] - [ 0.0005073900000000, 0.0010028700000000, 0.0003398700000000 ] - [ -0.0004757000000000, 0.0009087700000000, 0.0007853700000000 ] - [ 0.0002274300000000, 0.0003672000000000, 0.0002352900000000 ] - [ 0.0005453300000000, -0.0004395600000000, -0.0004402400000000 ] - [ -0.0003918900000000, -0.0008731500000000, -0.0001703600000000 ] - [ -0.0118173500000000, -0.0219843600000000, 0.0254173900000000 ] - [ -0.0016490600000000, 0.0004684700000000, -0.0006786000000000 ] - [ -0.0129893100000000, 0.0064968600000000, 0.0181214100000000 ] - [ -0.0012117400000000, -0.0000653400000000, -0.0014830500000000 ] - [ -0.0002081100000000, -0.0015153500000000, -0.0004056000000000 ] - [ -0.0004536000000000, -0.0007232300000000, -0.0003392300000000 ] - [ -0.0004398200000000, 0.0005066200000000, 0.0011224800000000 ] - [ -0.0005866000000000, 0.0001675500000000, 0.0016076700000000 ] - [ 0.0007499800000000, -0.0007939400000000, 0.0022537500000000 ] - [ -0.0013634100000000, 0.0008647100000000, 0.0026187400000000 ] - [ 0.0035403900000000, -0.0005459600000000, 0.0012804700000000 ] - [ -0.0027472300000000, 0.0001705800000000, 0.0016393000000000 ] - [ 0.0001742800000000, 0.0002767000000000, -0.0003794200000000 ] - [ -0.0002025200000000, 0.0006110200000000, 0.0000987300000000 ] - [ 0.0009877500000000, 0.0009232400000000, -0.0003189700000000 ] - [ -0.0009190700000000, 0.0019539100000000, 0.0007736800000000 ] - [ 0.0011187900000000, -0.0000091400000000, -0.0008743600000000 ] - [ -0.0012156900000000, -0.0008446200000000, 0.0011447800000000 ] - [ -0.0031345100000000, -0.0044889400000000, -0.0019425900000000 ] - [ 0.0007272900000000, 0.0000519200000000, -0.0012779300000000 ] - [ 0.0002021800000000, -0.0006629600000000, -0.0004781900000000 ] - [ -0.0000328400000000, -0.0021862300000000, -0.0016131400000000 ] - [ 0.0030536300000000, -0.0041251100000000, -0.0025472300000000 ] - [ -0.0025555600000000, -0.0002986500000000, -0.0002711800000000 ] - [ 0.0003900500000000, 0.0009679200000000, -0.0021217400000000 ] - [ -0.0013484500000000, -0.0008125700000000, -0.0003872800000000 ] - [ -0.0038357800000000, -0.0020033400000000, 0.0174241500000000 ] - [ -0.0004460700000000, 0.0006639200000000, -0.0001715200000000 ] - [ -0.0004379400000000, -0.0001142600000000, 0.0000166100000000 ] - [ -0.0004285400000000, -0.0000811600000000, -0.0002189100000000 ]- atom: 61 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ 0.0002950200000000, -0.0006103400000000, 0.0004752300000000 ] - [ -0.0001083000000000, 0.0000866400000000, 0.0003127700000000 ] - [ 0.0000353700000000, 0.0027724400000000, 0.0024010600000000 ] - [ 0.0001846500000000, 0.0002829900000000, 0.0005433800000000 ] - [ 0.0010373500000000, 0.0009142600000000, -0.0000663500000000 ] - [ -0.0031690300000000, 0.0010088200000000, 0.0019985600000000 ] - [ 0.0000682100000000, -0.0000941000000000, -0.0000895900000000 ] - [ -0.0001760500000000, -0.0003692700000000, 0.0000920600000000 ] - [ -0.0013310000000000, 0.0005034700000000, 0.0000234700000000 ] - [ 0.0041860600000000, 0.0006103300000000, -0.0057319800000000 ] - [ -0.0002289700000000, -0.0006411700000000, -0.0001309800000000 ] - [ -0.0000074300000000, -0.0005450800000000, -0.0001993600000000 ] - [ -0.0002641900000000, 0.0031975100000000, -0.0011108500000000 ] - [ -0.0002262900000000, -0.0002303000000000, -0.0006572000000000 ] - [ -0.0009260600000000, -0.0038094100000000, -0.0009319500000000 ] - [ 0.0001210000000000, -0.0003138000000000, -0.0000515900000000 ] - [ 0.0006628400000000, -0.0021556300000000, -0.0021171600000000 ] - [ -0.0012454800000000, -0.0002344200000000, -0.0005057800000000 ] - [ 0.0099629100000000, 0.0043830600000000, -0.0168710100000000 ] - [ -0.0061137700000000, -0.0035458300000000, -0.0002440100000000 ] - [ 0.0028315800000000, 0.0010782900000000, 0.0130947300000000 ] - [ 0.0003947100000000, 0.0019792200000000, 0.0011846200000000 ] - [ 0.0005749500000000, -0.0003856600000000, 0.0001505800000000 ] - [ 0.0002974900000000, -0.0001872300000000, -0.0001038100000000 ] - [ 0.0120535700000000, 0.0060057700000000, -0.0148992200000000 ] - [ -0.0014981500000000, 0.0040402300000000, -0.0048248000000000 ] - [ 0.0001868200000000, -0.0005977500000000, -0.0004446600000000 ] - [ 0.0002121200000000, -0.0013125800000000, -0.0009715600000000 ] - [ -0.0020833200000000, 0.0001563800000000, 0.0042776200000000 ] - [ 0.0009618200000000, -0.0006609400000000, 0.0019590200000000 ] - [ -0.0008197600000000, -0.0007198800000000, 0.0024830800000000 ] - [ 0.0002457000000000, 0.0008764600000000, 0.0017200400000000 ] - [ -0.0008383800000000, -0.0049147900000000, 0.0098344900000000 ] - [ 0.0013436300000000, 0.0005030100000000, 0.0015200200000000 ] - [ -0.0000710900000000, -0.0003485700000000, 0.0011601200000000 ] - [ 0.0005743400000000, -0.0005641100000000, 0.0005061600000000 ] - [ -0.0038526700000000, -0.0022211300000000, -0.0005441200000000 ] - [ 0.0030911000000000, -0.0022318400000000, -0.0022524700000000 ] - [ -0.0010526500000000, 0.0008705600000000, -0.0008639700000000 ] - [ 0.0021938900000000, 0.0020828500000000, -0.0040963300000000 ] - [ 0.0000934300000000, 0.0000689200000000, 0.0000248200000000 ] - [ -0.0005086800000000, 0.0004205500000000, 0.0015119900000000 ] - [ 0.0022614600000000, -0.0022308800000000, 0.0009347500000000 ] - [ -0.0033703700000000, -0.0006716500000000, 0.0031301300000000 ] - [ 0.1317342500000000, 0.0101953600000000, -0.1380921100000000 ] - [ -0.0046126800000000, 0.0009805600000000, -0.0023459600000000 ] - [ 0.0007090400000000, -0.0005240700000000, -0.0008464300000000 ] - [ -0.0003101900000000, -0.0005018100000000, -0.0000846600000000 ] - [ 0.0101423100000000, -0.0038609500000000, 0.0067349600000000 ] - [ 0.0170875600000000, -0.0001709400000000, 0.0040550000000000 ] - [ 0.0007205200000000, 0.0004027300000000, -0.0002442000000000 ] - [ 0.0004748300000000, -0.0000131900000000, -0.0001225400000000 ] - [ -0.0005621500000000, -0.0015751100000000, -0.0027015200000000 ] - [ -0.0010605900000000, 0.0006860700000000, -0.0034513000000000 ] - [ 0.0002665400000000, 0.0007418200000000, -0.0005173700000000 ] - [ 0.0006161300000000, 0.0004104200000000, -0.0006566900000000 ] - [ 0.0010682100000000, 0.0008492600000000, -0.0004334600000000 ] - [ -0.0000834200000000, 0.0006877800000000, 0.0000663700000000 ] - [ 0.0010422700000000, -0.0010750600000000, -0.0001749000000000 ] - [ -0.0023888100000000, -0.0039232100000000, -0.0007298500000000 ] - [ -0.2024305200000000, -0.0427994800000000, 0.2161011900000000 ] - [ 0.0041642800000000, -0.0013888800000000, -0.0002570100000000 ] - [ -0.0000422100000000, -0.0002579300000000, -0.0002776700000000 ] - [ 0.0007172300000000, -0.0003313200000000, -0.0006854400000000 ] - [ -0.0004671900000000, 0.0006148500000000, -0.0006165600000000 ] - [ -0.0007985800000000, 0.0005437600000000, 0.0000661500000000 ] - [ 0.0012793000000000, 0.0011243200000000, -0.0028508100000000 ] - [ -0.0017974600000000, 0.0007167900000000, -0.0004565800000000 ] - [ 0.0058211900000000, 0.0007921000000000, -0.0023153100000000 ] - [ -0.0049864100000000, 0.0025995800000000, -0.0009899800000000 ] - [ 0.0002178100000000, -0.0003040700000000, -0.0001662000000000 ] - [ -0.0004383000000000, -0.0009951900000000, 0.0004149600000000 ] - [ 0.0042808200000000, 0.0001198300000000, -0.0071737500000000 ] - [ -0.0004516800000000, 0.0000470900000000, -0.0012270300000000 ] - [ 0.0006392800000000, 0.0009797200000000, -0.0011956500000000 ] - [ 0.0001003500000000, 0.0007383300000000, -0.0007305900000000 ] - [ 0.0002265100000000, 0.0031698900000000, -0.0045307200000000 ] - [ -0.0005676800000000, 0.0000272800000000, -0.0000513500000000 ] - [ 0.0004077200000000, 0.0001168400000000, -0.0004944700000000 ] - [ -0.0002916600000000, 0.0006650200000000, 0.0000509400000000 ] - [ -0.0006111500000000, -0.0005860400000000, 0.0007209700000000 ] - [ 0.0003268000000000, -0.0001491800000000, 0.0004558400000000 ] - [ 0.0115429000000000, 0.0205228000000000, -0.0247816400000000 ] - [ 0.0015788600000000, -0.0015056700000000, 0.0009580700000000 ] - [ 0.0120163900000000, -0.0069545200000000, -0.0182866400000000 ] - [ 0.0004372400000000, -0.0005350000000000, 0.0010562400000000 ] - [ -0.0005628200000000, 0.0009218600000000, -0.0000218100000000 ] - [ -0.0003222400000000, 0.0001370400000000, -0.0000866800000000 ] - [ -0.0002907800000000, 0.0007718900000000, 0.0002618100000000 ] - [ -0.0001538600000000, 0.0011106600000000, -0.0002211600000000 ] - [ -0.0014696400000000, 0.0020582400000000, -0.0008719500000000 ] - [ 0.0006169300000000, 0.0004031300000000, -0.0012303700000000 ] - [ -0.0034622200000000, 0.0015619100000000, -0.0015941500000000 ] - [ 0.0028038700000000, 0.0008549500000000, -0.0019353100000000 ] - [ -0.0001079900000000, 0.0007560700000000, 0.0000920400000000 ] - [ 0.0002669100000000, 0.0004255000000000, -0.0003853200000000 ] - [ -0.0002150100000000, -0.0003318700000000, 0.0007423100000000 ] - [ 0.0016845800000000, -0.0013507900000000, -0.0003547700000000 ] - [ -0.0003526000000000, 0.0006243700000000, 0.0012285000000000 ] - [ 0.0019767800000000, 0.0014307800000000, -0.0007254000000000 ] - [ 0.0024211000000000, 0.0032535900000000, 0.0033675400000000 ] - [ -0.0014628700000000, -0.0013286200000000, 0.0026606000000000 ] - [ -0.0009649900000000, -0.0005969600000000, 0.0018904900000000 ] - [ -0.0006958800000000, 0.0009177200000000, 0.0029935200000000 ] - [ -0.0040742900000000, 0.0035059100000000, 0.0033126900000000 ] - [ 0.0015741500000000, -0.0002889800000000, 0.0010162300000000 ] - [ -0.0013777600000000, -0.0015015400000000, 0.0028839100000000 ] - [ 0.0003532100000000, 0.0002287700000000, 0.0011335500000000 ] - [ 0.0031161300000000, 0.0025970300000000, -0.0180876700000000 ] - [ -0.0003204300000000, -0.0000756900000000, -0.0002484500000000 ] - [ -0.0003345200000000, 0.0007114500000000, -0.0004371900000000 ] - [ -0.0003418100000000, 0.0006775600000000, -0.0002052300000000 ]- atom: 69 displacement: [ 0.0099999964524683, 0.0000000000000000, 0.0000084232191470 ] forces: - [ -0.0004260400000000, 0.0020955100000000, -0.0001822700000000 ] - [ -0.0001843400000000, -0.0012872800000000, 0.0011226200000000 ] - [ -0.0002041400000000, -0.0010046300000000, -0.0002248900000000 ] - [ 0.0003946100000000, 0.0015706700000000, 0.0005505900000000 ] - [ 0.0000116500000000, 0.0001601700000000, 0.0007322500000000 ] - [ -0.0004248400000000, 0.0003919200000000, -0.0008530800000000 ] - [ 0.0000229400000000, 0.0002371100000000, -0.0000533400000000 ] - [ -0.0001708300000000, 0.0001404500000000, -0.0001888000000000 ] - [ 0.0076876400000000, -0.0034605400000000, 0.0006348300000000 ] - [ -0.0018517400000000, -0.0004891400000000, -0.0001601300000000 ] - [ -0.0002049900000000, -0.0011063700000000, -0.0002975200000000 ] - [ -0.0003159600000000, -0.0000562800000000, -0.0001328900000000 ] - [ -0.0005859900000000, -0.0000875000000000, 0.0001567700000000 ] - [ 0.0019156100000000, -0.0004507500000000, 0.0004040400000000 ] - [ -0.0001053000000000, -0.0003971000000000, 0.0000882100000000 ] - [ 0.0002547200000000, -0.0002826600000000, 0.0001812700000000 ] - [ -0.0015037800000000, 0.0028916900000000, 0.0026096300000000 ] - [ -0.0033891100000000, -0.0040837500000000, -0.0030861300000000 ] - [ 0.0000114600000000, -0.0028140600000000, 0.0019423400000000 ] - [ -0.0016668200000000, 0.0010452300000000, -0.0011398100000000 ] - [ 0.0027395500000000, 0.0006021700000000, 0.0004626000000000 ] - [ -0.0012228500000000, 0.0002681100000000, -0.0007468000000000 ] - [ 0.0005790700000000, 0.0005526500000000, 0.0001988900000000 ] - [ 0.0001629600000000, 0.0003479800000000, -0.0007724500000000 ] - [ 0.0080834800000000, -0.0045873700000000, 0.0012029400000000 ] - [ -0.0140405400000000, 0.0026453000000000, -0.0048068700000000 ] - [ 0.0009402400000000, -0.0004700000000000, -0.0005510600000000 ] - [ -0.0002019100000000, -0.0009084000000000, -0.0002411300000000 ] - [ 0.0141768900000000, 0.0009503400000000, 0.0022743700000000 ] - [ -0.0057308300000000, 0.0000332400000000, 0.0007369900000000 ] - [ 0.0003535000000000, 0.0001314400000000, 0.0005861500000000 ] - [ -0.0011562300000000, 0.0002297900000000, 0.0002149300000000 ] - [ -0.0027896700000000, -0.0039167200000000, -0.0075359300000000 ] - [ -0.0031048000000000, 0.0007772400000000, 0.0088091000000000 ] - [ 0.0001762400000000, -0.0001868900000000, -0.0001397700000000 ] - [ 0.0002170500000000, -0.0004376200000000, 0.0009087700000000 ] - [ 0.0461714900000000, 0.0229293900000000, 0.0113995800000000 ] - [ -0.0059488200000000, 0.0002471300000000, -0.0007891100000000 ] - [ 0.0007831900000000, 0.0002627500000000, -0.0007378500000000 ] - [ -0.0011206400000000, -0.0003143100000000, -0.0002429100000000 ] - [ 0.0001144400000000, -0.0002339800000000, 0.0009830100000000 ] - [ -0.0003342900000000, 0.0004338000000000, -0.0019472100000000 ] - [ -0.0000071300000000, -0.0000252300000000, 0.0006485300000000 ] - [ -0.0004031200000000, -0.0005556500000000, -0.0009253100000000 ] - [ -0.0042545100000000, 0.0001491300000000, 0.0020237400000000 ] - [ 0.0076398500000000, 0.0013533600000000, -0.0010028400000000 ] - [ -0.0011077500000000, 0.0004551100000000, 0.0000326200000000 ] - [ 0.0018183100000000, -0.0001180900000000, 0.0000624200000000 ] - [ -0.0032902100000000, 0.0036878500000000, -0.0054178500000000 ] - [ 0.0033558900000000, -0.0011135900000000, 0.0007402200000000 ] - [ -0.0004628100000000, -0.0010059500000000, -0.0002451000000000 ] - [ 0.0016532200000000, 0.0003245600000000, -0.0004755200000000 ] - [ -0.0015732700000000, -0.0001357100000000, -0.0055268400000000 ] - [ 0.0036608200000000, 0.0008849200000000, 0.0020966600000000 ] - [ 0.0003093700000000, 0.0003233400000000, -0.0006670000000000 ] - [ 0.0006536400000000, 0.0003767800000000, -0.0001755200000000 ] - [ -0.0091509400000000, 0.0088593300000000, -0.0006307300000000 ] - [ 0.0021888700000000, -0.0005924100000000, 0.0005734800000000 ] - [ -0.0008600500000000, -0.0010219300000000, 0.0000615700000000 ] - [ 0.0013122000000000, 0.0002383900000000, 0.0003373400000000 ] - [ 0.0056353700000000, 0.0041443200000000, -0.0046462100000000 ] - [ 0.0006870300000000, -0.0053490200000000, 0.0049371900000000 ] - [ 0.0008671800000000, -0.0011711900000000, -0.0006789800000000 ] - [ -0.0000821900000000, 0.0003296200000000, -0.0003756800000000 ] - [ -0.0008345400000000, -0.0000768600000000, 0.0008677900000000 ] - [ -0.0004379300000000, 0.0006298000000000, -0.0002727300000000 ] - [ -0.0007033300000000, 0.0007010200000000, 0.0006719800000000 ] - [ -0.0003004900000000, 0.0000549400000000, -0.0001091100000000 ] - [ -0.0840533400000000, -0.0236676600000000, -0.0134379800000000 ] - [ 0.0036295500000000, -0.0003453300000000, -0.0000474700000000 ] - [ -0.0003620000000000, -0.0003472000000000, -0.0000213200000000 ] - [ 0.0004350200000000, -0.0002957400000000, -0.0001517000000000 ] - [ -0.0012324600000000, 0.0013213600000000, 0.0024185300000000 ] - [ 0.0022803700000000, 0.0003460600000000, -0.0028891500000000 ] - [ 0.0002480200000000, 0.0006656800000000, -0.0005946500000000 ] - [ 0.0005159900000000, 0.0007082300000000, -0.0008833800000000 ] - [ 0.0123972000000000, -0.0033393600000000, 0.0096496500000000 ] - [ 0.0066723700000000, 0.0020768300000000, -0.0036344300000000 ] - [ -0.0001846000000000, 0.0007720400000000, 0.0002815000000000 ] - [ 0.0001275200000000, 0.0004244700000000, -0.0000280100000000 ] - [ 0.0007658500000000, -0.0009155800000000, -0.0001844500000000 ] - [ -0.0013190400000000, -0.0000502700000000, 0.0006657700000000 ] - [ 0.0007629300000000, -0.0000006700000000, -0.0009662000000000 ] - [ -0.0013170800000000, -0.0008112400000000, 0.0006964600000000 ] - [ 0.0002297600000000, -0.0003410000000000, -0.0006170100000000 ] - [ -0.0016382100000000, -0.0005850400000000, -0.0001062600000000 ] - [ -0.0001401800000000, -0.0003304600000000, -0.0002131700000000 ] - [ -0.0006590200000000, -0.0000902900000000, -0.0000778300000000 ] - [ -0.0014260500000000, 0.0003997500000000, -0.0000377100000000 ] - [ 0.0003959000000000, 0.0000569900000000, 0.0016075600000000 ] - [ -0.0006654700000000, 0.0004546200000000, 0.0000836100000000 ] - [ -0.0000405700000000, 0.0009557500000000, 0.0011201800000000 ] - [ -0.0001679700000000, 0.0003946300000000, -0.0011620900000000 ] - [ 0.0003616600000000, 0.0006793400000000, 0.0005115600000000 ] - [ -0.0001035300000000, 0.0003154200000000, -0.0007091400000000 ] - [ 0.0000775200000000, 0.0006745000000000, 0.0009397900000000 ] - [ 0.0003158200000000, 0.0002896700000000, -0.0013698700000000 ] - [ 0.0009379800000000, -0.0000392700000000, 0.0015380800000000 ] - [ 0.0001554700000000, 0.0004438000000000, -0.0003843700000000 ] - [ 0.0005764100000000, 0.0003356000000000, 0.0007312900000000 ] - [ -0.0037320000000000, -0.0125670500000000, -0.0135487900000000 ] - [ 0.0032918700000000, -0.0002713300000000, 0.0005389500000000 ] - [ -0.0010334400000000, -0.0001610500000000, 0.0010307400000000 ] - [ 0.0002524400000000, -0.0006315700000000, 0.0005726300000000 ] - [ 0.0042792800000000, -0.0043831500000000, -0.0007023300000000 ] - [ 0.0085889500000000, 0.0140731800000000, 0.0161034400000000 ] - [ -0.0001771400000000, 0.0002441300000000, 0.0006033100000000 ] - [ -0.0007629000000000, -0.0005012400000000, 0.0003809400000000 ] - [ 0.0032790000000000, 0.0032357200000000, 0.0032208800000000 ] - [ 0.0047386900000000, -0.0037238100000000, -0.0036095200000000 ] - [ -0.0005433300000000, -0.0000259900000000, -0.0001015000000000 ] - [ -0.0001830000000000, 0.0008410000000000, -0.0004906300000000 ]- atom: 69 displacement: [ -0.0099999964524683, 0.0000000000000000, -0.0000084232191470 ] forces: - [ 0.0005730100000000, -0.0016279300000000, 0.0004410500000000 ] - [ 0.0003662700000000, 0.0017576700000000, -0.0008752400000000 ] - [ 0.0003575900000000, 0.0014953400000000, 0.0004843400000000 ] - [ -0.0002374200000000, -0.0010852600000000, -0.0002953800000000 ] - [ -0.0001638600000000, 0.0003148700000000, -0.0009907100000000 ] - [ 0.0002706400000000, 0.0000848400000000, 0.0005948100000000 ] - [ -0.0001771500000000, 0.0002447400000000, -0.0002043100000000 ] - [ 0.0000167300000000, 0.0003407400000000, -0.0000695900000000 ] - [ -0.0078411100000000, 0.0028219300000000, -0.0008788000000000 ] - [ 0.0017075800000000, 0.0000142500000000, -0.0000936200000000 ] - [ 0.0000570400000000, 0.0006553000000000, 0.0000511800000000 ] - [ 0.0001607000000000, -0.0004279100000000, -0.0001249200000000 ] - [ 0.0007411600000000, -0.0003953700000000, 0.0000947900000000 ] - [ -0.0017521600000000, -0.0000308900000000, -0.0001332000000000 ] - [ 0.0002603600000000, -0.0000779900000000, 0.0001694400000000 ] - [ -0.0001008600000000, -0.0001930900000000, 0.0000769800000000 ] - [ 0.0006633600000000, -0.0036057300000000, -0.0019874300000000 ] - [ 0.0026092300000000, 0.0033585300000000, 0.0037101800000000 ] - [ -0.0008253600000000, 0.0021155800000000, -0.0013341400000000 ] - [ 0.0008772200000000, -0.0017555300000000, 0.0017587400000000 ] - [ -0.0019522400000000, 0.0001079000000000, -0.0010961600000000 ] - [ 0.0020221900000000, 0.0004529900000000, 0.0001366600000000 ] - [ 0.0002129200000000, 0.0001804100000000, -0.0008319500000000 ] - [ 0.0006360400000000, 0.0003692500000000, 0.0001600900000000 ] - [ -0.0085170300000000, 0.0037358800000000, -0.0012801100000000 ] - [ 0.0147600600000000, -0.0033604100000000, 0.0041369200000000 ] - [ -0.0001553000000000, -0.0002348200000000, -0.0000676700000000 ] - [ 0.0010065800000000, 0.0002015300000000, -0.0003729500000000 ] - [ -0.0150200500000000, -0.0002667100000000, -0.0017372500000000 ] - [ 0.0049466400000000, 0.0006710500000000, -0.0000997900000000 ] - [ -0.0011518600000000, 0.0005973700000000, 0.0000286300000000 ] - [ 0.0003653200000000, 0.0005001100000000, 0.0004065800000000 ] - [ 0.0031797100000000, 0.0035926500000000, 0.0081263500000000 ] - [ 0.0035307000000000, -0.0011100100000000, -0.0082172100000000 ] - [ 0.0002246500000000, -0.0001445400000000, 0.0006760200000000 ] - [ 0.0001948900000000, 0.0001122700000000, -0.0003786800000000 ] - [ -0.0469196100000000, -0.0227402400000000, -0.0119250300000000 ] - [ 0.0055663700000000, 0.0000788500000000, 0.0002534400000000 ] - [ -0.0011887800000000, 0.0000812500000000, 0.0002092600000000 ] - [ 0.0007168100000000, 0.0006642400000000, -0.0002947300000000 ] - [ -0.0004990600000000, -0.0001027300000000, -0.0015230100000000 ] - [ -0.0000972800000000, -0.0007830400000000, 0.0014080000000000 ] - [ -0.0003948100000000, -0.0003098300000000, -0.0011847100000000 ] - [ -0.0000051700000000, 0.0002224800000000, 0.0003901300000000 ] - [ 0.0046888100000000, 0.0001871900000000, -0.0015195700000000 ] - [ -0.0072270200000000, -0.0010322800000000, 0.0015505100000000 ] - [ 0.0015114700000000, -0.0001170500000000, 0.0005008000000000 ] - [ -0.0014072900000000, 0.0004626400000000, 0.0004859700000000 ] - [ 0.0043336700000000, -0.0042749800000000, 0.0046754800000000 ] - [ -0.0023747300000000, 0.0005230200000000, -0.0014763800000000 ] - [ 0.0014583800000000, 0.0004096200000000, -0.0005031000000000 ] - [ -0.0006602200000000, -0.0009086900000000, -0.0002657600000000 ] - [ 0.0025313200000000, 0.0007358400000000, 0.0047855500000000 ] - [ -0.0026772500000000, -0.0003063900000000, -0.0028576800000000 ] - [ 0.0006828600000000, 0.0002563100000000, -0.0000741500000000 ] - [ 0.0003416600000000, 0.0002067200000000, -0.0005664400000000 ] - [ 0.0098219700000000, -0.0096445700000000, 0.0010592700000000 ] - [ -0.0014216700000000, 0.0000074600000000, -0.0001524300000000 ] - [ 0.0016318200000000, 0.0004271000000000, 0.0003621800000000 ] - [ -0.0005431500000000, -0.0008423000000000, 0.0000854100000000 ] - [ -0.0049615800000000, -0.0054966900000000, 0.0033112000000000 ] - [ 0.0000439700000000, 0.0040524800000000, -0.0062949000000000 ] - [ -0.0001242900000000, -0.0001026500000000, -0.0007045500000000 ] - [ 0.0008107900000000, -0.0016075100000000, -0.0010184400000000 ] - [ -0.0001211300000000, 0.0006400400000000, -0.0001041400000000 ] - [ -0.0005657400000000, -0.0000376900000000, 0.0010073800000000 ] - [ -0.0002863900000000, -0.0001180300000000, 0.0000709300000000 ] - [ -0.0006955900000000, 0.0005276600000000, 0.0008490200000000 ] - [ 0.0858475100000000, 0.0231756100000000, 0.0126406500000000 ] - [ -0.0035703500000000, -0.0006789200000000, -0.0002385000000000 ] - [ 0.0004291300000000, -0.0006896900000000, -0.0002649000000000 ] - [ -0.0003722400000000, -0.0007366900000000, -0.0001335600000000 ] - [ 0.0019967400000000, -0.0000332000000000, -0.0038150500000000 ] - [ -0.0015503300000000, 0.0009275000000000, 0.0014914300000000 ] - [ 0.0004931400000000, 0.0006020000000000, -0.0007948000000000 ] - [ 0.0002175700000000, 0.0005611300000000, -0.0005017300000000 ] - [ -0.0126380800000000, 0.0044668500000000, -0.0095164800000000 ] - [ -0.0066735700000000, -0.0010115600000000, 0.0038756600000000 ] - [ 0.0001218500000000, 0.0002491900000000, 0.0000021500000000 ] - [ -0.0001967100000000, 0.0005965300000000, 0.0003128900000000 ] - [ -0.0008260500000000, -0.0001120400000000, 0.0004737500000000 ] - [ 0.0012483000000000, -0.0009766300000000, -0.0003857800000000 ] - [ -0.0008302600000000, -0.0010364000000000, 0.0012677200000000 ] - [ 0.0012503800000000, -0.0002211600000000, -0.0004097600000000 ] - [ -0.0010046800000000, -0.0002487500000000, 0.0002043100000000 ] - [ 0.0008627800000000, -0.0000034100000000, -0.0003219300000000 ] - [ -0.0006309700000000, -0.0002676700000000, -0.0002063600000000 ] - [ -0.0001135900000000, -0.0005062100000000, -0.0003510400000000 ] - [ 0.0006719400000000, 0.0008666500000000, 0.0014436400000000 ] - [ -0.0011262900000000, 0.0012286000000000, -0.0002318800000000 ] - [ -0.0000729500000000, 0.0008162800000000, 0.0013060800000000 ] - [ -0.0006981200000000, 0.0003127800000000, 0.0002659400000000 ] - [ 0.0002352700000000, 0.0006358900000000, 0.0008811400000000 ] - [ -0.0002961900000000, 0.0003459400000000, -0.0007955100000000 ] - [ 0.0001651300000000, 0.0007094400000000, 0.0004259100000000 ] - [ -0.0000068300000000, 0.0003569200000000, -0.0012222800000000 ] - [ 0.0004552800000000, 0.0003059100000000, 0.0017893600000000 ] - [ -0.0001629900000000, 0.0006388400000000, -0.0011124100000000 ] - [ 0.0006176900000000, 0.0001474700000000, 0.0008097300000000 ] - [ 0.0001958600000000, 0.0002524100000000, -0.0003070300000000 ] - [ 0.0031376500000000, 0.0112633600000000, 0.0149061300000000 ] - [ -0.0040401300000000, -0.0009931900000000, 0.0008564800000000 ] - [ 0.0003005100000000, -0.0011178200000000, 0.0003529900000000 ] - [ -0.0009920600000000, -0.0006472500000000, 0.0008133000000000 ] - [ -0.0052928400000000, 0.0038566700000000, 0.0014649800000000 ] - [ -0.0095497100000000, -0.0145153300000000, -0.0151974000000000 ] - [ -0.0008136900000000, -0.0008387500000000, 0.0001380600000000 ] - [ -0.0002307700000000, -0.0000898300000000, 0.0003586500000000 ] - [ -0.0040830900000000, -0.0026706800000000, -0.0036865100000000 ] - [ -0.0054640500000000, 0.0042575100000000, 0.0031426600000000 ] - [ -0.0002217600000000, 0.0006171200000000, -0.0003225800000000 ] - [ -0.0006037500000000, -0.0002626600000000, 0.0000687200000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009835600000000, 0.0004040700000000, 0.0002412700000000 ] - [ -0.0035443800000000, 0.0004357500000000, 0.0019918100000000 ] - [ -0.0003099100000000, -0.0007020600000000, -0.0001361000000000 ] - [ 0.0007701200000000, -0.0010539400000000, -0.0004412400000000 ] - [ -0.0000605000000000, 0.0011844700000000, -0.0002282700000000 ] - [ -0.0001854100000000, 0.0008586800000000, -0.0002593800000000 ] - [ -0.0000282700000000, -0.0004428600000000, -0.0001610700000000 ] - [ -0.0000513100000000, -0.0003388100000000, -0.0001279500000000 ] - [ -0.0041025200000000, 0.0132093300000000, -0.0011926200000000 ] - [ -0.0006512900000000, -0.0001923800000000, 0.0000085500000000 ] - [ -0.0007809700000000, -0.0045581700000000, -0.0013548400000000 ] - [ 0.0000227000000000, -0.0003600700000000, -0.0000650300000000 ] - [ -0.0000528900000000, 0.0003661900000000, 0.0002418200000000 ] - [ -0.0005913600000000, 0.0009989800000000, -0.0016274600000000 ] - [ 0.0000902000000000, -0.0007816300000000, 0.0001301900000000 ] - [ 0.0001304400000000, -0.0010871100000000, 0.0002719900000000 ] - [ 0.0041573800000000, -0.0021641100000000, -0.0012087800000000 ] - [ -0.0031145800000000, -0.0016419300000000, -0.0015554600000000 ] - [ -0.0023412100000000, -0.0033965900000000, 0.0012991300000000 ] - [ 0.0012933000000000, -0.0025749400000000, 0.0011732700000000 ] - [ -0.0001015000000000, 0.0003788300000000, -0.0020681000000000 ] - [ 0.0006176200000000, 0.0008263100000000, 0.0003349600000000 ] - [ 0.0007534300000000, -0.0017753000000000, 0.0009729100000000 ] - [ 0.0002720400000000, -0.0005573100000000, -0.0011313500000000 ] - [ -0.0044102300000000, 0.0162141300000000, 0.0037994200000000 ] - [ 0.0033367600000000, 0.0074513200000000, 0.0018079600000000 ] - [ 0.0008536300000000, -0.0036301700000000, -0.0003193600000000 ] - [ -0.0003224000000000, -0.0033962600000000, -0.0006427500000000 ] - [ 0.0020472200000000, 0.0210187800000000, 0.0014654600000000 ] - [ -0.0006782200000000, 0.0023360000000000, 0.0002450700000000 ] - [ -0.0008257200000000, -0.0033255000000000, -0.0008740800000000 ] - [ -0.0005261600000000, -0.0014637800000000, 0.0002653300000000 ] - [ -0.0021540500000000, 0.0051699900000000, -0.0024297300000000 ] - [ 0.0035541200000000, 0.0054704500000000, -0.0024850500000000 ] - [ 0.0003562700000000, -0.0018418800000000, 0.0003937100000000 ] - [ -0.0001428700000000, -0.0026691600000000, 0.0011646100000000 ] - [ 0.0266223100000000, 0.1629797100000000, 0.0681919800000000 ] - [ -0.0009501600000000, 0.0013417600000000, 0.0000215100000000 ] - [ -0.0001890500000000, -0.0043505800000000, 0.0012026600000000 ] - [ -0.0004638500000000, -0.0010661900000000, -0.0003907400000000 ] - [ -0.0018555700000000, -0.0000765900000000, 0.0002973300000000 ] - [ 0.0013721100000000, 0.0004836900000000, 0.0002394200000000 ] - [ 0.0002091200000000, -0.0010205900000000, -0.0002353900000000 ] - [ -0.0004904000000000, -0.0007318300000000, -0.0003760200000000 ] - [ -0.0006109700000000, 0.0006522900000000, 0.0012850800000000 ] - [ 0.0023808100000000, 0.0008651200000000, 0.0073352000000000 ] - [ 0.0001966500000000, -0.0005188600000000, 0.0002073800000000 ] - [ 0.0000924300000000, -0.0018211700000000, -0.0012623400000000 ] - [ 0.0036414800000000, 0.0036367700000000, -0.0093458900000000 ] - [ 0.0002221600000000, -0.0007077500000000, -0.0003731600000000 ] - [ -0.0000099400000000, 0.0015427700000000, 0.0002534200000000 ] - [ 0.0009681300000000, 0.0003699000000000, -0.0006489000000000 ] - [ 0.0000998000000000, -0.0032746500000000, 0.0029923900000000 ] - [ 0.0006989500000000, -0.0012364100000000, -0.0002868300000000 ] - [ 0.0003012300000000, 0.0017958100000000, -0.0004161100000000 ] - [ 0.0004113100000000, 0.0011229800000000, -0.0002088800000000 ] - [ 0.0089379700000000, 0.0390123900000000, -0.0031947900000000 ] - [ 0.0004208700000000, -0.0008862100000000, 0.0002899300000000 ] - [ 0.0003697200000000, 0.0054791100000000, 0.0005238100000000 ] - [ 0.0006232100000000, 0.0006548000000000, 0.0002336900000000 ] - [ 0.0018258800000000, 0.0000511400000000, -0.0014993300000000 ] - [ -0.0043348600000000, 0.0011887800000000, -0.0061556800000000 ] - [ 0.0000071900000000, 0.0000817200000000, -0.0010775100000000 ] - [ 0.0011133000000000, 0.0009920400000000, 0.0001664400000000 ] - [ -0.0026002600000000, 0.0016117400000000, -0.0012136600000000 ] - [ 0.0003540100000000, -0.0000316000000000, 0.0006804000000000 ] - [ -0.0002142500000000, 0.0008687800000000, 0.0006187600000000 ] - [ -0.0007964900000000, 0.0008385900000000, 0.0001902900000000 ] - [ -0.0248823800000000, -0.2571907800000000, -0.0842282700000000 ] - [ 0.0002005600000000, -0.0018302000000000, -0.0002209600000000 ] - [ 0.0002017600000000, 0.0028213900000000, -0.0000853600000000 ] - [ 0.0002533200000000, 0.0004512400000000, -0.0000775100000000 ] - [ 0.0002172900000000, -0.0024925200000000, 0.0003911300000000 ] - [ -0.0001719800000000, -0.0007753200000000, -0.0005546900000000 ] - [ 0.0002694900000000, 0.0019275300000000, -0.0004772900000000 ] - [ 0.0005795900000000, 0.0015604900000000, -0.0007054700000000 ] - [ -0.0039002100000000, -0.0049117000000000, -0.0007884300000000 ] - [ 0.0015013800000000, -0.0030065300000000, -0.0006631600000000 ] - [ 0.0002264300000000, 0.0018413400000000, 0.0002125200000000 ] - [ -0.0001168300000000, 0.0022812700000000, 0.0001975900000000 ] - [ -0.0005494400000000, -0.0003760000000000, -0.0000533400000000 ] - [ 0.0002620600000000, 0.0003427000000000, 0.0012113900000000 ] - [ 0.0003697800000000, -0.0003694400000000, -0.0001143500000000 ] - [ -0.0004937400000000, 0.0003467800000000, -0.0013958900000000 ] - [ -0.0001599300000000, -0.0011219100000000, -0.0003486800000000 ] - [ -0.0005558000000000, -0.0023148100000000, -0.0014545700000000 ] - [ -0.0005003100000000, 0.0005115100000000, -0.0003250200000000 ] - [ -0.0004520800000000, 0.0008925200000000, 0.0002892900000000 ] - [ 0.0011207200000000, 0.0010047800000000, -0.0015444600000000 ] - [ -0.0009355500000000, 0.0002410200000000, 0.0009791900000000 ] - [ -0.0004685400000000, 0.0014483200000000, 0.0010775500000000 ] - [ -0.0001576300000000, 0.0011576900000000, 0.0006233800000000 ] - [ 0.0001534000000000, 0.0007509300000000, -0.0007630900000000 ] - [ -0.0001339200000000, 0.0005304200000000, -0.0004778000000000 ] - [ 0.0002298600000000, 0.0010833400000000, -0.0001385600000000 ] - [ -0.0001253000000000, 0.0008635200000000, 0.0001665300000000 ] - [ 0.0003315000000000, -0.0005749700000000, 0.0013583400000000 ] - [ 0.0004651800000000, -0.0005984600000000, 0.0004318500000000 ] - [ 0.0001976900000000, 0.0012774800000000, -0.0000751500000000 ] - [ 0.0002664000000000, 0.0011087700000000, -0.0000384200000000 ] - [ -0.0098569000000000, 0.0039184000000000, 0.0198085900000000 ] - [ 0.0007566600000000, -0.0017494500000000, 0.0001083000000000 ] - [ -0.0001945700000000, 0.0013095700000000, 0.0006946000000000 ] - [ -0.0004962400000000, 0.0003402500000000, 0.0010323100000000 ] - [ -0.0001656000000000, -0.0037598100000000, -0.0007305600000000 ] - [ 0.0077063600000000, -0.0014364400000000, 0.0076050700000000 ] - [ -0.0002628400000000, 0.0008884900000000, 0.0008519400000000 ] - [ -0.0011270200000000, 0.0015044200000000, 0.0001761000000000 ] - [ 0.0036796200000000, -0.0007283900000000, 0.0016354300000000 ] - [ -0.0063735400000000, 0.0000927700000000, 0.0019845500000000 ] - [ -0.0010270000000000, 0.0015489500000000, -0.0003894100000000 ] - [ 0.0015024000000000, 0.0029740400000000, -0.0007284900000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008274200000000, 0.0000879400000000, 0.0000161600000000 ] - [ 0.0036717500000000, 0.0000553800000000, -0.0017273200000000 ] - [ 0.0004665700000000, 0.0011817500000000, 0.0003917800000000 ] - [ -0.0006260400000000, 0.0015343700000000, 0.0007016000000000 ] - [ -0.0000912600000000, -0.0007077800000000, -0.0000309100000000 ] - [ 0.0000313700000000, -0.0003821800000000, 0.0000027800000000 ] - [ -0.0001251600000000, 0.0009221100000000, -0.0000936500000000 ] - [ -0.0001007700000000, 0.0008188800000000, -0.0001268700000000 ] - [ 0.0045105400000000, -0.0149027300000000, 0.0010509000000000 ] - [ 0.0004988400000000, -0.0002915600000000, -0.0002664800000000 ] - [ 0.0006265800000000, 0.0040686000000000, 0.0010899400000000 ] - [ -0.0001764100000000, -0.0001177500000000, -0.0001921600000000 ] - [ 0.0002054200000000, -0.0008449200000000, 0.0000156500000000 ] - [ 0.0007461500000000, -0.0014802700000000, 0.0018926200000000 ] - [ 0.0000632100000000, 0.0003020700000000, 0.0001260400000000 ] - [ 0.0000219400000000, 0.0006086900000000, -0.0000185000000000 ] - [ -0.0049594900000000, 0.0014621800000000, 0.0018355200000000 ] - [ 0.0023244100000000, 0.0009423200000000, 0.0021796200000000 ] - [ 0.0015624900000000, 0.0026736700000000, -0.0006821800000000 ] - [ -0.0020946500000000, 0.0018508600000000, -0.0005576300000000 ] - [ 0.0008925400000000, 0.0003253200000000, 0.0014621500000000 ] - [ 0.0001763900000000, -0.0001177700000000, -0.0009584300000000 ] - [ 0.0000447200000000, 0.0025005200000000, -0.0015788200000000 ] - [ 0.0005195700000000, 0.0012844700000000, 0.0005143500000000 ] - [ 0.0052315700000000, -0.0170382400000000, -0.0044163700000000 ] - [ -0.0025100400000000, -0.0081962600000000, -0.0024155000000000 ] - [ -0.0000472600000000, 0.0029141000000000, -0.0003064300000000 ] - [ 0.0011072400000000, 0.0026781600000000, 0.0000163600000000 ] - [ -0.0028637800000000, -0.0201336400000000, -0.0011449000000000 ] - [ -0.0001202700000000, -0.0016156500000000, 0.0003673300000000 ] - [ 0.0000365800000000, 0.0040503900000000, 0.0015098400000000 ] - [ -0.0002705600000000, 0.0021789700000000, 0.0003555300000000 ] - [ 0.0025694700000000, -0.0055645800000000, 0.0029560500000000 ] - [ -0.0031288300000000, -0.0058323900000000, 0.0030104700000000 ] - [ 0.0000543900000000, 0.0015053300000000, 0.0001467600000000 ] - [ 0.0005436200000000, 0.0023258600000000, -0.0006181600000000 ] - [ -0.0247624600000000, -0.1549988200000000, -0.0630734700000000 ] - [ 0.0005377300000000, -0.0010008300000000, -0.0005590800000000 ] - [ -0.0002186600000000, 0.0047022600000000, -0.0017601500000000 ] - [ 0.0000579200000000, 0.0014011800000000, -0.0001464500000000 ] - [ 0.0014448000000000, -0.0002581300000000, -0.0008307900000000 ] - [ -0.0017779900000000, -0.0008209600000000, -0.0007794400000000 ] - [ -0.0006180600000000, 0.0006782600000000, -0.0002981800000000 ] - [ 0.0000880400000000, 0.0003912600000000, -0.0001577700000000 ] - [ 0.0010066300000000, -0.0003159700000000, -0.0007390600000000 ] - [ -0.0019863200000000, -0.0005364600000000, -0.0068117400000000 ] - [ 0.0002091600000000, 0.0008615700000000, 0.0003288200000000 ] - [ 0.0003146100000000, 0.0021673600000000, 0.0017879600000000 ] - [ -0.0026852100000000, -0.0042337000000000, 0.0086715000000000 ] - [ 0.0007763300000000, 0.0001262500000000, -0.0003709600000000 ] - [ 0.0009993700000000, -0.0021377300000000, -0.0009861500000000 ] - [ 0.0000267100000000, -0.0009622700000000, -0.0000890000000000 ] - [ 0.0008955900000000, 0.0038857200000000, -0.0037106900000000 ] - [ 0.0003003600000000, 0.0018342300000000, -0.0004478400000000 ] - [ 0.0006934900000000, -0.0012104700000000, -0.0003317900000000 ] - [ 0.0005806300000000, -0.0005398300000000, -0.0005355500000000 ] - [ -0.0079697600000000, -0.0387230100000000, 0.0035189200000000 ] - [ 0.0003546200000000, 0.0002836700000000, 0.0001334600000000 ] - [ 0.0004056600000000, -0.0061056800000000, -0.0001028900000000 ] - [ 0.0001490200000000, -0.0012457100000000, 0.0001912400000000 ] - [ -0.0010646100000000, -0.0012930400000000, 0.0000891300000000 ] - [ 0.0050959200000000, -0.0024566700000000, 0.0047870000000000 ] - [ 0.0007291000000000, -0.0013599500000000, -0.0003065800000000 ] - [ -0.0003732700000000, -0.0022695900000000, -0.0015407000000000 ] - [ 0.0016112500000000, -0.0010401200000000, 0.0019623300000000 ] - [ -0.0013453600000000, 0.0006130600000000, 0.0000618800000000 ] - [ -0.0007821600000000, -0.0002802300000000, 0.0001164900000000 ] - [ -0.0001968100000000, -0.0002499200000000, 0.0005494400000000 ] - [ 0.0218679100000000, 0.2490272500000000, 0.0782907000000000 ] - [ -0.0001327600000000, 0.0008021400000000, -0.0000641600000000 ] - [ -0.0001404600000000, -0.0038516300000000, -0.0001959000000000 ] - [ -0.0001869800000000, -0.0014793900000000, -0.0002069100000000 ] - [ 0.0005078300000000, 0.0037777800000000, -0.0017837500000000 ] - [ 0.0009062200000000, 0.0020530600000000, -0.0008304900000000 ] - [ 0.0004648400000000, -0.0006580900000000, -0.0009150900000000 ] - [ 0.0001617700000000, -0.0002892300000000, -0.0006856700000000 ] - [ 0.0039031500000000, 0.0059249700000000, 0.0011126500000000 ] - [ -0.0015873900000000, 0.0040293200000000, 0.0009586900000000 ] - [ -0.0002960900000000, -0.0008153900000000, 0.0000705300000000 ] - [ 0.0000551700000000, -0.0012489900000000, 0.0000857100000000 ] - [ 0.0004853000000000, -0.0006599200000000, 0.0003360300000000 ] - [ -0.0003265800000000, -0.0013805800000000, -0.0009290600000000 ] - [ -0.0004342800000000, -0.0006535800000000, 0.0003941700000000 ] - [ 0.0004296100000000, -0.0013769900000000, 0.0016841700000000 ] - [ -0.0006112000000000, 0.0005310400000000, -0.0000793000000000 ] - [ -0.0002152100000000, 0.0017261200000000, 0.0010339200000000 ] - [ -0.0002723700000000, -0.0011090600000000, -0.0000989400000000 ] - [ -0.0003191200000000, -0.0014891100000000, -0.0007110600000000 ] - [ -0.0018623800000000, 0.0002568400000000, 0.0029249600000000 ] - [ 0.0002023100000000, 0.0010259500000000, 0.0004120200000000 ] - [ -0.0002646200000000, -0.0001724500000000, 0.0003033700000000 ] - [ -0.0005811700000000, 0.0001170900000000, 0.0007634400000000 ] - [ -0.0000892800000000, 0.0002839500000000, 0.0004808500000000 ] - [ 0.0001990800000000, 0.0005004600000000, 0.0001936800000000 ] - [ -0.0001642400000000, -0.0000580600000000, -0.0001496600000000 ] - [ 0.0001927400000000, 0.0001626300000000, -0.0004530000000000 ] - [ 0.0004413600000000, 0.0011652900000000, -0.0009376700000000 ] - [ 0.0003065000000000, 0.0011917300000000, -0.0000105200000000 ] - [ 0.0005748800000000, -0.0006817400000000, 0.0004975800000000 ] - [ 0.0005053200000000, -0.0005169900000000, 0.0004620100000000 ] - [ 0.0091013300000000, -0.0052593500000000, -0.0182907200000000 ] - [ -0.0014950600000000, 0.0004750300000000, 0.0012782100000000 ] - [ -0.0005471800000000, -0.0025847600000000, 0.0007006500000000 ] - [ -0.0002388400000000, -0.0016118500000000, 0.0003550100000000 ] - [ -0.0008245400000000, 0.0031718400000000, 0.0014688400000000 ] - [ -0.0087090700000000, 0.0007662400000000, -0.0068553900000000 ] - [ -0.0007338500000000, -0.0014734000000000, -0.0001097400000000 ] - [ 0.0001410700000000, -0.0020919300000000, 0.0005736500000000 ] - [ -0.0044856200000000, 0.0013353100000000, -0.0020568100000000 ] - [ 0.0056222600000000, 0.0005161500000000, -0.0024087700000000 ] - [ 0.0002488200000000, -0.0009580700000000, -0.0000370400000000 ] - [ -0.0022588500000000, -0.0023715200000000, 0.0003017600000000 ]- atom: 69 displacement: [ -0.0040079912685681, 0.0000000000000000, 0.0091616595653343 ] forces: - [ -0.0003225100000000, 0.0003654300000000, 0.0008594100000000 ] - [ 0.0009400200000000, 0.0015263900000000, 0.0003213000000000 ] - [ 0.0000009200000000, 0.0004110600000000, 0.0003798800000000 ] - [ 0.0000649500000000, -0.0008552500000000, 0.0001295600000000 ] - [ 0.0008336000000000, 0.0004153000000000, -0.0021076400000000 ] - [ -0.0005258300000000, 0.0001452100000000, -0.0010353100000000 ] - [ 0.0000119500000000, 0.0002476400000000, -0.0004060200000000 ] - [ -0.0001221200000000, 0.0003665600000000, -0.0003169800000000 ] - [ -0.0026200700000000, 0.0006232500000000, 0.0045613700000000 ] - [ 0.0005749500000000, -0.0001366900000000, 0.0005630300000000 ] - [ 0.0000842000000000, 0.0005836700000000, 0.0006501000000000 ] - [ 0.0000081100000000, -0.0002708000000000, 0.0001942600000000 ] - [ 0.0003948000000000, -0.0001437300000000, -0.0007048000000000 ] - [ -0.0012478400000000, -0.0002109900000000, -0.0028059900000000 ] - [ 0.0001442500000000, -0.0001575800000000, -0.0000140300000000 ] - [ 0.0000803100000000, -0.0000476000000000, -0.0000190100000000 ] - [ 0.0050758100000000, -0.0059225400000000, -0.0043216900000000 ] - [ -0.0018267400000000, -0.0017806400000000, -0.0013569700000000 ] - [ 0.0010133500000000, 0.0025414300000000, -0.0015943000000000 ] - [ -0.0013015500000000, 0.0005214500000000, 0.0000046200000000 ] - [ -0.0008747500000000, -0.0038228000000000, -0.0050786100000000 ] - [ 0.0007096800000000, -0.0000668000000000, -0.0026130100000000 ] - [ 0.0009620100000000, 0.0025615500000000, -0.0026275600000000 ] - [ 0.0001131300000000, 0.0006755500000000, -0.0015019100000000 ] - [ 0.0002333000000000, 0.0050866300000000, 0.0132487700000000 ] - [ 0.0014886700000000, 0.0006086900000000, 0.0064401600000000 ] - [ 0.0003726000000000, -0.0006770400000000, 0.0010320200000000 ] - [ 0.0005432600000000, -0.0003214200000000, 0.0005274000000000 ] - [ -0.0076028900000000, 0.0028314200000000, 0.0090579600000000 ] - [ 0.0017499100000000, 0.0011989800000000, 0.0002849400000000 ] - [ -0.0007207000000000, -0.0000784100000000, 0.0006817100000000 ] - [ -0.0000314100000000, 0.0002506200000000, 0.0004640200000000 ] - [ -0.0040180000000000, -0.0016414700000000, 0.0034491000000000 ] - [ 0.0097514200000000, -0.0017115700000000, -0.0025270900000000 ] - [ -0.0002736500000000, 0.0001944400000000, 0.0007576800000000 ] - [ 0.0006579300000000, 0.0002113000000000, 0.0001100200000000 ] - [ -0.0061545000000000, 0.0503096600000000, 0.0711955500000000 ] - [ 0.0029343700000000, 0.0001023600000000, 0.0028177100000000 ] - [ -0.0007468300000000, 0.0001875800000000, 0.0013670400000000 ] - [ 0.0003343300000000, 0.0002390000000000, 0.0003348300000000 ] - [ 0.0020373600000000, -0.0003537300000000, -0.0047434700000000 ] - [ -0.0035140600000000, -0.0005097600000000, -0.0029611700000000 ] - [ 0.0004434400000000, -0.0007088100000000, -0.0017879800000000 ] - [ -0.0009530400000000, -0.0004375600000000, -0.0009906300000000 ] - [ 0.0027139400000000, -0.0001896500000000, -0.0024830000000000 ] - [ -0.0045641900000000, 0.0025266800000000, -0.0045240900000000 ] - [ 0.0009001700000000, -0.0003698400000000, -0.0004670100000000 ] - [ -0.0009900800000000, -0.0013140100000000, -0.0000560900000000 ] - [ -0.0010178300000000, -0.0080073300000000, 0.0069063800000000 ] - [ -0.0001099200000000, -0.0000394300000000, -0.0004055000000000 ] - [ 0.0011242000000000, 0.0017345200000000, -0.0007034500000000 ] - [ 0.0004095500000000, 0.0000247100000000, -0.0004370700000000 ] - [ -0.0045475500000000, 0.0036750900000000, 0.0092500200000000 ] - [ 0.0009385300000000, 0.0008673200000000, -0.0005864200000000 ] - [ 0.0002822900000000, 0.0000174400000000, -0.0003745900000000 ] - [ 0.0006571000000000, 0.0002384900000000, -0.0003857600000000 ] - [ 0.0026664100000000, -0.0130950400000000, -0.0090301900000000 ] - [ -0.0002976700000000, -0.0003138400000000, -0.0012879100000000 ] - [ 0.0008102800000000, 0.0005863100000000, -0.0009188900000000 ] - [ 0.0000139600000000, -0.0003039300000000, -0.0002543900000000 ] - [ -0.0037701900000000, -0.0040465400000000, 0.0022005500000000 ] - [ 0.0041340100000000, -0.0026737000000000, -0.0004007000000000 ] - [ -0.0003925800000000, 0.0002130800000000, -0.0009182500000000 ] - [ 0.0007140300000000, -0.0003068300000000, -0.0013079300000000 ] - [ 0.0048368600000000, -0.0046426100000000, 0.0046592100000000 ] - [ -0.0011176000000000, -0.0001202900000000, 0.0015518100000000 ] - [ 0.0002484000000000, 0.0010090100000000, 0.0005715900000000 ] - [ -0.0008360200000000, 0.0005852300000000, 0.0009231200000000 ] - [ 0.0224537900000000, -0.0666166600000000, -0.1246072600000000 ] - [ -0.0013250000000000, -0.0006545200000000, -0.0017407700000000 ] - [ 0.0003054700000000, -0.0005341500000000, -0.0008656000000000 ] - [ -0.0001387000000000, -0.0005438600000000, -0.0005067100000000 ] - [ 0.0044331800000000, 0.0026894600000000, 0.0009926100000000 ] - [ -0.0023930500000000, 0.0010201700000000, 0.0011000600000000 ] - [ 0.0006718000000000, 0.0001294300000000, -0.0008566500000000 ] - [ 0.0001370600000000, 0.0005630800000000, -0.0004470900000000 ] - [ 0.0037637000000000, 0.0012076900000000, -0.0050971000000000 ] - [ -0.0061250000000000, -0.0008371500000000, 0.0002398600000000 ] - [ 0.0001571800000000, 0.0004743400000000, -0.0003306400000000 ] - [ -0.0002548100000000, 0.0005995000000000, -0.0000446400000000 ] - [ -0.0013821000000000, -0.0001196100000000, 0.0016612900000000 ] - [ 0.0009931100000000, 0.0007095800000000, 0.0014407900000000 ] - [ -0.0006570800000000, -0.0005458900000000, 0.0019777400000000 ] - [ 0.0009663000000000, -0.0013767800000000, 0.0014303300000000 ] - [ -0.0006308800000000, -0.0001208500000000, 0.0017881200000000 ] - [ 0.0005142700000000, -0.0009212700000000, 0.0023246800000000 ] - [ -0.0004083600000000, -0.0002669600000000, 0.0005756100000000 ] - [ -0.0001952600000000, -0.0000210100000000, 0.0003697200000000 ] - [ -0.0040221000000000, -0.0024036300000000, 0.0038696600000000 ] - [ 0.0003991000000000, 0.0003092400000000, 0.0009911300000000 ] - [ -0.0007449200000000, 0.0014400300000000, 0.0013637300000000 ] - [ -0.0002115800000000, 0.0005790400000000, 0.0007413600000000 ] - [ -0.0008207500000000, 0.0011298300000000, 0.0019942700000000 ] - [ 0.0004972800000000, 0.0007547700000000, 0.0006101400000000 ] - [ -0.0004336500000000, 0.0005915800000000, 0.0021262700000000 ] - [ 0.0010012300000000, 0.0001693400000000, 0.0013707800000000 ] - [ -0.0005001100000000, 0.0003453400000000, 0.0041783000000000 ] - [ 0.0011354200000000, 0.0003329500000000, 0.0017658500000000 ] - [ 0.0003590700000000, 0.0003088500000000, 0.0012390200000000 ] - [ 0.0005998800000000, 0.0002351500000000, 0.0007668500000000 ] - [ -0.0135946900000000, 0.0277293400000000, 0.0253385100000000 ] - [ -0.0008465900000000, -0.0009792000000000, 0.0003772500000000 ] - [ 0.0000610900000000, -0.0013236300000000, 0.0000441600000000 ] - [ -0.0004283800000000, -0.0007872200000000, 0.0005118000000000 ] - [ -0.0049731500000000, 0.0021258900000000, -0.0000328400000000 ] - [ 0.0080427500000000, 0.0047115400000000, -0.0006563300000000 ] - [ -0.0009308800000000, -0.0006690500000000, -0.0000971000000000 ] - [ -0.0004416100000000, -0.0004524300000000, -0.0001304700000000 ] - [ -0.0003770800000000, -0.0002175700000000, -0.0046053700000000 ] - [ -0.0051554700000000, 0.0031267600000000, -0.0011381700000000 ] - [ -0.0001646400000000, 0.0000430400000000, -0.0008949400000000 ] - [ -0.0008441000000000, -0.0003393100000000, -0.0005779300000000 ]- atom: 69 displacement: [ 0.0040079912685681, 0.0000000000000000, -0.0091616595653343 ] forces: - [ 0.0004736600000000, 0.0001182600000000, -0.0006068000000000 ] - [ -0.0007709400000000, -0.0010533300000000, -0.0000867000000000 ] - [ 0.0001527400000000, 0.0000703300000000, -0.0001245700000000 ] - [ 0.0000891100000000, 0.0013347500000000, 0.0001228300000000 ] - [ -0.0009961200000000, 0.0000645300000000, 0.0018554500000000 ] - [ 0.0003773800000000, 0.0003331000000000, 0.0007832500000000 ] - [ -0.0001675100000000, 0.0002303200000000, 0.0001485200000000 ] - [ -0.0000291300000000, 0.0001109900000000, 0.0000614600000000 ] - [ 0.0024413000000000, -0.0010944300000000, -0.0048249800000000 ] - [ -0.0007239700000000, -0.0003416400000000, -0.0008157300000000 ] - [ -0.0002346700000000, -0.0010383800000000, -0.0008959600000000 ] - [ -0.0001599900000000, -0.0002094500000000, -0.0004488400000000 ] - [ -0.0002361400000000, -0.0003352500000000, 0.0009657200000000 ] - [ 0.0013873300000000, -0.0002665100000000, 0.0030652000000000 ] - [ 0.0000109100000000, -0.0003195800000000, 0.0002715000000000 ] - [ 0.0000712600000000, -0.0004305900000000, 0.0002766300000000 ] - [ -0.0058595600000000, 0.0051880300000000, 0.0049369300000000 ] - [ 0.0010622500000000, 0.0010929600000000, 0.0020101200000000 ] - [ -0.0018112900000000, -0.0032481900000000, 0.0022162400000000 ] - [ 0.0005187800000000, -0.0012497400000000, 0.0006249800000000 ] - [ 0.0016841500000000, 0.0045710500000000, 0.0044753900000000 ] - [ 0.0000818700000000, 0.0007862100000000, 0.0019988800000000 ] - [ -0.0001721500000000, -0.0018613600000000, 0.0020048700000000 ] - [ 0.0006823200000000, 0.0000398900000000, 0.0008860000000000 ] - [ -0.0002310500000000, -0.0058685500000000, -0.0135796200000000 ] - [ -0.0005977600000000, -0.0013502000000000, -0.0070692600000000 ] - [ 0.0004155700000000, -0.0000394900000000, -0.0016448500000000 ] - [ 0.0002589900000000, -0.0003887900000000, -0.0011444200000000 ] - [ 0.0066756300000000, -0.0016808700000000, -0.0093386800000000 ] - [ -0.0025510200000000, -0.0004819600000000, 0.0003296700000000 ] - [ -0.0000762300000000, 0.0007997600000000, -0.0000741600000000 ] - [ -0.0007614300000000, 0.0004703000000000, 0.0001530800000000 ] - [ 0.0044438300000000, 0.0012749900000000, -0.0029433600000000 ] - [ -0.0094206500000000, 0.0013974000000000, 0.0030333500000000 ] - [ 0.0006810700000000, -0.0005310000000000, -0.0002269400000000 ] - [ -0.0002527200000000, -0.0005419200000000, 0.0004132900000000 ] - [ 0.0063825900000000, -0.0484131100000000, -0.0714201200000000 ] - [ -0.0033180000000000, 0.0002309900000000, -0.0033501600000000 ] - [ 0.0003354500000000, 0.0001466700000000, -0.0018945100000000 ] - [ -0.0007346600000000, 0.0001011400000000, -0.0008697000000000 ] - [ -0.0024548000000000, 0.0000086100000000, 0.0042071200000000 ] - [ 0.0031354800000000, 0.0001772200000000, 0.0024419700000000 ] - [ -0.0008544500000000, 0.0003787600000000, 0.0012480500000000 ] - [ 0.0005525600000000, 0.0001026300000000, 0.0004581700000000 ] - [ -0.0022879200000000, 0.0005306400000000, 0.0030227300000000 ] - [ 0.0049240200000000, -0.0021882400000000, 0.0050817000000000 ] - [ -0.0004826300000000, 0.0007029400000000, 0.0010117800000000 ] - [ 0.0013803500000000, 0.0016533000000000, 0.0006003100000000 ] - [ 0.0020032500000000, 0.0073412400000000, -0.0075999100000000 ] - [ 0.0010879200000000, -0.0005430700000000, -0.0003431700000000 ] - [ -0.0001201900000000, -0.0023111600000000, -0.0000442900000000 ] - [ 0.0005744000000000, -0.0006147800000000, -0.0003058100000000 ] - [ 0.0056136600000000, -0.0031372100000000, -0.0101402800000000 ] - [ 0.0000573800000000, -0.0002749200000000, -0.0001478700000000 ] - [ 0.0007145500000000, 0.0005693700000000, -0.0003601300000000 ] - [ 0.0003371800000000, 0.0003473900000000, -0.0003545000000000 ] - [ -0.0019424800000000, 0.0123072800000000, 0.0095368100000000 ] - [ 0.0010692700000000, -0.0002807700000000, 0.0017109000000000 ] - [ -0.0000339900000000, -0.0011684700000000, 0.0013490000000000 ] - [ 0.0007573700000000, -0.0002902200000000, 0.0006783100000000 ] - [ 0.0044882200000000, 0.0027471700000000, -0.0035685300000000 ] - [ -0.0034000100000000, 0.0014255000000000, -0.0010277600000000 ] - [ 0.0011260700000000, -0.0014796200000000, -0.0004733600000000 ] - [ 0.0000233100000000, -0.0009748800000000, -0.0000860600000000 ] - [ -0.0058880000000000, 0.0052876400000000, -0.0039577600000000 ] - [ 0.0001306800000000, 0.0007084600000000, -0.0008074000000000 ] - [ -0.0012470300000000, -0.0004301300000000, 0.0001714300000000 ] - [ -0.0001565000000000, -0.0000007300000000, -0.0001805600000000 ] - [ -0.0219413400000000, 0.0634628700000000, 0.1244128300000000 ] - [ 0.0013830100000000, -0.0003767700000000, 0.0014571700000000 ] - [ -0.0002358700000000, -0.0004981300000000, 0.0005795600000000 ] - [ 0.0002009500000000, -0.0004861000000000, 0.0002216100000000 ] - [ -0.0037293200000000, -0.0014264600000000, -0.0023901100000000 ] - [ 0.0031423000000000, 0.0002518500000000, -0.0024820200000000 ] - [ 0.0000641600000000, 0.0011475900000000, -0.0005279300000000 ] - [ 0.0005983000000000, 0.0007096700000000, -0.0009352200000000 ] - [ -0.0037700900000000, -0.0001783400000000, 0.0054296900000000 ] - [ 0.0061044500000000, 0.0018869600000000, 0.0000618200000000 ] - [ -0.0002223800000000, 0.0005533800000000, 0.0006166900000000 ] - [ 0.0001871100000000, 0.0004279100000000, 0.0003331900000000 ] - [ 0.0013056400000000, -0.0009077000000000, -0.0013783700000000 ] - [ -0.0010473000000000, -0.0017421400000000, -0.0011639600000000 ] - [ 0.0005871400000000, -0.0004876600000000, -0.0016934200000000 ] - [ -0.0010239600000000, 0.0003484600000000, -0.0011524600000000 ] - [ -0.0001476200000000, -0.0004728700000000, -0.0022197900000000 ] - [ -0.0012778700000000, 0.0003266400000000, -0.0027560900000000 ] - [ -0.0003674000000000, -0.0003254400000000, -0.0010016800000000 ] - [ -0.0005742200000000, -0.0005730100000000, -0.0007974500000000 ] - [ 0.0033055500000000, 0.0036974100000000, -0.0024811600000000 ] - [ -0.0011391400000000, 0.0009629900000000, 0.0003975800000000 ] - [ 0.0000103900000000, -0.0001741900000000, 0.0000281900000000 ] - [ -0.0005269600000000, 0.0006932600000000, 0.0006464500000000 ] - [ 0.0008930300000000, -0.0001071300000000, -0.0022827100000000 ] - [ -0.0004352400000000, 0.0002725100000000, -0.0008993100000000 ] - [ 0.0005022700000000, 0.0004435800000000, -0.0024110300000000 ] - [ -0.0009432400000000, 0.0008643300000000, -0.0016701000000000 ] - [ 0.0012773400000000, 0.0002493700000000, -0.0037514100000000 ] - [ -0.0003716600000000, 0.0002615100000000, -0.0013571700000000 ] - [ 0.0004164500000000, 0.0002825000000000, -0.0008148300000000 ] - [ 0.0001701500000000, 0.0003567200000000, -0.0003465700000000 ] - [ 0.0126651500000000, -0.0285274600000000, -0.0235928800000000 ] - [ 0.0000895000000000, -0.0002937100000000, 0.0010113000000000 ] - [ -0.0007912500000000, 0.0000481400000000, 0.0013383900000000 ] - [ -0.0003125400000000, -0.0004862800000000, 0.0008743100000000 ] - [ 0.0039631400000000, -0.0026999400000000, 0.0007753900000000 ] - [ -0.0090820900000000, -0.0053634600000000, 0.0012710000000000 ] - [ -0.0000657100000000, 0.0000798100000000, 0.0008351700000000 ] - [ -0.0005510500000000, -0.0001326500000000, 0.0008712800000000 ] - [ -0.0003954900000000, 0.0008072900000000, 0.0041722300000000 ] - [ 0.0044001200000000, -0.0025535000000000, 0.0007451500000000 ] - [ -0.0006045900000000, 0.0005473600000000, 0.0004713600000000 ] - [ 0.0000613200000000, 0.0009195100000000, 0.0001604100000000 ]