# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1723e0f4-e7dc-4f5d-a11c-8cac722270ea/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 Nd4Si4N7ClO3 / P2_12_12_1 (19) / materials id 677703](https://mdr.nims.go.jp/datasets/3b4fd6b5-b7a1-4d81-879c-54cd60abd326) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.277979309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.337732040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.475694810000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.817436420000000, 0.688087610000000, 0.043970750000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.107481240000000, 0.108243210000000, 0.102711470000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.193173030000000, 0.449155370000000, 0.178392070000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.455618830000000, 0.184000850000000, 0.190777160000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.544381170000000, 0.684000850000000, 0.309222840000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.806826970000000, 0.949155370000000, 0.321607930000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.892518760000000, 0.608243210000000, 0.397288530000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.182563580000000, 0.188087610000000, 0.456029250000000 ] mass: 144.242000 - symbol: Nd # 9 coordinates: [ 0.682563580000000, 0.311912390000000, 0.543970750000000 ] mass: 144.242000 - symbol: Nd # 10 coordinates: [ 0.392518760000000, 0.891756790000000, 0.602711470000000 ] mass: 144.242000 - symbol: Nd # 11 coordinates: [ 0.306826970000000, 0.550844630000000, 0.678392070000000 ] mass: 144.242000 - symbol: Nd # 12 coordinates: [ 0.044381170000000, 0.815999150000000, 0.690777160000000 ] mass: 144.242000 - symbol: Nd # 13 coordinates: [ 0.955618830000000, 0.315999150000000, 0.809222840000000 ] mass: 144.242000 - symbol: Nd # 14 coordinates: [ 0.693173030000000, 0.050844630000000, 0.821607930000000 ] mass: 144.242000 - symbol: Nd # 15 coordinates: [ 0.607481240000000, 0.391756790000000, 0.897288530000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.317436420000000, 0.811912390000000, 0.956029250000000 ] mass: 144.242000 - symbol: Si # 17 coordinates: [ 0.572431720000000, 0.929038010000000, 0.070834650000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.747608840000000, 0.198628440000000, 0.075243090000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.080048300000000, 0.742095590000000, 0.195930710000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.303511560000000, 0.919268940000000, 0.244621520000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.696488440000000, 0.419268940000000, 0.255378480000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.919951700000000, 0.242095590000000, 0.304069290000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.252391160000000, 0.698628440000000, 0.424756910000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.427568280000000, 0.429038010000000, 0.429165350000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.927568280000000, 0.070961990000000, 0.570834650000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.752391160000000, 0.801371560000000, 0.575243090000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.419951700000000, 0.257904410000000, 0.695930710000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.196488440000000, 0.080731060000000, 0.744621520000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.803511560000000, 0.580731060000000, 0.755378480000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.580048300000000, 0.757904410000000, 0.804069290000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.247608840000000, 0.301371560000000, 0.924756910000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.072431720000000, 0.570961990000000, 0.929165350000000 ] mass: 28.085500 - symbol: N # 33 coordinates: [ 0.633232080000000, 0.079490720000000, 0.052708720000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.287931390000000, 0.257974220000000, 0.076783840000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.050148760000000, 0.632134030000000, 0.078446540000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.649602600000000, 0.326388960000000, 0.129652510000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.421514580000000, 0.946066290000000, 0.134330340000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.173537880000000, 0.871035720000000, 0.149510840000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.870914690000000, 0.150024650000000, 0.175924890000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.129085310000000, 0.650024650000000, 0.324075110000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.826462120000000, 0.371035720000000, 0.350489160000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.578485420000000, 0.446066290000000, 0.365669660000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.350397400000000, 0.826388960000000, 0.370347490000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.949851240000000, 0.132134030000000, 0.421553460000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.712068610000000, 0.757974220000000, 0.423216160000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.366767920000000, 0.579490720000000, 0.447291280000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.866767920000000, 0.920509280000000, 0.552708720000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.212068610000000, 0.742025780000000, 0.576783840000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.449851240000000, 0.367865970000000, 0.578446540000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.850397400000000, 0.673611040000000, 0.629652510000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.078485420000000, 0.053933710000000, 0.634330340000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.326462120000000, 0.128964280000000, 0.649510840000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.629085310000000, 0.849975350000000, 0.675924890000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.370914690000000, 0.349975350000000, 0.824075110000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.673537880000000, 0.628964280000000, 0.850489160000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.921514580000000, 0.553933710000000, 0.865669660000000 ] mass: 14.006700 - symbol: N # 57 coordinates: [ 0.149602600000000, 0.173611040000000, 0.870347490000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.550148760000000, 0.867865970000000, 0.921553460000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.787931390000000, 0.242025780000000, 0.923216160000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.133232080000000, 0.420509280000000, 0.947291280000000 ] mass: 14.006700 - symbol: Cl # 61 coordinates: [ 0.424047640000000, 0.578667910000000, 0.071209200000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.575952360000000, 0.078667910000000, 0.428790800000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.075952360000000, 0.421332090000000, 0.571209200000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.924047640000000, 0.921332090000000, 0.928790800000000 ] mass: 35.453000 - symbol: O # 65 coordinates: [ 0.666827930000000, 0.834183300000000, 0.158886080000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.740657550000000, 0.569158130000000, 0.210861390000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.928060150000000, 0.785649220000000, 0.236473900000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.071939850000000, 0.285649220000000, 0.263526100000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.259342450000000, 0.069158130000000, 0.289138610000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.333172070000000, 0.334183300000000, 0.341113920000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.833172070000000, 0.165816700000000, 0.658886080000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.759342450000000, 0.430841870000000, 0.710861390000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.571939850000000, 0.214350780000000, 0.736473900000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.428060150000000, 0.714350780000000, 0.763526100000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.240657550000000, 0.930841870000000, 0.789138610000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.166827930000000, 0.665816700000000, 0.841113920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.097295389476708, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096733016113271, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095459061965552 ] # c*unit_cell: lattice: - [ 10.277979309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.337732040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.475694810000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.817436420000000, 0.688087610000000, 0.043970750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.107481240000000, 0.108243210000000, 0.102711470000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.193173030000000, 0.449155370000000, 0.178392070000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.455618830000000, 0.184000850000000, 0.190777160000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.544381170000000, 0.684000850000000, 0.309222840000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.806826970000000, 0.949155370000000, 0.321607930000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.892518760000000, 0.608243210000000, 0.397288530000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.182563580000000, 0.188087610000000, 0.456029250000000 ] mass: 144.242000 reduced_to: 8 - symbol: Nd # 9 coordinates: [ 0.682563580000000, 0.311912390000000, 0.543970750000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.392518760000000, 0.891756790000000, 0.602711470000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.306826970000000, 0.550844630000000, 0.678392070000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.044381170000000, 0.815999150000000, 0.690777160000000 ] mass: 144.242000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.955618830000000, 0.315999150000000, 0.809222840000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.693173030000000, 0.050844630000000, 0.821607930000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.607481240000000, 0.391756790000000, 0.897288530000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.317436420000000, 0.811912390000000, 0.956029250000000 ] mass: 144.242000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.572431720000000, 0.929038010000000, 0.070834650000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.747608840000000, 0.198628440000000, 0.075243090000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.080048300000000, 0.742095590000000, 0.195930710000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.303511560000000, 0.919268940000000, 0.244621520000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.696488440000000, 0.419268940000000, 0.255378480000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.919951700000000, 0.242095590000000, 0.304069290000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.252391160000000, 0.698628440000000, 0.424756910000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.427568280000000, 0.429038010000000, 0.429165350000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.927568280000000, 0.070961990000000, 0.570834650000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.752391160000000, 0.801371560000000, 0.575243090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.419951700000000, 0.257904410000000, 0.695930710000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.196488440000000, 0.080731060000000, 0.744621520000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.803511560000000, 0.580731060000000, 0.755378480000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.580048300000000, 0.757904410000000, 0.804069290000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.247608840000000, 0.301371560000000, 0.924756910000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.072431720000000, 0.570961990000000, 0.929165350000000 ] mass: 28.085500 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.633232080000000, 0.079490720000000, 0.052708720000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.287931390000000, 0.257974220000000, 0.076783840000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.050148760000000, 0.632134030000000, 0.078446540000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.649602600000000, 0.326388960000000, 0.129652510000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.421514580000000, 0.946066290000000, 0.134330340000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.173537880000000, 0.871035720000000, 0.149510840000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.870914690000000, 0.150024650000000, 0.175924890000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.129085310000000, 0.650024650000000, 0.324075110000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.826462120000000, 0.371035720000000, 0.350489160000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.578485420000000, 0.446066290000000, 0.365669660000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.350397400000000, 0.826388960000000, 0.370347490000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.949851240000000, 0.132134030000000, 0.421553460000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.712068610000000, 0.757974220000000, 0.423216160000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.366767920000000, 0.579490720000000, 0.447291280000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.866767920000000, 0.920509280000000, 0.552708720000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.212068610000000, 0.742025780000000, 0.576783840000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.449851240000000, 0.367865970000000, 0.578446540000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.850397400000000, 0.673611040000000, 0.629652510000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.078485420000000, 0.053933710000000, 0.634330340000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.326462120000000, 0.128964280000000, 0.649510840000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.629085310000000, 0.849975350000000, 0.675924890000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.370914690000000, 0.349975350000000, 0.824075110000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.673537880000000, 0.628964280000000, 0.850489160000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.921514580000000, 0.553933710000000, 0.865669660000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.149602600000000, 0.173611040000000, 0.870347490000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.550148760000000, 0.867865970000000, 0.921553460000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.787931390000000, 0.242025780000000, 0.923216160000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.133232080000000, 0.420509280000000, 0.947291280000000 ] mass: 14.006700 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.424047640000000, 0.578667910000000, 0.071209200000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.575952360000000, 0.078667910000000, 0.428790800000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.075952360000000, 0.421332090000000, 0.571209200000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.924047640000000, 0.921332090000000, 0.928790800000000 ] mass: 35.453000 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.666827930000000, 0.834183300000000, 0.158886080000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.740657550000000, 0.569158130000000, 0.210861390000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.928060150000000, 0.785649220000000, 0.236473900000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.071939850000000, 0.285649220000000, 0.263526100000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.259342450000000, 0.069158130000000, 0.289138610000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.333172070000000, 0.334183300000000, 0.341113920000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.833172070000000, 0.165816700000000, 0.658886080000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.759342450000000, 0.430841870000000, 0.710861390000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.571939850000000, 0.214350780000000, 0.736473900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.428060150000000, 0.714350780000000, 0.763526100000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.240657550000000, 0.930841870000000, 0.789138610000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.166827930000000, 0.665816700000000, 0.841113920000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 10.277979309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.337732040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.475694810000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.817436420000000, 0.688087610000000, 0.043970750000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.107481240000000, 0.108243210000000, 0.102711470000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.193173030000000, 0.449155370000000, 0.178392070000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.455618830000000, 0.184000850000000, 0.190777160000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.544381170000000, 0.684000850000000, 0.309222840000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.806826970000000, 0.949155370000000, 0.321607930000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.892518760000000, 0.608243210000000, 0.397288530000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.182563580000000, 0.188087610000000, 0.456029250000000 ] mass: 144.242000 reduced_to: 8 - symbol: Nd # 9 coordinates: [ 0.682563580000000, 0.311912390000000, 0.543970750000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.392518760000000, 0.891756790000000, 0.602711470000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.306826970000000, 0.550844630000000, 0.678392070000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.044381170000000, 0.815999150000000, 0.690777160000000 ] mass: 144.242000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.955618830000000, 0.315999150000000, 0.809222840000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.693173030000000, 0.050844630000000, 0.821607930000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.607481240000000, 0.391756790000000, 0.897288530000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.317436420000000, 0.811912390000000, 0.956029250000000 ] mass: 144.242000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.572431720000000, 0.929038010000000, 0.070834650000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.747608840000000, 0.198628440000000, 0.075243090000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.080048300000000, 0.742095590000000, 0.195930710000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.303511560000000, 0.919268940000000, 0.244621520000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.696488440000000, 0.419268940000000, 0.255378480000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.919951700000000, 0.242095590000000, 0.304069290000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.252391160000000, 0.698628440000000, 0.424756910000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.427568280000000, 0.429038010000000, 0.429165350000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.927568280000000, 0.070961990000000, 0.570834650000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.752391160000000, 0.801371560000000, 0.575243090000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.419951700000000, 0.257904410000000, 0.695930710000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.196488440000000, 0.080731060000000, 0.744621520000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.803511560000000, 0.580731060000000, 0.755378480000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.580048300000000, 0.757904410000000, 0.804069290000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.247608840000000, 0.301371560000000, 0.924756910000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.072431720000000, 0.570961990000000, 0.929165350000000 ] mass: 28.085500 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.633232080000000, 0.079490720000000, 0.052708720000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.287931390000000, 0.257974220000000, 0.076783840000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.050148760000000, 0.632134030000000, 0.078446540000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.649602600000000, 0.326388960000000, 0.129652510000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.421514580000000, 0.946066290000000, 0.134330340000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.173537880000000, 0.871035720000000, 0.149510840000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.870914690000000, 0.150024650000000, 0.175924890000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.129085310000000, 0.650024650000000, 0.324075110000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.826462120000000, 0.371035720000000, 0.350489160000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.578485420000000, 0.446066290000000, 0.365669660000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.350397400000000, 0.826388960000000, 0.370347490000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.949851240000000, 0.132134030000000, 0.421553460000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.712068610000000, 0.757974220000000, 0.423216160000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.366767920000000, 0.579490720000000, 0.447291280000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.866767920000000, 0.920509280000000, 0.552708720000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.212068610000000, 0.742025780000000, 0.576783840000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.449851240000000, 0.367865970000000, 0.578446540000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.850397400000000, 0.673611040000000, 0.629652510000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.078485420000000, 0.053933710000000, 0.634330340000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.326462120000000, 0.128964280000000, 0.649510840000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.629085310000000, 0.849975350000000, 0.675924890000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.370914690000000, 0.349975350000000, 0.824075110000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.673537880000000, 0.628964280000000, 0.850489160000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.921514580000000, 0.553933710000000, 0.865669660000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.149602600000000, 0.173611040000000, 0.870347490000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.550148760000000, 0.867865970000000, 0.921553460000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.787931390000000, 0.242025780000000, 0.923216160000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.133232080000000, 0.420509280000000, 0.947291280000000 ] mass: 14.006700 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.424047640000000, 0.578667910000000, 0.071209200000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.575952360000000, 0.078667910000000, 0.428790800000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.075952360000000, 0.421332090000000, 0.571209200000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.924047640000000, 0.921332090000000, 0.928790800000000 ] mass: 35.453000 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.666827930000000, 0.834183300000000, 0.158886080000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.740657550000000, 0.569158130000000, 0.210861390000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.928060150000000, 0.785649220000000, 0.236473900000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.071939850000000, 0.285649220000000, 0.263526100000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.259342450000000, 0.069158130000000, 0.289138610000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.333172070000000, 0.334183300000000, 0.341113920000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.833172070000000, 0.165816700000000, 0.658886080000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.759342450000000, 0.430841870000000, 0.710861390000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.571939850000000, 0.214350780000000, 0.736473900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.428060150000000, 0.714350780000000, 0.763526100000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.240657550000000, 0.930841870000000, 0.789138610000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.166827930000000, 0.665816700000000, 0.841113920000000 ] mass: 15.999400 reduced_to: 76displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1188200300000000, -0.0026815500000000, 0.0129261200000000 ] - [ 0.0010758800000000, 0.0017129000000000, 0.0009399800000000 ] - [ 0.0084190800000000, -0.0075582300000000, 0.0038256200000000 ] - [ 0.0040149300000000, -0.0011227800000000, -0.0003701700000000 ] - [ 0.0102940300000000, 0.0012684900000000, -0.0128482700000000 ] - [ -0.0103794300000000, 0.0005744900000000, -0.0019994900000000 ] - [ -0.0081253400000000, -0.0042253400000000, 0.0035818900000000 ] - [ 0.0005724800000000, -0.0002550700000000, 0.0005974300000000 ] - [ -0.0007748200000000, 0.0004920800000000, -0.0013518100000000 ] - [ 0.0027867900000000, 0.0002514100000000, 0.0016801300000000 ] - [ 0.0033675800000000, -0.0002017600000000, -0.0007905700000000 ] - [ 0.0006655400000000, 0.0016160100000000, -0.0044201400000000 ] - [ -0.0021198600000000, -0.0048167600000000, -0.0017122400000000 ] - [ -0.0052018700000000, -0.0023554500000000, 0.0009975700000000 ] - [ 0.0009279200000000, 0.0092220800000000, 0.0045503300000000 ] - [ 0.0117151600000000, 0.0026231000000000, -0.0009470500000000 ] - [ 0.0133875600000000, -0.0160052300000000, 0.0024194300000000 ] - [ -0.0045389100000000, -0.0002562200000000, 0.0010512800000000 ] - [ 0.0239692100000000, 0.0119111000000000, 0.0238083600000000 ] - [ 0.0060541000000000, 0.0014382300000000, 0.0004413800000000 ] - [ 0.0021472200000000, 0.0111375000000000, -0.0062708500000000 ] - [ -0.0023322000000000, 0.0006627100000000, 0.0010347000000000 ] - [ 0.0041869900000000, 0.0004611700000000, 0.0019485700000000 ] - [ 0.0026124200000000, 0.0006807000000000, -0.0006781100000000 ] - [ -0.0006811700000000, -0.0001813500000000, -0.0002305700000000 ] - [ -0.0032934600000000, -0.0001347700000000, 0.0002194100000000 ] - [ 0.0010318100000000, -0.0002893100000000, -0.0001704700000000 ] - [ 0.0015197800000000, -0.0008171400000000, -0.0010470400000000 ] - [ -0.0206759000000000, 0.0061682800000000, -0.0011671000000000 ] - [ 0.0082679200000000, -0.0031513700000000, 0.0116023400000000 ] - [ 0.0041953600000000, -0.0018909100000000, -0.0003584000000000 ] - [ 0.0234251800000000, -0.0179412000000000, -0.0235264400000000 ] - [ 0.0004897300000000, 0.0046401200000000, -0.0017307500000000 ] - [ -0.0034560400000000, 0.0021777500000000, -0.0003799800000000 ] - [ 0.0175400100000000, -0.0010854200000000, 0.0001835600000000 ] - [ -0.0002863100000000, -0.0034551900000000, 0.0000922600000000 ] - [ -0.0064583800000000, 0.0018589600000000, 0.0013862300000000 ] - [ -0.0072390300000000, -0.0058940900000000, -0.0016931500000000 ] - [ 0.0023808300000000, -0.0006167600000000, -0.0002067300000000 ] - [ -0.0038247600000000, 0.0001620000000000, -0.0076788900000000 ] - [ 0.0027095000000000, -0.0025327800000000, 0.0022528800000000 ] - [ -0.0025754600000000, -0.0022030700000000, 0.0027379200000000 ] - [ -0.0030588000000000, 0.0001033300000000, -0.0000198000000000 ] - [ 0.0012664200000000, -0.0000162000000000, -0.0001501200000000 ] - [ 0.0041701100000000, 0.0008362700000000, 0.0026056900000000 ] - [ -0.0030201100000000, -0.0000887100000000, 0.0008689600000000 ] - [ 0.0018042400000000, 0.0003052600000000, 0.0004970000000000 ] - [ -0.0024764700000000, -0.0003753500000000, -0.0002810900000000 ] - [ -0.0009254900000000, -0.0000800500000000, 0.0007991500000000 ] - [ 0.0051173900000000, -0.0014705900000000, 0.0006552700000000 ] - [ -0.0006084800000000, -0.0002690900000000, 0.0006628400000000 ] - [ -0.0009199100000000, 0.0000561900000000, -0.0000673600000000 ] - [ 0.0004283500000000, 0.0019503800000000, -0.0032004600000000 ] - [ -0.0026461500000000, -0.0000555500000000, 0.0005966600000000 ] - [ 0.0121270200000000, -0.0017991200000000, 0.0010005600000000 ] - [ 0.0165607800000000, 0.0019538300000000, 0.0077680700000000 ] - [ -0.0016580200000000, 0.0009426800000000, 0.0008562500000000 ] - [ -0.0091709600000000, 0.0061323400000000, -0.0055160800000000 ] - [ 0.0047993000000000, 0.0007294600000000, -0.0012361000000000 ] - [ -0.0041250700000000, 0.0064085300000000, 0.0030934100000000 ] - [ -0.0046204000000000, -0.0005503700000000, 0.0005971000000000 ] - [ 0.0003400400000000, 0.0001083200000000, -0.0000704900000000 ] - [ -0.0002109300000000, 0.0001521800000000, 0.0003114300000000 ] - [ 0.0052313600000000, 0.0042857900000000, -0.0014053400000000 ] - [ 0.0078045200000000, 0.0001998900000000, -0.0019500100000000 ] - [ 0.0128624700000000, 0.0073006200000000, -0.0096218000000000 ] - [ 0.0118580600000000, -0.0049792600000000, -0.0073287400000000 ] - [ 0.0011489700000000, 0.0010527500000000, -0.0009568800000000 ] - [ -0.0019953500000000, -0.0006654200000000, -0.0002865200000000 ] - [ -0.0023916700000000, 0.0001898900000000, -0.0010763700000000 ] - [ 0.0011290800000000, 0.0002414800000000, 0.0001396500000000 ] - [ 0.0053049800000000, -0.0005886400000000, 0.0006633000000000 ] - [ -0.0005439900000000, -0.0000980200000000, -0.0006815600000000 ] - [ -0.0037650200000000, -0.0007294800000000, -0.0018641800000000 ] - [ -0.0018390700000000, 0.0004362600000000, -0.0000474900000000 ] - [ -0.0049512800000000, -0.0010069600000000, 0.0059458900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1162105800000000, 0.0031924200000000, -0.0139993100000000 ] - [ -0.0015152000000000, -0.0020566200000000, -0.0008426400000000 ] - [ -0.0080429600000000, 0.0075137700000000, -0.0034487300000000 ] - [ -0.0034062800000000, 0.0010692900000000, 0.0006812700000000 ] - [ -0.0108913700000000, -0.0013493200000000, 0.0126463300000000 ] - [ 0.0100501700000000, -0.0006154500000000, 0.0016150900000000 ] - [ 0.0084988800000000, 0.0038819900000000, -0.0037223800000000 ] - [ -0.0003901600000000, 0.0001986400000000, -0.0001759000000000 ] - [ 0.0009752500000000, -0.0004246700000000, 0.0009361500000000 ] - [ -0.0023635300000000, 0.0000995300000000, -0.0015871100000000 ] - [ -0.0037083500000000, 0.0001947400000000, 0.0011314900000000 ] - [ -0.0012950100000000, -0.0015475600000000, 0.0047158600000000 ] - [ 0.0027140300000000, 0.0049127000000000, 0.0013988100000000 ] - [ 0.0055813100000000, 0.0023771800000000, -0.0013596300000000 ] - [ -0.0013202900000000, -0.0088953300000000, -0.0046755900000000 ] - [ -0.0119274100000000, -0.0025563900000000, 0.0013508900000000 ] - [ -0.0131789800000000, 0.0166523500000000, -0.0017546500000000 ] - [ 0.0048845200000000, -0.0000838700000000, -0.0012840900000000 ] - [ -0.0237710900000000, -0.0114813300000000, -0.0233722000000000 ] - [ -0.0061228300000000, -0.0011702000000000, -0.0001442800000000 ] - [ -0.0020241600000000, -0.0108054000000000, 0.0059758800000000 ] - [ 0.0024030200000000, -0.0003827000000000, -0.0010887000000000 ] - [ -0.0045140700000000, -0.0008197800000000, -0.0017139400000000 ] - [ -0.0028357200000000, -0.0001654500000000, 0.0000699000000000 ] - [ 0.0004411900000000, -0.0003393300000000, 0.0008390600000000 ] - [ 0.0029707300000000, 0.0004814300000000, -0.0004488100000000 ] - [ -0.0009410300000000, 0.0000185300000000, 0.0002274000000000 ] - [ -0.0014553700000000, 0.0005628800000000, 0.0013179500000000 ] - [ 0.0206146200000000, -0.0063913800000000, 0.0010023700000000 ] - [ -0.0083373400000000, 0.0028177700000000, -0.0117950200000000 ] - [ -0.0038562500000000, 0.0022345000000000, 0.0005833600000000 ] - [ -0.0229234800000000, 0.0171151200000000, 0.0225440500000000 ] - [ -0.0006530800000000, -0.0048074200000000, 0.0013572900000000 ] - [ 0.0033914100000000, -0.0022001100000000, 0.0001729900000000 ] - [ -0.0160844900000000, 0.0007292100000000, 0.0006934100000000 ] - [ -0.0003112200000000, 0.0037152600000000, -0.0003084000000000 ] - [ 0.0073404900000000, -0.0018242700000000, -0.0015487200000000 ] - [ 0.0070919500000000, 0.0059611200000000, 0.0012209800000000 ] - [ -0.0023431100000000, 0.0006386500000000, 0.0001705900000000 ] - [ 0.0037812500000000, -0.0001664700000000, 0.0076677700000000 ] - [ -0.0025654000000000, 0.0026038900000000, -0.0018067900000000 ] - [ 0.0016747800000000, 0.0022518300000000, -0.0025834600000000 ] - [ 0.0036267200000000, 0.0001776000000000, 0.0002187700000000 ] - [ -0.0009718500000000, 0.0000909800000000, -0.0004472700000000 ] - [ -0.0041220600000000, -0.0008554100000000, -0.0023959600000000 ] - [ 0.0031640000000000, -0.0000447100000000, -0.0005017400000000 ] - [ -0.0016554200000000, -0.0001634700000000, -0.0008596700000000 ] - [ 0.0025511000000000, 0.0003995500000000, 0.0000685400000000 ] - [ 0.0012045800000000, 0.0000046800000000, -0.0001979200000000 ] - [ -0.0045396800000000, 0.0012052700000000, -0.0008716400000000 ] - [ -0.0002604100000000, 0.0002168800000000, -0.0008056700000000 ] - [ 0.0010550300000000, -0.0001610200000000, -0.0003652700000000 ] - [ -0.0004829100000000, -0.0019595300000000, 0.0031860700000000 ] - [ 0.0026739300000000, 0.0000374600000000, -0.0005573200000000 ] - [ -0.0125255600000000, 0.0015624400000000, -0.0009496700000000 ] - [ -0.0153577100000000, -0.0021822600000000, -0.0077877300000000 ] - [ 0.0010917100000000, -0.0012152300000000, -0.0006387000000000 ] - [ 0.0089348400000000, -0.0062924100000000, 0.0049877700000000 ] - [ -0.0048796500000000, -0.0007171200000000, 0.0014473300000000 ] - [ 0.0039767600000000, -0.0062417000000000, -0.0026767600000000 ] - [ 0.0047016000000000, 0.0006737400000000, -0.0005598400000000 ] - [ -0.0003726400000000, 0.0000013100000000, 0.0000221100000000 ] - [ 0.0001883800000000, -0.0002652500000000, -0.0002666900000000 ] - [ -0.0051929800000000, -0.0043467600000000, 0.0013205800000000 ] - [ -0.0077641000000000, 0.0000125200000000, 0.0020146900000000 ] - [ -0.0126161700000000, -0.0076671500000000, 0.0097912900000000 ] - [ -0.0113591500000000, 0.0047592900000000, 0.0072113800000000 ] - [ -0.0013646300000000, -0.0013167600000000, 0.0012648300000000 ] - [ 0.0017756300000000, 0.0004588600000000, 0.0003787900000000 ] - [ 0.0020067300000000, -0.0003731800000000, 0.0013727400000000 ] - [ -0.0015152500000000, -0.0000591500000000, -0.0004404200000000 ] - [ -0.0055251900000000, 0.0007725100000000, -0.0007611100000000 ] - [ 0.0003207500000000, 0.0003657400000000, 0.0003692600000000 ] - [ 0.0039781200000000, 0.0010184500000000, 0.0022001300000000 ] - [ 0.0020727700000000, -0.0002527500000000, 0.0001623700000000 ] - [ 0.0053367300000000, 0.0012168200000000, -0.0055917500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029530900000000, -0.1012052100000000, 0.0016316600000000 ] - [ 0.0025499400000000, 0.0045230200000000, 0.0019271900000000 ] - [ -0.0019606600000000, 0.0021112800000000, -0.0014647800000000 ] - [ 0.0009890500000000, 0.0034313500000000, 0.0007847900000000 ] - [ 0.0014480500000000, -0.0099857600000000, 0.0008808500000000 ] - [ 0.0003806200000000, 0.0083475700000000, 0.0127730800000000 ] - [ -0.0038589100000000, -0.0065160000000000, -0.0055905200000000 ] - [ 0.0003233800000000, 0.0012664500000000, 0.0000469600000000 ] - [ 0.0005553300000000, 0.0020786200000000, -0.0005932500000000 ] - [ 0.0001627600000000, -0.0000472900000000, -0.0006888900000000 ] - [ -0.0006731000000000, -0.0009424800000000, 0.0011863600000000 ] - [ 0.0025053200000000, -0.0053107600000000, -0.0034159400000000 ] - [ -0.0007470800000000, 0.0071663000000000, 0.0015592300000000 ] - [ -0.0032545500000000, 0.0075716800000000, -0.0043549200000000 ] - [ 0.0070020700000000, 0.0086237500000000, 0.0056926600000000 ] - [ -0.0026994100000000, -0.0040705400000000, -0.0001071100000000 ] - [ -0.0138213500000000, 0.0135431800000000, -0.0036893600000000 ] - [ -0.0005198800000000, 0.0072704600000000, 0.0000505400000000 ] - [ 0.0113537400000000, -0.0114588100000000, -0.0031490600000000 ] - [ -0.0012165800000000, 0.0002550600000000, 0.0026251700000000 ] - [ 0.0060178500000000, 0.0152303400000000, -0.0101564700000000 ] - [ -0.0008750700000000, 0.0038189800000000, 0.0007801900000000 ] - [ -0.0003913100000000, -0.0008834600000000, -0.0001873400000000 ] - [ 0.0021350100000000, -0.0002443100000000, -0.0009311000000000 ] - [ -0.0004202500000000, 0.0010632700000000, -0.0001761000000000 ] - [ 0.0002119200000000, -0.0022827200000000, 0.0002547600000000 ] - [ 0.0000128700000000, 0.0011878500000000, 0.0001487600000000 ] - [ 0.0009804100000000, 0.0014848200000000, -0.0003787800000000 ] - [ 0.0048575900000000, -0.0012828600000000, 0.0133265200000000 ] - [ 0.0017539000000000, -0.0099162000000000, -0.0050870600000000 ] - [ -0.0005388900000000, 0.0029401800000000, 0.0001427800000000 ] - [ -0.0175871400000000, -0.0004620500000000, 0.0026424500000000 ] - [ 0.0008313100000000, -0.0072968000000000, 0.0003740400000000 ] - [ -0.0000278400000000, -0.0020905400000000, 0.0003372700000000 ] - [ -0.0025493800000000, 0.0137283900000000, 0.0053783200000000 ] - [ -0.0025802900000000, -0.0074786300000000, 0.0002894600000000 ] - [ 0.0044659800000000, -0.0023281200000000, -0.0006725200000000 ] - [ -0.0011551300000000, 0.0027332200000000, -0.0004653700000000 ] - [ 0.0003286600000000, -0.0039087200000000, -0.0008263200000000 ] - [ -0.0012769300000000, 0.0027011800000000, 0.0009626700000000 ] - [ 0.0013134700000000, -0.0038374300000000, 0.0026597500000000 ] - [ -0.0037113700000000, -0.0007820700000000, 0.0031355600000000 ] - [ -0.0002367500000000, 0.0013280200000000, -0.0005881000000000 ] - [ -0.0000658800000000, -0.0021587400000000, -0.0004151900000000 ] - [ -0.0000821100000000, 0.0037724600000000, -0.0012249800000000 ] - [ -0.0003378800000000, 0.0011432900000000, 0.0000531800000000 ] - [ 0.0002332200000000, 0.0007810400000000, -0.0009985300000000 ] - [ -0.0012108200000000, 0.0013174800000000, 0.0004526600000000 ] - [ -0.0006083600000000, -0.0005070000000000, 0.0008922700000000 ] - [ -0.0005000800000000, 0.0035116800000000, -0.0033100000000000 ] - [ -0.0010028500000000, -0.0008889300000000, 0.0009205600000000 ] - [ -0.0003085700000000, -0.0010451900000000, -0.0001325100000000 ] - [ -0.0003489300000000, 0.0023984800000000, 0.0005956900000000 ] - [ -0.0004416400000000, -0.0009587300000000, -0.0003821800000000 ] - [ -0.0040984800000000, 0.0102079900000000, 0.0007134200000000 ] - [ -0.0002932500000000, 0.0088537200000000, 0.0005155800000000 ] - [ -0.0007180500000000, -0.0027686200000000, 0.0002575600000000 ] - [ 0.0064492200000000, 0.0001648100000000, 0.0048657300000000 ] - [ -0.0003977600000000, -0.0062682800000000, -0.0000786300000000 ] - [ 0.0028891300000000, -0.0021108400000000, 0.0008569500000000 ] - [ -0.0008587600000000, 0.0010837100000000, 0.0001133500000000 ] - [ 0.0002136800000000, -0.0007894900000000, -0.0004818400000000 ] - [ 0.0004666200000000, -0.0004476000000000, -0.0004278400000000 ] - [ 0.0055756700000000, 0.0139311600000000, -0.0037180600000000 ] - [ 0.0001906400000000, 0.0093194400000000, 0.0047048600000000 ] - [ 0.0090206600000000, 0.0231592200000000, -0.0212048300000000 ] - [ -0.0015088500000000, 0.0114113600000000, 0.0016617300000000 ] - [ -0.0000810100000000, -0.0018583400000000, 0.0002609300000000 ] - [ 0.0001496800000000, -0.0007689000000000, -0.0005851000000000 ] - [ -0.0007646600000000, -0.0008054800000000, 0.0001510000000000 ] - [ -0.0000139600000000, -0.0017431200000000, 0.0000225300000000 ] - [ -0.0017663000000000, -0.0017652600000000, -0.0022065900000000 ] - [ 0.0002745600000000, -0.0022902400000000, 0.0003120400000000 ] - [ -0.0007878300000000, 0.0028650300000000, 0.0007482800000000 ] - [ -0.0003812700000000, -0.0001068700000000, 0.0009640100000000 ] - [ 0.0039899800000000, 0.0032865700000000, -0.0009640600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029330800000000, 0.1010266100000000, -0.0027900800000000 ] - [ -0.0029389500000000, -0.0048452200000000, -0.0018148900000000 ] - [ 0.0022996700000000, -0.0020595800000000, 0.0018046500000000 ] - [ -0.0004219300000000, -0.0034823200000000, -0.0004647500000000 ] - [ -0.0020090800000000, 0.0098746600000000, -0.0012059400000000 ] - [ -0.0007132500000000, -0.0083240900000000, -0.0129936700000000 ] - [ 0.0042580600000000, 0.0061753300000000, 0.0054489700000000 ] - [ -0.0001304500000000, -0.0013183500000000, 0.0003698400000000 ] - [ -0.0003614900000000, -0.0020011600000000, 0.0001806100000000 ] - [ 0.0002578400000000, 0.0003895200000000, 0.0007891200000000 ] - [ 0.0003244900000000, 0.0009535600000000, -0.0008240000000000 ] - [ -0.0030804000000000, 0.0053295800000000, 0.0037006200000000 ] - [ 0.0013796900000000, -0.0070501700000000, -0.0019007600000000 ] - [ 0.0035653800000000, -0.0075332100000000, 0.0039383300000000 ] - [ -0.0075014500000000, -0.0082654100000000, -0.0058725200000000 ] - [ 0.0024799100000000, 0.0040899200000000, 0.0005240800000000 ] - [ 0.0138973600000000, -0.0129544400000000, 0.0042830000000000 ] - [ 0.0008725600000000, -0.0076178900000000, -0.0002746500000000 ] - [ -0.0114795900000000, 0.0116077500000000, 0.0031224600000000 ] - [ 0.0011290700000000, 0.0000002000000000, -0.0023359100000000 ] - [ -0.0059511200000000, -0.0148723800000000, 0.0099721400000000 ] - [ 0.0009683800000000, -0.0035279100000000, -0.0008133300000000 ] - [ 0.0000419100000000, 0.0005194200000000, 0.0004040300000000 ] - [ -0.0023613000000000, 0.0007619600000000, 0.0003197100000000 ] - [ 0.0001848500000000, -0.0015799300000000, 0.0007841000000000 ] - [ -0.0005438200000000, 0.0026147000000000, -0.0004810800000000 ] - [ 0.0000679700000000, -0.0014528800000000, -0.0000954900000000 ] - [ -0.0009034800000000, -0.0017424500000000, 0.0006512300000000 ] - [ -0.0049218200000000, 0.0010826500000000, -0.0135464300000000 ] - [ -0.0017786600000000, 0.0095267300000000, 0.0050273600000000 ] - [ 0.0008623000000000, -0.0025731700000000, 0.0000877000000000 ] - [ 0.0178123800000000, 0.0000355200000000, -0.0032427700000000 ] - [ -0.0009527200000000, 0.0071327900000000, -0.0007377600000000 ] - [ -0.0000287900000000, 0.0020410300000000, -0.0005420600000000 ] - [ 0.0024371900000000, -0.0136860700000000, -0.0047770800000000 ] - [ 0.0020265500000000, 0.0077725800000000, -0.0005381600000000 ] - [ -0.0035609300000000, 0.0023827700000000, 0.0005199800000000 ] - [ 0.0010208900000000, -0.0025979200000000, 0.0000246500000000 ] - [ -0.0003066100000000, 0.0039136900000000, 0.0007685700000000 ] - [ 0.0012547100000000, -0.0026724800000000, -0.0009026800000000 ] - [ -0.0011677400000000, 0.0038968900000000, -0.0022331700000000 ] - [ 0.0028073300000000, 0.0008034100000000, -0.0029771000000000 ] - [ 0.0008144900000000, -0.0010396100000000, 0.0007932500000000 ] - [ 0.0003501200000000, 0.0022258600000000, -0.0001903100000000 ] - [ 0.0001452600000000, -0.0037761700000000, 0.0014315000000000 ] - [ 0.0004873900000000, -0.0012778800000000, 0.0003180700000000 ] - [ -0.0000856700000000, -0.0006318900000000, 0.0006270000000000 ] - [ 0.0012704000000000, -0.0012804900000000, -0.0006538900000000 ] - [ 0.0008928000000000, 0.0004230800000000, -0.0002853000000000 ] - [ 0.0010835700000000, -0.0037664700000000, 0.0030779700000000 ] - [ 0.0001238300000000, 0.0008363200000000, -0.0010614600000000 ] - [ 0.0004423200000000, 0.0009419700000000, -0.0003006700000000 ] - [ 0.0003105400000000, -0.0023885800000000, -0.0006226400000000 ] - [ 0.0004850700000000, 0.0009307000000000, 0.0004191500000000 ] - [ 0.0039133300000000, -0.0103467600000000, -0.0003517500000000 ] - [ 0.0014012100000000, -0.0092485500000000, -0.0007514100000000 ] - [ 0.0001424800000000, 0.0024781800000000, -0.0000433600000000 ] - [ -0.0066805400000000, -0.0002006200000000, -0.0054227100000000 ] - [ 0.0003201200000000, 0.0062951400000000, 0.0003223200000000 ] - [ -0.0030241200000000, 0.0022084500000000, -0.0004877500000000 ] - [ 0.0008926900000000, -0.0009743600000000, -0.0000660300000000 ] - [ -0.0002425800000000, 0.0008977600000000, 0.0004290200000000 ] - [ -0.0004933200000000, 0.0003313200000000, 0.0004743500000000 ] - [ -0.0052487700000000, -0.0134904000000000, 0.0033579400000000 ] - [ -0.0000965700000000, -0.0092608100000000, -0.0046994800000000 ] - [ -0.0092493000000000, -0.0238648400000000, 0.0221641500000000 ] - [ 0.0017306100000000, -0.0115979000000000, -0.0018271700000000 ] - [ -0.0001539100000000, 0.0015742500000000, 0.0000517800000000 ] - [ -0.0003654700000000, 0.0005775200000000, 0.0006822600000000 ] - [ 0.0003823700000000, 0.0006096900000000, 0.0001510000000000 ] - [ -0.0003735000000000, 0.0019181300000000, -0.0003190300000000 ] - [ 0.0015319700000000, 0.0019233500000000, 0.0020872700000000 ] - [ -0.0004833700000000, 0.0025456700000000, -0.0006138200000000 ] - [ 0.0009944400000000, -0.0025680300000000, -0.0004296600000000 ] - [ 0.0005994000000000, 0.0003015100000000, -0.0008560700000000 ] - [ -0.0035852600000000, -0.0030798200000000, 0.0012386200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0136342100000000, 0.0029726800000000, -0.1448988600000000 ] - [ -0.0014879800000000, 0.0001271000000000, -0.0042120300000000 ] - [ 0.0013552900000000, -0.0015046000000000, -0.0019864200000000 ] - [ -0.0012165200000000, -0.0000022400000000, -0.0006350200000000 ] - [ -0.0156326700000000, 0.0011059500000000, 0.0089289800000000 ] - [ -0.0025377000000000, 0.0150199700000000, 0.0113991500000000 ] - [ 0.0072529200000000, -0.0056004000000000, 0.0244387600000000 ] - [ 0.0004839700000000, 0.0001305000000000, 0.0022362400000000 ] - [ 0.0012368000000000, 0.0004120900000000, 0.0067235200000000 ] - [ 0.0007046200000000, -0.0001883400000000, 0.0035067300000000 ] - [ 0.0003174300000000, 0.0013968200000000, 0.0036090700000000 ] - [ -0.0043237700000000, -0.0022795200000000, 0.0068957800000000 ] - [ -0.0013655700000000, 0.0068650500000000, 0.0017300900000000 ] - [ 0.0029352300000000, -0.0034078500000000, 0.0011286000000000 ] - [ 0.0043574300000000, 0.0096271800000000, -0.0037088100000000 ] - [ 0.0010343400000000, -0.0002935600000000, -0.0046995000000000 ] - [ -0.0071139500000000, 0.0064196200000000, -0.0144201100000000 ] - [ 0.0025227700000000, -0.0010308800000000, -0.0057094000000000 ] - [ 0.0266867800000000, -0.0044578800000000, -0.0042182500000000 ] - [ 0.0003906700000000, 0.0009707800000000, 0.0009349900000000 ] - [ -0.0081794700000000, -0.0229202000000000, 0.0083374700000000 ] - [ 0.0026859600000000, -0.0024648500000000, -0.0013796700000000 ] - [ 0.0003530600000000, 0.0008885800000000, 0.0042574500000000 ] - [ -0.0031516200000000, -0.0007812400000000, 0.0020957500000000 ] - [ 0.0002484800000000, 0.0006889900000000, 0.0035791000000000 ] - [ 0.0005164100000000, -0.0012652500000000, 0.0087561100000000 ] - [ 0.0004858400000000, -0.0005302900000000, 0.0018206600000000 ] - [ -0.0003831100000000, -0.0004360100000000, 0.0017473900000000 ] - [ -0.0002298300000000, 0.0105166400000000, 0.0324342400000000 ] - [ 0.0134800400000000, -0.0129494000000000, 0.0077774200000000 ] - [ -0.0010257800000000, 0.0010342400000000, -0.0014960600000000 ] - [ -0.0231252600000000, 0.0019053200000000, -0.0125496700000000 ] - [ -0.0003211800000000, -0.0016720300000000, 0.0047073000000000 ] - [ 0.0011672000000000, -0.0008037200000000, 0.0017581300000000 ] - [ 0.0044947300000000, 0.0046381500000000, 0.0206110100000000 ] - [ 0.0014723800000000, 0.0060126400000000, 0.0050501600000000 ] - [ 0.0024897000000000, -0.0015344600000000, 0.0026545100000000 ] - [ -0.0038400500000000, -0.0011275300000000, 0.0029970200000000 ] - [ -0.0007886500000000, -0.0002438800000000, 0.0028177200000000 ] - [ -0.0052416600000000, 0.0025571600000000, -0.0002546100000000 ] - [ -0.0011338200000000, 0.0067574500000000, -0.0035262600000000 ] - [ 0.0039046100000000, 0.0043650900000000, -0.0049003400000000 ] - [ 0.0017450200000000, -0.0013967000000000, -0.0016356000000000 ] - [ -0.0015988900000000, -0.0001757900000000, -0.0022959200000000 ] - [ 0.0006927600000000, -0.0015478000000000, -0.0085817600000000 ] - [ 0.0016638500000000, 0.0004923400000000, -0.0029714700000000 ] - [ -0.0008212300000000, 0.0002848600000000, -0.0054547300000000 ] - [ 0.0011152900000000, -0.0008218600000000, -0.0029797800000000 ] - [ 0.0007109800000000, 0.0005464400000000, -0.0025831000000000 ] - [ 0.0014073800000000, 0.0020386300000000, -0.0122313800000000 ] - [ -0.0008886100000000, 0.0004909600000000, -0.0021460400000000 ] - [ 0.0000043900000000, 0.0002333300000000, -0.0013723300000000 ] - [ -0.0008560000000000, 0.0033254400000000, -0.0057597600000000 ] - [ -0.0005955300000000, -0.0002866700000000, -0.0006639300000000 ] - [ -0.0050569100000000, 0.0017815000000000, 0.0063548200000000 ] - [ 0.0055279300000000, -0.0016932000000000, 0.0089836600000000 ] - [ 0.0015135000000000, -0.0000811700000000, 0.0008412700000000 ] - [ -0.0053487800000000, 0.0049440100000000, 0.0045825100000000 ] - [ -0.0017682600000000, -0.0017575500000000, 0.0032195800000000 ] - [ 0.0042974300000000, -0.0009070000000000, 0.0047081500000000 ] - [ 0.0007020300000000, 0.0003462700000000, 0.0019648300000000 ] - [ 0.0009393400000000, -0.0007350200000000, -0.0010538200000000 ] - [ 0.0000136600000000, -0.0000954500000000, -0.0015558000000000 ] - [ -0.0004289500000000, -0.0006900000000000, 0.0026298400000000 ] - [ 0.0025952900000000, -0.0002525000000000, 0.0117442900000000 ] - [ -0.0126420800000000, -0.0211671900000000, 0.0359932000000000 ] - [ -0.0029044000000000, 0.0005132400000000, 0.0060638200000000 ] - [ -0.0013752000000000, 0.0003795300000000, 0.0006355300000000 ] - [ 0.0002385500000000, -0.0008683800000000, -0.0001739300000000 ] - [ 0.0009902600000000, 0.0003276000000000, -0.0000619900000000 ] - [ -0.0006195100000000, -0.0008320400000000, -0.0025366900000000 ] - [ -0.0016280500000000, -0.0055968300000000, -0.0062365800000000 ] - [ -0.0008955200000000, 0.0004023600000000, -0.0019675500000000 ] - [ -0.0048638300000000, 0.0021349600000000, -0.0017234500000000 ] - [ 0.0006126800000000, 0.0004257000000000, -0.0005006200000000 ] - [ 0.0044091600000000, 0.0013200800000000, 0.0024264100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0133007400000000, -0.0014460200000000, 0.1433494500000000 ] - [ 0.0010655700000000, -0.0004872300000000, 0.0043021700000000 ] - [ -0.0010416100000000, 0.0015617800000000, 0.0023060400000000 ] - [ 0.0017987600000000, -0.0000679900000000, 0.0009324100000000 ] - [ 0.0149201900000000, -0.0011414500000000, -0.0092229300000000 ] - [ 0.0021737800000000, -0.0149269500000000, -0.0117368900000000 ] - [ -0.0067188300000000, 0.0051822600000000, -0.0243290800000000 ] - [ -0.0002892600000000, -0.0001921200000000, -0.0018307900000000 ] - [ -0.0010511000000000, -0.0003619000000000, -0.0071300300000000 ] - [ -0.0002997900000000, 0.0005431400000000, -0.0034031800000000 ] - [ -0.0006677500000000, -0.0013963700000000, -0.0032463000000000 ] - [ 0.0037664300000000, 0.0023791500000000, -0.0065857700000000 ] - [ 0.0019872200000000, -0.0068295200000000, -0.0020452200000000 ] - [ -0.0025669100000000, 0.0034176700000000, -0.0014608200000000 ] - [ -0.0047901300000000, -0.0092918100000000, 0.0036255100000000 ] - [ -0.0012641100000000, 0.0003374400000000, 0.0051440600000000 ] - [ 0.0074161700000000, -0.0059472300000000, 0.0150893900000000 ] - [ -0.0021816900000000, 0.0006556200000000, 0.0054704800000000 ] - [ -0.0266150400000000, 0.0046410300000000, 0.0040920300000000 ] - [ -0.0004764300000000, -0.0007038800000000, -0.0006805800000000 ] - [ 0.0081794500000000, 0.0230157100000000, -0.0085327000000000 ] - [ -0.0025728100000000, 0.0027258800000000, 0.0013017000000000 ] - [ -0.0006956500000000, -0.0012407600000000, -0.0040354400000000 ] - [ 0.0028964000000000, 0.0012897300000000, -0.0027021800000000 ] - [ -0.0004730700000000, -0.0011922800000000, -0.0029593600000000 ] - [ -0.0008538100000000, 0.0016578000000000, -0.0089918300000000 ] - [ -0.0004007200000000, 0.0002565700000000, -0.0017534300000000 ] - [ 0.0004497400000000, 0.0001731800000000, -0.0014575200000000 ] - [ 0.0001358100000000, -0.0110513100000000, -0.0331384600000000 ] - [ -0.0136867200000000, 0.0127279100000000, -0.0078914300000000 ] - [ 0.0013471000000000, -0.0006813600000000, 0.0017260500000000 ] - [ 0.0234411600000000, -0.0023699100000000, 0.0121857200000000 ] - [ 0.0001692200000000, 0.0015556800000000, -0.0050839100000000 ] - [ -0.0012251800000000, 0.0007706400000000, -0.0019714900000000 ] - [ -0.0044972800000000, -0.0046201200000000, -0.0199518800000000 ] - [ -0.0020422600000000, -0.0056971200000000, -0.0052431500000000 ] - [ -0.0016279600000000, 0.0015935200000000, -0.0028092600000000 ] - [ 0.0037026800000000, 0.0012631800000000, -0.0034073200000000 ] - [ 0.0008157000000000, 0.0002694900000000, -0.0028406900000000 ] - [ 0.0051759500000000, -0.0025306600000000, 0.0003370400000000 ] - [ 0.0012605500000000, -0.0066218100000000, 0.0039546100000000 ] - [ -0.0047703900000000, -0.0043044800000000, 0.0050396700000000 ] - [ -0.0011537800000000, 0.0016667600000000, 0.0018558500000000 ] - [ 0.0018751700000000, 0.0002488200000000, 0.0017009600000000 ] - [ -0.0006035600000000, 0.0014947000000000, 0.0087709800000000 ] - [ -0.0015083800000000, -0.0006291600000000, 0.0033385800000000 ] - [ 0.0009547500000000, -0.0001698800000000, 0.0050854600000000 ] - [ -0.0010431600000000, 0.0008516200000000, 0.0027751700000000 ] - [ -0.0004180900000000, -0.0006195400000000, 0.0031769800000000 ] - [ -0.0008359500000000, -0.0023178000000000, 0.0120501300000000 ] - [ 0.0000076100000000, -0.0005465800000000, 0.0019898400000000 ] - [ 0.0001334200000000, -0.0003362100000000, 0.0009317000000000 ] - [ 0.0008456600000000, -0.0033714200000000, 0.0057248000000000 ] - [ 0.0006422000000000, 0.0002676400000000, 0.0006926900000000 ] - [ 0.0045704200000000, -0.0021344800000000, -0.0065806900000000 ] - [ -0.0044696900000000, 0.0012445900000000, -0.0094391100000000 ] - [ -0.0020842300000000, -0.0001947600000000, -0.0006379000000000 ] - [ 0.0050834800000000, -0.0050437800000000, -0.0052247300000000 ] - [ 0.0016899700000000, 0.0018007400000000, -0.0030095800000000 ] - [ -0.0044669300000000, 0.0010280200000000, -0.0043763500000000 ] - [ -0.0006557700000000, -0.0002376200000000, -0.0019160300000000 ] - [ -0.0009637100000000, 0.0008433400000000, 0.0010087900000000 ] - [ -0.0000475600000000, -0.0000108600000000, 0.0016005800000000 ] - [ 0.0005179900000000, 0.0007062600000000, -0.0027756800000000 ] - [ -0.0024931200000000, 0.0003605300000000, -0.0117826800000000 ] - [ 0.0120402400000000, 0.0196424500000000, -0.0345945900000000 ] - [ 0.0034707500000000, -0.0004305700000000, -0.0056267500000000 ] - [ 0.0011364500000000, -0.0006574600000000, -0.0003076500000000 ] - [ -0.0004563700000000, 0.0006815200000000, 0.0002891000000000 ] - [ -0.0013574800000000, -0.0005106300000000, 0.0003775100000000 ] - [ 0.0002331200000000, 0.0010154100000000, 0.0022258800000000 ] - [ 0.0014083400000000, 0.0058105900000000, 0.0061468100000000 ] - [ 0.0006768800000000, -0.0001255500000000, 0.0016486200000000 ] - [ 0.0051085000000000, -0.0018668600000000, 0.0020472700000000 ] - [ -0.0003870800000000, -0.0002353100000000, 0.0005929000000000 ] - [ -0.0040427200000000, -0.0011395900000000, -0.0021735300000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012105800000000, 0.0027109000000000, -0.0014891200000000 ] - [ -0.1007490500000000, -0.0026321100000000, 0.0089809200000000 ] - [ -0.0070560600000000, 0.0091085900000000, 0.0061260000000000 ] - [ 0.0266035000000000, 0.0028111100000000, 0.0075759300000000 ] - [ 0.0033039200000000, -0.0013078300000000, 0.0010973700000000 ] - [ 0.0074670800000000, 0.0090423300000000, -0.0078943600000000 ] - [ -0.0010275800000000, -0.0007500700000000, -0.0002347400000000 ] - [ -0.0082191100000000, 0.0040170500000000, 0.0071728300000000 ] - [ 0.0026682100000000, -0.0000181900000000, -0.0007092500000000 ] - [ 0.0015865400000000, -0.0002222700000000, 0.0011225000000000 ] - [ -0.0005299800000000, 0.0006583700000000, -0.0002587400000000 ] - [ -0.0048289700000000, 0.0011985400000000, 0.0022531400000000 ] - [ -0.0043299200000000, -0.0048688500000000, 0.0054620400000000 ] - [ 0.0047821100000000, 0.0009997700000000, 0.0017047200000000 ] - [ 0.0043947900000000, -0.0013054000000000, 0.0001196900000000 ] - [ 0.0009891300000000, -0.0072361000000000, -0.0043630800000000 ] - [ 0.0096292200000000, 0.0020755700000000, -0.0038921400000000 ] - [ 0.0196336300000000, -0.0042896200000000, 0.0073984200000000 ] - [ -0.0053526800000000, 0.0005439200000000, 0.0001794900000000 ] - [ 0.0072501000000000, -0.0214356500000000, 0.0085164400000000 ] - [ 0.0030394700000000, -0.0017197800000000, -0.0002283900000000 ] - [ 0.0012096000000000, -0.0158053800000000, -0.0228953900000000 ] - [ -0.0011766600000000, -0.0016702700000000, 0.0014886700000000 ] - [ 0.0024741400000000, 0.0016412000000000, 0.0006300600000000 ] - [ -0.0015916400000000, 0.0014779600000000, -0.0030698200000000 ] - [ 0.0007817200000000, 0.0004762600000000, -0.0002628100000000 ] - [ 0.0021718100000000, -0.0014480200000000, -0.0010445700000000 ] - [ -0.0005551700000000, 0.0000545000000000, -0.0032752500000000 ] - [ -0.0000170400000000, 0.0000364300000000, -0.0005116800000000 ] - [ 0.0016008600000000, -0.0006155500000000, -0.0007803200000000 ] - [ -0.0019009000000000, 0.0133104600000000, -0.0211998400000000 ] - [ -0.0015732400000000, 0.0013973700000000, -0.0006965100000000 ] - [ -0.0087194400000000, -0.0019952600000000, -0.0001301200000000 ] - [ 0.0173002000000000, 0.0048058700000000, -0.0007238800000000 ] - [ 0.0026560000000000, -0.0006596500000000, 0.0009584000000000 ] - [ -0.0074514800000000, 0.0014989800000000, -0.0001941600000000 ] - [ -0.0090732400000000, 0.0071155800000000, 0.0008068700000000 ] - [ 0.0126721500000000, -0.0021173700000000, 0.0016078000000000 ] - [ 0.0035262500000000, 0.0006342400000000, 0.0010080200000000 ] - [ 0.0018962900000000, -0.0001872400000000, -0.0012919600000000 ] - [ -0.0014424700000000, 0.0046661600000000, 0.0035861800000000 ] - [ -0.0028517000000000, 0.0001574900000000, 0.0004421000000000 ] - [ -0.0004745300000000, 0.0041376900000000, -0.0019804600000000 ] - [ 0.0035899500000000, 0.0001065700000000, 0.0075898500000000 ] - [ -0.0022264600000000, -0.0019450200000000, 0.0003324000000000 ] - [ -0.0004369600000000, 0.0001213400000000, -0.0003793800000000 ] - [ 0.0002823600000000, -0.0007955300000000, 0.0010519500000000 ] - [ 0.0020079700000000, -0.0002309300000000, -0.0013721500000000 ] - [ -0.0015123600000000, 0.0000985500000000, 0.0004950300000000 ] - [ 0.0004647300000000, -0.0004109400000000, 0.0000346100000000 ] - [ 0.0023844600000000, 0.0008457100000000, 0.0015474100000000 ] - [ 0.0001525300000000, -0.0002883500000000, -0.0002673300000000 ] - [ -0.0015848500000000, -0.0003093700000000, 0.0000804400000000 ] - [ -0.0016131800000000, -0.0015778100000000, 0.0044427500000000 ] - [ -0.0006939100000000, 0.0003086200000000, 0.0002782800000000 ] - [ 0.0020481600000000, -0.0007295800000000, 0.0004243400000000 ] - [ 0.0112636500000000, 0.0007284800000000, 0.0001094300000000 ] - [ -0.0033120300000000, -0.0003364500000000, 0.0016549700000000 ] - [ -0.0062950900000000, 0.0035988700000000, -0.0056222600000000 ] - [ 0.0060726900000000, -0.0030838100000000, 0.0032103900000000 ] - [ -0.0006296100000000, -0.0002585300000000, 0.0000098700000000 ] - [ -0.0019887000000000, 0.0002839600000000, -0.0008998100000000 ] - [ 0.0008704400000000, -0.0004145500000000, -0.0000114400000000 ] - [ -0.0006301500000000, -0.0028511600000000, -0.0024503500000000 ] - [ -0.0044696000000000, 0.0000805500000000, -0.0003656100000000 ] - [ -0.0008892400000000, 0.0002459900000000, 0.0002921700000000 ] - [ 0.0022230100000000, -0.0032050900000000, 0.0001105000000000 ] - [ 0.0149159500000000, 0.0046360700000000, 0.0007613600000000 ] - [ 0.0115936100000000, 0.0008087100000000, -0.0022536900000000 ] - [ -0.0004405900000000, -0.0021469200000000, -0.0029122500000000 ] - [ -0.0004044000000000, 0.0003473900000000, 0.0004598500000000 ] - [ 0.0000391800000000, 0.0004514900000000, -0.0002150000000000 ] - [ -0.0024099700000000, 0.0008979800000000, -0.0008729200000000 ] - [ -0.0007742900000000, 0.0002973600000000, 0.0005611100000000 ] - [ 0.0010851600000000, 0.0006316200000000, 0.0025963500000000 ] - [ 0.0013911000000000, -0.0001969400000000, 0.0004681300000000 ]- atom: 2 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013800500000000, -0.0027785900000000, 0.0010649600000000 ] - [ 0.0999686700000000, 0.0014504000000000, -0.0097439400000000 ] - [ 0.0073567900000000, -0.0091173700000000, -0.0057676600000000 ] - [ -0.0257271700000000, -0.0027717900000000, -0.0071492800000000 ] - [ -0.0039189200000000, 0.0012319700000000, -0.0013941700000000 ] - [ -0.0078464500000000, -0.0091216700000000, 0.0076209000000000 ] - [ 0.0014777200000000, 0.0004023200000000, 0.0001296400000000 ] - [ 0.0084047700000000, -0.0041012200000000, -0.0067985300000000 ] - [ -0.0024826600000000, 0.0000777500000000, 0.0002959300000000 ] - [ -0.0011792700000000, 0.0005828900000000, -0.0010229600000000 ] - [ 0.0001782800000000, -0.0006518900000000, 0.0006182800000000 ] - [ 0.0042497300000000, -0.0011282000000000, -0.0019437400000000 ] - [ 0.0050360500000000, 0.0049257000000000, -0.0057920100000000 ] - [ -0.0044410400000000, -0.0010274500000000, -0.0020950900000000 ] - [ -0.0048586900000000, 0.0016839200000000, -0.0002289500000000 ] - [ -0.0012583500000000, 0.0072679400000000, 0.0047836400000000 ] - [ -0.0093537800000000, -0.0015841900000000, 0.0044557900000000 ] - [ -0.0195063500000000, 0.0040000800000000, -0.0076319400000000 ] - [ 0.0053774000000000, -0.0001833100000000, -0.0001425400000000 ] - [ -0.0074152300000000, 0.0215079200000000, -0.0081233500000000 ] - [ -0.0029722200000000, 0.0020011600000000, -0.0000289700000000 ] - [ -0.0010612000000000, 0.0162301200000000, 0.0230814500000000 ] - [ 0.0008300800000000, 0.0013180200000000, -0.0012796300000000 ] - [ -0.0027155400000000, -0.0011164200000000, -0.0012329500000000 ] - [ 0.0013801300000000, -0.0020078400000000, 0.0036956500000000 ] - [ -0.0011125700000000, -0.0001196200000000, 0.0000408600000000 ] - [ -0.0021155100000000, 0.0011605300000000, 0.0011015700000000 ] - [ 0.0005959300000000, -0.0002400300000000, 0.0036236200000000 ] - [ -0.0000512000000000, -0.0002929900000000, 0.0002383800000000 ] - [ -0.0016952700000000, 0.0003340200000000, 0.0007085400000000 ] - [ 0.0021005600000000, -0.0129283900000000, 0.0212817100000000 ] - [ 0.0018252700000000, -0.0019157500000000, 0.0001053900000000 ] - [ 0.0085954000000000, 0.0018672500000000, -0.0002194400000000 ] - [ -0.0163325600000000, -0.0040193300000000, 0.0004318600000000 ] - [ -0.0029716800000000, 0.0007179000000000, -0.0003696200000000 ] - [ 0.0068915300000000, -0.0012392000000000, -0.0000284800000000 ] - [ 0.0098883600000000, -0.0069499800000000, -0.0009691900000000 ] - [ -0.0127204300000000, 0.0019779500000000, -0.0019885000000000 ] - [ -0.0045035000000000, -0.0004534700000000, -0.0007383800000000 ] - [ -0.0019508400000000, 0.0001753000000000, 0.0013485600000000 ] - [ 0.0015646800000000, -0.0045869300000000, -0.0031821400000000 ] - [ 0.0019821600000000, -0.0001086200000000, -0.0003041800000000 ] - [ 0.0010835500000000, -0.0038688200000000, 0.0022003600000000 ] - [ -0.0033541100000000, -0.0000343000000000, -0.0082406900000000 ] - [ 0.0022966200000000, 0.0019355800000000, -0.0001305600000000 ] - [ 0.0005943900000000, -0.0002671800000000, 0.0007476600000000 ] - [ -0.0001456800000000, 0.0009343200000000, -0.0014332600000000 ] - [ -0.0019414700000000, 0.0002565300000000, 0.0011653700000000 ] - [ 0.0018099000000000, -0.0001732500000000, 0.0000999600000000 ] - [ 0.0001066800000000, 0.0001317300000000, -0.0002474600000000 ] - [ -0.0032874200000000, -0.0009140700000000, -0.0017213000000000 ] - [ 0.0000103200000000, 0.0001820000000000, -0.0001875100000000 ] - [ 0.0015541300000000, 0.0002924500000000, -0.0001079100000000 ] - [ 0.0016823400000000, 0.0015644600000000, -0.0044011000000000 ] - [ 0.0005565900000000, -0.0004146300000000, 0.0001589100000000 ] - [ -0.0011810500000000, 0.0006752400000000, -0.0002830600000000 ] - [ -0.0117960300000000, -0.0009289500000000, -0.0000609600000000 ] - [ 0.0030325400000000, 0.0002816600000000, -0.0022310900000000 ] - [ 0.0062829500000000, -0.0036242400000000, 0.0059198300000000 ] - [ -0.0062006100000000, 0.0032338200000000, -0.0028337300000000 ] - [ 0.0006695800000000, 0.0003748700000000, 0.0000369300000000 ] - [ 0.0019629900000000, -0.0001725900000000, 0.0008428300000000 ] - [ -0.0009036700000000, 0.0003062600000000, 0.0000630100000000 ] - [ 0.0005709000000000, 0.0026932300000000, 0.0023646400000000 ] - [ 0.0048267700000000, -0.0002396800000000, 0.0000660000000000 ] - [ 0.0011075900000000, -0.0004485000000000, -0.0003962000000000 ] - [ -0.0020404300000000, 0.0029521900000000, -0.0004206600000000 ] - [ -0.0152282100000000, -0.0049309300000000, -0.0004767300000000 ] - [ -0.0113687800000000, -0.0010638200000000, 0.0028473000000000 ] - [ 0.0000661200000000, 0.0019552900000000, 0.0031991600000000 ] - [ 0.0000122700000000, -0.0001615400000000, -0.0007576300000000 ] - [ -0.0002674900000000, -0.0002642500000000, 0.0001150500000000 ] - [ 0.0022086300000000, -0.0006292500000000, 0.0005695600000000 ] - [ 0.0010039000000000, -0.0000282100000000, -0.0002449000000000 ] - [ -0.0008469600000000, -0.0004591100000000, -0.0025023900000000 ] - [ -0.0010098700000000, 0.0003848400000000, -0.0001705300000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017702500000000, 0.0046506800000000, 0.0000900800000000 ] - [ -0.0027983300000000, -0.1069407500000000, 0.0043055400000000 ] - [ 0.0069200400000000, 0.0272324700000000, 0.0050615000000000 ] - [ 0.0084690400000000, -0.0083731600000000, 0.0052454900000000 ] - [ -0.0010529300000000, 0.0024029400000000, -0.0003555800000000 ] - [ 0.0044689400000000, -0.0028225600000000, -0.0046402800000000 ] - [ 0.0007809100000000, 0.0030101800000000, -0.0012911500000000 ] - [ 0.0041456400000000, -0.0063919200000000, 0.0055875800000000 ] - [ 0.0001755200000000, -0.0001916600000000, 0.0001554400000000 ] - [ -0.0001912200000000, -0.0009751000000000, -0.0004798400000000 ] - [ 0.0003343400000000, 0.0036684700000000, -0.0014171800000000 ] - [ -0.0015394300000000, 0.0013858000000000, 0.0027611400000000 ] - [ -0.0044312200000000, 0.0012140800000000, -0.0069757000000000 ] - [ 0.0023518600000000, -0.0051976600000000, 0.0007124600000000 ] - [ 0.0012792100000000, 0.0021300100000000, -0.0004241700000000 ] - [ -0.0091023800000000, 0.0084493400000000, 0.0096259500000000 ] - [ -0.0034113400000000, -0.0019839400000000, 0.0020145200000000 ] - [ -0.0018850900000000, -0.0012368300000000, 0.0010415100000000 ] - [ 0.0071511200000000, 0.0190228800000000, -0.0038794400000000 ] - [ -0.0222046600000000, 0.0021949600000000, -0.0161300100000000 ] - [ -0.0004239300000000, 0.0021921300000000, -0.0009402300000000 ] - [ -0.0210765500000000, -0.0041005700000000, 0.0107967900000000 ] - [ -0.0004046800000000, 0.0023688500000000, -0.0019322900000000 ] - [ 0.0006862300000000, 0.0030532000000000, 0.0007865300000000 ] - [ -0.0004794300000000, -0.0014930900000000, 0.0010975400000000 ] - [ -0.0005587900000000, 0.0003075900000000, 0.0000399900000000 ] - [ 0.0009375800000000, -0.0016919400000000, -0.0021015100000000 ] - [ 0.0004712200000000, -0.0061022500000000, -0.0000983200000000 ] - [ -0.0005601800000000, 0.0014394200000000, -0.0005341400000000 ] - [ -0.0003260300000000, 0.0012366300000000, 0.0005953900000000 ] - [ 0.0106740500000000, 0.0103412700000000, -0.0208219400000000 ] - [ -0.0042807000000000, 0.0098815900000000, 0.0016523900000000 ] - [ 0.0006418900000000, 0.0033540500000000, 0.0006500500000000 ] - [ 0.0037535500000000, 0.0213365500000000, -0.0013933200000000 ] - [ -0.0004903800000000, -0.0085417900000000, -0.0019972400000000 ] - [ -0.0012462200000000, 0.0001097400000000, -0.0005625400000000 ] - [ 0.0090500600000000, 0.0036985400000000, 0.0000942700000000 ] - [ 0.0024340500000000, 0.0040566600000000, 0.0003775100000000 ] - [ -0.0023027500000000, 0.0124083900000000, 0.0026958900000000 ] - [ -0.0002247300000000, -0.0066775900000000, 0.0018910400000000 ] - [ 0.0034899700000000, -0.0008669800000000, -0.0006058000000000 ] - [ -0.0003776900000000, -0.0016139200000000, 0.0001585100000000 ] - [ 0.0034457600000000, -0.0014556100000000, 0.0046785000000000 ] - [ 0.0017765600000000, 0.0049492700000000, -0.0024098400000000 ] - [ 0.0000868000000000, 0.0000316200000000, 0.0004513400000000 ] - [ 0.0005856800000000, -0.0024939400000000, 0.0005212900000000 ] - [ 0.0003818300000000, 0.0012874100000000, -0.0005799400000000 ] - [ 0.0007560700000000, -0.0013993400000000, 0.0004048400000000 ] - [ -0.0003352100000000, -0.0006059500000000, 0.0008844200000000 ] - [ 0.0003328800000000, -0.0008953900000000, 0.0002028800000000 ] - [ 0.0001651100000000, 0.0024318300000000, 0.0001563100000000 ] - [ -0.0006747800000000, 0.0019797800000000, 0.0004311300000000 ] - [ 0.0000831900000000, 0.0001594800000000, -0.0004128100000000 ] - [ -0.0016759500000000, -0.0014079000000000, 0.0045664000000000 ] - [ -0.0000077200000000, -0.0018135000000000, -0.0001140800000000 ] - [ 0.0023887100000000, -0.0031893500000000, -0.0002456300000000 ] - [ 0.0012814500000000, 0.0116237400000000, -0.0007836400000000 ] - [ 0.0014968900000000, 0.0003697400000000, -0.0012342300000000 ] - [ 0.0033789800000000, 0.0016264000000000, 0.0010211400000000 ] - [ 0.0011953500000000, -0.0102530000000000, 0.0065805000000000 ] - [ -0.0004294500000000, -0.0019923300000000, 0.0002919000000000 ] - [ -0.0002845400000000, 0.0011257700000000, -0.0009287200000000 ] - [ -0.0000390400000000, -0.0004487500000000, -0.0000817900000000 ] - [ -0.0031170500000000, -0.0006109300000000, -0.0028410100000000 ] - [ 0.0008466800000000, -0.0002518700000000, 0.0001652400000000 ] - [ -0.0004841400000000, -0.0021057000000000, 0.0007581400000000 ] - [ -0.0041460900000000, -0.0045834900000000, 0.0023094000000000 ] - [ 0.0035785000000000, 0.0108689600000000, -0.0019855200000000 ] - [ 0.0018375100000000, 0.0135037700000000, 0.0042029700000000 ] - [ -0.0022920500000000, -0.0006695200000000, -0.0024429000000000 ] - [ -0.0000987000000000, 0.0011723600000000, -0.0001063400000000 ] - [ 0.0000477300000000, -0.0008579100000000, 0.0001363400000000 ] - [ -0.0011586400000000, 0.0015646500000000, -0.0000873900000000 ] - [ 0.0004252700000000, -0.0014426500000000, -0.0011249900000000 ] - [ 0.0002460000000000, 0.0027640600000000, -0.0033381300000000 ] - [ -0.0002103800000000, -0.0049264600000000, 0.0000977900000000 ]- atom: 2 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019990800000000, -0.0047182200000000, -0.0005238900000000 ] - [ 0.0012796000000000, 0.1064173800000000, -0.0048512100000000 ] - [ -0.0064501000000000, -0.0269524700000000, -0.0045912100000000 ] - [ -0.0079042800000000, 0.0083027900000000, -0.0049600400000000 ] - [ 0.0004621000000000, -0.0024741200000000, 0.0000497600000000 ] - [ -0.0048330200000000, 0.0029050700000000, 0.0042844100000000 ] - [ -0.0003717000000000, -0.0033884300000000, 0.0012112800000000 ] - [ -0.0039621000000000, 0.0062986300000000, -0.0051956900000000 ] - [ 0.0000236100000000, 0.0002461200000000, -0.0005753200000000 ] - [ 0.0006135500000000, 0.0013477400000000, 0.0005843100000000 ] - [ -0.0006684800000000, -0.0036754000000000, 0.0017553800000000 ] - [ 0.0009318000000000, -0.0013040500000000, -0.0024694600000000 ] - [ 0.0050245500000000, -0.0012212500000000, 0.0066446100000000 ] - [ -0.0020056200000000, 0.0052273700000000, -0.0010652400000000 ] - [ -0.0017097100000000, -0.0017971100000000, 0.0003394200000000 ] - [ 0.0090156800000000, -0.0084392500000000, -0.0092939200000000 ] - [ 0.0036718000000000, 0.0025227300000000, -0.0014176200000000 ] - [ 0.0022951500000000, 0.0008516200000000, -0.0011878300000000 ] - [ -0.0072396900000000, -0.0189530900000000, 0.0040097100000000 ] - [ 0.0223748000000000, -0.0018752500000000, 0.0165813100000000 ] - [ 0.0005020400000000, -0.0019627500000000, 0.0006576200000000 ] - [ 0.0210697900000000, 0.0042545400000000, -0.0108798900000000 ] - [ 0.0000847100000000, -0.0027323900000000, 0.0021811900000000 ] - [ -0.0009131600000000, -0.0025417400000000, -0.0013940900000000 ] - [ 0.0002589400000000, 0.0009926600000000, -0.0004991500000000 ] - [ 0.0002277300000000, 0.0000534900000000, -0.0002669100000000 ] - [ -0.0008630700000000, 0.0014011400000000, 0.0021597200000000 ] - [ -0.0004199800000000, 0.0059392600000000, 0.0004439100000000 ] - [ 0.0004739200000000, -0.0017080300000000, 0.0002468600000000 ] - [ 0.0002452200000000, -0.0015092300000000, -0.0006609000000000 ] - [ -0.0101780900000000, -0.0099995100000000, 0.0207958500000000 ] - [ 0.0044665800000000, -0.0103521500000000, -0.0022845800000000 ] - [ -0.0008204300000000, -0.0035189300000000, -0.0010333000000000 ] - [ -0.0030642600000000, -0.0207310700000000, 0.0011334500000000 ] - [ 0.0002230400000000, 0.0086431200000000, 0.0026006300000000 ] - [ 0.0006527900000000, 0.0001933800000000, 0.0003448100000000 ] - [ -0.0082393500000000, -0.0036976300000000, -0.0002440700000000 ] - [ -0.0023297400000000, -0.0049832400000000, -0.0006340000000000 ] - [ 0.0021389400000000, -0.0123740100000000, -0.0026230000000000 ] - [ 0.0001760100000000, 0.0067171400000000, -0.0018762200000000 ] - [ -0.0033613700000000, 0.0010064200000000, 0.0010551400000000 ] - [ -0.0005069000000000, 0.0016762900000000, -0.0000118300000000 ] - [ -0.0028972800000000, 0.0017225100000000, -0.0044942200000000 ] - [ -0.0014835200000000, -0.0048697700000000, 0.0018403400000000 ] - [ -0.0000210900000000, -0.0000684200000000, -0.0002445900000000 ] - [ -0.0004444500000000, 0.0023633300000000, -0.0001552800000000 ] - [ -0.0002359200000000, -0.0011623100000000, 0.0002158100000000 ] - [ -0.0006906400000000, 0.0014226000000000, -0.0006210400000000 ] - [ 0.0006201900000000, 0.0005396700000000, -0.0002891700000000 ] - [ 0.0002475800000000, 0.0006146200000000, -0.0004121400000000 ] - [ -0.0010482100000000, -0.0025108200000000, -0.0003097700000000 ] - [ 0.0008293800000000, -0.0020979600000000, -0.0008892400000000 ] - [ -0.0001224000000000, -0.0001866100000000, 0.0003810400000000 ] - [ 0.0017073200000000, 0.0014041300000000, -0.0045328900000000 ] - [ -0.0001202600000000, 0.0017174400000000, 0.0005558700000000 ] - [ -0.0014850300000000, 0.0031407900000000, 0.0004091100000000 ] - [ -0.0018171500000000, -0.0118303900000000, 0.0008141300000000 ] - [ -0.0018033000000000, -0.0004559600000000, 0.0006399900000000 ] - [ -0.0034589600000000, -0.0015834000000000, -0.0008329600000000 ] - [ -0.0013407100000000, 0.0103155500000000, -0.0061115400000000 ] - [ 0.0004494700000000, 0.0021142700000000, -0.0002443800000000 ] - [ 0.0002546700000000, -0.0010186700000000, 0.0008818800000000 ] - [ 0.0000099900000000, 0.0003478500000000, 0.0001345500000000 ] - [ 0.0031094600000000, 0.0004143800000000, 0.0027628400000000 ] - [ -0.0004667000000000, 0.0000607000000000, -0.0004706700000000 ] - [ 0.0007146200000000, 0.0019297200000000, -0.0008657900000000 ] - [ 0.0044334200000000, 0.0043554600000000, -0.0026641400000000 ] - [ -0.0038601000000000, -0.0104319800000000, 0.0028499700000000 ] - [ -0.0021005100000000, -0.0137941300000000, -0.0041123800000000 ] - [ 0.0019049200000000, 0.0004913300000000, 0.0027336400000000 ] - [ -0.0002872600000000, -0.0009879800000000, -0.0001894400000000 ] - [ -0.0002665700000000, 0.0010621700000000, -0.0002387100000000 ] - [ 0.0009377500000000, -0.0012943500000000, -0.0002263600000000 ] - [ -0.0002146000000000, 0.0017152100000000, 0.0014515100000000 ] - [ -0.0000182400000000, -0.0026118600000000, 0.0034643200000000 ] - [ 0.0005919000000000, 0.0050852900000000, 0.0002296800000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007995200000000, 0.0018444300000000, -0.0044593300000000 ] - [ 0.0089020300000000, 0.0040085400000000, -0.0930901400000000 ] - [ 0.0056990200000000, 0.0078522600000000, -0.0089440100000000 ] - [ 0.0065524100000000, 0.0047351500000000, -0.0053713900000000 ] - [ 0.0000933600000000, -0.0003239700000000, -0.0008258500000000 ] - [ -0.0062019800000000, -0.0050746300000000, 0.0013046900000000 ] - [ 0.0000353300000000, 0.0010763400000000, 0.0011404500000000 ] - [ 0.0037880300000000, 0.0055296300000000, 0.0246887600000000 ] - [ -0.0015452100000000, 0.0007749300000000, 0.0032422900000000 ] - [ -0.0008512400000000, 0.0006993600000000, 0.0040749100000000 ] - [ -0.0002109400000000, -0.0005299200000000, 0.0025913400000000 ] - [ 0.0003857500000000, 0.0017680400000000, 0.0040500400000000 ] - [ 0.0095692000000000, -0.0081004000000000, 0.0081401100000000 ] - [ 0.0025515800000000, -0.0002113500000000, 0.0015928800000000 ] - [ -0.0003876700000000, -0.0002076300000000, -0.0008808700000000 ] - [ -0.0047093100000000, 0.0058016600000000, -0.0034140200000000 ] - [ 0.0011947100000000, 0.0000962800000000, -0.0009411200000000 ] - [ -0.0015794000000000, 0.0011018500000000, -0.0084120600000000 ] - [ -0.0005351600000000, -0.0036139100000000, -0.0003666800000000 ] - [ 0.0132980900000000, -0.0220080400000000, -0.0034010200000000 ] - [ -0.0020565400000000, 0.0011842200000000, -0.0019359900000000 ] - [ -0.0225807000000000, 0.0084100200000000, 0.0102983300000000 ] - [ -0.0014488200000000, -0.0011481800000000, 0.0022827800000000 ] - [ 0.0008441800000000, 0.0009788400000000, 0.0019267600000000 ] - [ 0.0017986100000000, -0.0040044500000000, 0.0094665700000000 ] - [ -0.0006447000000000, -0.0003820700000000, 0.0015039100000000 ] - [ -0.0016036700000000, -0.0005081400000000, 0.0028487200000000 ] - [ -0.0036215100000000, 0.0066652500000000, 0.0196629000000000 ] - [ 0.0003464800000000, -0.0004943100000000, 0.0014036300000000 ] - [ 0.0002575200000000, -0.0005690600000000, 0.0003570600000000 ] - [ -0.0191829600000000, -0.0228592300000000, 0.0009121300000000 ] - [ 0.0019311900000000, -0.0037105100000000, -0.0017670400000000 ] - [ 0.0001820000000000, 0.0001824100000000, 0.0025847900000000 ] - [ 0.0031515800000000, 0.0012507600000000, 0.0167324900000000 ] - [ 0.0007202900000000, 0.0018078300000000, 0.0031216100000000 ] - [ 0.0005887200000000, -0.0008098600000000, 0.0022983900000000 ] - [ -0.0024311800000000, 0.0012264300000000, 0.0049951700000000 ] - [ 0.0007845800000000, 0.0012584200000000, 0.0107108400000000 ] - [ 0.0014310700000000, 0.0019007900000000, 0.0108048000000000 ] - [ -0.0003231800000000, 0.0001019400000000, 0.0001506400000000 ] - [ 0.0045571700000000, -0.0023251200000000, -0.0008636000000000 ] - [ 0.0002389000000000, -0.0003395100000000, -0.0002310800000000 ] - [ -0.0010206600000000, 0.0044034500000000, -0.0015046000000000 ] - [ 0.0058822500000000, 0.0013692500000000, -0.0101423300000000 ] - [ 0.0004820700000000, 0.0006678400000000, -0.0008360300000000 ] - [ 0.0002634400000000, 0.0001073400000000, -0.0012973400000000 ] - [ -0.0001907200000000, 0.0017836700000000, -0.0030507800000000 ] - [ 0.0007997800000000, -0.0005290200000000, -0.0021868300000000 ] - [ 0.0005247900000000, 0.0004252000000000, -0.0018366800000000 ] - [ 0.0000083600000000, 0.0000833800000000, -0.0017925500000000 ] - [ -0.0028543000000000, -0.0005651000000000, -0.0088450100000000 ] - [ 0.0014765800000000, -0.0001602000000000, -0.0072339100000000 ] - [ 0.0002112500000000, -0.0000629700000000, -0.0010063600000000 ] - [ 0.0041656400000000, 0.0028168200000000, -0.0007835600000000 ] - [ -0.0003289800000000, 0.0002290600000000, 0.0001013100000000 ] - [ -0.0003343800000000, 0.0014006900000000, 0.0001262200000000 ] - [ 0.0008403100000000, 0.0021409000000000, 0.0072937400000000 ] - [ -0.0006389700000000, 0.0001630900000000, 0.0008049900000000 ] - [ -0.0053293400000000, 0.0002916000000000, 0.0023854900000000 ] - [ 0.0003833300000000, 0.0078091600000000, 0.0032559600000000 ] - [ -0.0003350200000000, 0.0000545800000000, 0.0008893000000000 ] - [ -0.0000328500000000, -0.0001122400000000, -0.0003104600000000 ] - [ 0.0001417500000000, -0.0008634000000000, -0.0019607200000000 ] - [ -0.0020779500000000, -0.0016430300000000, 0.0010639900000000 ] - [ 0.0000318700000000, 0.0000792400000000, 0.0010964100000000 ] - [ 0.0000296200000000, -0.0012205200000000, 0.0016172900000000 ] - [ 0.0007216000000000, 0.0022430900000000, 0.0009283200000000 ] - [ 0.0004468300000000, -0.0019192700000000, 0.0109565700000000 ] - [ -0.0030387900000000, 0.0035390100000000, 0.0067577800000000 ] - [ -0.0026112400000000, -0.0025707100000000, 0.0003823400000000 ] - [ -0.0000115000000000, -0.0002170600000000, -0.0045764600000000 ] - [ -0.0011967100000000, 0.0002988700000000, -0.0017889700000000 ] - [ 0.0001729200000000, 0.0004575900000000, -0.0014597100000000 ] - [ 0.0002535200000000, 0.0001560700000000, 0.0001184900000000 ] - [ 0.0028430400000000, -0.0046631400000000, -0.0049498500000000 ] - [ 0.0005353100000000, 0.0009716800000000, -0.0001988500000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009833800000000, -0.0018972500000000, 0.0040548600000000 ] - [ -0.0098176100000000, -0.0051527800000000, 0.0932941000000000 ] - [ -0.0053727200000000, -0.0078903500000000, 0.0092818800000000 ] - [ -0.0059649400000000, -0.0048031700000000, 0.0056343200000000 ] - [ -0.0006933400000000, 0.0002676300000000, 0.0005129900000000 ] - [ 0.0058425500000000, 0.0050619400000000, -0.0017158900000000 ] - [ 0.0003999500000000, -0.0014265600000000, -0.0012556300000000 ] - [ -0.0035170100000000, -0.0055102600000000, -0.0240789100000000 ] - [ 0.0017216700000000, -0.0007028900000000, -0.0036679200000000 ] - [ 0.0012953700000000, -0.0003641600000000, -0.0040015400000000 ] - [ -0.0001330900000000, 0.0005415500000000, -0.0022389200000000 ] - [ -0.0010080600000000, -0.0017371200000000, -0.0037434000000000 ] - [ -0.0090512700000000, 0.0082574200000000, -0.0084977200000000 ] - [ -0.0022131700000000, 0.0001966200000000, -0.0019300900000000 ] - [ -0.0000397800000000, 0.0005565900000000, 0.0007998400000000 ] - [ 0.0045166600000000, -0.0057632300000000, 0.0039212400000000 ] - [ -0.0009691200000000, 0.0004309900000000, 0.0015650100000000 ] - [ 0.0019747100000000, -0.0014736600000000, 0.0082748600000000 ] - [ 0.0005211800000000, 0.0039565800000000, 0.0004034400000000 ] - [ -0.0133665600000000, 0.0221498100000000, 0.0035581000000000 ] - [ 0.0021310100000000, -0.0009336700000000, 0.0016469500000000 ] - [ 0.0224646000000000, -0.0080065300000000, -0.0103883500000000 ] - [ 0.0011049500000000, 0.0007931400000000, -0.0020820900000000 ] - [ -0.0010739500000000, -0.0004521600000000, -0.0025392100000000 ] - [ -0.0020602400000000, 0.0034404900000000, -0.0088166900000000 ] - [ 0.0002983800000000, 0.0007266500000000, -0.0017374900000000 ] - [ 0.0017098400000000, 0.0002525100000000, -0.0027940600000000 ] - [ 0.0037560000000000, -0.0069204700000000, -0.0196025100000000 ] - [ -0.0004217000000000, 0.0002403100000000, -0.0016741000000000 ] - [ -0.0003421700000000, 0.0002988000000000, -0.0004120600000000 ] - [ 0.0197105100000000, 0.0234987400000000, -0.0006280000000000 ] - [ -0.0017079200000000, 0.0032126900000000, 0.0011753900000000 ] - [ -0.0003329600000000, -0.0003210500000000, -0.0029746400000000 ] - [ -0.0032919700000000, -0.0013748400000000, -0.0170150300000000 ] - [ -0.0010213700000000, -0.0017585300000000, -0.0025446900000000 ] - [ -0.0011843400000000, 0.0011054000000000, -0.0025260100000000 ] - [ 0.0033355000000000, -0.0011762900000000, -0.0051237400000000 ] - [ -0.0008534700000000, -0.0013106000000000, -0.0111121100000000 ] - [ -0.0015605600000000, -0.0018477400000000, -0.0107936100000000 ] - [ 0.0002788800000000, -0.0001026400000000, -0.0000886200000000 ] - [ -0.0044247300000000, 0.0024275100000000, 0.0013195400000000 ] - [ -0.0011199200000000, 0.0003891400000000, 0.0003827100000000 ] - [ 0.0016088600000000, -0.0041268600000000, 0.0017474500000000 ] - [ -0.0055041000000000, -0.0013029600000000, 0.0094801000000000 ] - [ -0.0004156000000000, -0.0006912600000000, 0.0010557600000000 ] - [ -0.0001150700000000, -0.0002507800000000, 0.0016740200000000 ] - [ 0.0003564300000000, -0.0016211900000000, 0.0026849200000000 ] - [ -0.0007335600000000, 0.0005653100000000, 0.0019905300000000 ] - [ -0.0002398300000000, -0.0005082000000000, 0.0024406700000000 ] - [ 0.0005751500000000, -0.0003568000000000, 0.0015843000000000 ] - [ 0.0019857600000000, 0.0005289900000000, 0.0087310900000000 ] - [ -0.0013578600000000, 0.0000456300000000, 0.0068142700000000 ] - [ -0.0002479200000000, 0.0000440400000000, 0.0009684500000000 ] - [ -0.0041548000000000, -0.0028670500000000, 0.0007967300000000 ] - [ 0.0001939700000000, -0.0003360700000000, 0.0003293900000000 ] - [ 0.0012125700000000, -0.0014697600000000, 0.0000070000000000 ] - [ -0.0012497300000000, -0.0021392400000000, -0.0082626100000000 ] - [ 0.0003528600000000, -0.0002402100000000, -0.0014138400000000 ] - [ 0.0053008500000000, -0.0002623900000000, -0.0022116100000000 ] - [ -0.0005303400000000, -0.0077266500000000, -0.0029383300000000 ] - [ 0.0003652300000000, 0.0000560000000000, -0.0008443500000000 ] - [ 0.0000049300000000, 0.0002230900000000, 0.0002701600000000 ] - [ -0.0001706000000000, 0.0007461800000000, 0.0020139700000000 ] - [ 0.0020385700000000, 0.0014575100000000, -0.0012140800000000 ] - [ 0.0003575200000000, -0.0002687200000000, -0.0013966600000000 ] - [ 0.0001917600000000, 0.0010250200000000, -0.0017172200000000 ] - [ -0.0005181600000000, -0.0025195100000000, -0.0012307300000000 ] - [ -0.0007431100000000, 0.0021792700000000, -0.0100757600000000 ] - [ 0.0033006400000000, -0.0037961000000000, -0.0059136100000000 ] - [ 0.0022177800000000, 0.0023729700000000, -0.0000743700000000 ] - [ -0.0003484600000000, 0.0004044300000000, 0.0042520100000000 ] - [ 0.0009841600000000, -0.0001134100000000, 0.0016868700000000 ] - [ -0.0004018200000000, -0.0001868200000000, 0.0011407300000000 ] - [ -0.0000367200000000, 0.0001137500000000, 0.0001890900000000 ] - [ -0.0026631900000000, 0.0049300000000000, 0.0051018900000000 ] - [ -0.0001525600000000, -0.0007867700000000, 0.0004915800000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081573700000000, -0.0021469000000000, 0.0009771700000000 ] - [ -0.0074073300000000, 0.0065228000000000, 0.0055992800000000 ] - [ -0.0934395300000000, -0.0045953600000000, 0.0084977100000000 ] - [ 0.0109405200000000, -0.0134137600000000, 0.0003461100000000 ] - [ 0.0065758800000000, 0.0044935300000000, 0.0037387100000000 ] - [ 0.0019553800000000, 0.0002536300000000, -0.0007186100000000 ] - [ 0.0078747700000000, -0.0047979200000000, -0.0060528100000000 ] - [ -0.0101388500000000, -0.0005665800000000, -0.0021677600000000 ] - [ 0.0036385400000000, -0.0004750700000000, -0.0006853700000000 ] - [ -0.0001458100000000, 0.0006767500000000, 0.0000918400000000 ] - [ -0.0040343700000000, 0.0006683100000000, 0.0024432800000000 ] - [ -0.0009229600000000, -0.0008091000000000, 0.0006537900000000 ] - [ 0.0022592400000000, 0.0022670600000000, 0.0016918900000000 ] - [ 0.0014489900000000, 0.0003390800000000, -0.0004116300000000 ] - [ 0.0044117400000000, -0.0020083500000000, -0.0024458300000000 ] - [ -0.0055052900000000, 0.0034488700000000, -0.0025535900000000 ] - [ 0.0015606500000000, 0.0005871800000000, 0.0005933700000000 ] - [ 0.0037289700000000, -0.0008729300000000, 0.0003390500000000 ] - [ -0.0010339300000000, -0.0136161100000000, -0.0039370700000000 ] - [ -0.0027880200000000, -0.0005683300000000, 0.0002134400000000 ] - [ 0.0074663800000000, -0.0000161400000000, 0.0008124100000000 ] - [ 0.0154332500000000, 0.0098364700000000, -0.0057044000000000 ] - [ -0.0097109900000000, 0.0033752000000000, -0.0025636500000000 ] - [ 0.0110622600000000, 0.0042871500000000, 0.0120491600000000 ] - [ -0.0004700500000000, 0.0003339800000000, -0.0019216000000000 ] - [ 0.0008515100000000, 0.0000899500000000, 0.0001001800000000 ] - [ 0.0001000400000000, -0.0023447300000000, 0.0010007800000000 ] - [ -0.0004277700000000, -0.0001504000000000, -0.0000191600000000 ] - [ 0.0026205700000000, -0.0002845800000000, 0.0005820200000000 ] - [ 0.0014889100000000, 0.0000853100000000, -0.0012217800000000 ] - [ -0.0108100300000000, 0.0033089200000000, -0.0115415700000000 ] - [ 0.0001403900000000, -0.0035768900000000, 0.0164152300000000 ] - [ -0.0024255200000000, 0.0001997200000000, 0.0003703400000000 ] - [ 0.0156335200000000, -0.0050091200000000, -0.0010757300000000 ] - [ 0.0062789300000000, 0.0019219400000000, -0.0000407600000000 ] - [ -0.0045055600000000, 0.0008516500000000, -0.0002398700000000 ] - [ 0.0010165200000000, 0.0009649200000000, -0.0003420500000000 ] - [ 0.0033623200000000, 0.0034322100000000, -0.0000275500000000 ] - [ -0.0035796100000000, -0.0027160600000000, -0.0017589000000000 ] - [ 0.0070667800000000, 0.0029472600000000, 0.0059493500000000 ] - [ -0.0070725000000000, -0.0005385500000000, 0.0024159300000000 ] - [ -0.0067957100000000, -0.0002169100000000, -0.0010620600000000 ] - [ 0.0027177200000000, -0.0002185500000000, 0.0002513800000000 ] - [ -0.0007807100000000, -0.0029685900000000, 0.0030839200000000 ] - [ -0.0037868300000000, -0.0004357800000000, -0.0005575600000000 ] - [ 0.0006290000000000, -0.0048392900000000, -0.0059759500000000 ] - [ -0.0004911400000000, -0.0005373900000000, 0.0003778400000000 ] - [ 0.0031440600000000, -0.0006918500000000, 0.0008859500000000 ] - [ -0.0020419700000000, 0.0003846600000000, -0.0031940500000000 ] - [ -0.0006367100000000, 0.0003657000000000, 0.0002069100000000 ] - [ 0.0005674600000000, 0.0001846900000000, 0.0004912900000000 ] - [ 0.0011969700000000, 0.0005613700000000, 0.0004500000000000 ] - [ -0.0008669500000000, -0.0000581600000000, 0.0004328300000000 ] - [ 0.0024780800000000, -0.0003300700000000, 0.0013616800000000 ] - [ -0.0026724300000000, -0.0002101000000000, 0.0005373900000000 ] - [ -0.0017680700000000, -0.0006433200000000, -0.0027685100000000 ] - [ 0.0024929000000000, -0.0009224200000000, 0.0021526300000000 ] - [ -0.0011257600000000, -0.0010081300000000, 0.0005114700000000 ] - [ -0.0026986200000000, -0.0002146400000000, 0.0000338500000000 ] - [ 0.0127703700000000, -0.0048214100000000, 0.0011825700000000 ] - [ 0.0114931000000000, 0.0031852300000000, -0.0044869200000000 ] - [ -0.0009119200000000, 0.0005638900000000, -0.0004076100000000 ] - [ 0.0008851200000000, -0.0001982800000000, 0.0008312700000000 ] - [ -0.0003011100000000, 0.0006031200000000, -0.0004887100000000 ] - [ -0.0018876700000000, -0.0000867500000000, -0.0002259200000000 ] - [ -0.0041367700000000, -0.0005819200000000, 0.0003559000000000 ] - [ -0.0020950700000000, 0.0021638800000000, 0.0015259600000000 ] - [ 0.0227753800000000, 0.0194509200000000, -0.0100188100000000 ] - [ 0.0025114900000000, 0.0008432800000000, -0.0003236100000000 ] - [ 0.0073262700000000, -0.0028558100000000, -0.0030148500000000 ] - [ -0.0009404200000000, 0.0001389600000000, 0.0003733300000000 ] - [ -0.0015339000000000, -0.0004351900000000, -0.0003544900000000 ] - [ -0.0007375800000000, 0.0007149600000000, -0.0004283100000000 ] - [ 0.0001112200000000, -0.0005458100000000, 0.0009766900000000 ] - [ 0.0010519100000000, -0.0003551300000000, 0.0010541700000000 ] - [ 0.0034029700000000, 0.0016298400000000, -0.0032209900000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0083041900000000, 0.0021136400000000, -0.0014201700000000 ] - [ 0.0070061500000000, -0.0068455700000000, -0.0054724800000000 ] - [ 0.0939522400000000, 0.0053489300000000, -0.0082882500000000 ] - [ -0.0102755100000000, 0.0131774300000000, -0.0000371900000000 ] - [ -0.0071408400000000, -0.0045040300000000, -0.0040156400000000 ] - [ -0.0022838700000000, -0.0002623100000000, 0.0003567600000000 ] - [ -0.0074392000000000, 0.0045050500000000, 0.0059920900000000 ] - [ 0.0102912000000000, 0.0005272600000000, 0.0025435500000000 ] - [ -0.0034374800000000, 0.0005222900000000, 0.0003000500000000 ] - [ 0.0005614200000000, -0.0003266500000000, 0.0000137800000000 ] - [ 0.0036560600000000, -0.0006637500000000, -0.0020626500000000 ] - [ 0.0003290900000000, 0.0008665100000000, -0.0003417600000000 ] - [ -0.0016072600000000, -0.0021755500000000, -0.0020005100000000 ] - [ -0.0010979300000000, -0.0003363200000000, 0.0000540100000000 ] - [ -0.0048107800000000, 0.0023488700000000, 0.0023192100000000 ] - [ 0.0052778300000000, -0.0033711300000000, 0.0029488100000000 ] - [ -0.0013216000000000, -0.0000723400000000, 0.0000159900000000 ] - [ -0.0033822000000000, 0.0004931400000000, -0.0005757400000000 ] - [ 0.0009971500000000, 0.0138521600000000, 0.0039954000000000 ] - [ 0.0026935800000000, 0.0008289000000000, 0.0000612600000000 ] - [ -0.0073856600000000, 0.0002815100000000, -0.0011010400000000 ] - [ -0.0152720700000000, -0.0096508200000000, 0.0056640900000000 ] - [ 0.0093009900000000, -0.0037401500000000, 0.0027428900000000 ] - [ -0.0112613400000000, -0.0037611500000000, -0.0125319100000000 ] - [ 0.0002351200000000, -0.0008491400000000, 0.0025229300000000 ] - [ -0.0011787900000000, 0.0002701400000000, -0.0003175100000000 ] - [ -0.0000179800000000, 0.0020590800000000, -0.0009309100000000 ] - [ 0.0004952700000000, -0.0001057900000000, 0.0003028100000000 ] - [ -0.0026810300000000, 0.0000203000000000, -0.0008412000000000 ] - [ -0.0015721700000000, -0.0003608100000000, 0.0011581100000000 ] - [ 0.0110170500000000, -0.0028448300000000, 0.0117889900000000 ] - [ 0.0001757400000000, 0.0030349400000000, -0.0170325200000000 ] - [ 0.0022680700000000, -0.0003301700000000, -0.0007348700000000 ] - [ -0.0156452100000000, 0.0048223000000000, 0.0008704400000000 ] - [ -0.0068908600000000, -0.0015179400000000, 0.0004409500000000 ] - [ 0.0039088900000000, -0.0005522700000000, 0.0000439000000000 ] - [ -0.0001305900000000, -0.0009093400000000, 0.0001979400000000 ] - [ -0.0034801300000000, -0.0033163400000000, -0.0004166100000000 ] - [ 0.0035799200000000, 0.0027502900000000, 0.0017131400000000 ] - [ -0.0071829300000000, -0.0028905000000000, -0.0058974300000000 ] - [ 0.0072199900000000, 0.0006727000000000, -0.0020072300000000 ] - [ 0.0058972600000000, 0.0002650100000000, 0.0011788800000000 ] - [ -0.0021181400000000, 0.0004925600000000, -0.0000390900000000 ] - [ 0.0010374800000000, 0.0030305700000000, -0.0036578800000000 ] - [ 0.0038354700000000, 0.0003970700000000, 0.0007582100000000 ] - [ -0.0004483500000000, 0.0046732100000000, 0.0062984500000000 ] - [ 0.0006315300000000, 0.0006679100000000, -0.0007463500000000 ] - [ -0.0030539000000000, 0.0007142300000000, -0.0010908100000000 ] - [ 0.0023350200000000, -0.0004529100000000, 0.0037721600000000 ] - [ 0.0012087300000000, -0.0006426200000000, -0.0004259700000000 ] - [ -0.0014429200000000, -0.0002389600000000, -0.0006359100000000 ] - [ -0.0010544800000000, -0.0006583700000000, -0.0008845700000000 ] - [ 0.0008301300000000, 0.0000354900000000, -0.0004670900000000 ] - [ -0.0024172900000000, 0.0003036900000000, -0.0013250700000000 ] - [ 0.0025246100000000, 0.0001054000000000, -0.0001067900000000 ] - [ 0.0026068300000000, 0.0005957800000000, 0.0029004500000000 ] - [ -0.0030628100000000, 0.0006239800000000, -0.0019492600000000 ] - [ 0.0008370100000000, 0.0009318100000000, -0.0011064100000000 ] - [ 0.0026117900000000, 0.0002437700000000, 0.0001946300000000 ] - [ -0.0129852600000000, 0.0049621300000000, -0.0009972100000000 ] - [ -0.0110311800000000, -0.0028035200000000, 0.0042825200000000 ] - [ 0.0008804300000000, -0.0004473500000000, 0.0003572900000000 ] - [ -0.0009148300000000, 0.0000881900000000, -0.0007863900000000 ] - [ 0.0003260900000000, -0.0007090200000000, 0.0004372500000000 ] - [ 0.0022581300000000, -0.0000958100000000, -0.0000706700000000 ] - [ 0.0043562300000000, 0.0003641100000000, -0.0004483300000000 ] - [ 0.0022856200000000, -0.0024185400000000, -0.0018305300000000 ] - [ -0.0234924900000000, -0.0207218800000000, 0.0108365800000000 ] - [ -0.0027210700000000, -0.0010379700000000, 0.0004260700000000 ] - [ -0.0075369300000000, 0.0024576600000000, 0.0035257600000000 ] - [ 0.0005469300000000, 0.0000444100000000, -0.0006775000000000 ] - [ 0.0012985500000000, 0.0006222100000000, 0.0002424300000000 ] - [ 0.0005204800000000, -0.0004392400000000, 0.0001076100000000 ] - [ 0.0001092600000000, 0.0008137500000000, -0.0006570700000000 ] - [ -0.0008225500000000, 0.0005414900000000, -0.0009460700000000 ] - [ -0.0030015300000000, -0.0014167800000000, 0.0035091900000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0076404700000000, 0.0020578300000000, -0.0017501500000000 ] - [ 0.0088390400000000, 0.0267635900000000, 0.0078560000000000 ] - [ -0.0041746300000000, -0.1423684000000000, 0.0078430600000000 ] - [ -0.0167220500000000, 0.0118478100000000, -0.0035480100000000 ] - [ 0.0036422000000000, 0.0010662900000000, 0.0025784400000000 ] - [ -0.0004329600000000, 0.0073723000000000, 0.0007020200000000 ] - [ -0.0088776500000000, -0.0030441400000000, 0.0050218200000000 ] - [ -0.0004887700000000, 0.0083063700000000, -0.0147217300000000 ] - [ -0.0001057000000000, -0.0009151300000000, -0.0015976100000000 ] - [ 0.0008690200000000, 0.0038478700000000, 0.0005945800000000 ] - [ 0.0004864900000000, -0.0049209800000000, 0.0009364100000000 ] - [ -0.0017570100000000, 0.0034400200000000, 0.0004699000000000 ] - [ 0.0013078900000000, -0.0027389400000000, 0.0006312800000000 ] - [ -0.0001656300000000, 0.0023218600000000, 0.0003563600000000 ] - [ -0.0012249200000000, -0.0050351600000000, -0.0002588100000000 ] - [ 0.0022873900000000, 0.0075851600000000, -0.0032275400000000 ] - [ -0.0008023200000000, 0.0045598700000000, 0.0006835400000000 ] - [ 0.0019898400000000, -0.0014655800000000, 0.0031684300000000 ] - [ -0.0103302600000000, 0.0315229600000000, 0.0000271900000000 ] - [ 0.0017636000000000, 0.0090311400000000, 0.0002876700000000 ] - [ 0.0004227500000000, -0.0051083900000000, 0.0014851500000000 ] - [ 0.0205642300000000, 0.0070825700000000, -0.0073977100000000 ] - [ 0.0112134300000000, 0.0063931700000000, 0.0130941200000000 ] - [ -0.0050425400000000, -0.0138470800000000, -0.0062200500000000 ] - [ 0.0013145200000000, 0.0024175700000000, -0.0025223400000000 ] - [ 0.0003172800000000, 0.0018049400000000, 0.0005905400000000 ] - [ -0.0009332600000000, 0.0007220200000000, 0.0007413100000000 ] - [ -0.0010263100000000, 0.0038102300000000, 0.0011025200000000 ] - [ -0.0010739600000000, -0.0017040300000000, -0.0015575100000000 ] - [ 0.0002672800000000, 0.0015470100000000, -0.0005291200000000 ] - [ 0.0053947100000000, -0.0051224700000000, 0.0246195200000000 ] - [ -0.0021328700000000, -0.0104678500000000, -0.0228926700000000 ] - [ 0.0007204200000000, -0.0026783600000000, -0.0022985500000000 ] - [ -0.0032120300000000, 0.0150982300000000, 0.0033222200000000 ] - [ 0.0045408900000000, 0.0045082300000000, 0.0067875000000000 ] - [ 0.0006439800000000, 0.0033259200000000, -0.0010268100000000 ] - [ 0.0000929500000000, -0.0058433900000000, -0.0006914800000000 ] - [ -0.0022633700000000, -0.0116742700000000, 0.0012911900000000 ] - [ -0.0067357300000000, -0.0031311400000000, -0.0012887200000000 ] - [ 0.0000899600000000, -0.0000250800000000, -0.0081487900000000 ] - [ -0.0046549700000000, 0.0048987000000000, 0.0018874600000000 ] - [ 0.0006821900000000, 0.0045569900000000, -0.0000998900000000 ] - [ -0.0030495200000000, -0.0047550300000000, -0.0005732300000000 ] - [ -0.0040909100000000, -0.0048013200000000, 0.0038127300000000 ] - [ -0.0000719100000000, -0.0024546700000000, -0.0007131100000000 ] - [ -0.0043615700000000, 0.0042834000000000, -0.0049297700000000 ] - [ -0.0006984500000000, -0.0030699200000000, 0.0002111100000000 ] - [ -0.0018418000000000, -0.0017435300000000, -0.0048720000000000 ] - [ 0.0016185800000000, 0.0027430400000000, 0.0019565100000000 ] - [ 0.0004720600000000, -0.0007150400000000, -0.0005323000000000 ] - [ -0.0012722000000000, -0.0031731300000000, 0.0011196000000000 ] - [ 0.0015046100000000, -0.0017861100000000, 0.0008627400000000 ] - [ -0.0003833100000000, -0.0012051300000000, -0.0001554600000000 ] - [ 0.0005333200000000, 0.0035630200000000, -0.0048262500000000 ] - [ 0.0000985700000000, 0.0008132100000000, 0.0021317500000000 ] - [ 0.0015169400000000, 0.0041183900000000, 0.0043723100000000 ] - [ -0.0033406200000000, 0.0002833700000000, -0.0059710900000000 ] - [ -0.0008610000000000, -0.0025056900000000, -0.0006942800000000 ] - [ -0.0005432500000000, 0.0006378300000000, -0.0015602400000000 ] - [ -0.0037794500000000, 0.0196524600000000, 0.0060967300000000 ] - [ 0.0003701300000000, 0.0027843300000000, -0.0004635200000000 ] - [ 0.0008031600000000, -0.0012543200000000, 0.0013881000000000 ] - [ -0.0004409100000000, 0.0018684200000000, 0.0008563900000000 ] - [ -0.0001045500000000, -0.0020125300000000, 0.0000930000000000 ] - [ 0.0014848300000000, -0.0030448700000000, -0.0007782400000000 ] - [ 0.0016222800000000, 0.0033461800000000, -0.0019740600000000 ] - [ 0.0056379300000000, -0.0058383600000000, -0.0017083100000000 ] - [ 0.0195880200000000, 0.0342950200000000, -0.0121843900000000 ] - [ 0.0009928400000000, -0.0078405600000000, 0.0003369600000000 ] - [ 0.0006312700000000, 0.0114431700000000, 0.0045953900000000 ] - [ -0.0005216400000000, -0.0001239600000000, 0.0009937100000000 ] - [ 0.0008142700000000, 0.0021242500000000, 0.0009873500000000 ] - [ 0.0005861600000000, -0.0001226300000000, 0.0001111900000000 ] - [ -0.0003620200000000, -0.0003775100000000, 0.0007067400000000 ] - [ 0.0007970900000000, -0.0027119100000000, 0.0007844100000000 ] - [ -0.0010016400000000, 0.0017818500000000, 0.0042187700000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0074307900000000, -0.0021124800000000, 0.0013164700000000 ] - [ -0.0093870700000000, -0.0274200800000000, -0.0078884300000000 ] - [ 0.0057638800000000, 0.1441179500000000, -0.0077133500000000 ] - [ 0.0174446700000000, -0.0119545300000000, 0.0038692400000000 ] - [ -0.0042239600000000, -0.0011471600000000, -0.0028925700000000 ] - [ 0.0000822900000000, -0.0073819900000000, -0.0010533900000000 ] - [ 0.0092852700000000, 0.0026840000000000, -0.0051148200000000 ] - [ 0.0007017200000000, -0.0083649300000000, 0.0152250700000000 ] - [ 0.0002911800000000, 0.0009804600000000, 0.0011957800000000 ] - [ -0.0004421100000000, -0.0034969800000000, -0.0004767300000000 ] - [ -0.0008461500000000, 0.0048985600000000, -0.0005519400000000 ] - [ 0.0011522700000000, -0.0033808000000000, -0.0001568400000000 ] - [ -0.0006593000000000, 0.0028459000000000, -0.0009187000000000 ] - [ 0.0005100300000000, -0.0023051000000000, -0.0007133900000000 ] - [ 0.0008029900000000, 0.0053887500000000, 0.0001494400000000 ] - [ -0.0024461200000000, -0.0075201600000000, 0.0035972800000000 ] - [ 0.0010508800000000, -0.0040480200000000, -0.0000838800000000 ] - [ -0.0016604600000000, 0.0011234000000000, -0.0034251100000000 ] - [ 0.0099738700000000, -0.0308564000000000, 0.0000473400000000 ] - [ -0.0018012200000000, -0.0087566000000000, -0.0000073500000000 ] - [ -0.0003607200000000, 0.0053798900000000, -0.0017608800000000 ] - [ -0.0205938300000000, -0.0068658900000000, 0.0073950300000000 ] - [ -0.0114999700000000, -0.0067102300000000, -0.0127592800000000 ] - [ 0.0047563700000000, 0.0143037000000000, 0.0055449800000000 ] - [ -0.0015580400000000, -0.0029348600000000, 0.0031423700000000 ] - [ -0.0006508700000000, -0.0014534400000000, -0.0008155800000000 ] - [ 0.0010299600000000, -0.0009855200000000, -0.0006757500000000 ] - [ 0.0011072800000000, -0.0040734600000000, -0.0008274200000000 ] - [ 0.0010007500000000, 0.0014378800000000, 0.0012973200000000 ] - [ -0.0003547100000000, -0.0018316800000000, 0.0004722900000000 ] - [ -0.0051302500000000, 0.0056349600000000, -0.0245507400000000 ] - [ 0.0024123300000000, 0.0097276700000000, 0.0222111900000000 ] - [ -0.0008711200000000, 0.0025356700000000, 0.0019434700000000 ] - [ 0.0036545400000000, -0.0162391000000000, -0.0040745100000000 ] - [ -0.0051421800000000, -0.0039213300000000, -0.0063115900000000 ] - [ -0.0012245000000000, -0.0030583000000000, 0.0008248300000000 ] - [ 0.0007649100000000, 0.0058926400000000, 0.0005643600000000 ] - [ 0.0021305500000000, 0.0117494300000000, -0.0017198900000000 ] - [ 0.0067999700000000, 0.0031576000000000, 0.0012644500000000 ] - [ -0.0003075700000000, 0.0005061500000000, 0.0083700500000000 ] - [ 0.0048143900000000, -0.0048117100000000, -0.0014582700000000 ] - [ -0.0015409100000000, -0.0044974100000000, 0.0002457500000000 ] - [ 0.0036028100000000, 0.0050288300000000, 0.0007592100000000 ] - [ 0.0043767600000000, 0.0048733200000000, -0.0044133300000000 ] - [ 0.0001456100000000, 0.0024287300000000, 0.0009202300000000 ] - [ 0.0044900500000000, -0.0043794800000000, 0.0052790500000000 ] - [ 0.0008469400000000, 0.0032081600000000, -0.0005827100000000 ] - [ 0.0019096500000000, 0.0017643000000000, 0.0046340400000000 ] - [ -0.0013226000000000, -0.0028073900000000, -0.0013365000000000 ] - [ 0.0001066900000000, 0.0004416800000000, 0.0003117800000000 ] - [ 0.0003968000000000, 0.0031209500000000, -0.0012636600000000 ] - [ -0.0013765200000000, 0.0016782600000000, -0.0013042200000000 ] - [ 0.0003461800000000, 0.0011837200000000, 0.0001184400000000 ] - [ -0.0004729200000000, -0.0035992800000000, 0.0048792000000000 ] - [ -0.0002339200000000, -0.0009082800000000, -0.0017032300000000 ] - [ -0.0006594600000000, -0.0041376100000000, -0.0042131900000000 ] - [ 0.0027719600000000, -0.0005889100000000, 0.0062247300000000 ] - [ 0.0005689100000000, 0.0024362500000000, 0.0001000800000000 ] - [ 0.0004584300000000, -0.0006260600000000, 0.0017884700000000 ] - [ 0.0035843500000000, -0.0195391200000000, -0.0059615300000000 ] - [ -0.0002452600000000, -0.0026044300000000, 0.0004543600000000 ] - [ -0.0008359700000000, 0.0013625300000000, -0.0014448800000000 ] - [ 0.0004101200000000, -0.0019792700000000, -0.0008191400000000 ] - [ 0.0001367500000000, 0.0019045800000000, -0.0001390200000000 ] - [ -0.0011030700000000, 0.0028656400000000, 0.0004817300000000 ] - [ -0.0013938700000000, -0.0035409600000000, 0.0018771300000000 ] - [ -0.0053974700000000, 0.0055535100000000, 0.0013956200000000 ] - [ -0.0210349700000000, -0.0359446000000000, 0.0133392000000000 ] - [ -0.0012267800000000, 0.0076508700000000, -0.0002499500000000 ] - [ -0.0007956800000000, -0.0118499700000000, -0.0040450000000000 ] - [ 0.0001372400000000, 0.0002993600000000, -0.0013049700000000 ] - [ -0.0010377100000000, -0.0019277500000000, -0.0010940200000000 ] - [ -0.0008031900000000, 0.0003869700000000, -0.0004307700000000 ] - [ 0.0005789500000000, 0.0006569000000000, -0.0003928000000000 ] - [ -0.0005742200000000, 0.0029018600000000, -0.0006852300000000 ] - [ 0.0013856200000000, -0.0015497500000000, -0.0039054100000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0035667300000000, -0.0016649500000000, -0.0023536400000000 ] - [ 0.0057472900000000, 0.0046634600000000, -0.0090418900000000 ] - [ 0.0088698400000000, 0.0081910300000000, -0.1121660100000000 ] - [ -0.0012249600000000, -0.0014694100000000, -0.0105555300000000 ] - [ 0.0017042400000000, 0.0017726700000000, -0.0054374000000000 ] - [ -0.0007069000000000, -0.0008821700000000, -0.0017319000000000 ] - [ -0.0075601900000000, 0.0042995700000000, 0.0014457500000000 ] - [ -0.0017207400000000, -0.0129690900000000, 0.0117869600000000 ] - [ 0.0010607100000000, -0.0009770400000000, 0.0032189400000000 ] - [ 0.0006518800000000, 0.0017663100000000, 0.0024689000000000 ] - [ -0.0024253300000000, -0.0007373200000000, 0.0107580500000000 ] - [ -0.0004887900000000, -0.0008242700000000, 0.0036518400000000 ] - [ 0.0069113700000000, 0.0046760200000000, 0.0071996700000000 ] - [ 0.0004062300000000, 0.0005341100000000, 0.0010799100000000 ] - [ -0.0021097800000000, 0.0010666900000000, 0.0017177200000000 ] - [ -0.0012711200000000, -0.0041125500000000, 0.0015171200000000 ] - [ -0.0003649200000000, 0.0000032800000000, 0.0000416500000000 ] - [ -0.0007845100000000, 0.0009708700000000, -0.0026844100000000 ] - [ -0.0054875000000000, 0.0006978200000000, -0.0180173400000000 ] - [ 0.0008302600000000, 0.0006239100000000, -0.0038878100000000 ] - [ -0.0001244300000000, 0.0005715300000000, -0.0058768200000000 ] - [ -0.0126192200000000, -0.0064024900000000, 0.0016498900000000 ] - [ 0.0015155700000000, 0.0102865800000000, 0.0077806000000000 ] - [ 0.0157336400000000, 0.0035624700000000, 0.0128516000000000 ] - [ -0.0007965400000000, -0.0006114300000000, 0.0031284100000000 ] - [ -0.0001216400000000, 0.0000155800000000, 0.0013067200000000 ] - [ -0.0009366100000000, 0.0000076200000000, 0.0061211100000000 ] - [ -0.0003820700000000, 0.0012644200000000, 0.0048824500000000 ] - [ 0.0017543000000000, -0.0006167100000000, 0.0042361100000000 ] - [ 0.0005737000000000, -0.0012210000000000, 0.0019633800000000 ] - [ -0.0118291800000000, 0.0241347800000000, 0.0233700500000000 ] - [ 0.0165729400000000, -0.0224115200000000, 0.0189074500000000 ] - [ 0.0002773700000000, -0.0001355400000000, 0.0007216800000000 ] - [ 0.0029077200000000, -0.0035428400000000, 0.0173013800000000 ] - [ -0.0022348000000000, 0.0063828600000000, 0.0154309800000000 ] - [ 0.0009296300000000, 0.0004485100000000, 0.0024291500000000 ] - [ 0.0003002400000000, -0.0003126400000000, 0.0016848500000000 ] - [ 0.0006752800000000, -0.0002909800000000, 0.0043722400000000 ] - [ 0.0027477400000000, 0.0023362500000000, 0.0038243700000000 ] - [ 0.0023397800000000, -0.0007800300000000, 0.0090666500000000 ] - [ 0.0035506500000000, 0.0004270000000000, 0.0005803700000000 ] - [ -0.0048818100000000, -0.0012049800000000, 0.0009675200000000 ] - [ -0.0012301800000000, -0.0028617700000000, 0.0008918300000000 ] - [ 0.0030179300000000, 0.0029515900000000, -0.0024859200000000 ] - [ 0.0007371900000000, -0.0011679500000000, -0.0002484800000000 ] - [ -0.0052863000000000, -0.0058930000000000, -0.0085980200000000 ] - [ 0.0002320400000000, 0.0005805500000000, -0.0012520000000000 ] - [ 0.0011141800000000, -0.0021435400000000, -0.0039452400000000 ] - [ -0.0017537200000000, 0.0011970200000000, -0.0062308500000000 ] - [ 0.0004475200000000, 0.0004509100000000, -0.0029415100000000 ] - [ -0.0003677000000000, 0.0006416300000000, -0.0035006100000000 ] - [ -0.0001525400000000, -0.0002243600000000, -0.0037921200000000 ] - [ -0.0001430800000000, 0.0000252100000000, -0.0015309500000000 ] - [ 0.0049129200000000, -0.0013059300000000, -0.0065661900000000 ] - [ -0.0010580100000000, 0.0006231000000000, -0.0015159500000000 ] - [ -0.0051279300000000, 0.0030745700000000, -0.0032487800000000 ] - [ 0.0001544500000000, -0.0065290100000000, -0.0035263900000000 ] - [ 0.0002946700000000, 0.0005746100000000, -0.0009227200000000 ] - [ -0.0017498500000000, -0.0015989700000000, 0.0013303600000000 ] - [ 0.0001589200000000, -0.0011016900000000, 0.0132511000000000 ] - [ -0.0029783500000000, -0.0008553100000000, 0.0043081900000000 ] - [ -0.0000395800000000, -0.0000227100000000, 0.0008478600000000 ] - [ 0.0007267300000000, 0.0000697100000000, -0.0039190800000000 ] - [ -0.0001215600000000, 0.0001748600000000, -0.0004851300000000 ] - [ 0.0002611700000000, 0.0002080000000000, 0.0015155400000000 ] - [ -0.0004041600000000, -0.0014075300000000, 0.0035185900000000 ] - [ 0.0007904700000000, 0.0004899600000000, 0.0051870800000000 ] - [ -0.0088768100000000, -0.0100563700000000, 0.0143152500000000 ] - [ -0.0012696300000000, 0.0020878600000000, 0.0041978400000000 ] - [ -0.0031678600000000, -0.0000575500000000, 0.0058196400000000 ] - [ -0.0004134500000000, -0.0009880300000000, -0.0027849500000000 ] - [ -0.0014160100000000, -0.0004561600000000, -0.0026005900000000 ] - [ 0.0001958100000000, 0.0001110300000000, -0.0024583100000000 ] - [ -0.0003468800000000, 0.0000552100000000, -0.0020059900000000 ] - [ 0.0003274200000000, -0.0000160800000000, -0.0023057300000000 ] - [ 0.0009761400000000, 0.0058337600000000, -0.0040285000000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0037068000000000, 0.0016040200000000, 0.0019390700000000 ] - [ -0.0061454100000000, -0.0049885900000000, 0.0091842500000000 ] - [ -0.0079038100000000, -0.0073646400000000, 0.1148131000000000 ] - [ 0.0017740600000000, 0.0014411100000000, 0.0108262900000000 ] - [ -0.0022858600000000, -0.0018252200000000, 0.0050927300000000 ] - [ 0.0003695200000000, 0.0008728900000000, 0.0013571200000000 ] - [ 0.0079542400000000, -0.0046253600000000, -0.0015753300000000 ] - [ 0.0018938400000000, 0.0127972400000000, -0.0113495700000000 ] - [ -0.0008619800000000, 0.0010340400000000, -0.0036361400000000 ] - [ -0.0002254100000000, -0.0014060200000000, -0.0023611600000000 ] - [ 0.0020814500000000, 0.0007514100000000, -0.0103737400000000 ] - [ -0.0001235600000000, 0.0008968800000000, -0.0033403900000000 ] - [ -0.0063501600000000, -0.0046314700000000, -0.0075444500000000 ] - [ -0.0000598400000000, -0.0005350000000000, -0.0014252200000000 ] - [ 0.0016905500000000, -0.0007111400000000, -0.0018055000000000 ] - [ 0.0010863600000000, 0.0041818300000000, -0.0010723100000000 ] - [ 0.0005952800000000, 0.0005129800000000, 0.0005720000000000 ] - [ 0.0011207100000000, -0.0013314200000000, 0.0024679700000000 ] - [ 0.0054236800000000, -0.0005325700000000, 0.0180205300000000 ] - [ -0.0009128900000000, -0.0003599600000000, 0.0041388000000000 ] - [ 0.0002131100000000, -0.0003025700000000, 0.0055841600000000 ] - [ 0.0127381400000000, 0.0066788400000000, -0.0017518600000000 ] - [ -0.0018901100000000, -0.0105270200000000, -0.0075533800000000 ] - [ -0.0158304000000000, -0.0030930500000000, -0.0134056000000000 ] - [ 0.0005589200000000, 0.0000925100000000, -0.0025268200000000 ] - [ -0.0002127700000000, 0.0003412000000000, -0.0015365500000000 ] - [ 0.0010309400000000, -0.0002963400000000, -0.0060596100000000 ] - [ 0.0004545200000000, -0.0015277100000000, -0.0046084300000000 ] - [ -0.0018362200000000, 0.0003549800000000, -0.0045033700000000 ] - [ -0.0006547200000000, 0.0009462200000000, -0.0020115000000000 ] - [ 0.0123495400000000, -0.0241998700000000, -0.0234818800000000 ] - [ -0.0166257300000000, 0.0222351200000000, -0.0197300200000000 ] - [ -0.0004219000000000, -0.0000012700000000, -0.0010955800000000 ] - [ -0.0029013000000000, 0.0032452300000000, -0.0178026800000000 ] - [ 0.0017211400000000, -0.0060936100000000, -0.0151523500000000 ] - [ -0.0015050600000000, -0.0001714700000000, -0.0026382900000000 ] - [ 0.0005825500000000, 0.0003537800000000, -0.0018226200000000 ] - [ -0.0007949000000000, 0.0003993500000000, -0.0047990100000000 ] - [ -0.0027346300000000, -0.0023156500000000, -0.0038625800000000 ] - [ -0.0024755100000000, 0.0010679000000000, -0.0088644800000000 ] - [ -0.0034277500000000, -0.0003239100000000, -0.0001290900000000 ] - [ 0.0039736900000000, 0.0012597500000000, -0.0008099500000000 ] - [ 0.0018149600000000, 0.0031178800000000, -0.0006615100000000 ] - [ -0.0027289200000000, -0.0028785600000000, 0.0019052100000000 ] - [ -0.0006708300000000, 0.0011362100000000, 0.0004640500000000 ] - [ 0.0053539700000000, 0.0056847300000000, 0.0089061100000000 ] - [ -0.0000827700000000, -0.0004444400000000, 0.0008881900000000 ] - [ -0.0010280900000000, 0.0021455900000000, 0.0037259100000000 ] - [ 0.0020256200000000, -0.0012537800000000, 0.0068204200000000 ] - [ 0.0001345000000000, -0.0007297200000000, 0.0027330500000000 ] - [ -0.0005038600000000, -0.0006929200000000, 0.0033565700000000 ] - [ 0.0002867000000000, 0.0001320500000000, 0.0033628300000000 ] - [ 0.0001040200000000, -0.0000500900000000, 0.0014929300000000 ] - [ -0.0049079900000000, 0.0013142800000000, 0.0065996300000000 ] - [ 0.0009278700000000, -0.0007292600000000, 0.0019337200000000 ] - [ 0.0060258900000000, -0.0031725100000000, 0.0033827600000000 ] - [ -0.0007663000000000, 0.0062965000000000, 0.0037356300000000 ] - [ -0.0005818900000000, -0.0006511200000000, 0.0003148600000000 ] - [ 0.0016888800000000, 0.0016321300000000, -0.0011212500000000 ] - [ -0.0007196100000000, 0.0010523100000000, -0.0144555400000000 ] - [ 0.0030461400000000, 0.0009935600000000, -0.0042773200000000 ] - [ 0.0000094000000000, 0.0001326800000000, -0.0008939100000000 ] - [ -0.0007438500000000, -0.0001730900000000, 0.0039257300000000 ] - [ 0.0001480400000000, -0.0002782800000000, 0.0004272900000000 ] - [ 0.0001196900000000, -0.0003919300000000, -0.0018054600000000 ] - [ 0.0006120900000000, 0.0012056200000000, -0.0036008700000000 ] - [ -0.0005761000000000, -0.0007655200000000, -0.0054913700000000 ] - [ 0.0084498900000000, 0.0094649500000000, -0.0139800700000000 ] - [ 0.0010536000000000, -0.0022751900000000, -0.0040821800000000 ] - [ 0.0031041200000000, -0.0004489900000000, -0.0051133800000000 ] - [ 0.0000312000000000, 0.0011798500000000, 0.0024859100000000 ] - [ 0.0011949700000000, 0.0006446400000000, 0.0024919100000000 ] - [ -0.0004278200000000, 0.0001700600000000, 0.0021382600000000 ] - [ 0.0005578400000000, 0.0002078800000000, 0.0023079200000000 ] - [ -0.0001101700000000, 0.0002139800000000, 0.0023989700000000 ] - [ -0.0005667300000000, -0.0056928900000000, 0.0043184200000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0036138700000000, 0.0006781900000000, -0.0017175700000000 ] - [ 0.0258240500000000, 0.0079447000000000, 0.0062650500000000 ] - [ 0.0107619100000000, -0.0170152100000000, -0.0013071100000000 ] - [ -0.1549317700000000, 0.0171925300000000, -0.0170806900000000 ] - [ -0.0053815500000000, 0.0014078700000000, -0.0001668600000000 ] - [ 0.0066821100000000, -0.0039554100000000, 0.0018398500000000 ] - [ 0.0038233300000000, 0.0005901800000000, 0.0003448800000000 ] - [ 0.0106887600000000, -0.0017524700000000, -0.0150301900000000 ] - [ 0.0010638700000000, 0.0028114200000000, 0.0038398100000000 ] - [ -0.0043221400000000, -0.0010589100000000, -0.0006508200000000 ] - [ -0.0007972900000000, -0.0014428100000000, 0.0003549400000000 ] - [ 0.0018958800000000, 0.0003609100000000, 0.0000719900000000 ] - [ 0.0077803100000000, 0.0015687000000000, -0.0006131800000000 ] - [ 0.0021066000000000, -0.0009933300000000, -0.0068217300000000 ] - [ -0.0049007200000000, 0.0049125900000000, -0.0093722800000000 ] - [ -0.0024913400000000, 0.0011068000000000, 0.0019111100000000 ] - [ -0.0111531400000000, -0.0217067300000000, -0.0013764800000000 ] - [ 0.0314516700000000, -0.0005035200000000, -0.0121448700000000 ] - [ 0.0036175400000000, 0.0008212100000000, -0.0007719600000000 ] - [ -0.0048385100000000, 0.0241595500000000, 0.0043666900000000 ] - [ 0.0082866600000000, 0.0138877300000000, 0.0118826200000000 ] - [ 0.0090472600000000, 0.0002742300000000, 0.0014959600000000 ] - [ 0.0002959500000000, 0.0003290500000000, -0.0012061500000000 ] - [ -0.0151584100000000, -0.0063701800000000, -0.0048596700000000 ] - [ 0.0037631900000000, -0.0001856900000000, -0.0005255800000000 ] - [ 0.0011763100000000, -0.0003323500000000, 0.0001838100000000 ] - [ -0.0049283900000000, 0.0020189200000000, 0.0012980300000000 ] - [ -0.0012749500000000, 0.0025463500000000, 0.0028018400000000 ] - [ 0.0016311500000000, 0.0005134300000000, 0.0003571700000000 ] - [ -0.0014014400000000, -0.0012721500000000, -0.0008740500000000 ] - [ 0.0085679400000000, -0.0062958000000000, 0.0188846800000000 ] - [ 0.0027667700000000, -0.0034756600000000, 0.0011802300000000 ] - [ 0.0075244700000000, 0.0043346000000000, 0.0023330500000000 ] - [ 0.0526054000000000, -0.0184274800000000, 0.0343707100000000 ] - [ -0.0035025200000000, 0.0016719000000000, -0.0005658700000000 ] - [ 0.0074650400000000, -0.0022547000000000, -0.0013866900000000 ] - [ 0.0190616700000000, 0.0031956400000000, -0.0031357300000000 ] - [ 0.0004561300000000, -0.0050075100000000, -0.0026913300000000 ] - [ -0.0118446800000000, 0.0016672400000000, -0.0016341400000000 ] - [ -0.0017635800000000, 0.0017516800000000, 0.0019998300000000 ] - [ -0.0048709700000000, -0.0005816700000000, -0.0032772400000000 ] - [ 0.0042264600000000, -0.0056782000000000, -0.0054006500000000 ] - [ 0.0035269300000000, -0.0035942500000000, 0.0014124200000000 ] - [ -0.0052454000000000, -0.0005132600000000, -0.0006195900000000 ] - [ -0.0003004500000000, 0.0007637000000000, -0.0001274400000000 ] - [ 0.0030329100000000, 0.0017223100000000, 0.0014860000000000 ] - [ -0.0021325100000000, -0.0001256100000000, -0.0008482500000000 ] - [ -0.0002080100000000, 0.0005620800000000, 0.0008077600000000 ] - [ 0.0051676000000000, -0.0002211600000000, 0.0010032100000000 ] - [ -0.0008108400000000, -0.0002452700000000, -0.0005073200000000 ] - [ -0.0027242100000000, -0.0017415800000000, -0.0000072100000000 ] - [ 0.0026951900000000, -0.0008865300000000, -0.0002458900000000 ] - [ 0.0007780600000000, 0.0015064100000000, 0.0000502300000000 ] - [ 0.0045986200000000, 0.0019113000000000, -0.0064544900000000 ] - [ -0.0006702700000000, -0.0006383200000000, 0.0003624600000000 ] - [ -0.0025769300000000, 0.0004202300000000, -0.0007112800000000 ] - [ -0.0045935000000000, -0.0010639000000000, -0.0071472200000000 ] - [ 0.0041999400000000, 0.0043562100000000, 0.0005618100000000 ] - [ -0.0070256400000000, -0.0020349900000000, 0.0062073000000000 ] - [ -0.0055792800000000, 0.0036260300000000, -0.0046985600000000 ] - [ 0.0020840200000000, 0.0011079300000000, -0.0003609300000000 ] - [ 0.0006757500000000, 0.0001378700000000, -0.0015509800000000 ] - [ -0.0012581300000000, 0.0008971300000000, 0.0008828000000000 ] - [ -0.0018134100000000, -0.0000026200000000, -0.0002304600000000 ] - [ 0.0021002100000000, 0.0040614600000000, -0.0012232500000000 ] - [ -0.0020271000000000, -0.0054226800000000, -0.0018197100000000 ] - [ -0.0025812900000000, 0.0006107500000000, 0.0006041600000000 ] - [ -0.0081013700000000, -0.0004312000000000, 0.0018458500000000 ] - [ 0.0052183700000000, -0.0045775400000000, 0.0021513900000000 ] - [ 0.0098771400000000, 0.0037376600000000, 0.0042619800000000 ] - [ -0.0029375700000000, -0.0003720800000000, 0.0009724800000000 ] - [ -0.0016511000000000, -0.0008465100000000, -0.0002489300000000 ] - [ 0.0031925000000000, -0.0014554000000000, 0.0008824300000000 ] - [ 0.0019273600000000, 0.0011166400000000, 0.0008885900000000 ] - [ 0.0005513600000000, -0.0011529000000000, -0.0004639300000000 ] - [ -0.0000119000000000, 0.0013524700000000, -0.0002868600000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038086600000000, -0.0007318500000000, 0.0012976200000000 ] - [ -0.0265062000000000, -0.0084288800000000, -0.0062537500000000 ] - [ -0.0104536000000000, 0.0171516800000000, 0.0016932600000000 ] - [ 0.1572244300000000, -0.0181561100000000, 0.0195636800000000 ] - [ 0.0047544700000000, -0.0014375100000000, -0.0001531500000000 ] - [ -0.0070344800000000, 0.0039118800000000, -0.0021510300000000 ] - [ -0.0033998000000000, -0.0009243500000000, -0.0004414400000000 ] - [ -0.0104957200000000, 0.0017055200000000, 0.0155226900000000 ] - [ -0.0008954200000000, -0.0027757100000000, -0.0042500200000000 ] - [ 0.0047558800000000, 0.0014120600000000, 0.0007423100000000 ] - [ 0.0004542100000000, 0.0014656000000000, -0.0000095100000000 ] - [ -0.0024865100000000, -0.0003009300000000, 0.0002325500000000 ] - [ -0.0071853900000000, -0.0015022000000000, 0.0002948300000000 ] - [ -0.0017593900000000, 0.0009729500000000, 0.0064381800000000 ] - [ 0.0044654500000000, -0.0045433100000000, 0.0092477600000000 ] - [ 0.0023410300000000, -0.0010208700000000, -0.0014420400000000 ] - [ 0.0111676800000000, 0.0221521100000000, 0.0020373800000000 ] - [ -0.0307126800000000, 0.0001521300000000, 0.0116525200000000 ] - [ -0.0036999500000000, -0.0005370200000000, 0.0008381800000000 ] - [ 0.0049333700000000, -0.0240059100000000, -0.0041642000000000 ] - [ -0.0081554200000000, -0.0134917900000000, -0.0120913800000000 ] - [ -0.0089466300000000, 0.0000068200000000, -0.0015091200000000 ] - [ -0.0006158600000000, -0.0006728200000000, 0.0014337000000000 ] - [ 0.0148649900000000, 0.0068186800000000, 0.0041985100000000 ] - [ -0.0040090000000000, -0.0003409600000000, 0.0011466600000000 ] - [ -0.0015209800000000, 0.0006954400000000, -0.0004119500000000 ] - [ 0.0050301100000000, -0.0023080000000000, -0.0012640400000000 ] - [ 0.0013622700000000, -0.0028338700000000, -0.0025414500000000 ] - [ -0.0017087500000000, -0.0007719300000000, -0.0006331900000000 ] - [ 0.0013104300000000, 0.0010119000000000, 0.0008101100000000 ] - [ -0.0083192400000000, 0.0067221900000000, -0.0188163200000000 ] - [ -0.0025349100000000, 0.0029815200000000, -0.0017989300000000 ] - [ -0.0071539300000000, -0.0046366200000000, -0.0030686900000000 ] - [ -0.0545839300000000, 0.0194465600000000, -0.0362584500000000 ] - [ 0.0032149600000000, -0.0016063100000000, 0.0011625200000000 ] - [ -0.0073998500000000, 0.0029336100000000, 0.0009065900000000 ] - [ -0.0182446300000000, -0.0034097300000000, 0.0029120500000000 ] - [ -0.0006381700000000, 0.0051365000000000, 0.0022562400000000 ] - [ 0.0118397700000000, -0.0016367700000000, 0.0015957700000000 ] - [ 0.0017217200000000, -0.0017416400000000, -0.0019733800000000 ] - [ 0.0050027200000000, 0.0006586700000000, 0.0036840300000000 ] - [ -0.0050529400000000, 0.0057119200000000, 0.0055185400000000 ] - [ -0.0029694900000000, 0.0038716400000000, -0.0011713400000000 ] - [ 0.0055280300000000, 0.0006017300000000, -0.0000022000000000 ] - [ 0.0003828900000000, -0.0007930600000000, 0.0003326900000000 ] - [ -0.0028717800000000, -0.0018501600000000, -0.0011101300000000 ] - [ 0.0022917700000000, 0.0002673400000000, 0.0004773000000000 ] - [ 0.0002658900000000, -0.0005418200000000, -0.0010090100000000 ] - [ -0.0048748800000000, 0.0001511600000000, -0.0003828600000000 ] - [ 0.0013911800000000, -0.0000370800000000, 0.0002974900000000 ] - [ 0.0018430000000000, 0.0016980900000000, -0.0001371300000000 ] - [ -0.0025696500000000, 0.0007946700000000, -0.0001813800000000 ] - [ -0.0008074700000000, -0.0015350200000000, -0.0000829500000000 ] - [ -0.0045710500000000, -0.0019434600000000, 0.0065427000000000 ] - [ 0.0005391200000000, 0.0005254300000000, 0.0000766000000000 ] - [ 0.0034554700000000, -0.0004772100000000, 0.0008582900000000 ] - [ 0.0040233600000000, 0.0007951400000000, 0.0073889700000000 ] - [ -0.0044530800000000, -0.0044098500000000, -0.0011740200000000 ] - [ 0.0069407000000000, 0.0020626500000000, -0.0059735700000000 ] - [ 0.0054320200000000, -0.0034996300000000, 0.0050710100000000 ] - [ -0.0020541400000000, -0.0010218200000000, 0.0004079200000000 ] - [ -0.0006153900000000, -0.0000622600000000, 0.0015797600000000 ] - [ 0.0012243900000000, -0.0010108300000000, -0.0008332400000000 ] - [ 0.0018447700000000, -0.0001037600000000, 0.0001856200000000 ] - [ -0.0016794400000000, -0.0042287400000000, 0.0009149200000000 ] - [ 0.0022367900000000, 0.0052028600000000, 0.0017132800000000 ] - [ 0.0028002800000000, -0.0008856200000000, -0.0009194400000000 ] - [ 0.0078828700000000, 0.0001515000000000, -0.0015528400000000 ] - [ -0.0061342400000000, 0.0040929100000000, -0.0017826400000000 ] - [ -0.0105196600000000, -0.0037016100000000, -0.0037565700000000 ] - [ 0.0025659600000000, 0.0005607800000000, -0.0012724500000000 ] - [ 0.0014304400000000, 0.0010375400000000, 0.0001533100000000 ] - [ -0.0034137000000000, 0.0017328400000000, -0.0011851900000000 ] - [ -0.0017046900000000, -0.0008529300000000, -0.0005763500000000 ] - [ -0.0003398300000000, 0.0013635000000000, 0.0005590800000000 ] - [ 0.0003780800000000, -0.0011875700000000, 0.0005907400000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011847000000000, 0.0034229900000000, -0.0001802600000000 ] - [ 0.0025970300000000, -0.0084821100000000, 0.0048192800000000 ] - [ -0.0131922300000000, 0.0119067100000000, -0.0012869900000000 ] - [ 0.0182377200000000, -0.1056831600000000, 0.0160803000000000 ] - [ -0.0017155200000000, 0.0102974900000000, -0.0027230900000000 ] - [ -0.0046592800000000, 0.0011150700000000, -0.0019735000000000 ] - [ 0.0014854600000000, 0.0022623200000000, 0.0002441800000000 ] - [ -0.0011997900000000, -0.0099594800000000, -0.0009338200000000 ] - [ 0.0016811900000000, -0.0053037700000000, 0.0021274800000000 ] - [ 0.0013741600000000, 0.0015246600000000, -0.0016958700000000 ] - [ -0.0010111800000000, 0.0034076400000000, 0.0010418600000000 ] - [ 0.0000294400000000, 0.0004083500000000, 0.0003898800000000 ] - [ -0.0012333600000000, -0.0006884200000000, -0.0004519700000000 ] - [ -0.0020473400000000, -0.0027876500000000, 0.0044859900000000 ] - [ 0.0046989000000000, 0.0013801600000000, -0.0082403900000000 ] - [ 0.0047537200000000, 0.0071209500000000, 0.0070330800000000 ] - [ -0.0202759300000000, 0.0209628400000000, 0.0162490100000000 ] - [ -0.0014504000000000, -0.0187367700000000, -0.0059941500000000 ] - [ 0.0015518200000000, 0.0044479300000000, -0.0006673700000000 ] - [ 0.0215640300000000, 0.0228239400000000, -0.0103325400000000 ] - [ 0.0115541100000000, 0.0082662600000000, 0.0021526000000000 ] - [ 0.0002647900000000, -0.0031489200000000, 0.0007191300000000 ] - [ 0.0004350900000000, 0.0052683300000000, -0.0011168800000000 ] - [ 0.0010352500000000, 0.0117609900000000, 0.0137809700000000 ] - [ -0.0008934200000000, -0.0007346500000000, 0.0001369300000000 ] - [ -0.0012140600000000, 0.0015760400000000, 0.0006148200000000 ] - [ 0.0008290000000000, -0.0045888200000000, -0.0000331000000000 ] - [ 0.0012979000000000, -0.0027426500000000, -0.0008158200000000 ] - [ -0.0001913600000000, 0.0008472500000000, 0.0000856400000000 ] - [ -0.0007996600000000, 0.0037901100000000, 0.0020795700000000 ] - [ -0.0047158700000000, 0.0025186900000000, -0.0085872300000000 ] - [ -0.0003146800000000, 0.0026177300000000, -0.0009208600000000 ] - [ 0.0073161700000000, 0.0137487800000000, -0.0030550100000000 ] - [ -0.0162600700000000, 0.0180102300000000, -0.0144931300000000 ] - [ 0.0004220000000000, -0.0029247500000000, 0.0003216900000000 ] - [ 0.0033041300000000, 0.0144972200000000, -0.0005556400000000 ] - [ -0.0010401200000000, 0.0071793400000000, -0.0011455100000000 ] - [ -0.0072547500000000, -0.0030028400000000, -0.0005245600000000 ] - [ 0.0012618000000000, 0.0040821400000000, 0.0008301900000000 ] - [ -0.0001837500000000, -0.0032337700000000, -0.0000409600000000 ] - [ -0.0028374200000000, 0.0006130400000000, -0.0016337600000000 ] - [ -0.0056940700000000, -0.0082125500000000, -0.0065455500000000 ] - [ -0.0012008500000000, -0.0064570100000000, 0.0058350600000000 ] - [ 0.0004255200000000, 0.0016883200000000, -0.0005565600000000 ] - [ 0.0002467700000000, -0.0024937000000000, -0.0000107000000000 ] - [ 0.0014092600000000, -0.0061877300000000, -0.0014196700000000 ] - [ 0.0007750200000000, -0.0002006800000000, 0.0000765100000000 ] - [ -0.0003251500000000, -0.0022905500000000, 0.0004801400000000 ] - [ -0.0010431900000000, 0.0006047700000000, -0.0035416300000000 ] - [ 0.0004775400000000, -0.0011218300000000, -0.0001794300000000 ] - [ -0.0002372400000000, 0.0010612300000000, 0.0001065300000000 ] - [ -0.0002009800000000, 0.0021765200000000, 0.0005987700000000 ] - [ 0.0006551900000000, -0.0013000700000000, -0.0011835600000000 ] - [ 0.0000254100000000, -0.0001625400000000, 0.0029627300000000 ] - [ 0.0004876200000000, -0.0025941700000000, 0.0002384100000000 ] - [ 0.0010457000000000, -0.0010582800000000, 0.0000519100000000 ] - [ 0.0021121800000000, 0.0019973400000000, 0.0034744200000000 ] - [ 0.0024752200000000, -0.0035702600000000, -0.0058825700000000 ] - [ 0.0008813400000000, 0.0062296700000000, 0.0007523700000000 ] - [ 0.0023904400000000, -0.0018951900000000, 0.0025589000000000 ] - [ 0.0005125600000000, -0.0038185500000000, 0.0008418900000000 ] - [ -0.0006902700000000, 0.0033790600000000, -0.0029312700000000 ] - [ 0.0000528700000000, 0.0002997200000000, -0.0001961600000000 ] - [ 0.0005414800000000, -0.0001762100000000, -0.0000674200000000 ] - [ 0.0057222500000000, -0.0045969900000000, 0.0005986400000000 ] - [ -0.0016907700000000, -0.0038591600000000, 0.0008865300000000 ] - [ -0.0000647000000000, -0.0019284400000000, 0.0001807300000000 ] - [ 0.0019776700000000, 0.0026325000000000, -0.0008669800000000 ] - [ -0.0077055700000000, 0.0100938200000000, 0.0047004600000000 ] - [ -0.0008829000000000, 0.0061966200000000, -0.0028651300000000 ] - [ 0.0002036400000000, 0.0016725500000000, -0.0003974400000000 ] - [ -0.0007136200000000, -0.0004469200000000, 0.0000275500000000 ] - [ -0.0013158100000000, 0.0033509700000000, -0.0007418000000000 ] - [ -0.0002873200000000, -0.0021027300000000, -0.0013261500000000 ] - [ -0.0011496700000000, 0.0017571700000000, -0.0011903800000000 ] - [ -0.0012343800000000, -0.0025061400000000, -0.0002593700000000 ]- atom: 4 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010079100000000, -0.0034911800000000, -0.0002463900000000 ] - [ -0.0029847100000000, 0.0081937000000000, -0.0047184200000000 ] - [ 0.0133990900000000, -0.0118956700000000, 0.0016234500000000 ] - [ -0.0171022900000000, 0.1075413400000000, -0.0150626400000000 ] - [ 0.0011300200000000, -0.0103574600000000, 0.0024251100000000 ] - [ 0.0043383100000000, -0.0010984700000000, 0.0016245500000000 ] - [ -0.0010539900000000, -0.0026148400000000, -0.0003472700000000 ] - [ 0.0014177700000000, 0.0099006300000000, 0.0013133200000000 ] - [ -0.0014818100000000, 0.0053370600000000, -0.0025307900000000 ] - [ -0.0009526000000000, -0.0011650100000000, 0.0018089300000000 ] - [ 0.0006645000000000, -0.0034128500000000, -0.0006795500000000 ] - [ -0.0006322200000000, -0.0003381900000000, -0.0000798100000000 ] - [ 0.0018373300000000, 0.0007418400000000, 0.0001518600000000 ] - [ 0.0023950100000000, 0.0027975100000000, -0.0048205800000000 ] - [ -0.0050958600000000, -0.0010551600000000, 0.0081170300000000 ] - [ -0.0049753700000000, -0.0070952600000000, -0.0066611200000000 ] - [ 0.0208406200000000, -0.0207001100000000, -0.0159289600000000 ] - [ 0.0017031400000000, 0.0183980500000000, 0.0058168300000000 ] - [ -0.0016430500000000, -0.0041843100000000, 0.0007264600000000 ] - [ -0.0220006900000000, -0.0228626400000000, 0.0107506700000000 ] - [ -0.0113566400000000, -0.0080174900000000, -0.0024768300000000 ] - [ -0.0001705500000000, 0.0034152000000000, -0.0007940100000000 ] - [ -0.0007918800000000, -0.0056354300000000, 0.0013532400000000 ] - [ -0.0013196800000000, -0.0112275000000000, -0.0142878100000000 ] - [ 0.0006621800000000, 0.0002224200000000, 0.0004694100000000 ] - [ 0.0008840200000000, -0.0012161700000000, -0.0008357800000000 ] - [ -0.0007403500000000, 0.0043103100000000, 0.0001102300000000 ] - [ -0.0012336400000000, 0.0025012000000000, 0.0011029000000000 ] - [ 0.0001211500000000, -0.0011123800000000, -0.0003576400000000 ] - [ 0.0007143700000000, -0.0040707100000000, -0.0021516000000000 ] - [ 0.0050700200000000, -0.0022093900000000, 0.0088690200000000 ] - [ 0.0005505500000000, -0.0031505700000000, 0.0003147000000000 ] - [ -0.0073572900000000, -0.0141697300000000, 0.0025543200000000 ] - [ 0.0158804800000000, -0.0180988300000000, 0.0141079600000000 ] - [ -0.0007115300000000, 0.0030098500000000, 0.0002780100000000 ] - [ -0.0034480300000000, -0.0139289700000000, 0.0001613800000000 ] - [ 0.0017149700000000, -0.0084571200000000, 0.0006754400000000 ] - [ 0.0071710400000000, 0.0031125000000000, 0.0000692800000000 ] - [ -0.0012365900000000, -0.0040631900000000, -0.0008555500000000 ] - [ 0.0001581400000000, 0.0032702400000000, 0.0000795200000000 ] - [ 0.0029531100000000, -0.0004947000000000, 0.0020841500000000 ] - [ 0.0047544100000000, 0.0082417900000000, 0.0066067700000000 ] - [ 0.0018174200000000, 0.0067581700000000, -0.0056606100000000 ] - [ -0.0001445200000000, -0.0016158500000000, -0.0000369000000000 ] - [ -0.0001922000000000, 0.0024582500000000, 0.0002132300000000 ] - [ -0.0012475300000000, 0.0060490200000000, 0.0017739200000000 ] - [ -0.0006308500000000, 0.0003328900000000, -0.0004472900000000 ] - [ 0.0004037400000000, 0.0023176000000000, -0.0007017100000000 ] - [ 0.0013372400000000, -0.0006681900000000, 0.0041177900000000 ] - [ 0.0000977400000000, 0.0008443900000000, -0.0000344400000000 ] - [ -0.0006425400000000, -0.0011220200000000, -0.0002559800000000 ] - [ 0.0003384700000000, -0.0022825500000000, -0.0010392300000000 ] - [ -0.0006968100000000, 0.0012723200000000, 0.0011526700000000 ] - [ 0.0000186000000000, 0.0001562500000000, -0.0029495800000000 ] - [ -0.0006264400000000, 0.0025014600000000, 0.0002008200000000 ] - [ -0.0001720900000000, 0.0010144700000000, 0.0000920200000000 ] - [ -0.0027056300000000, -0.0022859600000000, -0.0033076300000000 ] - [ -0.0028031200000000, 0.0034982700000000, 0.0053146200000000 ] - [ -0.0009611900000000, -0.0062156400000000, -0.0005489900000000 ] - [ -0.0025481800000000, 0.0020484900000000, -0.0021930800000000 ] - [ -0.0004715700000000, 0.0038914300000000, -0.0007804300000000 ] - [ 0.0006732000000000, -0.0032513300000000, 0.0028770000000000 ] - [ -0.0000826600000000, -0.0004075800000000, 0.0002449800000000 ] - [ -0.0005115500000000, 0.0000590900000000, 0.0000162500000000 ] - [ -0.0053900400000000, 0.0044159100000000, -0.0008791300000000 ] - [ 0.0018965200000000, 0.0036726800000000, -0.0009744200000000 ] - [ 0.0002887300000000, 0.0016579700000000, -0.0004974000000000 ] - [ -0.0022079900000000, -0.0028946400000000, 0.0011933800000000 ] - [ 0.0073523600000000, -0.0105440200000000, -0.0045776100000000 ] - [ 0.0002272200000000, -0.0061133200000000, 0.0034484200000000 ] - [ -0.0005891200000000, -0.0014843800000000, 0.0000924400000000 ] - [ 0.0004894600000000, 0.0006429600000000, -0.0001344300000000 ] - [ 0.0010946100000000, -0.0030749700000000, 0.0004166100000000 ] - [ 0.0005054200000000, 0.0023734400000000, 0.0016449100000000 ] - [ 0.0013790300000000, -0.0015727300000000, 0.0012972800000000 ] - [ 0.0016249000000000, 0.0026978200000000, 0.0005627100000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006219200000000, 0.0005955600000000, -0.0009893900000000 ] - [ 0.0071717500000000, 0.0049553100000000, -0.0054529400000000 ] - [ 0.0003771500000000, -0.0037456200000000, -0.0105524800000000 ] - [ -0.0175878300000000, 0.0154465400000000, -0.1127947800000000 ] - [ -0.0003073600000000, 0.0025546100000000, -0.0040549900000000 ] - [ 0.0037219400000000, -0.0027514000000000, -0.0054663100000000 ] - [ 0.0014603300000000, 0.0000292300000000, -0.0007261300000000 ] - [ -0.0127280300000000, -0.0010816300000000, 0.0093085100000000 ] - [ 0.0046949800000000, 0.0036083900000000, 0.0065584500000000 ] - [ -0.0018963900000000, -0.0024585000000000, 0.0039629300000000 ] - [ -0.0006787600000000, -0.0002966000000000, 0.0036822600000000 ] - [ -0.0002206000000000, -0.0002043300000000, 0.0015661900000000 ] - [ 0.0007542700000000, -0.0002716900000000, 0.0020932500000000 ] - [ -0.0016580700000000, 0.0007613000000000, 0.0072203500000000 ] - [ -0.0057945500000000, -0.0065994700000000, 0.0082644200000000 ] - [ 0.0014672700000000, 0.0017586500000000, 0.0021180700000000 ] - [ -0.0020989400000000, 0.0158254300000000, 0.0001573600000000 ] - [ -0.0120329600000000, -0.0045991000000000, -0.0005295300000000 ] - [ 0.0003410200000000, 0.0000789200000000, -0.0008523400000000 ] - [ 0.0018812900000000, -0.0112487700000000, -0.0105728700000000 ] - [ 0.0055124200000000, -0.0008893200000000, -0.0095578300000000 ] - [ 0.0004052300000000, -0.0000905600000000, -0.0033258300000000 ] - [ -0.0029242200000000, 0.0008454600000000, -0.0000932000000000 ] - [ 0.0031531200000000, 0.0131237400000000, 0.0114641400000000 ] - [ 0.0004870000000000, -0.0000887300000000, 0.0014588300000000 ] - [ 0.0001059800000000, -0.0007840300000000, 0.0014759100000000 ] - [ -0.0006774600000000, 0.0006592000000000, 0.0072701700000000 ] - [ -0.0007120500000000, 0.0006253600000000, 0.0041219100000000 ] - [ -0.0000439500000000, 0.0001133900000000, 0.0014915500000000 ] - [ -0.0001289600000000, 0.0003048100000000, 0.0027276300000000 ] - [ 0.0081221000000000, -0.0042895800000000, 0.0126211000000000 ] - [ 0.0007895100000000, -0.0024367600000000, -0.0001499900000000 ] - [ -0.0018585900000000, 0.0014993600000000, 0.0116288100000000 ] - [ 0.0336188000000000, -0.0143886000000000, 0.0362609100000000 ] - [ -0.0003259300000000, 0.0008444500000000, 0.0010136000000000 ] - [ -0.0022710500000000, 0.0011428200000000, 0.0111689400000000 ] - [ -0.0028835500000000, 0.0017100300000000, 0.0130758000000000 ] - [ -0.0003309300000000, 0.0009248100000000, 0.0025889200000000 ] - [ 0.0015800000000000, 0.0007086400000000, 0.0038010000000000 ] - [ 0.0004268400000000, 0.0010404500000000, 0.0019761800000000 ] - [ -0.0010945300000000, 0.0004818600000000, 0.0031023800000000 ] - [ -0.0055913800000000, -0.0068454700000000, 0.0004009100000000 ] - [ 0.0007192300000000, 0.0015260600000000, 0.0025690100000000 ] - [ 0.0010155700000000, -0.0001784700000000, 0.0006353400000000 ] - [ -0.0010465300000000, 0.0006461500000000, 0.0002146300000000 ] - [ 0.0007580500000000, -0.0040364400000000, -0.0019128400000000 ] - [ -0.0008481700000000, 0.0007842400000000, -0.0010062500000000 ] - [ 0.0010161300000000, -0.0001085800000000, -0.0006565600000000 ] - [ 0.0001839300000000, -0.0010408400000000, -0.0059677900000000 ] - [ 0.0002449300000000, 0.0002570500000000, -0.0012060000000000 ] - [ -0.0002466200000000, 0.0003463100000000, -0.0025006000000000 ] - [ 0.0009812300000000, -0.0003116500000000, -0.0042328200000000 ] - [ -0.0001627800000000, 0.0004278000000000, -0.0024501700000000 ] - [ -0.0002534800000000, 0.0016893900000000, -0.0068007700000000 ] - [ 0.0003036300000000, 0.0004256000000000, -0.0009164700000000 ] - [ -0.0002615800000000, 0.0006249400000000, -0.0006905000000000 ] - [ -0.0021040500000000, -0.0012368000000000, -0.0037944200000000 ] - [ -0.0007725800000000, -0.0025210400000000, -0.0021797900000000 ] - [ 0.0020537700000000, 0.0016837200000000, -0.0017501800000000 ] - [ -0.0026301500000000, 0.0026082100000000, -0.0010808700000000 ] - [ 0.0000584400000000, 0.0010088000000000, 0.0007278700000000 ] - [ 0.0026204600000000, -0.0045792900000000, 0.0113171500000000 ] - [ 0.0005406600000000, -0.0003949300000000, -0.0009292600000000 ] - [ 0.0003186400000000, -0.0005950800000000, -0.0005778400000000 ] - [ 0.0013752300000000, -0.0035484000000000, 0.0025045400000000 ] - [ -0.0005438500000000, 0.0004460200000000, 0.0027520200000000 ] - [ -0.0006354900000000, 0.0006615900000000, 0.0011268700000000 ] - [ -0.0000440100000000, -0.0003642600000000, 0.0038771100000000 ] - [ -0.0008783500000000, 0.0013490700000000, 0.0113930700000000 ] - [ -0.0014076800000000, -0.0028709600000000, 0.0077395300000000 ] - [ -0.0007499100000000, 0.0000583700000000, -0.0022560200000000 ] - [ -0.0007695700000000, -0.0005658200000000, -0.0028276900000000 ] - [ -0.0003611500000000, 0.0004773300000000, -0.0044722500000000 ] - [ -0.0003753600000000, -0.0001345100000000, -0.0014079400000000 ] - [ -0.0000226600000000, 0.0001576600000000, -0.0018979100000000 ] - [ 0.0003210600000000, 0.0007406200000000, -0.0008040800000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004295500000000, -0.0006532700000000, 0.0005781200000000 ] - [ -0.0075524100000000, -0.0052496900000000, 0.0055526800000000 ] - [ -0.0000056700000000, 0.0036714100000000, 0.0108298500000000 ] - [ 0.0190541600000000, -0.0157066100000000, 0.1132996100000000 ] - [ -0.0002928100000000, -0.0025932100000000, 0.0037101800000000 ] - [ -0.0040325600000000, 0.0027192400000000, 0.0050634500000000 ] - [ -0.0010315400000000, -0.0003755500000000, 0.0006126000000000 ] - [ 0.0127667800000000, 0.0010057600000000, -0.0088430800000000 ] - [ -0.0044412200000000, -0.0035088900000000, -0.0069230900000000 ] - [ 0.0023003000000000, 0.0027719900000000, -0.0038303600000000 ] - [ 0.0003165900000000, 0.0003309200000000, -0.0033095400000000 ] - [ -0.0003804500000000, 0.0002648600000000, -0.0012469700000000 ] - [ -0.0001547700000000, 0.0003319300000000, -0.0023799400000000 ] - [ 0.0020347800000000, -0.0007885000000000, -0.0075239600000000 ] - [ 0.0054603600000000, 0.0070208600000000, -0.0083732800000000 ] - [ -0.0016440800000000, -0.0017020600000000, -0.0016573500000000 ] - [ 0.0023432100000000, -0.0152983900000000, 0.0005124500000000 ] - [ 0.0123298800000000, 0.0042317700000000, 0.0003611200000000 ] - [ -0.0004180000000000, 0.0002069700000000, 0.0009015900000000 ] - [ -0.0018911100000000, 0.0115326100000000, 0.0107260800000000 ] - [ -0.0054343100000000, 0.0010946100000000, 0.0091612400000000 ] - [ -0.0003135500000000, 0.0003635400000000, 0.0032352900000000 ] - [ 0.0025679800000000, -0.0011907600000000, 0.0003142400000000 ] - [ -0.0033742200000000, -0.0124503700000000, -0.0119968700000000 ] - [ -0.0007199300000000, -0.0004280000000000, -0.0008448400000000 ] - [ -0.0004399500000000, 0.0011333600000000, -0.0016972600000000 ] - [ 0.0007692700000000, -0.0009484800000000, -0.0071963700000000 ] - [ 0.0007555700000000, -0.0008880700000000, -0.0038209000000000 ] - [ -0.0000216100000000, -0.0003691500000000, -0.0017520600000000 ] - [ 0.0000361100000000, -0.0005674400000000, -0.0027728600000000 ] - [ -0.0078877000000000, 0.0046439700000000, -0.0122789200000000 ] - [ -0.0005484300000000, 0.0019024500000000, -0.0004578700000000 ] - [ 0.0021401700000000, -0.0019118800000000, -0.0124292800000000 ] - [ -0.0349835200000000, 0.0148927800000000, -0.0369819800000000 ] - [ 0.0000341800000000, -0.0007647500000000, -0.0004115600000000 ] - [ 0.0017783500000000, -0.0007937200000000, -0.0114036600000000 ] - [ 0.0037529200000000, -0.0018270800000000, -0.0132492800000000 ] - [ 0.0001834200000000, -0.0008369100000000, -0.0030112900000000 ] - [ -0.0015385800000000, -0.0006917000000000, -0.0038088300000000 ] - [ -0.0004583200000000, -0.0010113200000000, -0.0019251000000000 ] - [ 0.0012168200000000, -0.0003791800000000, -0.0026360900000000 ] - [ 0.0046695100000000, 0.0068363600000000, -0.0002149400000000 ] - [ -0.0001306400000000, -0.0012402300000000, -0.0023301700000000 ] - [ -0.0007245000000000, 0.0002549300000000, -0.0012224800000000 ] - [ 0.0011070800000000, -0.0006639200000000, -0.0000013800000000 ] - [ -0.0006008100000000, 0.0038674200000000, 0.0022788900000000 ] - [ 0.0009919000000000, -0.0006410900000000, 0.0006335000000000 ] - [ -0.0009329100000000, 0.0001283500000000, 0.0004466700000000 ] - [ 0.0000985200000000, 0.0009411700000000, 0.0065358100000000 ] - [ 0.0003305100000000, -0.0005323400000000, 0.0009906200000000 ] - [ -0.0006228800000000, -0.0003964900000000, 0.0023400300000000 ] - [ -0.0008232000000000, 0.0002218200000000, 0.0037738900000000 ] - [ 0.0001231400000000, -0.0004524900000000, 0.0023993800000000 ] - [ 0.0003333100000000, -0.0017335700000000, 0.0068421000000000 ] - [ -0.0004392700000000, -0.0005345900000000, 0.0013430800000000 ] - [ 0.0011258100000000, -0.0006709000000000, 0.0008243900000000 ] - [ 0.0015298200000000, 0.0009457300000000, 0.0039482300000000 ] - [ 0.0004802400000000, 0.0024328800000000, 0.0015499900000000 ] - [ -0.0021155700000000, -0.0016405800000000, 0.0019275100000000 ] - [ 0.0024610000000000, -0.0024287300000000, 0.0014058200000000 ] - [ -0.0000260900000000, -0.0009043200000000, -0.0006798300000000 ] - [ -0.0024177000000000, 0.0044679900000000, -0.0109576100000000 ] - [ -0.0005640100000000, 0.0002833300000000, 0.0009736400000000 ] - [ -0.0002857900000000, 0.0004806900000000, 0.0005232800000000 ] - [ -0.0009716900000000, 0.0033485000000000, -0.0027839700000000 ] - [ 0.0007604200000000, -0.0006261800000000, -0.0028232900000000 ] - [ 0.0008465400000000, -0.0009258000000000, -0.0014301000000000 ] - [ -0.0001803900000000, 0.0000931600000000, -0.0035359200000000 ] - [ 0.0005471700000000, -0.0015416000000000, -0.0111995500000000 ] - [ 0.0008107300000000, 0.0028634900000000, -0.0072193900000000 ] - [ 0.0003619800000000, 0.0001337200000000, 0.0019382200000000 ] - [ 0.0005348700000000, 0.0007490800000000, 0.0027046100000000 ] - [ 0.0001156800000000, -0.0001964200000000, 0.0041438700000000 ] - [ 0.0005903100000000, 0.0003982700000000, 0.0017068500000000 ] - [ 0.0002479300000000, 0.0000476700000000, 0.0019820200000000 ] - [ 0.0000633100000000, -0.0005493500000000, 0.0010902600000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0131898700000000, -0.0139380200000000, -0.0074649100000000 ] - [ 0.0092790800000000, -0.0037097500000000, 0.0011372500000000 ] - [ 0.0016140100000000, -0.0009289400000000, -0.0003023600000000 ] - [ -0.0108172000000000, -0.0205829200000000, -0.0020575700000000 ] - [ -0.0152774400000000, -0.0011961100000000, 0.0030897600000000 ] - [ 0.0109922800000000, 0.0048845700000000, 0.0156497400000000 ] - [ 0.0027983300000000, -0.0009730800000000, 0.0009061200000000 ] - [ 0.0028198400000000, -0.0022770900000000, -0.0028153500000000 ] - [ -0.0004671700000000, -0.0002728700000000, -0.0005668300000000 ] - [ -0.0012670300000000, -0.0001912000000000, -0.0018678200000000 ] - [ -0.0005220900000000, 0.0014357700000000, 0.0008557600000000 ] - [ 0.0035870200000000, -0.0007488700000000, -0.0004562000000000 ] - [ 0.0029463600000000, 0.0004642600000000, -0.0008231900000000 ] - [ 0.0001194500000000, 0.0022877700000000, -0.0167973900000000 ] - [ -0.0019097300000000, 0.0045408700000000, -0.0018659700000000 ] - [ 0.0229135700000000, 0.0176081200000000, 0.0233713900000000 ] - [ -0.3917852800000000, -0.0018710500000000, -0.0063000400000000 ] - [ 0.0120689700000000, 0.0122920700000000, 0.0007883200000000 ] - [ 0.0066082100000000, 0.0047867900000000, -0.0007673100000000 ] - [ 0.0268604200000000, 0.0031911000000000, -0.0176072100000000 ] - [ -0.0009876800000000, -0.0013680800000000, 0.0018355400000000 ] - [ 0.0022751300000000, 0.0008593400000000, 0.0011769400000000 ] - [ 0.0018030800000000, 0.0047657600000000, -0.0013168100000000 ] - [ -0.0018869900000000, -0.0002447600000000, -0.0006532100000000 ] - [ 0.0015657500000000, 0.0002251000000000, 0.0004249200000000 ] - [ -0.0013908100000000, 0.0009519800000000, 0.0018643300000000 ] - [ -0.0022391100000000, -0.0004810600000000, -0.0005684900000000 ] - [ 0.0013929400000000, -0.0016744100000000, 0.0014285800000000 ] - [ -0.0008309900000000, -0.0001811000000000, -0.0000416900000000 ] - [ 0.0013506900000000, 0.0012466000000000, 0.0009007000000000 ] - [ 0.0003358700000000, -0.0010741900000000, 0.0029404200000000 ] - [ 0.0025674700000000, 0.0001013500000000, -0.0010571100000000 ] - [ 0.0587437600000000, 0.0647094500000000, -0.0044291900000000 ] - [ -0.0012724200000000, 0.0038801700000000, -0.0010117300000000 ] - [ -0.0044886400000000, -0.0003855700000000, -0.0004761700000000 ] - [ 0.0009893400000000, -0.0045670100000000, -0.0034752400000000 ] - [ 0.1675302700000000, -0.0123604400000000, -0.0672851000000000 ] - [ -0.0121897300000000, -0.0036411700000000, 0.0010117600000000 ] - [ -0.0047505500000000, -0.0020957000000000, -0.0010884200000000 ] - [ -0.0025558500000000, -0.0015368500000000, 0.0004908700000000 ] - [ -0.0005394900000000, 0.0003801600000000, -0.0009532000000000 ] - [ 0.0010382400000000, 0.0010959100000000, -0.0008249500000000 ] - [ -0.0024463100000000, -0.0074749000000000, 0.0114903700000000 ] - [ -0.0024583000000000, -0.0011839900000000, -0.0013295700000000 ] - [ -0.0000425200000000, 0.0014438200000000, -0.0041171300000000 ] - [ 0.0025121700000000, -0.0010371800000000, -0.0004832700000000 ] - [ -0.0008473100000000, 0.0001417500000000, -0.0025780500000000 ] - [ -0.0022043100000000, -0.0012810600000000, 0.0018924400000000 ] - [ 0.0012767500000000, -0.0002385600000000, 0.0003962200000000 ] - [ -0.0002659000000000, -0.0001779600000000, -0.0009262300000000 ] - [ -0.0023115400000000, -0.0000523600000000, -0.0004227300000000 ] - [ 0.0005901200000000, 0.0009375600000000, -0.0002081500000000 ] - [ 0.0025307400000000, 0.0002313200000000, -0.0038821000000000 ] - [ 0.0013642500000000, -0.0000277700000000, -0.0003579900000000 ] - [ 0.0022564200000000, -0.0027926500000000, 0.0006213100000000 ] - [ -0.0013132300000000, 0.0008163200000000, 0.0014644800000000 ] - [ -0.0016087500000000, 0.0007525900000000, -0.0012604000000000 ] - [ 0.0337077200000000, 0.0089068900000000, 0.0204418800000000 ] - [ -0.0033040700000000, -0.0027483200000000, 0.0017924100000000 ] - [ -0.0014349300000000, 0.0006692500000000, -0.0006374300000000 ] - [ 0.0014001900000000, -0.0017565200000000, 0.0004645600000000 ] - [ 0.0018183500000000, 0.0003355900000000, 0.0002521700000000 ] - [ -0.0005847100000000, 0.0001864500000000, 0.0003667000000000 ] - [ -0.0024441700000000, -0.0001562100000000, 0.0012871400000000 ] - [ 0.0927651200000000, -0.0592298900000000, 0.0562055800000000 ] - [ -0.0002959900000000, 0.0028822600000000, -0.0024941600000000 ] - [ -0.0054572200000000, 0.0006246600000000, -0.0003790700000000 ] - [ -0.0024049200000000, -0.0001400100000000, 0.0003428400000000 ] - [ -0.0089763600000000, 0.0071224400000000, 0.0074955300000000 ] - [ 0.0001055300000000, 0.0003693900000000, 0.0008427800000000 ] - [ -0.0008053900000000, -0.0004361400000000, 0.0004055400000000 ] - [ -0.0000072600000000, -0.0002598100000000, 0.0000724200000000 ] - [ 0.0012966000000000, -0.0008997400000000, 0.0017847200000000 ] - [ 0.0022597000000000, 0.0010218300000000, -0.0001101100000000 ] - [ -0.0019041900000000, 0.0020571300000000, -0.0028806300000000 ] - [ -0.0029780400000000, -0.0020131300000000, -0.0005509900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0133771900000000, 0.0137803800000000, 0.0070652100000000 ] - [ -0.0097035000000000, 0.0033733400000000, -0.0010265200000000 ] - [ -0.0012683300000000, 0.0009237100000000, 0.0006594500000000 ] - [ 0.0115022200000000, 0.0205313400000000, 0.0023826800000000 ] - [ 0.0147471200000000, 0.0011589700000000, -0.0034365900000000 ] - [ -0.0113317600000000, -0.0049142600000000, -0.0159142900000000 ] - [ -0.0023918600000000, 0.0006259200000000, -0.0010117100000000 ] - [ -0.0026284400000000, 0.0022191100000000, 0.0032327300000000 ] - [ 0.0006560900000000, 0.0003323400000000, 0.0001552600000000 ] - [ 0.0017057400000000, 0.0005467000000000, 0.0019902700000000 ] - [ 0.0001834400000000, -0.0014365100000000, -0.0004996600000000 ] - [ -0.0041842100000000, 0.0008060300000000, 0.0007500300000000 ] - [ -0.0023567800000000, -0.0004014400000000, 0.0005150800000000 ] - [ 0.0001548100000000, -0.0022576100000000, 0.0163983700000000 ] - [ 0.0014894900000000, -0.0042066100000000, 0.0017729200000000 ] - [ -0.0234362400000000, -0.0177943500000000, -0.0231970000000000 ] - [ 0.4007413900000000, 0.0027448500000000, -0.0016709400000000 ] - [ -0.0117553900000000, -0.0125046400000000, -0.0010152600000000 ] - [ -0.0067113500000000, -0.0045355200000000, 0.0008304500000000 ] - [ -0.0272545000000000, -0.0028568100000000, 0.0180210500000000 ] - [ 0.0010587500000000, 0.0016391800000000, -0.0021196700000000 ] - [ -0.0021874100000000, -0.0005794200000000, -0.0012261900000000 ] - [ -0.0021474800000000, -0.0051521100000000, 0.0015515200000000 ] - [ 0.0016629400000000, 0.0007624900000000, 0.0000451900000000 ] - [ -0.0018077900000000, -0.0007383600000000, 0.0001841000000000 ] - [ 0.0010458400000000, -0.0006046500000000, -0.0020994900000000 ] - [ 0.0023371100000000, 0.0002054200000000, 0.0006336300000000 ] - [ -0.0013148100000000, 0.0014201000000000, -0.0011612600000000 ] - [ 0.0007488900000000, -0.0000810800000000, -0.0002323600000000 ] - [ -0.0014374100000000, -0.0015699700000000, -0.0009952400000000 ] - [ 0.0000023200000000, 0.0014338700000000, -0.0027234400000000 ] - [ -0.0023391600000000, -0.0006260100000000, 0.0004490700000000 ] - [ -0.0591546100000000, -0.0638096000000000, 0.0039308200000000 ] - [ 0.0012061000000000, -0.0039214400000000, 0.0008049200000000 ] - [ 0.0042073100000000, 0.0004663000000000, 0.0010754400000000 ] - [ -0.0015652900000000, 0.0048815600000000, 0.0032876000000000 ] - [ -0.1766615200000000, 0.0135995500000000, 0.0722624100000000 ] - [ 0.0120638200000000, 0.0037317400000000, -0.0014634800000000 ] - [ 0.0047893500000000, 0.0021011700000000, 0.0010443700000000 ] - [ 0.0025261700000000, 0.0015677400000000, -0.0004608800000000 ] - [ 0.0006788500000000, -0.0002860500000000, 0.0013886700000000 ] - [ -0.0019192400000000, -0.0010483900000000, 0.0009746400000000 ] - [ 0.0030577200000000, 0.0077909000000000, -0.0113386400000000 ] - [ 0.0027477600000000, 0.0012615100000000, 0.0007286800000000 ] - [ 0.0001207500000000, -0.0014693400000000, 0.0043478700000000 ] - [ -0.0023769600000000, 0.0009055100000000, 0.0008546800000000 ] - [ 0.0010019400000000, -0.0000011700000000, 0.0022078100000000 ] - [ 0.0022740300000000, 0.0013166900000000, -0.0021139800000000 ] - [ -0.0009948500000000, 0.0001649300000000, 0.0002014600000000 ] - [ 0.0008520700000000, -0.0000977400000000, 0.0007189900000000 ] - [ 0.0014356700000000, -0.0000040600000000, 0.0002836000000000 ] - [ -0.0004618900000000, -0.0010434000000000, -0.0002265000000000 ] - [ -0.0025579900000000, -0.0002596900000000, 0.0038301500000000 ] - [ -0.0013365400000000, 0.0000063100000000, 0.0003923500000000 ] - [ -0.0023780500000000, 0.0026832000000000, -0.0001933700000000 ] - [ 0.0021995300000000, -0.0008669100000000, -0.0013201300000000 ] - [ 0.0010297000000000, -0.0010356200000000, 0.0014753500000000 ] - [ -0.0337157200000000, -0.0085671300000000, -0.0201028400000000 ] - [ 0.0032689100000000, 0.0027802700000000, -0.0015868600000000 ] - [ 0.0012896400000000, -0.0005313300000000, 0.0010098600000000 ] - [ -0.0013797500000000, 0.0018751100000000, -0.0004158200000000 ] - [ -0.0018524000000000, -0.0002259600000000, -0.0003017700000000 ] - [ 0.0005554900000000, -0.0002947300000000, -0.0003196900000000 ] - [ 0.0024580700000000, 0.0000481100000000, -0.0013148600000000 ] - [ -0.0905779800000000, 0.0561643500000000, -0.0537469800000000 ] - [ 0.0005266800000000, -0.0030907000000000, 0.0023975500000000 ] - [ 0.0056888100000000, -0.0008843300000000, 0.0000562600000000 ] - [ 0.0021821300000000, -0.0001306600000000, -0.0000314800000000 ] - [ 0.0087361100000000, -0.0072947100000000, -0.0073561700000000 ] - [ -0.0004898600000000, -0.0005573200000000, -0.0005495700000000 ] - [ 0.0004313000000000, 0.0006229300000000, -0.0007113900000000 ] - [ -0.0002111700000000, 0.0004530100000000, -0.0001763400000000 ] - [ -0.0015206000000000, 0.0011770700000000, -0.0021089000000000 ] - [ -0.0020653500000000, -0.0007576500000000, 0.0004152500000000 ] - [ 0.0021212500000000, -0.0018724100000000, 0.0029925600000000 ] - [ 0.0033680600000000, 0.0022079700000000, 0.0008510100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0163750000000000, 0.0132119100000000, 0.0059866700000000 ] - [ 0.0016269500000000, -0.0024379200000000, -0.0001186500000000 ] - [ 0.0004950900000000, 0.0043031300000000, -0.0000724800000000 ] - [ -0.0217381800000000, 0.0209520200000000, 0.0158258000000000 ] - [ 0.0063033600000000, 0.0114590100000000, -0.0128914700000000 ] - [ -0.0042187100000000, -0.0141106000000000, -0.0035238800000000 ] - [ -0.0011687900000000, 0.0026308000000000, -0.0007680900000000 ] - [ -0.0003277300000000, -0.0005360200000000, 0.0012461400000000 ] - [ 0.0001737400000000, 0.0013508300000000, -0.0011474500000000 ] - [ 0.0019577800000000, -0.0010697500000000, 0.0037807700000000 ] - [ 0.0004187700000000, 0.0026847800000000, 0.0005294200000000 ] - [ -0.0002186800000000, -0.0004470000000000, -0.0000162300000000 ] - [ 0.0035300800000000, 0.0029162800000000, -0.0023256100000000 ] - [ 0.0034924100000000, -0.0101329900000000, -0.0225141000000000 ] - [ -0.0018633700000000, 0.0102930600000000, -0.0035196100000000 ] - [ 0.0174125000000000, -0.0001814900000000, 0.0023288500000000 ] - [ -0.0067800400000000, -0.4115433800000000, 0.0069627000000000 ] - [ 0.0170643700000000, 0.0257127600000000, 0.0015049900000000 ] - [ -0.0024447900000000, -0.0008466800000000, 0.0005520700000000 ] - [ -0.0002108500000000, 0.0022025400000000, 0.0005465800000000 ] - [ 0.0010714700000000, 0.0064392000000000, 0.0038987100000000 ] - [ 0.0008840400000000, 0.0019124000000000, 0.0048462700000000 ] - [ -0.0003433200000000, -0.0007348800000000, -0.0000816900000000 ] - [ 0.0003864100000000, 0.0024960300000000, -0.0000409000000000 ] - [ 0.0003644500000000, -0.0027736000000000, -0.0005472800000000 ] - [ -0.0020511700000000, -0.0008073300000000, -0.0013904300000000 ] - [ -0.0023569500000000, -0.0001225000000000, -0.0018151000000000 ] - [ 0.0006955900000000, -0.0029463800000000, -0.0003489500000000 ] - [ -0.0011212000000000, 0.0024810000000000, 0.0006397400000000 ] - [ -0.0018475100000000, 0.0125457700000000, 0.0128232500000000 ] - [ -0.0011453300000000, 0.0016396900000000, -0.0014514700000000 ] - [ -0.0002461900000000, 0.0019472700000000, 0.0002591000000000 ] - [ 0.0738893400000000, 0.1923791300000000, -0.0139924300000000 ] - [ 0.0044376400000000, -0.0026383700000000, 0.0017261900000000 ] - [ 0.0025565000000000, -0.0011369500000000, 0.0003567300000000 ] - [ -0.0016886100000000, -0.0107278800000000, -0.0034850800000000 ] - [ -0.0156202900000000, 0.0315857700000000, 0.0074302400000000 ] - [ 0.0031807800000000, 0.0023462300000000, 0.0004214500000000 ] - [ -0.0099104600000000, -0.0021374900000000, -0.0068662000000000 ] - [ 0.0008833900000000, -0.0006521900000000, 0.0000791400000000 ] - [ -0.0002549200000000, -0.0024454800000000, -0.0013381500000000 ] - [ 0.0000498000000000, -0.0035725400000000, -0.0004058700000000 ] - [ -0.0001223700000000, 0.0020112200000000, -0.0021910100000000 ] - [ 0.0007597700000000, 0.0024661400000000, -0.0013100000000000 ] - [ 0.0027384300000000, -0.0007324400000000, 0.0034536200000000 ] - [ -0.0011051400000000, -0.0018269200000000, 0.0011083700000000 ] - [ 0.0011848500000000, 0.0016366600000000, 0.0015814900000000 ] - [ -0.0000220700000000, -0.0001056000000000, -0.0004070800000000 ] - [ 0.0007025900000000, -0.0011531000000000, 0.0010061300000000 ] - [ 0.0015457500000000, -0.0009521500000000, 0.0004888800000000 ] - [ -0.0005244400000000, 0.0013539800000000, -0.0001312100000000 ] - [ 0.0004137600000000, 0.0013670500000000, -0.0000617900000000 ] - [ 0.0034932100000000, 0.0011196200000000, -0.0052979200000000 ] - [ 0.0014557600000000, -0.0012458600000000, 0.0011716800000000 ] - [ 0.0010305400000000, -0.0053775600000000, -0.0020322600000000 ] - [ 0.0017851500000000, -0.0031359700000000, -0.0015119000000000 ] - [ -0.0003382700000000, 0.0008080500000000, 0.0012278500000000 ] - [ 0.0052217900000000, 0.0556111900000000, 0.0558740700000000 ] - [ -0.0072865200000000, -0.0096208000000000, 0.0072302500000000 ] - [ 0.0003821200000000, -0.0023432800000000, 0.0001704700000000 ] - [ -0.0012029500000000, -0.0022705700000000, 0.0001279000000000 ] - [ -0.0003601400000000, 0.0010201100000000, -0.0013139600000000 ] - [ -0.0002843900000000, -0.0006784600000000, 0.0004849700000000 ] - [ -0.0000071200000000, 0.0021555300000000, -0.0002640000000000 ] - [ -0.0565575600000000, 0.0923988000000000, -0.0534224400000000 ] - [ -0.0001603100000000, -0.0057875700000000, 0.0010044000000000 ] - [ 0.0044055600000000, -0.0007608000000000, 0.0008241500000000 ] - [ -0.0017717000000000, -0.0017660800000000, -0.0011535200000000 ] - [ -0.0005912900000000, 0.0023464100000000, 0.0013959000000000 ] - [ 0.0004026400000000, -0.0025417600000000, -0.0015659100000000 ] - [ -0.0013616000000000, 0.0000226100000000, 0.0011178500000000 ] - [ -0.0002020400000000, -0.0024921000000000, 0.0001910800000000 ] - [ 0.0012363200000000, -0.0012530800000000, 0.0028766600000000 ] - [ -0.0013871700000000, -0.0028338100000000, -0.0021382600000000 ] - [ -0.0021257400000000, 0.0018335100000000, -0.0011693200000000 ] - [ -0.0002897900000000, -0.0007611800000000, -0.0004488300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0162827100000000, -0.0132861200000000, -0.0063806200000000 ] - [ -0.0020345100000000, 0.0020686700000000, 0.0002169900000000 ] - [ -0.0001641000000000, -0.0043046100000000, 0.0004365900000000 ] - [ 0.0221241800000000, -0.0207125800000000, -0.0152997700000000 ] - [ -0.0068860800000000, -0.0115291700000000, 0.0126821400000000 ] - [ 0.0038299300000000, 0.0140407000000000, 0.0031311500000000 ] - [ 0.0015893300000000, -0.0029653200000000, 0.0006624900000000 ] - [ 0.0005188300000000, 0.0004707900000000, -0.0008250500000000 ] - [ 0.0000161900000000, -0.0012928900000000, 0.0007339700000000 ] - [ -0.0015269400000000, 0.0014171900000000, -0.0036639000000000 ] - [ -0.0007642700000000, -0.0026682800000000, -0.0001740300000000 ] - [ -0.0003752400000000, 0.0005107700000000, 0.0003235300000000 ] - [ -0.0029260700000000, -0.0028520100000000, 0.0020129800000000 ] - [ -0.0031190200000000, 0.0100616400000000, 0.0221295300000000 ] - [ 0.0014486700000000, -0.0099395800000000, 0.0034034800000000 ] - [ -0.0176410400000000, 0.0003158800000000, -0.0019454300000000 ] - [ -0.0020312600000000, 0.4026896000000000, -0.0063261700000000 ] - [ -0.0166206800000000, -0.0257781000000000, -0.0018199600000000 ] - [ 0.0023467800000000, 0.0011325500000000, -0.0004815200000000 ] - [ 0.0001031300000000, -0.0019432300000000, -0.0002150400000000 ] - [ -0.0009952600000000, -0.0061630100000000, -0.0041534300000000 ] - [ -0.0007935000000000, -0.0016316300000000, -0.0048762400000000 ] - [ 0.0000079800000000, 0.0003877200000000, 0.0003110700000000 ] - [ -0.0006213900000000, -0.0019723700000000, -0.0005610600000000 ] - [ -0.0005996000000000, 0.0022450800000000, 0.0011556500000000 ] - [ 0.0017084000000000, 0.0011666400000000, 0.0011587600000000 ] - [ 0.0024392700000000, -0.0001562000000000, 0.0018712200000000 ] - [ -0.0006165600000000, 0.0026730500000000, 0.0006237000000000 ] - [ 0.0010560600000000, -0.0027433400000000, -0.0009194000000000 ] - [ 0.0017576600000000, -0.0127986600000000, -0.0130263000000000 ] - [ 0.0014735700000000, -0.0012845000000000, 0.0016643600000000 ] - [ 0.0004816000000000, -0.0024557000000000, -0.0008725700000000 ] - [ -0.0688133600000000, -0.1816628900000000, 0.0122651300000000 ] - [ -0.0044835900000000, 0.0026125300000000, -0.0019225300000000 ] - [ -0.0028441600000000, 0.0012044200000000, 0.0002382000000000 ] - [ 0.0010952100000000, 0.0109984500000000, 0.0032809300000000 ] - [ 0.0175755300000000, -0.0317523300000000, -0.0080760500000000 ] - [ -0.0033343300000000, -0.0022557100000000, -0.0008496600000000 ] - [ 0.0098904000000000, 0.0021302800000000, 0.0067945000000000 ] - [ -0.0009148500000000, 0.0006665800000000, -0.0000481400000000 ] - [ 0.0003865300000000, 0.0025399200000000, 0.0017631000000000 ] - [ -0.0009255100000000, 0.0036194300000000, 0.0005438700000000 ] - [ 0.0006912400000000, -0.0017484500000000, 0.0024105400000000 ] - [ -0.0004697500000000, -0.0023768700000000, 0.0007043700000000 ] - [ -0.0026715500000000, 0.0006943300000000, -0.0032317500000000 ] - [ 0.0012549500000000, 0.0016804600000000, -0.0007427500000000 ] - [ -0.0010325300000000, -0.0014962000000000, -0.0019468800000000 ] - [ 0.0000894400000000, 0.0001274000000000, 0.0001979800000000 ] - [ -0.0004134800000000, 0.0010751500000000, -0.0004077400000000 ] - [ -0.0009688100000000, 0.0006690600000000, -0.0006929800000000 ] - [ -0.0003531500000000, -0.0014007600000000, -0.0000139800000000 ] - [ -0.0002811400000000, -0.0014603600000000, -0.0003729300000000 ] - [ -0.0035041600000000, -0.0011458800000000, 0.0052296600000000 ] - [ -0.0014177500000000, 0.0012226900000000, -0.0011310400000000 ] - [ -0.0011736000000000, 0.0052718700000000, 0.0024830700000000 ] - [ -0.0009095600000000, 0.0030809200000000, 0.0016530600000000 ] - [ -0.0002367200000000, -0.0010797500000000, -0.0010089500000000 ] - [ -0.0056515800000000, -0.0555030400000000, -0.0574486900000000 ] - [ 0.0072435100000000, 0.0096562200000000, -0.0070368000000000 ] - [ -0.0005240600000000, 0.0024776600000000, 0.0002047400000000 ] - [ 0.0012524200000000, 0.0023911500000000, -0.0000821400000000 ] - [ 0.0003309200000000, -0.0009019500000000, 0.0012614000000000 ] - [ 0.0002538400000000, 0.0005677900000000, -0.0004389500000000 ] - [ 0.0000333600000000, -0.0022602600000000, 0.0002174000000000 ] - [ 0.0599317700000000, -0.0944760200000000, 0.0558856100000000 ] - [ 0.0003747000000000, 0.0055859400000000, -0.0011141600000000 ] - [ -0.0041586200000000, 0.0004793900000000, -0.0011383900000000 ] - [ 0.0015409900000000, 0.0014941500000000, 0.0014588400000000 ] - [ 0.0003604000000000, -0.0025167300000000, -0.0012884000000000 ] - [ -0.0007851000000000, 0.0023496800000000, 0.0018584100000000 ] - [ 0.0009697000000000, 0.0001628700000000, -0.0014135500000000 ] - [ -0.0000223500000000, 0.0026850900000000, -0.0002925200000000 ] - [ -0.0014512700000000, 0.0015230900000000, -0.0031856000000000 ] - [ 0.0015933000000000, 0.0030664300000000, 0.0024411700000000 ] - [ 0.0023377500000000, -0.0016343000000000, 0.0012661900000000 ] - [ 0.0006662300000000, 0.0009355700000000, 0.0007493000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0019738100000000, -0.0039902400000000, -0.0149278800000000 ] - [ -0.0043772100000000, 0.0015356500000000, -0.0012000000000000 ] - [ 0.0004607700000000, 0.0003797600000000, -0.0000880000000000 ] - [ -0.0014258400000000, 0.0160722500000000, -0.0000539500000000 ] - [ -0.0048217200000000, -0.0141145100000000, 0.0115847200000000 ] - [ 0.0121705500000000, 0.0058753900000000, 0.0129593900000000 ] - [ 0.0011431000000000, -0.0012639700000000, 0.0021722900000000 ] - [ -0.0002785900000000, 0.0005949800000000, 0.0026016800000000 ] - [ 0.0006314500000000, 0.0005149600000000, 0.0030611100000000 ] - [ 0.0035878900000000, -0.0006277900000000, 0.0091927100000000 ] - [ 0.0020498100000000, 0.0028349300000000, 0.0030059100000000 ] - [ 0.0005388500000000, 0.0001977500000000, 0.0013055900000000 ] - [ -0.0011868300000000, -0.0005856800000000, 0.0000010400000000 ] - [ -0.0164382200000000, -0.0224392700000000, 0.0189908900000000 ] - [ 0.0001855800000000, 0.0021344500000000, -0.0015163500000000 ] - [ 0.0229360700000000, 0.0029625100000000, -0.0121130600000000 ] - [ -0.0018940900000000, 0.0109601800000000, -0.3806066300000000 ] - [ -0.0010763400000000, -0.0011930700000000, 0.0015004300000000 ] - [ 0.0013268700000000, -0.0017674100000000, -0.0007571100000000 ] - [ -0.0137752400000000, -0.0017194600000000, 0.0135696600000000 ] - [ -0.0007136100000000, -0.0021855000000000, -0.0012910100000000 ] - [ 0.0001187300000000, -0.0001057000000000, -0.0006838900000000 ] - [ -0.0011622300000000, -0.0012921200000000, 0.0026805100000000 ] - [ -0.0004687600000000, -0.0000014600000000, 0.0011129400000000 ] - [ -0.0002348100000000, 0.0005926100000000, 0.0020642500000000 ] - [ -0.0042014900000000, 0.0013602600000000, 0.0064707500000000 ] - [ 0.0012484500000000, -0.0014871700000000, 0.0012697600000000 ] - [ 0.0017396700000000, -0.0027332300000000, 0.0004943900000000 ] - [ -0.0052066800000000, 0.0008305300000000, 0.0019673700000000 ] - [ -0.0035582000000000, 0.0172995200000000, 0.0269919500000000 ] - [ 0.0004328700000000, 0.0005315200000000, -0.0025647100000000 ] - [ 0.0008704700000000, 0.0003073400000000, -0.0022830700000000 ] - [ -0.0077044100000000, -0.0189487500000000, 0.0319049500000000 ] - [ 0.0011904200000000, -0.0026208900000000, 0.0013624000000000 ] - [ -0.0015804500000000, 0.0009828300000000, 0.0016184200000000 ] - [ -0.0009162300000000, 0.0037291100000000, 0.0024579200000000 ] - [ -0.0621598900000000, 0.0053572800000000, 0.0596926100000000 ] - [ 0.0056256600000000, 0.0039179700000000, 0.0012979000000000 ] - [ 0.0025154200000000, -0.0004741500000000, 0.0021007800000000 ] - [ -0.0003949200000000, 0.0009932800000000, -0.0009565100000000 ] - [ 0.0000764100000000, 0.0008078300000000, -0.0001432800000000 ] - [ -0.0004211400000000, 0.0020847100000000, -0.0005772400000000 ] - [ 0.0025805000000000, 0.0013794700000000, -0.0052305400000000 ] - [ -0.0005435800000000, -0.0009819900000000, -0.0015903700000000 ] - [ -0.0013352200000000, 0.0003640400000000, -0.0055991900000000 ] - [ 0.0014087800000000, 0.0010877700000000, -0.0023396100000000 ] - [ 0.0002302700000000, 0.0004014000000000, -0.0040875500000000 ] - [ -0.0004134700000000, -0.0001721300000000, -0.0025290200000000 ] - [ 0.0001995300000000, 0.0002759100000000, -0.0013987300000000 ] - [ 0.0016437400000000, -0.0004561200000000, -0.0028047200000000 ] - [ -0.0011847500000000, 0.0004575700000000, -0.0010926900000000 ] - [ -0.0008318200000000, 0.0012757900000000, -0.0014988900000000 ] - [ 0.0034626500000000, -0.0012740500000000, -0.0120433700000000 ] - [ -0.0009388400000000, -0.0000342200000000, 0.0006175300000000 ] - [ 0.0073511300000000, -0.0105554800000000, -0.0022370800000000 ] - [ 0.0015662600000000, 0.0008062600000000, 0.0027651600000000 ] - [ -0.0002974500000000, 0.0003660300000000, 0.0014211600000000 ] - [ 0.0148625000000000, 0.0614976600000000, 0.1638716800000000 ] - [ -0.0005352000000000, 0.0008812500000000, 0.0024896700000000 ] - [ 0.0002377100000000, -0.0001056000000000, 0.0014446800000000 ] - [ -0.0001635300000000, -0.0003694200000000, 0.0021398100000000 ] - [ -0.0000300500000000, -0.0011493800000000, -0.0020556500000000 ] - [ -0.0002850900000000, -0.0003600600000000, -0.0004650300000000 ] - [ 0.0016588700000000, -0.0004738200000000, 0.0013006100000000 ] - [ 0.0549573700000000, -0.0562830200000000, 0.0869629000000000 ] - [ -0.0004617500000000, 0.0037828900000000, -0.0006748900000000 ] - [ -0.0025526900000000, 0.0019412100000000, -0.0008686900000000 ] - [ 0.0002508900000000, -0.0000893000000000, 0.0001761600000000 ] - [ 0.0022175000000000, -0.0018281200000000, -0.0027739100000000 ] - [ 0.0001167600000000, -0.0002860700000000, -0.0003360100000000 ] - [ 0.0010726000000000, 0.0003817600000000, -0.0025207900000000 ] - [ 0.0010033900000000, -0.0016678300000000, -0.0019083200000000 ] - [ -0.0014248600000000, 0.0026152900000000, -0.0020136300000000 ] - [ -0.0070131100000000, -0.0071928100000000, -0.0092682500000000 ] - [ -0.0031669300000000, 0.0013603500000000, -0.0015468600000000 ] - [ -0.0004680500000000, -0.0009024600000000, 0.0000247600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022010300000000, 0.0039822100000000, 0.0145819900000000 ] - [ 0.0039709900000000, -0.0018965000000000, 0.0013057100000000 ] - [ -0.0001160100000000, -0.0003875000000000, 0.0004418700000000 ] - [ 0.0019875300000000, -0.0161028300000000, 0.0003016300000000 ] - [ 0.0042365200000000, 0.0139545900000000, -0.0118754500000000 ] - [ -0.0124110300000000, -0.0058893900000000, -0.0132977700000000 ] - [ -0.0007197500000000, 0.0009166800000000, -0.0022929500000000 ] - [ 0.0004701300000000, -0.0006560400000000, -0.0021967700000000 ] - [ -0.0004371800000000, -0.0004448800000000, -0.0034779000000000 ] - [ -0.0031779900000000, 0.0009685500000000, -0.0090904700000000 ] - [ -0.0023948900000000, -0.0028298100000000, -0.0026490700000000 ] - [ -0.0011335600000000, -0.0001351600000000, -0.0009972000000000 ] - [ 0.0017919000000000, 0.0006489000000000, -0.0003064600000000 ] - [ 0.0170113500000000, 0.0226660400000000, -0.0196469800000000 ] - [ -0.0006163300000000, -0.0018021300000000, 0.0014274800000000 ] - [ -0.0231311100000000, -0.0029215600000000, 0.0126222300000000 ] - [ 0.0028660900000000, -0.0021957100000000, 0.3901013100000000 ] - [ 0.0014695100000000, 0.0008723900000000, -0.0017199300000000 ] - [ -0.0014225700000000, 0.0020520400000000, 0.0008132000000000 ] - [ 0.0135546600000000, 0.0019838500000000, -0.0133171200000000 ] - [ 0.0007961500000000, 0.0024590800000000, 0.0010078900000000 ] - [ -0.0000299000000000, 0.0003801800000000, 0.0006171700000000 ] - [ 0.0008207200000000, 0.0009281300000000, -0.0024512500000000 ] - [ 0.0002296900000000, 0.0005184800000000, -0.0017273400000000 ] - [ 0.0000060500000000, -0.0011101700000000, -0.0014606500000000 ] - [ 0.0038847800000000, -0.0010054500000000, -0.0067121300000000 ] - [ -0.0011671600000000, 0.0012193300000000, -0.0012048400000000 ] - [ -0.0016696200000000, 0.0024773300000000, -0.0002164200000000 ] - [ 0.0051623600000000, -0.0010962300000000, -0.0022485900000000 ] - [ 0.0033830200000000, -0.0176963200000000, -0.0273695700000000 ] - [ -0.0000953000000000, -0.0001788900000000, 0.0028007100000000 ] - [ -0.0006357700000000, -0.0008240200000000, 0.0016869900000000 ] - [ 0.0070710600000000, 0.0176992000000000, -0.0319971000000000 ] - [ -0.0012623200000000, 0.0026034200000000, -0.0015762100000000 ] - [ 0.0012993100000000, -0.0009137900000000, -0.0010238300000000 ] - [ 0.0003458200000000, -0.0034379900000000, -0.0026643000000000 ] - [ 0.0617804200000000, -0.0051558800000000, -0.0599343200000000 ] - [ -0.0058043300000000, -0.0038459900000000, -0.0017305200000000 ] - [ -0.0024753900000000, 0.0005033600000000, -0.0021262500000000 ] - [ 0.0003648400000000, -0.0009725400000000, 0.0009973300000000 ] - [ 0.0000565400000000, -0.0007097800000000, 0.0005858100000000 ] - [ -0.0004579300000000, -0.0020319900000000, 0.0007276500000000 ] - [ -0.0019857600000000, -0.0010922900000000, 0.0054451400000000 ] - [ 0.0008281800000000, 0.0010572500000000, 0.0009984800000000 ] - [ 0.0013887300000000, -0.0003806200000000, 0.0058142100000000 ] - [ -0.0012616800000000, -0.0012234700000000, 0.0027093000000000 ] - [ -0.0000871500000000, -0.0002650900000000, 0.0037231600000000 ] - [ 0.0004833700000000, 0.0002027900000000, 0.0023179700000000 ] - [ 0.0000918700000000, -0.0003564100000000, 0.0019983200000000 ] - [ -0.0010746300000000, 0.0001805200000000, 0.0025978700000000 ] - [ 0.0003076600000000, -0.0005114700000000, 0.0009501200000000 ] - [ 0.0009709600000000, -0.0013801200000000, 0.0010633800000000 ] - [ -0.0034839600000000, 0.0012637300000000, 0.0120188900000000 ] - [ 0.0009788000000000, 0.0000114600000000, -0.0005883000000000 ] - [ -0.0075247500000000, 0.0105107400000000, 0.0027035800000000 ] - [ -0.0006961000000000, -0.0008645800000000, -0.0026378900000000 ] - [ -0.0002819800000000, -0.0006428500000000, -0.0012174300000000 ] - [ -0.0166680000000000, -0.0663555500000000, -0.1744442800000000 ] - [ 0.0004588900000000, -0.0008616300000000, -0.0022995500000000 ] - [ -0.0003880300000000, 0.0002426100000000, -0.0010815800000000 ] - [ 0.0001953200000000, 0.0004837100000000, -0.0020978500000000 ] - [ -0.0000012700000000, 0.0012440600000000, 0.0019971800000000 ] - [ 0.0002528200000000, 0.0002499300000000, 0.0005140100000000 ] - [ -0.0016374100000000, 0.0003643700000000, -0.0013575400000000 ] - [ -0.0520851700000000, 0.0535032800000000, -0.0859012500000000 ] - [ 0.0006839400000000, -0.0039993500000000, 0.0005852100000000 ] - [ 0.0027887300000000, -0.0022161400000000, 0.0005652400000000 ] - [ -0.0004741700000000, -0.0001790500000000, 0.0001427100000000 ] - [ -0.0024517400000000, 0.0016482800000000, 0.0029125500000000 ] - [ -0.0005005000000000, 0.0001050400000000, 0.0006451300000000 ] - [ -0.0014612600000000, -0.0001936300000000, 0.0022240600000000 ] - [ -0.0012325100000000, 0.0018712400000000, 0.0018092300000000 ] - [ 0.0012109000000000, -0.0023520100000000, 0.0016945800000000 ] - [ 0.0072050900000000, 0.0074148100000000, 0.0095596900000000 ] - [ 0.0033965600000000, -0.0011706500000000, 0.0016516100000000 ] - [ 0.0008540200000000, 0.0010978500000000, 0.0002764600000000 ]- atom: 18 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0048056200000000, -0.0007330000000000, 0.0021415400000000 ] - [ 0.0193964100000000, -0.0022833300000000, -0.0017106700000000 ] - [ 0.0037300800000000, 0.0018290000000000, -0.0007738500000000 ] - [ 0.0311895400000000, -0.0016128400000000, -0.0119265000000000 ] - [ 0.0001552000000000, -0.0006507100000000, -0.0028972800000000 ] - [ -0.0096764300000000, -0.0113477500000000, 0.0015206500000000 ] - [ -0.0007910500000000, 0.0000745500000000, -0.0013275200000000 ] - [ 0.0044421300000000, 0.0001848400000000, 0.0007356100000000 ] - [ -0.0030365400000000, 0.0004076800000000, -0.0008849800000000 ] - [ 0.0011574700000000, -0.0002186100000000, 0.0005249800000000 ] - [ 0.0008438400000000, 0.0004880600000000, 0.0001319400000000 ] - [ 0.0010503000000000, -0.0010178600000000, -0.0001221200000000 ] - [ 0.0087210600000000, 0.0049239500000000, -0.0081787900000000 ] - [ -0.0107052500000000, -0.0052329800000000, 0.0119481000000000 ] - [ -0.0021808700000000, -0.0102040300000000, 0.0193563200000000 ] - [ 0.0039299300000000, 0.0007285700000000, 0.0013897200000000 ] - [ 0.0119662300000000, 0.0170233400000000, -0.0009892300000000 ] - [ -0.3513822100000000, 0.0028227800000000, -0.0352485000000000 ] - [ 0.0008086800000000, -0.0003017400000000, 0.0000098000000000 ] - [ 0.0043202000000000, 0.0002013100000000, -0.0023401200000000 ] - [ -0.0090357500000000, -0.0057416800000000, -0.0153677900000000 ] - [ 0.0112851300000000, 0.0136852200000000, 0.0233969400000000 ] - [ 0.0009591200000000, -0.0000812100000000, 0.0000956000000000 ] - [ 0.0018617500000000, 0.0004360600000000, -0.0012930500000000 ] - [ -0.0013386900000000, -0.0021308500000000, 0.0043494900000000 ] - [ -0.0018632700000000, -0.0000562800000000, 0.0007654600000000 ] - [ 0.0011691600000000, 0.0005227500000000, 0.0003664500000000 ] - [ 0.0017008400000000, -0.0015028900000000, -0.0001523000000000 ] - [ -0.0015315400000000, 0.0008351600000000, 0.0005078600000000 ] - [ -0.0012419900000000, 0.0021440800000000, 0.0035632400000000 ] - [ 0.0027646000000000, -0.0000229600000000, 0.0018923400000000 ] - [ 0.0002787500000000, 0.0010534500000000, -0.0005708100000000 ] - [ 0.0935508800000000, 0.0766805600000000, 0.0100415600000000 ] - [ -0.0085477000000000, 0.0000420800000000, -0.0023857400000000 ] - [ 0.0001442300000000, -0.0002794100000000, 0.0003275100000000 ] - [ 0.0646551100000000, -0.0469611200000000, -0.0236138400000000 ] - [ -0.0067959200000000, -0.0041984200000000, 0.0015509400000000 ] - [ -0.0030834800000000, 0.0013177300000000, -0.0001252700000000 ] - [ 0.1132038800000000, -0.0297679500000000, 0.0702242800000000 ] - [ -0.0007221600000000, -0.0000342100000000, -0.0002393000000000 ] - [ 0.0067538000000000, -0.0072187500000000, -0.0007745500000000 ] - [ -0.0011462200000000, 0.0022731000000000, 0.0056714300000000 ] - [ -0.0008262700000000, -0.0001154900000000, 0.0011133200000000 ] - [ -0.0038534500000000, 0.0007227600000000, -0.0104942500000000 ] - [ 0.0033232900000000, 0.0036832400000000, 0.0000361200000000 ] - [ -0.0010574000000000, 0.0003404800000000, 0.0006671000000000 ] - [ 0.0008382500000000, 0.0016106900000000, -0.0019581500000000 ] - [ -0.0012225200000000, 0.0003196700000000, 0.0003527800000000 ] - [ -0.0002040000000000, -0.0005307800000000, 0.0009635800000000 ] - [ 0.0007136300000000, -0.0000845200000000, -0.0003036100000000 ] - [ -0.0018641200000000, 0.0010133700000000, -0.0016412100000000 ] - [ -0.0011869700000000, 0.0002212400000000, -0.0004094900000000 ] - [ 0.0008903900000000, -0.0000621600000000, -0.0013019200000000 ] - [ -0.0012291700000000, 0.0002863700000000, -0.0000700100000000 ] - [ 0.0011591600000000, -0.0008592600000000, -0.0008443100000000 ] - [ 0.0009007400000000, -0.0015517400000000, -0.0001918800000000 ] - [ -0.0027224100000000, -0.0003918400000000, 0.0010664700000000 ] - [ -0.0035659500000000, -0.0074600700000000, -0.0061526500000000 ] - [ 0.0442849000000000, 0.0097543700000000, -0.0369945500000000 ] - [ -0.0019890800000000, -0.0007414300000000, 0.0001605700000000 ] - [ -0.0009520900000000, -0.0000908900000000, 0.0000126800000000 ] - [ 0.0009983800000000, -0.0001919600000000, 0.0009118300000000 ] - [ -0.0003682200000000, -0.0004858000000000, -0.0002928100000000 ] - [ 0.0015269900000000, 0.0011741900000000, 0.0006964100000000 ] - [ 0.0026286700000000, -0.0085136300000000, 0.0044181400000000 ] - [ 0.0044840600000000, 0.0064648000000000, 0.0041628000000000 ] - [ -0.0000955900000000, 0.0020433200000000, 0.0004458900000000 ] - [ -0.0076356900000000, -0.0043287100000000, -0.0029546100000000 ] - [ -0.0040968700000000, 0.0005543500000000, 0.0009547700000000 ] - [ -0.0027514900000000, 0.0007329200000000, 0.0015820400000000 ] - [ 0.0017802500000000, 0.0014310000000000, -0.0009344400000000 ] - [ 0.0014160100000000, -0.0015016100000000, 0.0006413900000000 ] - [ 0.0016631300000000, 0.0008944300000000, -0.0007988300000000 ] - [ -0.0009897100000000, -0.0010673300000000, -0.0016180500000000 ] - [ -0.0013064600000000, 0.0012974500000000, -0.0008437600000000 ] - [ -0.0008440300000000, -0.0006431600000000, 0.0000291000000000 ]- atom: 18 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0046185400000000, 0.0006589500000000, -0.0025640900000000 ] - [ -0.0197423200000000, 0.0018974600000000, 0.0018433600000000 ] - [ -0.0033816000000000, -0.0018212300000000, 0.0011317100000000 ] - [ -0.0309750600000000, 0.0015411100000000, 0.0124389800000000 ] - [ -0.0007571400000000, 0.0005768200000000, 0.0025957200000000 ] - [ 0.0093362600000000, 0.0113657400000000, -0.0018853200000000 ] - [ 0.0012158900000000, -0.0004142500000000, 0.0012272700000000 ] - [ -0.0042591400000000, -0.0002487300000000, -0.0003126900000000 ] - [ 0.0032275600000000, -0.0003476200000000, 0.0004850600000000 ] - [ -0.0007363000000000, 0.0005674600000000, -0.0004185200000000 ] - [ -0.0011861800000000, -0.0004802600000000, 0.0002235500000000 ] - [ -0.0016471000000000, 0.0010800000000000, 0.0004244100000000 ] - [ -0.0081667200000000, -0.0048621400000000, 0.0078306400000000 ] - [ 0.0111219400000000, 0.0052930100000000, -0.0122282200000000 ] - [ 0.0018213600000000, 0.0106463800000000, -0.0195357200000000 ] - [ -0.0041212200000000, -0.0006723200000000, -0.0009828100000000 ] - [ -0.0118586500000000, -0.0166615700000000, 0.0015561600000000 ] - [ 0.3524419800000000, 0.0007585100000000, 0.0300537300000000 ] - [ -0.0008994300000000, 0.0005755500000000, 0.0000538400000000 ] - [ -0.0044076800000000, 0.0000602100000000, 0.0026239500000000 ] - [ 0.0090580600000000, 0.0059876400000000, 0.0150413100000000 ] - [ -0.0111002200000000, -0.0134699500000000, -0.0233163600000000 ] - [ -0.0012952800000000, -0.0002744100000000, 0.0001364900000000 ] - [ -0.0020882700000000, 0.0000847600000000, 0.0006897700000000 ] - [ 0.0010982100000000, 0.0016286500000000, -0.0037364400000000 ] - [ 0.0015341000000000, 0.0004134600000000, -0.0009904600000000 ] - [ -0.0010796500000000, -0.0007948200000000, -0.0003074500000000 ] - [ -0.0016299000000000, 0.0012389200000000, 0.0004214000000000 ] - [ 0.0014562100000000, -0.0011091200000000, -0.0007824900000000 ] - [ 0.0011519600000000, -0.0024249100000000, -0.0036263400000000 ] - [ -0.0024346100000000, 0.0003770600000000, -0.0016831500000000 ] - [ -0.0000552700000000, -0.0015654500000000, -0.0000429200000000 ] - [ -0.0966714500000000, -0.0809588900000000, -0.0111084100000000 ] - [ 0.0085007000000000, -0.0000794600000000, 0.0021902700000000 ] - [ -0.0004299700000000, 0.0003550500000000, 0.0002724200000000 ] - [ -0.0664605000000000, 0.0495531000000000, 0.0244201300000000 ] - [ 0.0076720300000000, 0.0042634900000000, -0.0016824000000000 ] - [ 0.0029528800000000, -0.0012158200000000, -0.0003111700000000 ] - [ -0.1090300900000000, 0.0278029900000000, -0.0660039200000000 ] - [ 0.0006869900000000, 0.0000551700000000, 0.0002711900000000 ] - [ -0.0066179900000000, 0.0072899500000000, 0.0011673700000000 ] - [ 0.0002701200000000, -0.0022212100000000, -0.0054962800000000 ] - [ 0.0014056300000000, 0.0003948400000000, -0.0009070100000000 ] - [ 0.0041329900000000, -0.0006385500000000, 0.0099509700000000 ] - [ -0.0032525800000000, -0.0037061400000000, 0.0001669600000000 ] - [ 0.0012046200000000, -0.0004773400000000, -0.0003006200000000 ] - [ -0.0006920100000000, -0.0014779400000000, 0.0015894400000000 ] - [ 0.0012908400000000, -0.0002932400000000, -0.0005643200000000 ] - [ 0.0004869400000000, 0.0004527300000000, -0.0003645900000000 ] - [ -0.0001355700000000, -0.0001894500000000, 0.0000901100000000 ] - [ 0.0009939100000000, -0.0010711500000000, 0.0015015700000000 ] - [ 0.0013204800000000, -0.0003227500000000, -0.0000248800000000 ] - [ -0.0009268100000000, 0.0000410800000000, 0.0012672100000000 ] - [ 0.0012582600000000, -0.0003122600000000, 0.0001112700000000 ] - [ -0.0012903500000000, 0.0007623700000000, 0.0012803100000000 ] - [ -0.0000171200000000, 0.0015133500000000, 0.0003392200000000 ] - [ 0.0021479700000000, 0.0001117000000000, -0.0008461100000000 ] - [ 0.0032792000000000, 0.0073569400000000, 0.0055458900000000 ] - [ -0.0447182900000000, -0.0097450800000000, 0.0373324000000000 ] - [ 0.0018470800000000, 0.0008738200000000, 0.0002234200000000 ] - [ 0.0009751400000000, 0.0002052600000000, 0.0000369700000000 ] - [ -0.0010307900000000, 0.0003003800000000, -0.0009637300000000 ] - [ 0.0003386800000000, 0.0003763600000000, 0.0003406400000000 ] - [ -0.0014970400000000, -0.0012769000000000, -0.0007360900000000 ] - [ -0.0022401600000000, 0.0083688300000000, -0.0047308500000000 ] - [ -0.0042459600000000, -0.0066646200000000, -0.0042631600000000 ] - [ 0.0003170100000000, -0.0023154800000000, -0.0007631100000000 ] - [ 0.0074003000000000, 0.0040715300000000, 0.0032482200000000 ] - [ 0.0038802200000000, -0.0007491400000000, -0.0008534000000000 ] - [ 0.0023680200000000, -0.0009244800000000, -0.0012894400000000 ] - [ -0.0021686800000000, -0.0012560700000000, 0.0006236000000000 ] - [ -0.0016410700000000, 0.0017093100000000, -0.0007591600000000 ] - [ -0.0018892100000000, -0.0006275900000000, 0.0004829200000000 ] - [ 0.0012051800000000, 0.0013380200000000, 0.0019296400000000 ] - [ 0.0015298300000000, -0.0011058200000000, 0.0009488100000000 ] - [ 0.0012303000000000, 0.0008282000000000, 0.0002733000000000 ]- atom: 18 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001786900000000, 0.0074102500000000, -0.0010565200000000 ] - [ -0.0043616100000000, -0.0012095100000000, 0.0013402900000000 ] - [ -0.0005067800000000, -0.0012996400000000, 0.0013276700000000 ] - [ 0.0000281100000000, -0.0185862200000000, -0.0042792700000000 ] - [ -0.0008099000000000, 0.0054166000000000, -0.0011692300000000 ] - [ -0.0037176800000000, 0.0065352000000000, -0.0105363700000000 ] - [ 0.0017100800000000, 0.0023798800000000, 0.0009237400000000 ] - [ -0.0005466700000000, -0.0007317100000000, -0.0008564000000000 ] - [ -0.0002169500000000, -0.0024214000000000, 0.0012607900000000 ] - [ 0.0005088000000000, 0.0003030700000000, 0.0006062000000000 ] - [ -0.0002611900000000, 0.0016292800000000, 0.0003421900000000 ] - [ -0.0008060000000000, 0.0014259000000000, 0.0011059400000000 ] - [ 0.0068135100000000, 0.0023875500000000, -0.0046261900000000 ] - [ -0.0029209300000000, -0.0053491600000000, 0.0239275600000000 ] - [ -0.0134239300000000, 0.0103852900000000, -0.0233365000000000 ] - [ 0.0019705900000000, 0.0027865700000000, 0.0010686500000000 ] - [ 0.0123873400000000, 0.0259315800000000, -0.0007547700000000 ] - [ 0.0054761800000000, -0.3201511900000000, 0.0190098700000000 ] - [ 0.0001552100000000, 0.0021336300000000, -0.0000043100000000 ] - [ 0.0024648100000000, 0.0001544900000000, -0.0031642700000000 ] - [ 0.0029515300000000, 0.0222330900000000, 0.0247573400000000 ] - [ 0.0047254900000000, -0.0082417100000000, -0.0028267800000000 ] - [ -0.0002631700000000, 0.0011804500000000, 0.0000953100000000 ] - [ -0.0050762300000000, -0.0003031000000000, 0.0008075200000000 ] - [ 0.0006602600000000, -0.0012391300000000, -0.0008786400000000 ] - [ -0.0004018900000000, 0.0016336800000000, 0.0003991700000000 ] - [ 0.0000525700000000, -0.0018786200000000, 0.0003022400000000 ] - [ 0.0000696900000000, -0.0011574300000000, 0.0003592300000000 ] - [ -0.0002248100000000, 0.0015166100000000, -0.0006027100000000 ] - [ -0.0019087800000000, 0.0040165000000000, 0.0028673900000000 ] - [ 0.0003668700000000, -0.0018324900000000, 0.0012432300000000 ] - [ 0.0013773200000000, 0.0011982300000000, 0.0000493600000000 ] - [ 0.0700235600000000, 0.1100890200000000, 0.0093702900000000 ] - [ 0.0006190900000000, 0.0025656700000000, -0.0008938600000000 ] - [ -0.0005675400000000, -0.0012678700000000, -0.0001532500000000 ] - [ -0.0442092500000000, 0.0971582800000000, 0.0329160800000000 ] - [ -0.0076639000000000, -0.0038162800000000, 0.0038465800000000 ] - [ -0.0016117400000000, -0.0012771900000000, 0.0005847000000000 ] - [ -0.0338112600000000, 0.0432350300000000, -0.0269565500000000 ] - [ -0.0002030900000000, -0.0007331000000000, 0.0003745700000000 ] - [ -0.0054207000000000, 0.0026880100000000, -0.0039225400000000 ] - [ 0.0023366900000000, -0.0049372400000000, -0.0080513700000000 ] - [ 0.0002429800000000, -0.0012102500000000, 0.0015045500000000 ] - [ 0.0008809400000000, 0.0005607400000000, 0.0029329900000000 ] - [ -0.0001421200000000, -0.0021959900000000, 0.0001813800000000 ] - [ 0.0014712000000000, -0.0014243900000000, -0.0000296700000000 ] - [ 0.0001612100000000, -0.0004061300000000, 0.0006719300000000 ] - [ 0.0003350700000000, -0.0009270400000000, -0.0002852200000000 ] - [ 0.0014241900000000, 0.0006381600000000, -0.0005062300000000 ] - [ 0.0003445400000000, -0.0015750200000000, 0.0001672700000000 ] - [ -0.0003049700000000, 0.0003233100000000, 0.0002313800000000 ] - [ 0.0004437100000000, 0.0010042900000000, -0.0000830100000000 ] - [ 0.0002613300000000, -0.0007055100000000, -0.0006767900000000 ] - [ 0.0015230500000000, 0.0012560400000000, 0.0001118800000000 ] - [ 0.0006182200000000, -0.0036923700000000, 0.0003847100000000 ] - [ -0.0000376300000000, -0.0021931100000000, 0.0000062300000000 ] - [ -0.0007827700000000, 0.0013040600000000, -0.0005701100000000 ] - [ -0.0024026600000000, -0.0072152900000000, -0.0051650700000000 ] - [ 0.0069191200000000, 0.0456966300000000, -0.0384287200000000 ] - [ -0.0015085200000000, -0.0001530400000000, -0.0008263900000000 ] - [ 0.0012780200000000, -0.0017938000000000, 0.0000583900000000 ] - [ -0.0001335800000000, 0.0009881400000000, 0.0009754700000000 ] - [ -0.0007443200000000, -0.0000548200000000, 0.0006544000000000 ] - [ 0.0008577400000000, -0.0008674000000000, -0.0010975300000000 ] - [ 0.0005780000000000, -0.0088673000000000, 0.0026525300000000 ] - [ -0.0018459100000000, -0.0081570800000000, -0.0022212500000000 ] - [ 0.0003323700000000, -0.0021139300000000, 0.0001096600000000 ] - [ 0.0046411600000000, 0.0046247500000000, 0.0029285100000000 ] - [ 0.0004747900000000, 0.0010537000000000, 0.0003831200000000 ] - [ 0.0009787700000000, 0.0018972800000000, 0.0011402100000000 ] - [ 0.0002042100000000, 0.0031791600000000, 0.0019205900000000 ] - [ -0.0012237700000000, -0.0007118600000000, 0.0006312400000000 ] - [ 0.0007734400000000, 0.0041321000000000, -0.0009278500000000 ] - [ -0.0005273900000000, -0.0016365200000000, -0.0011360600000000 ] - [ -0.0001147100000000, 0.0004837500000000, -0.0005482200000000 ] - [ -0.0005607300000000, -0.0012021700000000, 0.0000393100000000 ]- atom: 18 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000060200000000, -0.0074796600000000, 0.0006307000000000 ] - [ 0.0039287700000000, 0.0008789600000000, -0.0012351200000000 ] - [ 0.0008590300000000, 0.0012885500000000, -0.0009758300000000 ] - [ 0.0006836000000000, 0.0185492300000000, 0.0045512800000000 ] - [ 0.0001926000000000, -0.0054879300000000, 0.0008676200000000 ] - [ 0.0033981100000000, -0.0065685000000000, 0.0102780800000000 ] - [ -0.0012788100000000, -0.0027204200000000, -0.0010180600000000 ] - [ 0.0007339900000000, 0.0006702400000000, 0.0012723900000000 ] - [ 0.0003990200000000, 0.0024767300000000, -0.0016621100000000 ] - [ -0.0000880000000000, 0.0000492600000000, -0.0005025600000000 ] - [ -0.0000811100000000, -0.0016284300000000, 0.0000164200000000 ] - [ 0.0002224300000000, -0.0013664400000000, -0.0008117300000000 ] - [ -0.0062053500000000, -0.0023403400000000, 0.0043085100000000 ] - [ 0.0032323000000000, 0.0054095500000000, -0.0244020600000000 ] - [ 0.0128164500000000, -0.0099558700000000, 0.0230200600000000 ] - [ -0.0021545100000000, -0.0027258600000000, -0.0006475300000000 ] - [ -0.0124118800000000, -0.0255575900000000, 0.0013093600000000 ] - [ 0.0034236100000000, 0.3197339600000000, -0.0203595900000000 ] - [ -0.0002321300000000, -0.0018571100000000, 0.0000686700000000 ] - [ -0.0025380600000000, 0.0001032200000000, 0.0034353400000000 ] - [ -0.0030474100000000, -0.0218210300000000, -0.0248813800000000 ] - [ -0.0046368700000000, 0.0084382700000000, 0.0027578700000000 ] - [ -0.0000703100000000, -0.0015336800000000, 0.0001320800000000 ] - [ 0.0048428400000000, 0.0008202000000000, -0.0014117200000000 ] - [ -0.0008952700000000, 0.0007342600000000, 0.0014860300000000 ] - [ 0.0000678200000000, -0.0012760200000000, -0.0006257000000000 ] - [ 0.0000345700000000, 0.0016053400000000, -0.0002366400000000 ] - [ 0.0000066600000000, 0.0009025000000000, -0.0000815600000000 ] - [ 0.0001437200000000, -0.0017847500000000, 0.0003266200000000 ] - [ 0.0018168800000000, -0.0042964900000000, -0.0029292900000000 ] - [ -0.0000329500000000, 0.0021850900000000, -0.0010164100000000 ] - [ -0.0011317400000000, -0.0017269500000000, -0.0006601600000000 ] - [ -0.0747034600000000, -0.1141424500000000, -0.0106182100000000 ] - [ -0.0006804300000000, -0.0025927700000000, 0.0006915400000000 ] - [ 0.0002703400000000, 0.0013471900000000, 0.0007508000000000 ] - [ 0.0400979500000000, -0.0928716200000000, -0.0311433800000000 ] - [ 0.0085154900000000, 0.0038394300000000, -0.0039598600000000 ] - [ 0.0014678300000000, 0.0013736100000000, -0.0010215200000000 ] - [ 0.0339234000000000, -0.0428855000000000, 0.0269848300000000 ] - [ 0.0001623800000000, 0.0007559900000000, -0.0003411700000000 ] - [ 0.0055431100000000, -0.0025788100000000, 0.0043198000000000 ] - [ -0.0031943800000000, 0.0049861900000000, 0.0082363800000000 ] - [ 0.0003361200000000, 0.0014852500000000, -0.0012881800000000 ] - [ -0.0005895300000000, -0.0004869700000000, -0.0034967300000000 ] - [ 0.0002121000000000, 0.0021710000000000, 0.0000222900000000 ] - [ -0.0013214200000000, 0.0012874900000000, 0.0003962000000000 ] - [ -0.0000147000000000, 0.0005386700000000, -0.0010443800000000 ] - [ -0.0002745700000000, 0.0009552400000000, 0.0000782800000000 ] - [ -0.0011385600000000, -0.0007148600000000, 0.0011024700000000 ] - [ 0.0002344500000000, 0.0012982000000000, -0.0003786900000000 ] - [ -0.0005721500000000, -0.0003824500000000, -0.0003719200000000 ] - [ -0.0003099900000000, -0.0011085000000000, -0.0003551400000000 ] - [ -0.0002941200000000, 0.0006841800000000, 0.0006430600000000 ] - [ -0.0014891300000000, -0.0012769100000000, -0.0000798800000000 ] - [ -0.0007443000000000, 0.0035930400000000, 0.0000547300000000 ] - [ 0.0009105000000000, 0.0021512300000000, 0.0001438100000000 ] - [ 0.0002071900000000, -0.0015853800000000, 0.0007752900000000 ] - [ 0.0021300300000000, 0.0071112500000000, 0.0045548600000000 ] - [ -0.0070798900000000, -0.0460838200000000, 0.0387371100000000 ] - [ 0.0013622700000000, 0.0003014900000000, 0.0012028300000000 ] - [ -0.0012511200000000, 0.0019124600000000, -0.0000101200000000 ] - [ 0.0001041300000000, -0.0008804300000000, -0.0010254800000000 ] - [ 0.0007144300000000, -0.0000530100000000, -0.0006111400000000 ] - [ -0.0008434600000000, 0.0007676700000000, 0.0010668900000000 ] - [ -0.0001773100000000, 0.0087211000000000, -0.0029653800000000 ] - [ 0.0020837700000000, 0.0079482000000000, 0.0021022400000000 ] - [ -0.0001179400000000, 0.0018452700000000, -0.0004295200000000 ] - [ -0.0048660400000000, -0.0048709900000000, -0.0026098900000000 ] - [ -0.0006876800000000, -0.0012416600000000, -0.0002802900000000 ] - [ -0.0013564600000000, -0.0020863400000000, -0.0008426800000000 ] - [ -0.0005856500000000, -0.0030056800000000, -0.0022307700000000 ] - [ 0.0010004100000000, 0.0009132700000000, -0.0007366000000000 ] - [ -0.0009927900000000, -0.0038621500000000, 0.0006108300000000 ] - [ 0.0007459500000000, 0.0019081500000000, 0.0014483400000000 ] - [ 0.0003337000000000, -0.0002941600000000, 0.0006511300000000 ] - [ 0.0009375500000000, 0.0013905900000000, 0.0002636500000000 ]- atom: 18 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010689900000000, 0.0001299900000000, -0.0057893000000000 ] - [ 0.0073006800000000, 0.0009387400000000, -0.0082795500000000 ] - [ 0.0006321000000000, 0.0032916400000000, -0.0024001500000000 ] - [ -0.0116107900000000, -0.0059302700000000, -0.0003208100000000 ] - [ -0.0016193800000000, 0.0012019900000000, -0.0003604000000000 ] - [ -0.0028130900000000, -0.0129598900000000, 0.0074955500000000 ] - [ 0.0015958400000000, 0.0018889400000000, 0.0021271900000000 ] - [ 0.0019271000000000, 0.0002648000000000, 0.0043478700000000 ] - [ -0.0002419000000000, -0.0003315200000000, 0.0086735400000000 ] - [ 0.0003590300000000, 0.0000189000000000, 0.0016729200000000 ] - [ -0.0003815600000000, -0.0006991700000000, 0.0015994600000000 ] - [ -0.0005936100000000, -0.0006947300000000, 0.0017376800000000 ] - [ -0.0185091100000000, -0.0086719200000000, 0.0122538600000000 ] - [ 0.0117825300000000, 0.0244381400000000, 0.0230629300000000 ] - [ 0.0209821300000000, -0.0205746100000000, 0.0007102900000000 ] - [ 0.0003756400000000, 0.0000596700000000, -0.0013986000000000 ] - [ 0.0010101500000000, 0.0018926600000000, 0.0019113400000000 ] - [ -0.0357854500000000, 0.0179866800000000, -0.3872042500000000 ] - [ 0.0004892500000000, -0.0013833200000000, -0.0012566100000000 ] - [ 0.0016545200000000, -0.0012091400000000, -0.0007367900000000 ] - [ -0.0049919100000000, 0.0168258000000000, 0.0133497300000000 ] - [ 0.0160075900000000, 0.0067114800000000, 0.0254805300000000 ] - [ -0.0001881000000000, -0.0001593400000000, 0.0014067600000000 ] - [ -0.0015520100000000, 0.0004560700000000, 0.0022590300000000 ] - [ -0.0020970900000000, 0.0010133600000000, 0.0068945800000000 ] - [ -0.0010434100000000, -0.0003349100000000, 0.0030689800000000 ] - [ 0.0026228200000000, -0.0007898000000000, 0.0025227900000000 ] - [ -0.0000087700000000, 0.0008219800000000, 0.0015519500000000 ] - [ 0.0006009200000000, -0.0032767000000000, 0.0024969100000000 ] - [ 0.0013672700000000, -0.0005401600000000, 0.0001341200000000 ] - [ -0.0016233200000000, 0.0013083000000000, -0.0050058100000000 ] - [ -0.0027072300000000, -0.0018220000000000, -0.0029822600000000 ] - [ 0.0128742100000000, 0.0155489800000000, 0.0303656200000000 ] - [ -0.0003722300000000, -0.0028260300000000, 0.0028635500000000 ] - [ 0.0005044700000000, 0.0006809500000000, 0.0027678700000000 ] - [ -0.0156960500000000, 0.0280505900000000, 0.0480071900000000 ] - [ -0.0040708300000000, -0.0008701700000000, 0.0020119200000000 ] - [ -0.0014148900000000, 0.0019870400000000, 0.0003718800000000 ] - [ 0.0646943100000000, -0.0204207200000000, 0.0859243600000000 ] - [ -0.0006324400000000, 0.0001442700000000, -0.0002363200000000 ] - [ 0.0004630700000000, -0.0063832100000000, -0.0075383700000000 ] - [ 0.0017582300000000, -0.0004429700000000, -0.0018621600000000 ] - [ 0.0003330100000000, 0.0003185500000000, -0.0004169900000000 ] - [ -0.0018322800000000, 0.0010953300000000, -0.0075520600000000 ] - [ 0.0015471300000000, 0.0018393200000000, -0.0021452200000000 ] - [ 0.0007653400000000, -0.0001503700000000, -0.0010909400000000 ] - [ 0.0000185000000000, 0.0004686000000000, -0.0037017400000000 ] - [ 0.0002347000000000, 0.0000100500000000, -0.0009445100000000 ] - [ 0.0001573600000000, 0.0006523000000000, -0.0019788400000000 ] - [ 0.0004453000000000, 0.0011451100000000, -0.0029685100000000 ] - [ -0.0006348600000000, -0.0002543300000000, -0.0024312600000000 ] - [ -0.0008570400000000, -0.0005245900000000, -0.0020022600000000 ] - [ -0.0003152900000000, -0.0019335500000000, -0.0030627700000000 ] - [ -0.0024228200000000, -0.0006360600000000, -0.0002719600000000 ] - [ -0.0000833800000000, 0.0023448700000000, 0.0004002100000000 ] - [ 0.0018069300000000, 0.0053769500000000, 0.0008055400000000 ] - [ 0.0031065700000000, -0.0027922000000000, 0.0032889900000000 ] - [ -0.0017945200000000, 0.0002437400000000, 0.0019390200000000 ] - [ -0.0342704100000000, -0.0346634100000000, 0.1672197400000000 ] - [ 0.0033968300000000, 0.0007934700000000, 0.0041586200000000 ] - [ 0.0003594500000000, -0.0007790500000000, 0.0011334100000000 ] - [ 0.0009113000000000, 0.0003319700000000, -0.0016253100000000 ] - [ 0.0008849900000000, 0.0006686700000000, -0.0034846100000000 ] - [ 0.0012462600000000, -0.0017142100000000, 0.0012456700000000 ] - [ 0.0010840100000000, -0.0026235300000000, 0.0023607300000000 ] - [ -0.0014840300000000, -0.0054023000000000, -0.0002673600000000 ] - [ -0.0008172200000000, 0.0018082700000000, 0.0011619800000000 ] - [ -0.0081199400000000, -0.0048153800000000, -0.0035731100000000 ] - [ -0.0006068300000000, 0.0010793100000000, -0.0009040100000000 ] - [ -0.0002463900000000, -0.0003584600000000, -0.0005364200000000 ] - [ 0.0004477600000000, -0.0019479800000000, -0.0074230400000000 ] - [ -0.0022610600000000, 0.0025178200000000, -0.0046765400000000 ] - [ -0.0042235800000000, 0.0016959800000000, -0.0045975400000000 ] - [ -0.0005400500000000, 0.0003735600000000, 0.0000954700000000 ] - [ 0.0002446900000000, -0.0002230700000000, -0.0001556600000000 ] - [ 0.0014018700000000, 0.0007142300000000, 0.0003022500000000 ]- atom: 18 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012683200000000, -0.0001932500000000, 0.0053903600000000 ] - [ -0.0077305000000000, -0.0012911600000000, 0.0084062600000000 ] - [ -0.0002820700000000, -0.0033008600000000, 0.0027533100000000 ] - [ 0.0121848100000000, 0.0058808700000000, 0.0005712500000000 ] - [ 0.0010203600000000, -0.0012679700000000, 0.0000453100000000 ] - [ 0.0024924300000000, 0.0128948100000000, -0.0078388700000000 ] - [ -0.0011715500000000, -0.0022251100000000, -0.0022359100000000 ] - [ -0.0017340300000000, -0.0003244700000000, -0.0039443200000000 ] - [ 0.0004275100000000, 0.0004019800000000, -0.0090750000000000 ] - [ 0.0000568800000000, 0.0003257400000000, -0.0015691700000000 ] - [ 0.0000359600000000, 0.0007058100000000, -0.0012423600000000 ] - [ 0.0000016900000000, 0.0007559600000000, -0.0014347900000000 ] - [ 0.0191933600000000, 0.0087859100000000, -0.0126488400000000 ] - [ -0.0115490000000000, -0.0247354400000000, -0.0237906400000000 ] - [ -0.0215007800000000, 0.0210419600000000, -0.0008292100000000 ] - [ -0.0005674800000000, 0.0000024500000000, 0.0018234600000000 ] - [ -0.0007916500000000, -0.0014352100000000, -0.0013069700000000 ] - [ 0.0294199200000000, -0.0215270700000000, 0.3958929200000000 ] - [ -0.0005744000000000, 0.0016625300000000, 0.0013191600000000 ] - [ -0.0017310200000000, 0.0014756100000000, 0.0010053200000000 ] - [ 0.0049931500000000, -0.0164050700000000, -0.0136477500000000 ] - [ -0.0156631800000000, -0.0064358500000000, -0.0254124100000000 ] - [ -0.0001462300000000, -0.0001947000000000, -0.0011822900000000 ] - [ 0.0013143400000000, 0.0000608900000000, -0.0028744700000000 ] - [ 0.0018649800000000, -0.0015338300000000, -0.0062864100000000 ] - [ 0.0007132400000000, 0.0006885400000000, -0.0033030400000000 ] - [ -0.0025504600000000, 0.0005234500000000, -0.0024648100000000 ] - [ 0.0000824600000000, -0.0010829100000000, -0.0012722800000000 ] - [ -0.0006814900000000, 0.0030104900000000, -0.0027801300000000 ] - [ -0.0014619100000000, 0.0002661700000000, -0.0001933600000000 ] - [ 0.0019510700000000, -0.0009529900000000, 0.0052448900000000 ] - [ 0.0029584600000000, 0.0012962300000000, 0.0023814600000000 ] - [ -0.0123850600000000, -0.0149569900000000, -0.0304992100000000 ] - [ 0.0002973100000000, 0.0028027400000000, -0.0030761600000000 ] - [ -0.0007959600000000, -0.0006043100000000, -0.0021746500000000 ] - [ 0.0147763200000000, -0.0273292700000000, -0.0483829200000000 ] - [ 0.0049386100000000, 0.0009030500000000, -0.0021452900000000 ] - [ 0.0012794900000000, -0.0018911500000000, -0.0008079900000000 ] - [ -0.0613046100000000, 0.0191061800000000, -0.0841007000000000 ] - [ 0.0005952300000000, -0.0001210200000000, 0.0002723500000000 ] - [ -0.0003215100000000, 0.0064602200000000, 0.0079722000000000 ] - [ -0.0026230000000000, 0.0004908200000000, 0.0020377200000000 ] - [ 0.0002459200000000, -0.0000427100000000, 0.0006343600000000 ] - [ 0.0020942100000000, -0.0010068100000000, 0.0069738900000000 ] - [ -0.0014747300000000, -0.0018616000000000, 0.0023610300000000 ] - [ -0.0006164000000000, 0.0000106900000000, 0.0014631500000000 ] - [ 0.0001283800000000, -0.0003285900000000, 0.0033359600000000 ] - [ -0.0001672100000000, 0.0000173800000000, 0.0007381700000000 ] - [ 0.0001332500000000, -0.0007342800000000, 0.0025826700000000 ] - [ 0.0001335600000000, -0.0014203400000000, 0.0027615200000000 ] - [ -0.0002461500000000, 0.0002011300000000, 0.0022854400000000 ] - [ 0.0009955600000000, 0.0004247200000000, 0.0015668900000000 ] - [ 0.0002815700000000, 0.0019210500000000, 0.0030375200000000 ] - [ 0.0024750000000000, 0.0006155700000000, 0.0003040500000000 ] - [ -0.0000506600000000, -0.0024529000000000, 0.0000345400000000 ] - [ -0.0009388700000000, -0.0054432100000000, -0.0006615400000000 ] - [ -0.0036904400000000, 0.0025108200000000, -0.0030835000000000 ] - [ 0.0015107400000000, -0.0003235400000000, -0.0025589700000000 ] - [ 0.0372393200000000, 0.0380832000000000, -0.1775873700000000 ] - [ -0.0035425200000000, -0.0006489800000000, -0.0037816400000000 ] - [ -0.0003342000000000, 0.0008958400000000, -0.0010880100000000 ] - [ -0.0009320400000000, -0.0002167600000000, 0.0015725900000000 ] - [ -0.0009262900000000, -0.0007820700000000, 0.0035372300000000 ] - [ -0.0012248900000000, 0.0016289700000000, -0.0012947300000000 ] - [ -0.0007013500000000, 0.0024269700000000, -0.0026531700000000 ] - [ 0.0017288900000000, 0.0052255600000000, 0.0001841800000000 ] - [ 0.0010358500000000, -0.0020819900000000, -0.0014760800000000 ] - [ 0.0078911000000000, 0.0045752400000000, 0.0038929900000000 ] - [ 0.0003843100000000, -0.0012747500000000, 0.0010162000000000 ] - [ -0.0001369200000000, 0.0001769700000000, 0.0008464300000000 ] - [ -0.0008341500000000, 0.0021262400000000, 0.0071352600000000 ] - [ 0.0020367800000000, -0.0023103500000000, 0.0045592400000000 ] - [ 0.0040275500000000, -0.0014320400000000, 0.0042986300000000 ] - [ 0.0007609000000000, -0.0001023500000000, 0.0002167500000000 ] - [ -0.0000244900000000, 0.0004169200000000, 0.0002539100000000 ] - [ -0.0010249300000000, -0.0005277800000000, -0.0000036400000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0236114000000000, 0.0113412400000000, 0.0263027600000000 ] - [ -0.0055641800000000, 0.0070182100000000, -0.0004777200000000 ] - [ -0.0008705900000000, -0.0101669400000000, -0.0052730200000000 ] - [ 0.0039533900000000, 0.0015675900000000, 0.0005331200000000 ] - [ 0.0087077200000000, -0.0002514300000000, 0.0002105200000000 ] - [ 0.0151531700000000, -0.0205566500000000, -0.0128421000000000 ] - [ 0.0013308000000000, 0.0208457500000000, -0.0224961500000000 ] - [ -0.0022753100000000, 0.0008933900000000, 0.0028341900000000 ] - [ 0.0010842100000000, 0.0000023100000000, -0.0006510800000000 ] - [ 0.0023526000000000, 0.0010773000000000, 0.0017168900000000 ] - [ -0.0001177100000000, -0.0009798500000000, 0.0011616200000000 ] - [ -0.0052743800000000, 0.0008156000000000, 0.0008745300000000 ] - [ -0.0010525000000000, 0.0007870400000000, -0.0000709200000000 ] - [ 0.0017023900000000, -0.0003054500000000, -0.0007932800000000 ] - [ 0.0014384900000000, 0.0004552900000000, -0.0003534100000000 ] - [ 0.0082119300000000, -0.0017184500000000, -0.0134138000000000 ] - [ 0.0067797000000000, -0.0021359100000000, 0.0016777200000000 ] - [ 0.0010258600000000, 0.0000148300000000, 0.0004209300000000 ] - [ -0.3642059400000000, -0.0411680800000000, -0.0028117500000000 ] - [ 0.0240995800000000, 0.0165957200000000, 0.0071321500000000 ] - [ 0.0020235800000000, 0.0034277000000000, -0.0010254100000000 ] - [ -0.0032004200000000, -0.0006142300000000, 0.0009802900000000 ] - [ 0.0110068200000000, -0.0048791400000000, 0.0160254600000000 ] - [ 0.0021109100000000, -0.0005860100000000, -0.0002320700000000 ] - [ -0.0024043200000000, -0.0026534900000000, -0.0009081000000000 ] - [ 0.0009587000000000, 0.0001886700000000, -0.0026996300000000 ] - [ 0.0011483400000000, 0.0000683600000000, -0.0000764000000000 ] - [ -0.0010434300000000, 0.0005700900000000, -0.0012964800000000 ] - [ 0.0001800200000000, 0.0010709300000000, -0.0000415100000000 ] - [ 0.0029017400000000, -0.0015136200000000, -0.0009235000000000 ] - [ -0.0010315100000000, 0.0020378800000000, -0.0012989600000000 ] - [ 0.0015095200000000, 0.0015332200000000, 0.0031318000000000 ] - [ -0.0022246600000000, -0.0001147800000000, -0.0001921200000000 ] - [ -0.0018926600000000, -0.0010916300000000, 0.0007887700000000 ] - [ 0.0347846200000000, 0.0180850100000000, 0.0219724100000000 ] - [ -0.0018100300000000, -0.0010359900000000, -0.0005126000000000 ] - [ -0.0063239700000000, -0.0016414800000000, 0.0008448400000000 ] - [ 0.0784734200000000, 0.0682075900000000, -0.0195127400000000 ] - [ 0.0024329600000000, 0.0022943100000000, -0.0018805200000000 ] - [ 0.0495748800000000, -0.0201439000000000, 0.0362816000000000 ] - [ -0.0000001900000000, -0.0018908600000000, 0.0000980200000000 ] - [ -0.0023558400000000, -0.0004068200000000, 0.0007312900000000 ] - [ -0.0064508700000000, 0.0008271200000000, -0.0062669900000000 ] - [ 0.0031598400000000, 0.0025265800000000, 0.0003420300000000 ] - [ -0.0057327400000000, -0.0032414500000000, 0.0035349800000000 ] - [ -0.0012401400000000, 0.0014547900000000, -0.0002581500000000 ] - [ 0.0010062700000000, 0.0008770500000000, 0.0040986400000000 ] - [ 0.0001146000000000, -0.0009342900000000, -0.0048898600000000 ] - [ -0.0009925000000000, 0.0003549700000000, 0.0004152000000000 ] - [ 0.0008079200000000, 0.0000537900000000, 0.0018605000000000 ] - [ 0.0017248000000000, 0.0004897100000000, 0.0005410500000000 ] - [ -0.0001637000000000, -0.0006835000000000, 0.0000288400000000 ] - [ -0.0022781400000000, 0.0005587000000000, 0.0015046600000000 ] - [ -0.0003522300000000, -0.0001871100000000, 0.0003434100000000 ] - [ -0.0030535100000000, -0.0001595900000000, -0.0019343400000000 ] - [ 0.0020499600000000, -0.0017884300000000, -0.0003151600000000 ] - [ 0.0002547600000000, -0.0016359000000000, 0.0019599500000000 ] - [ -0.0039982900000000, -0.0000344500000000, 0.0002288800000000 ] - [ -0.0001189300000000, 0.0000711100000000, -0.0000469000000000 ] - [ 0.0023092200000000, -0.0049895500000000, -0.0009039000000000 ] - [ -0.0017074000000000, 0.0010982200000000, 0.0002510600000000 ] - [ -0.0030033200000000, 0.0010360300000000, 0.0006999500000000 ] - [ 0.0007843800000000, 0.0001158400000000, -0.0006105500000000 ] - [ 0.0012202200000000, 0.0014994800000000, -0.0018505200000000 ] - [ -0.0074630800000000, 0.0014792200000000, -0.0024718900000000 ] - [ -0.0043561200000000, -0.0047060900000000, 0.0014979400000000 ] - [ 0.1432208200000000, -0.0331021300000000, -0.0258861600000000 ] - [ 0.0020045100000000, -0.0003488500000000, -0.0014477800000000 ] - [ -0.0033047300000000, -0.0072961100000000, -0.0046629400000000 ] - [ -0.0007932600000000, -0.0003703000000000, -0.0000322800000000 ] - [ -0.0000489000000000, 0.0009489700000000, 0.0002617900000000 ] - [ -0.0002358100000000, -0.0006159600000000, -0.0000525900000000 ] - [ -0.0007917300000000, 0.0002470200000000, -0.0001805900000000 ] - [ -0.0020613000000000, 0.0012162600000000, 0.0014452900000000 ] - [ 0.0013367300000000, -0.0011017800000000, 0.0019694600000000 ] - [ 0.0032435800000000, 0.0012973300000000, -0.0031086300000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0241294800000000, -0.0114932100000000, -0.0270016300000000 ] - [ 0.0051666600000000, -0.0073718700000000, 0.0005786100000000 ] - [ 0.0011600200000000, 0.0101338800000000, 0.0056379300000000 ] - [ -0.0033662800000000, -0.0016266600000000, -0.0002261200000000 ] - [ -0.0092851300000000, 0.0001841400000000, -0.0005079500000000 ] - [ -0.0155515500000000, 0.0205997600000000, 0.0125154200000000 ] - [ -0.0009404800000000, -0.0212995800000000, 0.0225479100000000 ] - [ 0.0024598400000000, -0.0009491900000000, -0.0024258900000000 ] - [ -0.0008889000000000, 0.0000575800000000, 0.0002358000000000 ] - [ -0.0019356500000000, -0.0007238800000000, -0.0015962700000000 ] - [ -0.0002350700000000, 0.0009844800000000, -0.0008055200000000 ] - [ 0.0046859800000000, -0.0007541700000000, -0.0005726000000000 ] - [ 0.0016589900000000, -0.0007272000000000, -0.0002347900000000 ] - [ -0.0013592500000000, 0.0003174800000000, 0.0004354600000000 ] - [ -0.0018569800000000, -0.0001162600000000, 0.0002460900000000 ] - [ -0.0083929800000000, 0.0018143500000000, 0.0137523700000000 ] - [ -0.0065402700000000, 0.0026561000000000, -0.0010726200000000 ] - [ -0.0006822400000000, -0.0003721700000000, -0.0006444000000000 ] - [ 0.3737162800000000, 0.0346814300000000, -0.0000488600000000 ] - [ -0.0240685900000000, -0.0160695500000000, -0.0068335400000000 ] - [ -0.0019474400000000, -0.0031859900000000, 0.0007625500000000 ] - [ 0.0033015700000000, 0.0008818600000000, -0.0010430500000000 ] - [ -0.0113786500000000, 0.0044841300000000, -0.0156422800000000 ] - [ -0.0023509700000000, 0.0010916500000000, -0.0003802600000000 ] - [ 0.0021724900000000, 0.0021426300000000, 0.0015071600000000 ] - [ -0.0012902000000000, 0.0001700000000000, 0.0024719500000000 ] - [ -0.0010627800000000, -0.0003425700000000, 0.0001392000000000 ] - [ 0.0011162400000000, -0.0008289800000000, 0.0015754200000000 ] - [ -0.0002500700000000, -0.0013414000000000, -0.0002365400000000 ] - [ -0.0029968700000000, 0.0012486200000000, 0.0008595000000000 ] - [ 0.0013623900000000, -0.0016880100000000, 0.0015316500000000 ] - [ -0.0012790700000000, -0.0020725700000000, -0.0038098800000000 ] - [ 0.0020717400000000, -0.0000292000000000, -0.0001769400000000 ] - [ 0.0018386500000000, 0.0010635700000000, -0.0010001100000000 ] - [ -0.0347430900000000, -0.0174675400000000, -0.0207266400000000 ] - [ 0.0012293200000000, 0.0013218700000000, 0.0003019400000000 ] - [ 0.0072060100000000, 0.0016634900000000, -0.0009722200000000 ] - [ -0.0774273500000000, -0.0650790300000000, 0.0179455900000000 ] - [ -0.0024064700000000, -0.0022745500000000, 0.0018422600000000 ] - [ -0.0500370200000000, 0.0199578600000000, -0.0359980000000000 ] - [ 0.0001280300000000, 0.0020004800000000, 0.0003353200000000 ] - [ 0.0014799300000000, 0.0004650000000000, -0.0005932700000000 ] - [ 0.0070285400000000, -0.0005497500000000, 0.0064449800000000 ] - [ -0.0028683400000000, -0.0024469700000000, -0.0009330100000000 ] - [ 0.0057903700000000, 0.0032030100000000, -0.0033241500000000 ] - [ 0.0013983300000000, -0.0015765800000000, 0.0006151300000000 ] - [ -0.0008603100000000, -0.0007458700000000, -0.0044624800000000 ] - [ -0.0000264300000000, 0.0009810100000000, 0.0046952000000000 ] - [ 0.0012817800000000, -0.0004262700000000, 0.0001809300000000 ] - [ -0.0002318600000000, -0.0003337600000000, -0.0020747800000000 ] - [ -0.0026031200000000, -0.0005456000000000, -0.0006827200000000 ] - [ 0.0003010500000000, 0.0005796000000000, -0.0004647800000000 ] - [ 0.0022424000000000, -0.0005824500000000, -0.0015366500000000 ] - [ 0.0003939600000000, 0.0001682400000000, -0.0003108500000000 ] - [ 0.0029259100000000, 0.0000583200000000, 0.0023834100000000 ] - [ -0.0011921700000000, 0.0017389000000000, 0.0004539600000000 ] - [ -0.0008341900000000, 0.0013589500000000, -0.0017559300000000 ] - [ 0.0037134400000000, -0.0000440600000000, -0.0008258200000000 ] - [ 0.0000454400000000, -0.0000452400000000, 0.0002551100000000 ] - [ -0.0024487100000000, 0.0051252100000000, 0.0012570900000000 ] - [ 0.0017278200000000, -0.0009761100000000, -0.0001937900000000 ] - [ 0.0029669900000000, -0.0009293600000000, -0.0007464800000000 ] - [ -0.0008144300000000, -0.0002283200000000, 0.0006651800000000 ] - [ -0.0011901100000000, -0.0016198300000000, 0.0018246400000000 ] - [ 0.0078535600000000, -0.0016734800000000, 0.0021608900000000 ] - [ 0.0045925000000000, 0.0045396600000000, -0.0016099700000000 ] - [ -0.1533962400000000, 0.0361988300000000, 0.0287460500000000 ] - [ -0.0022315300000000, 0.0000771600000000, 0.0017705100000000 ] - [ 0.0030930100000000, 0.0070974000000000, 0.0047958900000000 ] - [ 0.0004201000000000, 0.0001875600000000, 0.0003393800000000 ] - [ -0.0003360300000000, -0.0007655300000000, -0.0005606200000000 ] - [ 0.0000109900000000, 0.0008132700000000, -0.0000487500000000 ] - [ 0.0005725600000000, 0.0000228900000000, -0.0001336600000000 ] - [ 0.0022879300000000, -0.0009469500000000, -0.0011301500000000 ] - [ -0.0011119900000000, 0.0012916900000000, -0.0018687600000000 ] - [ -0.0028524900000000, -0.0011123700000000, 0.0034022200000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0116399500000000, -0.0115290600000000, -0.0047165300000000 ] - [ 0.0001688900000000, 0.0188405500000000, -0.0037525300000000 ] - [ -0.0134593400000000, 0.0309886200000000, 0.0007772100000000 ] - [ 0.0009859300000000, 0.0042805600000000, 0.0000909700000000 ] - [ -0.0004211200000000, -0.0033122800000000, 0.0000724500000000 ] - [ -0.0099264600000000, 0.0069356300000000, 0.0063558100000000 ] - [ 0.0162011600000000, -0.0043097100000000, -0.0082374100000000 ] - [ -0.0004285400000000, 0.0036460100000000, 0.0028087300000000 ] - [ -0.0000579600000000, 0.0013523100000000, 0.0001867200000000 ] - [ -0.0010903700000000, -0.0013701000000000, 0.0004386200000000 ] - [ -0.0023709400000000, 0.0008554300000000, 0.0000222200000000 ] - [ 0.0018602500000000, -0.0044168000000000, -0.0006562500000000 ] - [ 0.0014354200000000, 0.0039618400000000, 0.0002809300000000 ] - [ -0.0000534600000000, 0.0016913400000000, -0.0012626100000000 ] - [ 0.0002664100000000, 0.0015488400000000, -0.0004865500000000 ] - [ 0.0028782500000000, -0.0096862100000000, -0.0126091600000000 ] - [ 0.0047838600000000, -0.0007378800000000, -0.0015964200000000 ] - [ -0.0002734500000000, 0.0018165800000000, -0.0016375600000000 ] - [ -0.0404457000000000, -0.3852460900000000, 0.0125858300000000 ] - [ 0.0257296300000000, 0.0125180900000000, 0.0156470900000000 ] - [ 0.0007874300000000, 0.0020836800000000, 0.0003524600000000 ] - [ 0.0007859600000000, 0.0035736500000000, 0.0002639700000000 ] - [ -0.0137594700000000, -0.0085379300000000, -0.0064544900000000 ] - [ -0.0008331000000000, 0.0020329400000000, -0.0000607000000000 ] - [ -0.0004644200000000, -0.0002480100000000, 0.0016595100000000 ] - [ 0.0004908800000000, -0.0015654700000000, 0.0005368400000000 ] - [ 0.0002509500000000, 0.0012391500000000, 0.0000631400000000 ] - [ 0.0000645700000000, 0.0009087000000000, -0.0005719600000000 ] - [ 0.0032190600000000, -0.0009609100000000, 0.0021997500000000 ] - [ 0.0013395800000000, -0.0028017800000000, -0.0007921700000000 ] - [ -0.0021139500000000, 0.0043293300000000, -0.0002931500000000 ] - [ -0.0013158200000000, 0.0123645500000000, 0.0171193700000000 ] - [ -0.0018600600000000, -0.0019229500000000, 0.0009615000000000 ] - [ 0.0001955300000000, -0.0066388300000000, 0.0001137200000000 ] - [ 0.0166639400000000, 0.0991598800000000, 0.0832521300000000 ] - [ -0.0005673200000000, -0.0014936500000000, 0.0000054000000000 ] - [ -0.0110059900000000, -0.0042741400000000, 0.0006955100000000 ] - [ 0.0704645500000000, 0.1323904900000000, -0.0329614500000000 ] - [ 0.0014860100000000, -0.0024707200000000, -0.0003830900000000 ] - [ -0.0257504100000000, 0.0747434300000000, -0.0623657000000000 ] - [ -0.0000669700000000, -0.0022393400000000, 0.0003204800000000 ] - [ -0.0001585100000000, -0.0003912400000000, -0.0001797200000000 ] - [ -0.0008925700000000, 0.0072278900000000, -0.0075148200000000 ] - [ 0.0005541500000000, -0.0018520800000000, -0.0013091200000000 ] - [ 0.0003968400000000, 0.0029171000000000, -0.0016515500000000 ] - [ 0.0044637900000000, -0.0005488000000000, 0.0023816700000000 ] - [ 0.0000030400000000, 0.0009919600000000, -0.0017721900000000 ] - [ 0.0039799000000000, 0.0042663300000000, 0.0057086100000000 ] - [ 0.0004868600000000, -0.0012758500000000, 0.0006717000000000 ] - [ -0.0007608800000000, 0.0013688400000000, -0.0006786900000000 ] - [ -0.0003706600000000, 0.0002916500000000, -0.0003261800000000 ] - [ -0.0004665600000000, -0.0007491600000000, -0.0002944700000000 ] - [ -0.0002231700000000, 0.0006061600000000, 0.0002891300000000 ] - [ 0.0007761900000000, -0.0011961900000000, 0.0000132100000000 ] - [ -0.0017158900000000, 0.0008317600000000, -0.0003929700000000 ] - [ -0.0049608300000000, -0.0035280900000000, -0.0073145200000000 ] - [ -0.0004168100000000, -0.0032147500000000, 0.0014583800000000 ] - [ -0.0029181700000000, 0.0006902200000000, 0.0014349600000000 ] - [ -0.0009705600000000, -0.0019978500000000, 0.0012277200000000 ] - [ 0.0015899300000000, -0.0072319900000000, -0.0037323900000000 ] - [ 0.0012893500000000, 0.0011307500000000, -0.0006510900000000 ] - [ -0.0000034000000000, -0.0003192000000000, -0.0005735800000000 ] - [ 0.0001293100000000, -0.0010497500000000, -0.0000693300000000 ] - [ 0.0011679100000000, 0.0015804700000000, 0.0014812200000000 ] - [ -0.0006899100000000, 0.0023914100000000, 0.0012760700000000 ] - [ -0.0016929900000000, 0.0004462800000000, 0.0011323700000000 ] - [ -0.0346822000000000, 0.0446866300000000, 0.0084594600000000 ] - [ -0.0013955100000000, -0.0051980500000000, 0.0001609200000000 ] - [ -0.0036160500000000, -0.0080368400000000, -0.0049889600000000 ] - [ 0.0008443300000000, -0.0025935800000000, 0.0011638400000000 ] - [ -0.0001240500000000, -0.0008734800000000, -0.0007535600000000 ] - [ -0.0016328600000000, -0.0011805600000000, -0.0011685000000000 ] - [ 0.0003152900000000, -0.0009165300000000, 0.0001227700000000 ] - [ -0.0001732500000000, 0.0029248400000000, 0.0033053500000000 ] - [ 0.0009238700000000, -0.0005048200000000, 0.0028591500000000 ] - [ 0.0055107500000000, 0.0028068200000000, -0.0077475400000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0117500500000000, 0.0115379800000000, 0.0043829400000000 ] - [ -0.0005587800000000, -0.0191347900000000, 0.0038181700000000 ] - [ 0.0140114200000000, -0.0313918200000000, -0.0004541300000000 ] - [ -0.0003720500000000, -0.0043517600000000, 0.0002190500000000 ] - [ -0.0001541400000000, 0.0032519400000000, -0.0003821900000000 ] - [ 0.0095603800000000, -0.0070130500000000, -0.0067256900000000 ] - [ -0.0158333300000000, 0.0040458500000000, 0.0081785300000000 ] - [ 0.0006172500000000, -0.0037010000000000, -0.0023822400000000 ] - [ 0.0002505700000000, -0.0012884300000000, -0.0006003600000000 ] - [ 0.0015186700000000, 0.0017231300000000, -0.0003218000000000 ] - [ 0.0020332300000000, -0.0008514100000000, 0.0003257600000000 ] - [ -0.0024671100000000, 0.0044824800000000, 0.0009511000000000 ] - [ -0.0008484800000000, -0.0038989800000000, -0.0005911900000000 ] - [ 0.0003928400000000, -0.0016875500000000, 0.0009052900000000 ] - [ -0.0006832200000000, -0.0011965300000000, 0.0003821700000000 ] - [ -0.0030904400000000, 0.0097572300000000, 0.0130684600000000 ] - [ -0.0045385400000000, 0.0012415600000000, 0.0022231300000000 ] - [ 0.0006040400000000, -0.0021742600000000, 0.0014085300000000 ] - [ 0.0355322000000000, 0.3846497700000000, -0.0084755500000000 ] - [ -0.0256450000000000, -0.0121478300000000, -0.0154270100000000 ] - [ -0.0007126700000000, -0.0018169400000000, -0.0006255400000000 ] - [ -0.0007104500000000, -0.0033013400000000, -0.0003257700000000 ] - [ 0.0133964000000000, 0.0081413700000000, 0.0066924900000000 ] - [ 0.0006056200000000, -0.0015104800000000, -0.0005467400000000 ] - [ 0.0002223700000000, -0.0002821400000000, -0.0010469600000000 ] - [ -0.0008266200000000, 0.0019185800000000, -0.0007758400000000 ] - [ -0.0001601500000000, -0.0015150300000000, -0.0000043100000000 ] - [ 0.0000115500000000, -0.0011752100000000, 0.0008440600000000 ] - [ -0.0032954600000000, 0.0006980600000000, -0.0024796800000000 ] - [ -0.0014224400000000, 0.0025298900000000, 0.0007323800000000 ] - [ 0.0024546900000000, -0.0039834200000000, 0.0005126600000000 ] - [ 0.0014997800000000, -0.0129804900000000, -0.0178759300000000 ] - [ 0.0017130300000000, 0.0017916200000000, -0.0013349800000000 ] - [ -0.0002718100000000, 0.0066247400000000, -0.0003194400000000 ] - [ -0.0179247600000000, -0.1019532700000000, -0.0869307800000000 ] - [ -0.0000117900000000, 0.0017685500000000, -0.0002164300000000 ] - [ 0.0119361000000000, 0.0043154900000000, -0.0008287400000000 ] - [ -0.0659281800000000, -0.1269035000000000, 0.0301893800000000 ] - [ -0.0014434100000000, 0.0024923900000000, 0.0003473800000000 ] - [ 0.0267068100000000, -0.0757938700000000, 0.0650105700000000 ] - [ 0.0002060000000000, 0.0023308300000000, 0.0001095800000000 ] - [ -0.0007215900000000, 0.0004387400000000, 0.0003229200000000 ] - [ 0.0014218600000000, -0.0069503200000000, 0.0076913100000000 ] - [ -0.0002532000000000, 0.0019308900000000, 0.0007071300000000 ] - [ -0.0003508900000000, -0.0029502800000000, 0.0018767400000000 ] - [ -0.0042988200000000, 0.0004084500000000, -0.0020128000000000 ] - [ 0.0001497500000000, -0.0008460900000000, 0.0014181200000000 ] - [ -0.0039047800000000, -0.0042241100000000, -0.0059182500000000 ] - [ -0.0002033800000000, 0.0012005100000000, -0.0000727500000000 ] - [ 0.0013398200000000, -0.0016430000000000, 0.0004735600000000 ] - [ -0.0005035000000000, -0.0003408500000000, 0.0001829400000000 ] - [ 0.0005985200000000, 0.0006490100000000, -0.0001407400000000 ] - [ 0.0001846300000000, -0.0006262500000000, -0.0003180500000000 ] - [ -0.0007464100000000, 0.0011740400000000, 0.0000257400000000 ] - [ 0.0015765300000000, -0.0009349700000000, 0.0008237400000000 ] - [ 0.0058281800000000, 0.0034709300000000, 0.0074230300000000 ] - [ -0.0001602800000000, 0.0029434000000000, -0.0012435800000000 ] - [ 0.0026283700000000, -0.0007661800000000, -0.0020384300000000 ] - [ 0.0009067900000000, 0.0020262300000000, -0.0010201000000000 ] - [ -0.0017281400000000, 0.0073722200000000, 0.0041197100000000 ] - [ -0.0012667600000000, -0.0010245700000000, 0.0006987200000000 ] - [ -0.0000328900000000, 0.0004320300000000, 0.0005270500000000 ] - [ -0.0001557800000000, 0.0009358900000000, 0.0001187700000000 ] - [ -0.0011260100000000, -0.0016897500000000, -0.0015196700000000 ] - [ 0.0010551300000000, -0.0025761200000000, -0.0015922600000000 ] - [ 0.0019118400000000, -0.0006514400000000, -0.0012390000000000 ] - [ 0.0347465300000000, -0.0452201800000000, -0.0087160200000000 ] - [ 0.0011828200000000, 0.0049403400000000, 0.0001519600000000 ] - [ 0.0033723300000000, 0.0078250800000000, 0.0050993700000000 ] - [ -0.0012325200000000, 0.0024088200000000, -0.0008681500000000 ] - [ -0.0002554500000000, 0.0010612900000000, 0.0004506600000000 ] - [ 0.0014068500000000, 0.0013674000000000, 0.0010642000000000 ] - [ -0.0005369400000000, 0.0011876000000000, -0.0004372000000000 ] - [ 0.0003854900000000, -0.0026565000000000, -0.0029937700000000 ] - [ -0.0007027900000000, 0.0006972600000000, -0.0027565000000000 ] - [ -0.0051394500000000, -0.0026178600000000, 0.0080813000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0234484600000000, -0.0031821300000000, -0.0043268900000000 ] - [ -0.0000538200000000, -0.0041196900000000, -0.0003239000000000 ] - [ -0.0038014000000000, 0.0000289200000000, -0.0178329400000000 ] - [ -0.0005039100000000, -0.0007281300000000, -0.0007241000000000 ] - [ 0.0012154600000000, -0.0007926100000000, -0.0034378400000000 ] - [ -0.0058471900000000, 0.0073800200000000, 0.0014962200000000 ] - [ -0.0228665700000000, -0.0110725000000000, 0.0103152500000000 ] - [ 0.0011548100000000, -0.0008224200000000, -0.0011360800000000 ] - [ 0.0002964300000000, -0.0000901200000000, 0.0015778500000000 ] - [ 0.0012909400000000, 0.0023122600000000, 0.0028791400000000 ] - [ -0.0011336600000000, -0.0007183200000000, 0.0062646000000000 ] - [ -0.0015883900000000, 0.0001072100000000, 0.0073841600000000 ] - [ 0.0011434800000000, 0.0021506600000000, 0.0025970100000000 ] - [ 0.0013561000000000, -0.0004911500000000, 0.0018088100000000 ] - [ 0.0005341400000000, 0.0008020300000000, 0.0003347100000000 ] - [ -0.0117297900000000, -0.0050107600000000, 0.0080182500000000 ] - [ -0.0006785100000000, 0.0007743900000000, -0.0004735900000000 ] - [ 0.0001478800000000, -0.0002132400000000, -0.0013968400000000 ] - [ -0.0020370100000000, 0.0155665000000000, -0.3624138200000000 ] - [ -0.0027258200000000, 0.0057964300000000, -0.0100075500000000 ] - [ 0.0002924700000000, 0.0008698200000000, -0.0026288200000000 ] - [ 0.0010564100000000, -0.0001577800000000, -0.0020021100000000 ] - [ 0.0232753400000000, 0.0025287300000000, 0.0256554300000000 ] - [ 0.0010873700000000, -0.0046037100000000, -0.0009560000000000 ] - [ 0.0004831800000000, 0.0015893100000000, 0.0015361000000000 ] - [ -0.0005054300000000, -0.0000965100000000, 0.0023756400000000 ] - [ 0.0001522500000000, -0.0001690800000000, 0.0017526800000000 ] - [ -0.0001099300000000, 0.0000610400000000, 0.0024047100000000 ] - [ 0.0025070200000000, -0.0020227600000000, 0.0051688400000000 ] - [ 0.0008499000000000, -0.0009010000000000, 0.0023271400000000 ] - [ -0.0034289100000000, 0.0030776100000000, 0.0002760200000000 ] - [ -0.0008669400000000, 0.0125384200000000, 0.0268121600000000 ] - [ 0.0001651800000000, 0.0002337500000000, 0.0001644600000000 ] - [ 0.0004897900000000, 0.0009022900000000, 0.0009053100000000 ] - [ 0.0172511600000000, 0.0765822000000000, 0.1213713500000000 ] - [ -0.0001087000000000, 0.0004184700000000, 0.0012208900000000 ] - [ 0.0036812300000000, 0.0009435000000000, 0.0006311600000000 ] - [ -0.0248606500000000, -0.0373309500000000, 0.0461902200000000 ] - [ -0.0005503600000000, -0.0003631800000000, 0.0017645700000000 ] - [ 0.0391972100000000, -0.0598457700000000, 0.1264381800000000 ] - [ 0.0005088100000000, 0.0018667300000000, 0.0018116900000000 ] - [ -0.0012806400000000, 0.0012477900000000, 0.0010031100000000 ] - [ -0.0041556000000000, -0.0058870900000000, 0.0021957100000000 ] - [ -0.0005576600000000, -0.0010931900000000, -0.0002860100000000 ] - [ 0.0025747800000000, -0.0019768700000000, -0.0007854200000000 ] - [ -0.0071161500000000, 0.0026602800000000, -0.0053021000000000 ] - [ 0.0001170800000000, -0.0010308200000000, -0.0025078000000000 ] - [ -0.0021611500000000, -0.0017473400000000, -0.0089784000000000 ] - [ -0.0001419300000000, 0.0014646900000000, -0.0010462000000000 ] - [ 0.0005188500000000, 0.0006927600000000, -0.0047069500000000 ] - [ -0.0009820500000000, -0.0005865400000000, -0.0014155000000000 ] - [ 0.0004186400000000, -0.0004145900000000, -0.0012010300000000 ] - [ 0.0000509300000000, 0.0000764300000000, -0.0023039700000000 ] - [ 0.0012342000000000, -0.0000610400000000, -0.0017034700000000 ] - [ -0.0013129600000000, 0.0001310100000000, -0.0018313900000000 ] - [ -0.0040448500000000, -0.0024257700000000, -0.0077580300000000 ] - [ 0.0006168100000000, -0.0017266400000000, -0.0013868300000000 ] - [ 0.0007465800000000, 0.0001863700000000, -0.0010941800000000 ] - [ -0.0007912600000000, -0.0002553500000000, 0.0003194300000000 ] - [ 0.0040904100000000, -0.0086579500000000, -0.0039026200000000 ] - [ 0.0012132800000000, -0.0001677900000000, 0.0011607500000000 ] - [ 0.0003880600000000, -0.0007364400000000, 0.0000904600000000 ] - [ -0.0000908800000000, 0.0011506700000000, -0.0017520600000000 ] - [ -0.0011458700000000, 0.0011734300000000, -0.0015760500000000 ] - [ 0.0015893200000000, 0.0006319000000000, 0.0033490400000000 ] - [ -0.0014717300000000, -0.0000635200000000, 0.0050883300000000 ] - [ -0.0303022500000000, 0.0079116900000000, 0.0414151300000000 ] - [ -0.0008914700000000, 0.0002877300000000, 0.0020904100000000 ] - [ 0.0025013700000000, 0.0044667900000000, 0.0054880600000000 ] - [ 0.0005210900000000, 0.0012522800000000, 0.0020699700000000 ] - [ -0.0002144200000000, -0.0007818500000000, -0.0014904000000000 ] - [ -0.0012735800000000, -0.0007297100000000, -0.0022432000000000 ] - [ -0.0004250000000000, 0.0004036100000000, -0.0012086800000000 ] - [ -0.0003979500000000, 0.0000429500000000, -0.0019322600000000 ] - [ 0.0003083100000000, 0.0003785900000000, -0.0024208400000000 ] - [ 0.0036796300000000, 0.0003850400000000, -0.0092591000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0237287200000000, 0.0030895800000000, 0.0039846600000000 ] - [ -0.0003760100000000, 0.0037685700000000, 0.0004457400000000 ] - [ 0.0041311800000000, 0.0000496400000000, 0.0182046500000000 ] - [ 0.0011059700000000, 0.0006656500000000, 0.0010305200000000 ] - [ -0.0017895400000000, 0.0007201600000000, 0.0031238700000000 ] - [ 0.0055204900000000, -0.0074124000000000, -0.0019052000000000 ] - [ 0.0231096800000000, 0.0106043700000000, -0.0103712900000000 ] - [ -0.0009696300000000, 0.0007715400000000, 0.0015445600000000 ] - [ -0.0001016100000000, 0.0001542900000000, -0.0019970600000000 ] - [ -0.0008548300000000, -0.0019488100000000, -0.0027639700000000 ] - [ 0.0007981100000000, 0.0006987300000000, -0.0059160100000000 ] - [ 0.0009737800000000, -0.0000365200000000, -0.0070830700000000 ] - [ -0.0005402100000000, -0.0020808800000000, -0.0029025600000000 ] - [ -0.0010235500000000, 0.0005105200000000, -0.0021666600000000 ] - [ -0.0009551800000000, -0.0004534400000000, -0.0004341500000000 ] - [ 0.0116674200000000, 0.0051040300000000, -0.0076503600000000 ] - [ 0.0009190400000000, -0.0002595200000000, 0.0010970700000000 ] - [ 0.0001919900000000, -0.0001398500000000, 0.0011788800000000 ] - [ 0.0008818500000000, -0.0054854400000000, 0.3614269900000000 ] - [ 0.0026466000000000, -0.0055331000000000, 0.0102006400000000 ] - [ -0.0002123800000000, -0.0006042200000000, 0.0023533600000000 ] - [ -0.0009670100000000, 0.0004319200000000, 0.0019337600000000 ] - [ -0.0234383500000000, -0.0030544500000000, -0.0252374200000000 ] - [ -0.0013159300000000, 0.0051183100000000, 0.0003446500000000 ] - [ -0.0007189100000000, -0.0020967500000000, -0.0009383700000000 ] - [ 0.0001687500000000, 0.0004422500000000, -0.0026119000000000 ] - [ -0.0000638100000000, -0.0001018100000000, -0.0016895900000000 ] - [ 0.0001842500000000, -0.0003120900000000, -0.0021285700000000 ] - [ -0.0025817200000000, 0.0017579800000000, -0.0054486200000000 ] - [ -0.0009327100000000, 0.0006236200000000, -0.0023866800000000 ] - [ 0.0037603300000000, -0.0027191300000000, -0.0000517100000000 ] - [ 0.0010286300000000, -0.0133126500000000, -0.0275483100000000 ] - [ -0.0003120600000000, -0.0003734700000000, -0.0005404700000000 ] - [ -0.0005603000000000, -0.0009110200000000, -0.0011054300000000 ] - [ -0.0188400500000000, -0.0813824400000000, -0.1250707000000000 ] - [ -0.0004730000000000, -0.0001424500000000, -0.0014345400000000 ] - [ -0.0027782100000000, -0.0008901300000000, -0.0007756200000000 ] - [ 0.0247334500000000, 0.0374842400000000, -0.0462585500000000 ] - [ 0.0005803700000000, 0.0003905100000000, -0.0018024000000000 ] - [ -0.0368957800000000, 0.0554348200000000, -0.1211304000000000 ] - [ -0.0003782900000000, -0.0017675500000000, -0.0013731100000000 ] - [ 0.0003978400000000, -0.0011972700000000, -0.0008585300000000 ] - [ 0.0046853900000000, 0.0061465500000000, -0.0019832700000000 ] - [ 0.0008518700000000, 0.0011700900000000, -0.0003007500000000 ] - [ -0.0025141100000000, 0.0019410600000000, 0.0010083800000000 ] - [ 0.0072970200000000, -0.0027777800000000, 0.0056733000000000 ] - [ 0.0000420300000000, 0.0011623200000000, 0.0021524000000000 ] - [ 0.0022064400000000, 0.0017869600000000, 0.0087404000000000 ] - [ 0.0004254500000000, -0.0015377600000000, 0.0016454900000000 ] - [ 0.0000635600000000, -0.0009615500000000, 0.0044989300000000 ] - [ 0.0001060600000000, 0.0005254200000000, 0.0012756400000000 ] - [ -0.0002845200000000, 0.0003059000000000, 0.0007659000000000 ] - [ -0.0000891200000000, -0.0000956900000000, 0.0022723500000000 ] - [ -0.0011940900000000, 0.0000404000000000, 0.0017329400000000 ] - [ 0.0011735000000000, -0.0002287300000000, 0.0022615100000000 ] - [ 0.0049098700000000, 0.0023873200000000, 0.0078667100000000 ] - [ -0.0011951100000000, 0.0014404600000000, 0.0015922500000000 ] - [ -0.0010410900000000, -0.0002623500000000, 0.0004909900000000 ] - [ 0.0007227900000000, 0.0002768900000000, -0.0001144300000000 ] - [ -0.0042078700000000, 0.0087756200000000, 0.0042460500000000 ] - [ -0.0011874400000000, 0.0002782800000000, -0.0011158700000000 ] - [ -0.0004268500000000, 0.0008471500000000, -0.0001342200000000 ] - [ 0.0000634500000000, -0.0012622100000000, 0.0018080300000000 ] - [ 0.0011962000000000, -0.0012997500000000, 0.0015407900000000 ] - [ -0.0012237200000000, -0.0008144700000000, -0.0036632400000000 ] - [ 0.0016831100000000, -0.0001353700000000, -0.0051922900000000 ] - [ 0.0305980400000000, -0.0082554700000000, -0.0420442300000000 ] - [ 0.0006735300000000, -0.0005585500000000, -0.0017723800000000 ] - [ -0.0027196200000000, -0.0046682300000000, -0.0053646300000000 ] - [ -0.0009056600000000, -0.0014338900000000, -0.0017707100000000 ] - [ -0.0001671600000000, 0.0009615800000000, 0.0011918300000000 ] - [ 0.0010493800000000, 0.0009220600000000, 0.0021411800000000 ] - [ 0.0002063300000000, -0.0001378100000000, 0.0008947000000000 ] - [ 0.0006088100000000, 0.0002291600000000, 0.0022461900000000 ] - [ -0.0000893300000000, -0.0001941600000000, 0.0025236400000000 ] - [ -0.0033090600000000, -0.0001787700000000, 0.0095983300000000 ]- atom: 20 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0059971200000000, -0.0012061500000000, 0.0002152800000000 ] - [ 0.0071123300000000, -0.0223858500000000, 0.0133279600000000 ] - [ -0.0025653500000000, 0.0017683200000000, 0.0010457600000000 ] - [ -0.0046222400000000, 0.0217872600000000, 0.0020281700000000 ] - [ 0.0079507900000000, -0.0115551900000000, 0.0053347700000000 ] - [ 0.0072560600000000, -0.0003876000000000, -0.0003427400000000 ] - [ 0.0032107500000000, 0.0002839000000000, -0.0021399000000000 ] - [ 0.0022049800000000, -0.0060235800000000, -0.0079896800000000 ] - [ 0.0015840500000000, 0.0009773500000000, 0.0002151100000000 ] - [ -0.0003728800000000, 0.0006243200000000, 0.0037389000000000 ] - [ -0.0006325400000000, -0.0010658700000000, 0.0005962100000000 ] - [ -0.0016166300000000, 0.0013010300000000, 0.0008921500000000 ] - [ 0.0019711900000000, 0.0001856200000000, -0.0001408900000000 ] - [ 0.0028220000000000, 0.0010369200000000, -0.0019694800000000 ] - [ -0.0001955300000000, 0.0006910600000000, -0.0004358900000000 ] - [ -0.0207480500000000, -0.0048475000000000, 0.0004447800000000 ] - [ 0.0272369900000000, 0.0001338200000000, -0.0134916000000000 ] - [ 0.0045338000000000, 0.0023241300000000, 0.0015780100000000 ] - [ 0.0239560300000000, 0.0257414700000000, -0.0027448100000000 ] - [ -0.3490892500000000, 0.0110766700000000, 0.0022959100000000 ] - [ 0.0017369000000000, 0.0006836600000000, 0.0003363300000000 ] - [ 0.0020345000000000, -0.0006122200000000, 0.0002176600000000 ] - [ -0.0091804000000000, -0.0031830600000000, -0.0048719200000000 ] - [ -0.0011474600000000, -0.0007777800000000, -0.0010608700000000 ] - [ 0.0012430300000000, 0.0003980400000000, -0.0013955500000000 ] - [ 0.0014974600000000, 0.0002096000000000, -0.0000607700000000 ] - [ -0.0010402800000000, -0.0001138400000000, 0.0001790000000000 ] - [ -0.0016138600000000, 0.0010148700000000, 0.0003785500000000 ] - [ 0.0012786700000000, -0.0001528600000000, -0.0000068700000000 ] - [ 0.0001733600000000, -0.0033919200000000, -0.0025739500000000 ] - [ -0.0013273600000000, 0.0003601800000000, -0.0005305100000000 ] - [ -0.0006719400000000, 0.0008266200000000, 0.0048793000000000 ] - [ -0.0074549800000000, -0.0048453000000000, 0.0026525300000000 ] - [ 0.0069203300000000, -0.0013475300000000, -0.0006521000000000 ] - [ -0.0056839700000000, -0.0077726100000000, -0.0028397600000000 ] - [ -0.0016389500000000, -0.0007283400000000, -0.0002467200000000 ] - [ 0.1275369500000000, 0.0189578800000000, -0.0850574200000000 ] - [ 0.1084553200000000, 0.0305686400000000, 0.0468996300000000 ] - [ -0.0038998300000000, 0.0002367800000000, -0.0006619200000000 ] - [ 0.0019871900000000, -0.0049511800000000, 0.0061110200000000 ] - [ -0.0015177000000000, 0.0003799500000000, 0.0001837100000000 ] - [ -0.0009170500000000, 0.0008480200000000, -0.0001263900000000 ] - [ 0.0467161100000000, -0.0272054200000000, 0.0402001500000000 ] - [ -0.0023471500000000, 0.0002739500000000, 0.0006725800000000 ] - [ -0.0031177300000000, 0.0001682500000000, -0.0004782000000000 ] - [ 0.0007711400000000, 0.0028246700000000, -0.0005735000000000 ] - [ -0.0011985100000000, -0.0006017200000000, 0.0002328300000000 ] - [ 0.0051883500000000, 0.0027748300000000, -0.0041786200000000 ] - [ 0.0004746300000000, 0.0002960700000000, 0.0000870300000000 ] - [ -0.0004635900000000, 0.0002538200000000, -0.0000135000000000 ] - [ -0.0006470400000000, -0.0009747800000000, 0.0011383800000000 ] - [ 0.0015772900000000, -0.0006899800000000, 0.0002253400000000 ] - [ -0.0013046600000000, 0.0006817700000000, 0.0015136000000000 ] - [ 0.0010431000000000, 0.0002258800000000, -0.0004515000000000 ] - [ -0.0014575300000000, 0.0011839000000000, 0.0002177300000000 ] - [ -0.0007922600000000, -0.0001985100000000, -0.0013570000000000 ] - [ 0.0009539500000000, 0.0004487500000000, -0.0016182400000000 ] - [ -0.0035932800000000, 0.0038307500000000, 0.0080529700000000 ] - [ -0.0022669500000000, -0.0013960600000000, 0.0007701300000000 ] - [ 0.0007239900000000, -0.0007277100000000, -0.0009268800000000 ] - [ 0.0010219900000000, 0.0011736700000000, 0.0001235300000000 ] - [ -0.0011566300000000, -0.0012262200000000, -0.0009312800000000 ] - [ -0.0000796400000000, 0.0006337300000000, 0.0007733300000000 ] - [ -0.0019814800000000, -0.0001093100000000, -0.0013140600000000 ] - [ -0.0090424600000000, 0.0032158000000000, 0.0000825100000000 ] - [ -0.0015115800000000, -0.0002968700000000, 0.0000950600000000 ] - [ -0.0079531800000000, -0.0024562800000000, 0.0016732800000000 ] - [ -0.0010590400000000, 0.0012348400000000, 0.0010359300000000 ] - [ 0.0425743700000000, -0.0327957400000000, -0.0076590000000000 ] - [ 0.0025825400000000, 0.0018234500000000, -0.0001692800000000 ] - [ -0.0014230400000000, -0.0000007200000000, 0.0006865100000000 ] - [ -0.0008086800000000, -0.0000781000000000, -0.0002736000000000 ] - [ 0.0001987300000000, -0.0003224800000000, -0.0000813500000000 ] - [ 0.0012503800000000, 0.0004871200000000, -0.0004888800000000 ] - [ 0.0018075500000000, -0.0008463400000000, -0.0001804300000000 ] - [ 0.0025567200000000, 0.0013273100000000, -0.0010965500000000 ]- atom: 20 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0061802400000000, 0.0011396000000000, -0.0006517900000000 ] - [ -0.0075542200000000, 0.0221924300000000, -0.0133363900000000 ] - [ 0.0029163100000000, -0.0017959900000000, -0.0006964900000000 ] - [ 0.0051503700000000, -0.0217745900000000, -0.0017433100000000 ] - [ -0.0084920700000000, 0.0113555600000000, -0.0056129200000000 ] - [ -0.0075955300000000, 0.0003960100000000, -0.0000053500000000 ] - [ -0.0028001200000000, -0.0006429200000000, 0.0020474300000000 ] - [ -0.0019663000000000, 0.0059450300000000, 0.0083687300000000 ] - [ -0.0013916800000000, -0.0009061800000000, -0.0006173300000000 ] - [ 0.0007786600000000, -0.0002661100000000, -0.0036379800000000 ] - [ 0.0002893700000000, 0.0010673900000000, -0.0002400000000000 ] - [ 0.0010206400000000, -0.0012306300000000, -0.0005753700000000 ] - [ -0.0013687200000000, -0.0001263100000000, -0.0001638300000000 ] - [ -0.0024795400000000, -0.0010377300000000, 0.0016200000000000 ] - [ -0.0002298500000000, -0.0003423700000000, 0.0003318700000000 ] - [ 0.0205428100000000, 0.0049319000000000, 0.0000786500000000 ] - [ -0.0268764300000000, 0.0004467100000000, 0.0138401800000000 ] - [ -0.0041940400000000, -0.0026790200000000, -0.0018063900000000 ] - [ -0.0242122900000000, -0.0256340200000000, 0.0026264400000000 ] - [ 0.3495691300000000, -0.0100641000000000, 0.0074551000000000 ] - [ -0.0016648700000000, -0.0004259400000000, -0.0006141200000000 ] - [ -0.0019367100000000, 0.0008879000000000, -0.0002875300000000 ] - [ 0.0089136700000000, 0.0028170700000000, 0.0051117900000000 ] - [ 0.0008985100000000, 0.0012884800000000, 0.0004485700000000 ] - [ -0.0014653800000000, -0.0009137700000000, 0.0020143700000000 ] - [ -0.0018336600000000, 0.0001465800000000, -0.0001511900000000 ] - [ 0.0011190500000000, -0.0001661800000000, -0.0001154000000000 ] - [ 0.0016930100000000, -0.0012795500000000, -0.0001050700000000 ] - [ -0.0013554100000000, -0.0001095900000000, -0.0002643400000000 ] - [ -0.0002565700000000, 0.0031226500000000, 0.0025146900000000 ] - [ 0.0016604800000000, -0.0000078100000000, 0.0007508400000000 ] - [ 0.0009084600000000, -0.0013500900000000, -0.0054900000000000 ] - [ 0.0073354200000000, 0.0047181000000000, -0.0030061200000000 ] - [ -0.0069826500000000, 0.0013260800000000, 0.0004395000000000 ] - [ 0.0053959400000000, 0.0078099600000000, 0.0034576400000000 ] - [ 0.0010646200000000, 0.0010116900000000, 0.0000396100000000 ] - [ -0.1224744200000000, -0.0177216200000000, 0.0799351100000000 ] - [ -0.1132194600000000, -0.0324769600000000, -0.0513734600000000 ] - [ 0.0039316000000000, -0.0002202400000000, 0.0006344000000000 ] - [ -0.0020249500000000, 0.0050228600000000, -0.0060942000000000 ] - [ 0.0016508200000000, -0.0002752900000000, 0.0002556100000000 ] - [ 0.0000451300000000, -0.0007896900000000, 0.0002710600000000 ] - [ -0.0465546900000000, 0.0274905700000000, -0.0399591600000000 ] - [ 0.0026203900000000, -0.0002107400000000, -0.0012772600000000 ] - [ 0.0031814600000000, -0.0001921500000000, 0.0006772200000000 ] - [ -0.0006224100000000, -0.0029820200000000, 0.0009442000000000 ] - [ 0.0013426000000000, 0.0007381600000000, -0.0006114800000000 ] - [ -0.0051426100000000, -0.0027521800000000, 0.0039569200000000 ] - [ -0.0001795900000000, -0.0003711900000000, 0.0005099100000000 ] - [ 0.0010408700000000, -0.0005324300000000, -0.0002052700000000 ] - [ -0.0002424800000000, 0.0009139700000000, -0.0012790900000000 ] - [ -0.0014366100000000, 0.0005922700000000, -0.0006555800000000 ] - [ 0.0012748600000000, -0.0007036500000000, -0.0015590600000000 ] - [ -0.0010051400000000, -0.0002428700000000, 0.0004858300000000 ] - [ 0.0013259400000000, -0.0012918800000000, 0.0002193000000000 ] - [ 0.0016687900000000, 0.0001495800000000, 0.0015031900000000 ] - [ -0.0015341200000000, -0.0007219500000000, 0.0018302400000000 ] - [ 0.0033340700000000, -0.0039373600000000, -0.0086793000000000 ] - [ 0.0021984600000000, 0.0014253700000000, -0.0005623200000000 ] - [ -0.0008717400000000, 0.0008697400000000, 0.0012942900000000 ] - [ -0.0009898300000000, -0.0010607300000000, -0.0000739900000000 ] - [ 0.0011177200000000, 0.0013187700000000, 0.0008683300000000 ] - [ 0.0000454900000000, -0.0007336100000000, -0.0007239900000000 ] - [ 0.0020019800000000, -0.0000026900000000, 0.0012640600000000 ] - [ 0.0093853700000000, -0.0033898100000000, -0.0003650000000000 ] - [ 0.0017330900000000, 0.0001101600000000, -0.0001967100000000 ] - [ 0.0081960100000000, 0.0022043900000000, -0.0019735200000000 ] - [ 0.0008245000000000, -0.0014930900000000, -0.0007242200000000 ] - [ -0.0425004000000000, 0.0326777700000000, 0.0077354800000000 ] - [ -0.0029512600000000, -0.0019874400000000, 0.0004729200000000 ] - [ 0.0010373800000000, 0.0001841000000000, -0.0009937400000000 ] - [ 0.0005855200000000, 0.0002703000000000, 0.0001641300000000 ] - [ -0.0004153500000000, 0.0005931500000000, -0.0002368500000000 ] - [ -0.0010383900000000, -0.0002183400000000, 0.0008111900000000 ] - [ -0.0015876100000000, 0.0010344700000000, 0.0002845300000000 ] - [ -0.0021711800000000, -0.0011379400000000, 0.0014017500000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012092900000000, 0.0001027300000000, 0.0006298000000000 ] - [ -0.0217570900000000, 0.0018713400000000, -0.0220802200000000 ] - [ -0.0005320500000000, 0.0088821000000000, 0.0006696900000000 ] - [ 0.0245155100000000, 0.0229738100000000, -0.0112799400000000 ] - [ -0.0139445400000000, 0.0081057800000000, 0.0008576900000000 ] - [ -0.0000203400000000, -0.0052516100000000, -0.0006177600000000 ] - [ 0.0020624900000000, 0.0019065500000000, -0.0011089500000000 ] - [ -0.0108930000000000, 0.0150505400000000, 0.0232010000000000 ] - [ -0.0005937600000000, 0.0016442300000000, 0.0001004400000000 ] - [ 0.0003619100000000, -0.0058559900000000, -0.0067429600000000 ] - [ -0.0001957800000000, 0.0039522300000000, -0.0012156800000000 ] - [ 0.0023937300000000, -0.0025865700000000, -0.0006002000000000 ] - [ -0.0003440600000000, 0.0010093900000000, 0.0000877600000000 ] - [ 0.0003235000000000, -0.0015725300000000, -0.0006655800000000 ] - [ -0.0003725200000000, 0.0017466800000000, -0.0004233600000000 ] - [ -0.0063816800000000, -0.0011234100000000, 0.0109785000000000 ] - [ 0.0031758600000000, 0.0023322700000000, -0.0015586700000000 ] - [ 0.0002409800000000, -0.0001542400000000, -0.0014601200000000 ] - [ 0.0162053700000000, 0.0124893600000000, 0.0056634300000000 ] - [ 0.0121240800000000, -0.3727982900000000, 0.0430968600000000 ] - [ -0.0005164400000000, 0.0028750300000000, 0.0009951600000000 ] - [ -0.0032589800000000, 0.0020861500000000, -0.0007671000000000 ] - [ 0.0056830600000000, 0.0218065600000000, -0.0163737800000000 ] - [ 0.0013886200000000, 0.0065566200000000, 0.0020188800000000 ] - [ -0.0016585200000000, -0.0030708200000000, 0.0029127200000000 ] - [ -0.0015403200000000, -0.0008512600000000, -0.0010628900000000 ] - [ 0.0007412500000000, 0.0008989700000000, -0.0001576500000000 ] - [ 0.0011855600000000, -0.0038353700000000, 0.0012520300000000 ] - [ -0.0000160200000000, 0.0011484900000000, -0.0004308300000000 ] - [ -0.0012538900000000, -0.0009630900000000, -0.0019231000000000 ] - [ -0.0008114800000000, 0.0018268800000000, -0.0030432700000000 ] - [ 0.0001686700000000, 0.0023572200000000, 0.0006547900000000 ] - [ 0.0000172200000000, 0.0017371600000000, 0.0014593000000000 ] - [ 0.0019583600000000, -0.0056864100000000, 0.0048323000000000 ] - [ -0.0005065900000000, -0.0015038300000000, -0.0015914200000000 ] - [ -0.0024515700000000, -0.0026690200000000, 0.0000645300000000 ] - [ 0.0207026800000000, 0.0328743400000000, -0.0169311200000000 ] - [ 0.0302286300000000, 0.0474840900000000, 0.0158971200000000 ] - [ 0.0018579500000000, 0.0004423300000000, 0.0003029600000000 ] - [ -0.0058221000000000, -0.0068296800000000, -0.0000891600000000 ] - [ 0.0012463000000000, -0.0023782200000000, -0.0000741800000000 ] - [ -0.0001465600000000, -0.0033551600000000, 0.0000685800000000 ] - [ -0.0214649900000000, 0.0848374600000000, -0.0722037300000000 ] - [ 0.0054395000000000, 0.0009187700000000, -0.0013900200000000 ] - [ 0.0029396500000000, 0.0017302400000000, 0.0012588900000000 ] - [ 0.0008368900000000, -0.0060083200000000, 0.0017533000000000 ] - [ 0.0008724900000000, 0.0027332900000000, -0.0006617200000000 ] - [ -0.0047191400000000, -0.0037055300000000, 0.0070356500000000 ] - [ 0.0000988600000000, -0.0021590300000000, 0.0003179000000000 ] - [ 0.0004508600000000, -0.0005311100000000, 0.0006134000000000 ] - [ 0.0005045900000000, 0.0033858600000000, -0.0029953900000000 ] - [ -0.0021105200000000, 0.0026187600000000, -0.0028423200000000 ] - [ 0.0017685900000000, 0.0004323600000000, 0.0014817700000000 ] - [ -0.0003766200000000, -0.0015422700000000, 0.0013570600000000 ] - [ 0.0001270700000000, -0.0005647200000000, 0.0003915200000000 ] - [ 0.0005618700000000, -0.0012438500000000, -0.0002494100000000 ] - [ -0.0004473600000000, -0.0000763000000000, 0.0022501100000000 ] - [ -0.0009625800000000, 0.0019948000000000, 0.0043868200000000 ] - [ 0.0001660200000000, 0.0000178200000000, 0.0007529500000000 ] - [ 0.0010359600000000, -0.0022044400000000, 0.0007727600000000 ] - [ 0.0004054200000000, -0.0014886700000000, -0.0008099100000000 ] - [ -0.0015489600000000, 0.0010816900000000, -0.0012659400000000 ] - [ 0.0008780000000000, -0.0033693000000000, -0.0009943300000000 ] - [ -0.0008505100000000, 0.0007511800000000, -0.0003661500000000 ] - [ -0.0030624800000000, 0.0024290700000000, -0.0009228500000000 ] - [ 0.0010840500000000, -0.0022305500000000, -0.0009803100000000 ] - [ -0.0042276100000000, -0.0006201300000000, 0.0006887800000000 ] - [ 0.0028945900000000, -0.0043967900000000, 0.0021787400000000 ] - [ -0.0320409300000000, 0.1504872100000000, 0.0353345100000000 ] - [ -0.0026982100000000, -0.0074805500000000, -0.0008000000000000 ] - [ 0.0003677900000000, 0.0002941600000000, -0.0011640200000000 ] - [ -0.0001908300000000, -0.0006952900000000, -0.0001721700000000 ] - [ -0.0003411500000000, 0.0000299000000000, -0.0002369400000000 ] - [ 0.0012499900000000, -0.0010754900000000, 0.0009547500000000 ] - [ -0.0016191600000000, 0.0025493200000000, 0.0003537800000000 ] - [ 0.0002051400000000, -0.0005748500000000, 0.0006269200000000 ]- atom: 20 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013992700000000, -0.0001520900000000, -0.0010456800000000 ] - [ 0.0211848700000000, -0.0022005200000000, 0.0220768000000000 ] - [ 0.0008658200000000, -0.0089045400000000, -0.0003149000000000 ] - [ -0.0236518600000000, -0.0227136500000000, 0.0115032600000000 ] - [ 0.0134340500000000, -0.0081778600000000, -0.0011263600000000 ] - [ -0.0003186200000000, 0.0052384600000000, 0.0002565600000000 ] - [ -0.0016581500000000, -0.0022491400000000, 0.0010103100000000 ] - [ 0.0110514100000000, -0.0150520100000000, -0.0227331000000000 ] - [ 0.0007870900000000, -0.0015833700000000, -0.0005092300000000 ] - [ 0.0000681600000000, 0.0061867500000000, 0.0068418100000000 ] - [ -0.0001513900000000, -0.0039336600000000, 0.0015762100000000 ] - [ -0.0029880900000000, 0.0026571700000000, 0.0009133700000000 ] - [ 0.0009423500000000, -0.0009504600000000, -0.0003962500000000 ] - [ 0.0000192100000000, 0.0015682100000000, 0.0003059500000000 ] - [ -0.0000438000000000, -0.0013997700000000, 0.0003114300000000 ] - [ 0.0061782200000000, 0.0012417200000000, -0.0105853000000000 ] - [ -0.0028714500000000, -0.0018138500000000, 0.0021455300000000 ] - [ 0.0000994300000000, -0.0002058500000000, 0.0012263000000000 ] - [ -0.0164586900000000, -0.0121770300000000, -0.0056662400000000 ] - [ -0.0091662800000000, 0.3639401700000000, -0.0499867000000000 ] - [ 0.0005931600000000, -0.0026054500000000, -0.0012605100000000 ] - [ 0.0033536100000000, -0.0018143300000000, 0.0007066300000000 ] - [ -0.0060457200000000, -0.0222482200000000, 0.0168559300000000 ] - [ -0.0016196600000000, -0.0060458500000000, -0.0026267500000000 ] - [ 0.0014351300000000, 0.0025490400000000, -0.0022969100000000 ] - [ 0.0012017900000000, 0.0012089500000000, 0.0008435300000000 ] - [ -0.0006585400000000, -0.0011846700000000, 0.0002158000000000 ] - [ -0.0011088400000000, 0.0035568100000000, -0.0009864300000000 ] - [ -0.0000593300000000, -0.0014081300000000, 0.0001565000000000 ] - [ 0.0011590100000000, 0.0006958300000000, 0.0018573000000000 ] - [ 0.0011326300000000, -0.0014739800000000, 0.0032424200000000 ] - [ 0.0000692300000000, -0.0028664600000000, -0.0012728700000000 ] - [ -0.0001652400000000, -0.0018555400000000, -0.0018247900000000 ] - [ -0.0020099000000000, 0.0056359000000000, -0.0050048800000000 ] - [ 0.0002281600000000, 0.0015582800000000, 0.0022043400000000 ] - [ 0.0018576300000000, 0.0029384300000000, -0.0002741100000000 ] - [ -0.0205352200000000, -0.0331628500000000, 0.0174091000000000 ] - [ -0.0305927000000000, -0.0470296000000000, -0.0165257700000000 ] - [ -0.0018224000000000, -0.0004189100000000, -0.0003395400000000 ] - [ 0.0058258900000000, 0.0068534000000000, 0.0001202100000000 ] - [ -0.0011148200000000, 0.0024814200000000, 0.0005091700000000 ] - [ -0.0007320300000000, 0.0034053300000000, 0.0000728700000000 ] - [ 0.0232890400000000, -0.0858347500000000, 0.0757118500000000 ] - [ -0.0051574100000000, -0.0008423600000000, 0.0007846500000000 ] - [ -0.0028698000000000, -0.0017641700000000, -0.0010562900000000 ] - [ -0.0007053900000000, 0.0058764800000000, -0.0014152400000000 ] - [ -0.0007286300000000, -0.0025954500000000, 0.0002886000000000 ] - [ 0.0047575100000000, 0.0037171000000000, -0.0072548200000000 ] - [ 0.0001895300000000, 0.0020903500000000, 0.0002749500000000 ] - [ 0.0001266300000000, 0.0002495600000000, -0.0008275700000000 ] - [ -0.0013907100000000, -0.0034444500000000, 0.0028578700000000 ] - [ 0.0022510900000000, -0.0027117000000000, 0.0024080600000000 ] - [ -0.0017964200000000, -0.0004543800000000, -0.0015172600000000 ] - [ 0.0004118800000000, 0.0015231700000000, -0.0013127000000000 ] - [ -0.0002599900000000, 0.0004554600000000, 0.0000470400000000 ] - [ 0.0003173800000000, 0.0011884600000000, 0.0003960200000000 ] - [ -0.0001280500000000, -0.0001927000000000, -0.0020258400000000 ] - [ 0.0006945600000000, -0.0020797200000000, -0.0049922300000000 ] - [ -0.0002353600000000, 0.0000129900000000, -0.0005396800000000 ] - [ -0.0011741800000000, 0.0023365400000000, -0.0003962600000000 ] - [ -0.0003845200000000, 0.0016031600000000, 0.0008701100000000 ] - [ 0.0015012100000000, -0.0009717400000000, 0.0012095600000000 ] - [ -0.0009090400000000, 0.0032649200000000, 0.0010382400000000 ] - [ 0.0008718900000000, -0.0008602900000000, 0.0003145600000000 ] - [ 0.0034560100000000, -0.0026245200000000, 0.0006205600000000 ] - [ -0.0008627300000000, 0.0020298600000000, 0.0008766800000000 ] - [ 0.0044357700000000, 0.0003285300000000, -0.0009814000000000 ] - [ -0.0031245500000000, 0.0041438100000000, -0.0018721700000000 ] - [ 0.0284730800000000, -0.1405826900000000, -0.0318142200000000 ] - [ 0.0023253800000000, 0.0072924200000000, 0.0010915300000000 ] - [ -0.0007536600000000, -0.0001059000000000, 0.0008614400000000 ] - [ -0.0000321800000000, 0.0008865500000000, 0.0000678400000000 ] - [ 0.0001206800000000, 0.0002455500000000, -0.0000789100000000 ] - [ -0.0010272900000000, 0.0013341800000000, -0.0006422200000000 ] - [ 0.0018322400000000, -0.0023503500000000, -0.0002519800000000 ] - [ 0.0001711700000000, 0.0007479500000000, -0.0003257700000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002019200000000, 0.0024474700000000, 0.0005996800000000 ] - [ 0.0080772900000000, -0.0165009000000000, -0.0033886500000000 ] - [ 0.0002489700000000, 0.0001346200000000, -0.0038327800000000 ] - [ 0.0045287500000000, -0.0106123900000000, -0.0104616400000000 ] - [ 0.0116646800000000, -0.0023338000000000, -0.0095053600000000 ] - [ 0.0007905600000000, -0.0016218700000000, -0.0059077400000000 ] - [ 0.0001052600000000, 0.0006222000000000, -0.0018416100000000 ] - [ -0.0060241100000000, 0.0100481300000000, 0.0086069600000000 ] - [ 0.0012782300000000, 0.0005472100000000, 0.0013955200000000 ] - [ 0.0036808800000000, 0.0004309300000000, 0.0197168400000000 ] - [ -0.0000091100000000, -0.0009687300000000, 0.0049194800000000 ] - [ -0.0029779900000000, 0.0009939700000000, 0.0041281500000000 ] - [ -0.0001965500000000, 0.0002523400000000, 0.0014694200000000 ] - [ -0.0005366500000000, -0.0014188800000000, 0.0041914400000000 ] - [ 0.0001647300000000, -0.0002180500000000, 0.0014878800000000 ] - [ 0.0009955200000000, 0.0133631800000000, 0.0327807600000000 ] - [ -0.0176169500000000, 0.0006634000000000, 0.0136927900000000 ] - [ -0.0023115500000000, -0.0034755600000000, -0.0009845400000000 ] - [ 0.0069446100000000, 0.0156960700000000, -0.0100932700000000 ] - [ -0.0048728500000000, 0.0492819500000000, -0.3998188500000000 ] - [ 0.0005111600000000, -0.0009987800000000, -0.0029013600000000 ] - [ -0.0008424000000000, -0.0003527200000000, -0.0025217500000000 ] - [ -0.0153488800000000, -0.0250816900000000, 0.0136704300000000 ] - [ 0.0018517600000000, -0.0037715000000000, -0.0014586200000000 ] - [ -0.0014128900000000, 0.0002307800000000, 0.0006535700000000 ] - [ 0.0001209800000000, -0.0000436000000000, 0.0012972300000000 ] - [ 0.0014811000000000, 0.0005730500000000, 0.0022956300000000 ] - [ -0.0002054500000000, -0.0012440100000000, 0.0040549000000000 ] - [ -0.0001650400000000, -0.0004262800000000, 0.0018801200000000 ] - [ -0.0001412800000000, 0.0021973000000000, 0.0052711300000000 ] - [ -0.0004792200000000, -0.0002870000000000, 0.0027506100000000 ] - [ 0.0000203100000000, 0.0005167800000000, 0.0018069300000000 ] - [ 0.0074890500000000, 0.0058341400000000, -0.0040714400000000 ] - [ -0.0010422700000000, 0.0026499700000000, 0.0010557000000000 ] - [ -0.0025528900000000, -0.0050607000000000, -0.0004314600000000 ] - [ 0.0003469900000000, 0.0016038300000000, 0.0009506400000000 ] - [ -0.0869332200000000, -0.0169602700000000, 0.1046732700000000 ] - [ 0.0552520000000000, 0.0219966500000000, 0.0715154500000000 ] - [ 0.0003235600000000, 0.0009600200000000, 0.0020841200000000 ] - [ 0.0071324900000000, 0.0010400100000000, 0.0076901000000000 ] - [ -0.0000570600000000, 0.0003045100000000, 0.0012079500000000 ] - [ -0.0020095900000000, 0.0022091200000000, 0.0010178200000000 ] - [ 0.0377408800000000, -0.0781105400000000, 0.1400870200000000 ] - [ 0.0020409300000000, -0.0000065700000000, 0.0005806200000000 ] - [ -0.0038125500000000, -0.0009367500000000, -0.0003662600000000 ] - [ -0.0004433100000000, 0.0100715700000000, -0.0035946500000000 ] - [ 0.0004323400000000, -0.0001744200000000, 0.0000109900000000 ] - [ 0.0054070100000000, 0.0040130000000000, -0.0084167500000000 ] - [ -0.0009828700000000, 0.0015813600000000, -0.0013205000000000 ] - [ 0.0005859400000000, 0.0005722900000000, -0.0011781000000000 ] - [ 0.0003643800000000, -0.0003690800000000, -0.0022039600000000 ] - [ 0.0003511700000000, -0.0015969600000000, -0.0031203400000000 ] - [ -0.0013655600000000, 0.0001598500000000, -0.0036323000000000 ] - [ -0.0001354900000000, 0.0001631500000000, -0.0020657300000000 ] - [ 0.0001431700000000, -0.0008480100000000, -0.0014168800000000 ] - [ -0.0000443200000000, -0.0003360600000000, -0.0015410400000000 ] - [ -0.0003652700000000, -0.0001587800000000, -0.0023256600000000 ] - [ 0.0044123800000000, -0.0013636600000000, -0.0078270900000000 ] - [ 0.0012340600000000, 0.0018902300000000, -0.0011403200000000 ] - [ 0.0001435300000000, -0.0003150100000000, -0.0005699400000000 ] - [ 0.0007354300000000, -0.0016195300000000, 0.0010270500000000 ] - [ -0.0017911100000000, -0.0010340900000000, 0.0013716700000000 ] - [ 0.0005527500000000, -0.0000800300000000, -0.0005206500000000 ] - [ 0.0000268100000000, -0.0001566300000000, -0.0013322600000000 ] - [ 0.0090902300000000, -0.0050222100000000, 0.0020224800000000 ] - [ -0.0025995500000000, 0.0001230700000000, 0.0029911200000000 ] - [ -0.0063878800000000, -0.0041815900000000, 0.0045039000000000 ] - [ 0.0011123200000000, -0.0010817500000000, 0.0024827300000000 ] - [ -0.0092547800000000, 0.0350182000000000, 0.0447177200000000 ] - [ -0.0012931600000000, 0.0001832900000000, 0.0025098700000000 ] - [ 0.0004574200000000, 0.0000004700000000, -0.0014918100000000 ] - [ -0.0004117800000000, -0.0004054400000000, -0.0015226800000000 ] - [ -0.0013262100000000, 0.0008548100000000, -0.0019196400000000 ] - [ -0.0006174700000000, -0.0005686600000000, -0.0049593000000000 ] - [ -0.0002113700000000, 0.0020784600000000, -0.0062061500000000 ] - [ -0.0012628800000000, -0.0015648600000000, -0.0032786200000000 ]- atom: 20 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003840900000000, -0.0025134400000000, -0.0010169300000000 ] - [ -0.0085611500000000, 0.0162095400000000, 0.0035706500000000 ] - [ 0.0000975600000000, -0.0001602400000000, 0.0041945900000000 ] - [ -0.0040036400000000, 0.0104693800000000, 0.0108373500000000 ] - [ -0.0123094400000000, 0.0022958400000000, 0.0092140500000000 ] - [ -0.0011229700000000, 0.0016243900000000, 0.0055541600000000 ] - [ 0.0003047400000000, -0.0009749700000000, 0.0017413400000000 ] - [ 0.0062232300000000, -0.0100799000000000, -0.0082626200000000 ] - [ -0.0010863100000000, -0.0004830400000000, -0.0018101400000000 ] - [ -0.0032185200000000, -0.0001113000000000, -0.0195470600000000 ] - [ -0.0003313800000000, 0.0009614200000000, -0.0045713600000000 ] - [ 0.0023653500000000, -0.0009257200000000, -0.0038141200000000 ] - [ 0.0007934000000000, -0.0001919000000000, -0.0017744700000000 ] - [ 0.0008864700000000, 0.0014357300000000, -0.0045484900000000 ] - [ -0.0005851300000000, 0.0005626000000000, -0.0015892900000000 ] - [ -0.0011748300000000, -0.0135127200000000, -0.0327921100000000 ] - [ 0.0180111600000000, -0.0000978000000000, -0.0131937200000000 ] - [ 0.0026527100000000, 0.0031244300000000, 0.0007567900000000 ] - [ -0.0070211100000000, -0.0153785300000000, 0.0101143400000000 ] - [ 0.0003017100000000, -0.0439315400000000, 0.3994867100000000 ] - [ -0.0004387200000000, 0.0012566100000000, 0.0026290600000000 ] - [ 0.0009451600000000, 0.0006252000000000, 0.0024604500000000 ] - [ 0.0150593600000000, 0.0245570800000000, -0.0133261000000000 ] - [ -0.0021042700000000, 0.0042799100000000, 0.0008398300000000 ] - [ 0.0011765800000000, -0.0007414000000000, -0.0000567900000000 ] - [ -0.0004529300000000, 0.0003969600000000, -0.0015274100000000 ] - [ -0.0013912000000000, -0.0008433900000000, -0.0022375700000000 ] - [ 0.0002785600000000, 0.0009945200000000, -0.0037835300000000 ] - [ 0.0000921900000000, 0.0001614000000000, -0.0021558000000000 ] - [ 0.0000543000000000, -0.0024821800000000, -0.0053466400000000 ] - [ 0.0008114300000000, 0.0006416800000000, -0.0025260800000000 ] - [ 0.0002116200000000, -0.0010418200000000, -0.0024093800000000 ] - [ -0.0076082500000000, -0.0059651900000000, 0.0037008000000000 ] - [ 0.0009779800000000, -0.0026800400000000, -0.0012744900000000 ] - [ 0.0022663500000000, 0.0051135400000000, 0.0010292300000000 ] - [ -0.0009202400000000, -0.0013213500000000, -0.0011626700000000 ] - [ 0.0923498800000000, 0.0179568800000000, -0.1079836100000000 ] - [ -0.0579388800000000, -0.0228653000000000, -0.0732150400000000 ] - [ -0.0002936700000000, -0.0009388100000000, -0.0021177700000000 ] - [ -0.0071320500000000, -0.0009717700000000, -0.0076545300000000 ] - [ 0.0001869800000000, -0.0001997100000000, -0.0007713400000000 ] - [ 0.0011378400000000, -0.0021549700000000, -0.0008744500000000 ] - [ -0.0346743900000000, 0.0733799900000000, -0.1342810600000000 ] - [ -0.0017712500000000, 0.0000786700000000, -0.0011711600000000 ] - [ 0.0038792200000000, 0.0009094700000000, 0.0005727000000000 ] - [ 0.0005814200000000, -0.0102573900000000, 0.0039596100000000 ] - [ -0.0002857600000000, 0.0003089000000000, -0.0003774200000000 ] - [ -0.0053451400000000, -0.0039593000000000, 0.0081802400000000 ] - [ 0.0012755100000000, -0.0016589700000000, 0.0019253500000000 ] - [ -0.0000083200000000, -0.0008480400000000, 0.0009683400000000 ] - [ -0.0012390900000000, 0.0003019300000000, 0.0020663900000000 ] - [ -0.0002127800000000, 0.0014876200000000, 0.0026866500000000 ] - [ 0.0013274000000000, -0.0001818300000000, 0.0036039200000000 ] - [ 0.0001714200000000, -0.0001845400000000, 0.0020983000000000 ] - [ -0.0002792100000000, 0.0007525000000000, 0.0018533200000000 ] - [ 0.0009211500000000, 0.0002876200000000, 0.0016847500000000 ] - [ -0.0002074000000000, -0.0001218100000000, 0.0025277300000000 ] - [ -0.0047192100000000, 0.0012797500000000, 0.0072323000000000 ] - [ -0.0013029400000000, -0.0018610200000000, 0.0013442600000000 ] - [ -0.0002890500000000, 0.0004546500000000, 0.0009357300000000 ] - [ -0.0007060200000000, 0.0017376600000000, -0.0009811100000000 ] - [ 0.0017521600000000, 0.0011337600000000, -0.0014182700000000 ] - [ -0.0005846900000000, -0.0000231000000000, 0.0005713000000000 ] - [ -0.0000013200000000, 0.0000440900000000, 0.0012785400000000 ] - [ -0.0087402900000000, 0.0048453100000000, -0.0023173200000000 ] - [ 0.0028239900000000, -0.0003109400000000, -0.0030956400000000 ] - [ 0.0066161500000000, 0.0039082000000000, -0.0048037500000000 ] - [ -0.0013493100000000, 0.0008311400000000, -0.0021724300000000 ] - [ 0.0089546000000000, -0.0349845900000000, -0.0448485800000000 ] - [ 0.0009225400000000, -0.0003510500000000, -0.0022110400000000 ] - [ -0.0008404500000000, 0.0001830300000000, 0.0011951200000000 ] - [ 0.0001902400000000, 0.0006011900000000, 0.0014205200000000 ] - [ 0.0011068300000000, -0.0005854800000000, 0.0016056600000000 ] - [ 0.0008372200000000, 0.0008407900000000, 0.0052805100000000 ] - [ 0.0004374700000000, -0.0018981700000000, 0.0063209400000000 ] - [ 0.0016534900000000, 0.0017598500000000, 0.0035798000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004960100000000, 0.0008541300000000, -0.0004620800000000 ] - [ -0.0088736700000000, 0.0005599300000000, 0.0003134600000000 ] - [ -0.0021729800000000, 0.0007815300000000, 0.0005305300000000 ] - [ 0.0074136500000000, 0.0074324300000000, -0.0016378300000000 ] - [ 0.0026380500000000, -0.0013655200000000, 0.0005355700000000 ] - [ 0.0003822800000000, 0.0044423600000000, -0.0055004400000000 ] - [ -0.0003008400000000, -0.0006914200000000, 0.0001393400000000 ] - [ -0.0029939200000000, 0.0003840200000000, 0.0017850000000000 ] - [ 0.0018265000000000, 0.0001909000000000, 0.0006771700000000 ] - [ 0.0004185600000000, 0.0004844400000000, 0.0003178100000000 ] - [ -0.0007367200000000, -0.0007734200000000, 0.0000188600000000 ] - [ -0.0025113100000000, 0.0007364300000000, 0.0010761900000000 ] - [ -0.0052061400000000, -0.0024418600000000, 0.0023964100000000 ] - [ 0.0130775900000000, 0.0037216600000000, -0.0006408100000000 ] - [ 0.0059284500000000, -0.0010822600000000, -0.0005144100000000 ] - [ -0.0041607700000000, -0.0029236700000000, -0.0041609400000000 ] - [ 0.0591937700000000, 0.0708172900000000, -0.0069890000000000 ] - [ 0.0967426900000000, 0.0744221500000000, 0.0129124400000000 ] - [ -0.0021882000000000, -0.0016473100000000, 0.0002692500000000 ] - [ -0.0074390800000000, 0.0002199900000000, 0.0076932700000000 ] - [ 0.0007386000000000, -0.0006416900000000, -0.0006311300000000 ] - [ -0.0012683000000000, -0.0042502800000000, -0.0072414200000000 ] - [ -0.0012983800000000, -0.0015711700000000, 0.0008043900000000 ] - [ 0.0023177700000000, 0.0014312600000000, 0.0010249600000000 ] - [ -0.0010371800000000, 0.0008501300000000, 0.0001402000000000 ] - [ 0.0006039700000000, 0.0002650000000000, -0.0000622100000000 ] - [ 0.0009696900000000, -0.0002082500000000, -0.0000069600000000 ] - [ -0.0012353700000000, 0.0006737200000000, -0.0002189500000000 ] - [ 0.0007649100000000, -0.0012390000000000, -0.0003548200000000 ] - [ 0.0023475800000000, -0.0018204800000000, -0.0042083100000000 ] - [ -0.0017497200000000, 0.0016065700000000, -0.0033469500000000 ] - [ -0.0012429800000000, -0.0007149900000000, -0.0006164100000000 ] - [ -0.2148783000000000, -0.2098484700000000, 0.0033795800000000 ] - [ 0.0070266700000000, -0.0028907700000000, 0.0027367400000000 ] - [ 0.0009832900000000, 0.0003274900000000, 0.0009217300000000 ] - [ -0.0065848500000000, 0.0020323700000000, 0.0023026600000000 ] - [ 0.0237089900000000, 0.0194881500000000, -0.0131256000000000 ] - [ 0.0055774200000000, 0.0012389600000000, -0.0003745500000000 ] - [ 0.0179992400000000, 0.0105869700000000, 0.0135994800000000 ] - [ 0.0010044900000000, 0.0004660900000000, -0.0003071600000000 ] - [ -0.0006952200000000, 0.0019866400000000, 0.0015551400000000 ] - [ -0.0019370600000000, 0.0000718800000000, 0.0003833600000000 ] - [ 0.0011843000000000, 0.0021522500000000, -0.0035621300000000 ] - [ 0.0016728500000000, -0.0003718800000000, 0.0022466700000000 ] - [ -0.0011765800000000, -0.0008250900000000, 0.0002137500000000 ] - [ -0.0004373900000000, -0.0002181000000000, -0.0002240000000000 ] - [ 0.0000352500000000, -0.0005545100000000, 0.0002020200000000 ] - [ 0.0015268000000000, 0.0001232100000000, -0.0010229000000000 ] - [ -0.0007856900000000, 0.0001421800000000, -0.0002669200000000 ] - [ 0.0002145600000000, 0.0001193900000000, -0.0002097700000000 ] - [ 0.0008862200000000, -0.0003310800000000, 0.0002046200000000 ] - [ 0.0003200600000000, -0.0004781800000000, -0.0002000100000000 ] - [ -0.0017519000000000, -0.0010658700000000, 0.0008502200000000 ] - [ -0.0006043800000000, -0.0006256400000000, 0.0006835200000000 ] - [ -0.0016348500000000, 0.0019985600000000, 0.0009378400000000 ] - [ 0.0010330000000000, 0.0012662500000000, 0.0002766300000000 ] - [ 0.0018300800000000, -0.0004889800000000, 0.0012896900000000 ] - [ -0.0038107800000000, 0.0132320500000000, 0.0096651500000000 ] - [ 0.0088845800000000, 0.0203906400000000, -0.0132007700000000 ] - [ 0.0017413800000000, -0.0001155400000000, 0.0015757500000000 ] - [ -0.0002656300000000, 0.0008396200000000, -0.0000088800000000 ] - [ -0.0012804400000000, 0.0000969900000000, -0.0008305700000000 ] - [ 0.0006242900000000, 0.0002405400000000, -0.0006402600000000 ] - [ 0.0023168000000000, -0.0018650400000000, -0.0013192500000000 ] - [ -0.0066664000000000, -0.0062017300000000, 0.0015493900000000 ] - [ -0.0001022600000000, 0.0001280800000000, 0.0002285000000000 ] - [ 0.0015565800000000, -0.0004797000000000, -0.0003853300000000 ] - [ 0.0050513800000000, 0.0025216500000000, 0.0014651000000000 ] - [ 0.0035302200000000, -0.0010263200000000, -0.0020333600000000 ] - [ 0.0020071000000000, -0.0042209600000000, -0.0037275600000000 ] - [ 0.0001766600000000, 0.0000419600000000, -0.0013426500000000 ] - [ -0.0007095300000000, 0.0013669400000000, -0.0011183700000000 ] - [ -0.0027820500000000, 0.0010197700000000, -0.0000560800000000 ] - [ 0.0005224500000000, 0.0012649700000000, 0.0020657000000000 ] - [ 0.0015642500000000, -0.0008108600000000, 0.0011265400000000 ] - [ 0.0016799500000000, 0.0007724900000000, 0.0004541900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006464400000000, -0.0009297600000000, 0.0000285500000000 ] - [ 0.0084402600000000, -0.0009028000000000, -0.0002012900000000 ] - [ 0.0025207500000000, -0.0008099100000000, -0.0001691700000000 ] - [ -0.0072642300000000, -0.0072405200000000, 0.0023612900000000 ] - [ -0.0032666600000000, 0.0012912100000000, -0.0008229600000000 ] - [ -0.0006946800000000, -0.0044090300000000, 0.0051399700000000 ] - [ 0.0007307800000000, 0.0003382300000000, -0.0002394700000000 ] - [ 0.0031900800000000, -0.0004412000000000, -0.0013876500000000 ] - [ -0.0016333600000000, -0.0001281300000000, -0.0010985300000000 ] - [ -0.0000094900000000, -0.0001328600000000, -0.0002288900000000 ] - [ 0.0003858700000000, 0.0007717100000000, 0.0003331200000000 ] - [ 0.0019132300000000, -0.0006693800000000, -0.0007646900000000 ] - [ 0.0058051400000000, 0.0024968000000000, -0.0026946800000000 ] - [ -0.0126781800000000, -0.0036415900000000, 0.0002303800000000 ] - [ -0.0063454000000000, 0.0014533300000000, 0.0003993300000000 ] - [ 0.0039406300000000, 0.0029892600000000, 0.0046029400000000 ] - [ -0.0587027800000000, -0.0717805700000000, 0.0077885900000000 ] - [ -0.0934774200000000, -0.0702966900000000, -0.0123628300000000 ] - [ 0.0021076900000000, 0.0019257200000000, -0.0002085200000000 ] - [ 0.0073507800000000, 0.0000381200000000, -0.0074028900000000 ] - [ -0.0006550600000000, 0.0009008400000000, 0.0003929200000000 ] - [ 0.0013698200000000, 0.0045125200000000, 0.0071714900000000 ] - [ 0.0009640500000000, 0.0012201800000000, -0.0005769100000000 ] - [ -0.0025720200000000, -0.0009287800000000, -0.0016457400000000 ] - [ 0.0008124500000000, -0.0013674900000000, 0.0004578000000000 ] - [ -0.0009268200000000, 0.0000898800000000, -0.0001719600000000 ] - [ -0.0008968100000000, -0.0000616200000000, 0.0000676000000000 ] - [ 0.0013053700000000, -0.0009278700000000, 0.0004991800000000 ] - [ -0.0008304100000000, 0.0009705900000000, 0.0000773700000000 ] - [ -0.0024106000000000, 0.0014970200000000, 0.0040902500000000 ] - [ 0.0020856400000000, -0.0012631200000000, 0.0035919600000000 ] - [ 0.0014817700000000, 0.0001909000000000, 0.0000096400000000 ] - [ 0.2118372600000000, 0.2061976400000000, -0.0052730000000000 ] - [ -0.0071189200000000, 0.0028833100000000, -0.0029547800000000 ] - [ -0.0012796800000000, -0.0002485300000000, -0.0003256400000000 ] - [ 0.0059615600000000, -0.0018446100000000, -0.0025558600000000 ] - [ -0.0230633500000000, -0.0197166100000000, 0.0131168900000000 ] - [ -0.0057218700000000, -0.0011441800000000, -0.0000671700000000 ] - [ -0.0177121100000000, -0.0104132600000000, -0.0134497400000000 ] - [ -0.0010429900000000, -0.0004403800000000, 0.0003422100000000 ] - [ 0.0008143600000000, -0.0018711100000000, -0.0011184200000000 ] - [ 0.0010666800000000, -0.0000150100000000, -0.0002454700000000 ] - [ -0.0006040900000000, -0.0018824400000000, 0.0037931100000000 ] - [ -0.0013893100000000, 0.0004419700000000, -0.0028239800000000 ] - [ 0.0012376400000000, 0.0007976400000000, -0.0000081300000000 ] - [ 0.0005933400000000, 0.0000868900000000, 0.0005944000000000 ] - [ 0.0001057100000000, 0.0006884500000000, -0.0005674000000000 ] - [ -0.0014549800000000, -0.0000978600000000, 0.0008157000000000 ] - [ 0.0010795400000000, -0.0002182300000000, 0.0008706600000000 ] - [ 0.0003562100000000, -0.0003949800000000, 0.0000003200000000 ] - [ -0.0017649200000000, 0.0002750800000000, -0.0003461400000000 ] - [ -0.0001817100000000, 0.0003748100000000, -0.0002333200000000 ] - [ 0.0017133200000000, 0.0010462800000000, -0.0008635300000000 ] - [ 0.0006473300000000, 0.0006049400000000, -0.0006586100000000 ] - [ 0.0014944600000000, -0.0020908300000000, -0.0004978600000000 ] - [ -0.0001635300000000, -0.0013101200000000, -0.0001301400000000 ] - [ -0.0024068300000000, 0.0002120200000000, -0.0010876600000000 ] - [ 0.0036401200000000, -0.0132679100000000, -0.0102158200000000 ] - [ -0.0089179700000000, -0.0201546400000000, 0.0132560900000000 ] - [ -0.0018937200000000, 0.0002616900000000, -0.0012125400000000 ] - [ 0.0003012400000000, -0.0007278000000000, 0.0000545200000000 ] - [ 0.0012570000000000, 0.0000086800000000, 0.0007812300000000 ] - [ -0.0006550800000000, -0.0003475100000000, 0.0006895700000000 ] - [ -0.0022704700000000, 0.0017367100000000, 0.0012530300000000 ] - [ 0.0070365600000000, 0.0061570200000000, -0.0019169500000000 ] - [ 0.0003166100000000, -0.0003202700000000, -0.0003415300000000 ] - [ -0.0013460200000000, 0.0002051600000000, 0.0000690700000000 ] - [ -0.0052556100000000, -0.0027734400000000, -0.0011397000000000 ] - [ -0.0037578500000000, 0.0008235600000000, 0.0021400200000000 ] - [ -0.0024125600000000, 0.0040791800000000, 0.0040660100000000 ] - [ -0.0005777900000000, 0.0001315400000000, 0.0010557200000000 ] - [ 0.0004834000000000, -0.0011692700000000, 0.0010136200000000 ] - [ 0.0025707200000000, -0.0007611100000000, -0.0002404500000000 ] - [ -0.0002861700000000, -0.0009724200000000, -0.0017278500000000 ] - [ -0.0013354300000000, 0.0009983800000000, -0.0010237800000000 ] - [ -0.0012940200000000, -0.0005834200000000, -0.0001529100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046042400000000, -0.0072302100000000, -0.0018048700000000 ] - [ -0.0021292400000000, 0.0032550500000000, 0.0002996500000000 ] - [ 0.0004395900000000, -0.0025995300000000, 0.0001084800000000 ] - [ 0.0047184600000000, 0.0139605900000000, 0.0019201800000000 ] - [ -0.0020704600000000, -0.0061401100000000, 0.0037829100000000 ] - [ 0.0045684100000000, 0.0043009400000000, 0.0056011800000000 ] - [ 0.0000126200000000, -0.0026003300000000, -0.0002352700000000 ] - [ 0.0001201800000000, 0.0011791800000000, -0.0003516500000000 ] - [ 0.0003279900000000, 0.0007430600000000, -0.0004419200000000 ] - [ -0.0006528100000000, 0.0013947500000000, -0.0016469500000000 ] - [ -0.0007731100000000, -0.0031308600000000, -0.0003335600000000 ] - [ -0.0004932400000000, -0.0002376400000000, -0.0005590200000000 ] - [ -0.0032453500000000, -0.0019311700000000, 0.0023557100000000 ] - [ 0.0050369100000000, 0.0195689100000000, -0.0012173500000000 ] - [ 0.0029406700000000, -0.0101152300000000, 0.0077475500000000 ] - [ -0.0064011500000000, -0.0021328900000000, -0.0007629400000000 ] - [ 0.0618021500000000, 0.1818632100000000, -0.0172863100000000 ] - [ 0.0814732800000000, 0.1138750800000000, 0.0156418500000000 ] - [ -0.0000893200000000, -0.0017219000000000, 0.0003353300000000 ] - [ -0.0048275200000000, 0.0019265900000000, 0.0060472700000000 ] - [ -0.0028682300000000, -0.0057932500000000, -0.0103002500000000 ] - [ -0.0014767100000000, -0.0003243700000000, -0.0027234900000000 ] - [ -0.0005747300000000, -0.0015338500000000, 0.0001933800000000 ] - [ 0.0008601500000000, -0.0014882500000000, -0.0014605500000000 ] - [ -0.0000425000000000, 0.0012998800000000, -0.0000309000000000 ] - [ 0.0013752900000000, -0.0002987800000000, -0.0005172300000000 ] - [ 0.0008454300000000, 0.0007876100000000, 0.0011218000000000 ] - [ -0.0006314300000000, 0.0025282900000000, 0.0003791600000000 ] - [ 0.0007587900000000, -0.0023969300000000, -0.0005201000000000 ] - [ 0.0050042000000000, -0.0074327600000000, -0.0087344200000000 ] - [ 0.0009721400000000, -0.0000453200000000, 0.0008325500000000 ] - [ -0.0004811900000000, -0.0026641100000000, -0.0004777200000000 ] - [ -0.2078522800000000, -0.4126807200000000, -0.0065340400000000 ] - [ -0.0034972500000000, 0.0006332200000000, -0.0013476800000000 ] - [ -0.0007533400000000, 0.0016511000000000, 0.0004712900000000 ] - [ 0.0063069700000000, 0.0340600200000000, 0.0152862100000000 ] - [ 0.0190381300000000, 0.0040339200000000, -0.0099165100000000 ] - [ 0.0034704900000000, 0.0000963800000000, -0.0015298400000000 ] - [ 0.0062388500000000, -0.0033632600000000, 0.0037328300000000 ] - [ 0.0000831100000000, 0.0012488900000000, -0.0001200900000000 ] - [ 0.0017016500000000, 0.0012742400000000, 0.0028321900000000 ] - [ -0.0017789000000000, 0.0028698100000000, 0.0029510600000000 ] - [ 0.0011577400000000, 0.0011525800000000, -0.0020066500000000 ] - [ 0.0001570200000000, -0.0014612100000000, 0.0009420300000000 ] - [ -0.0013039000000000, 0.0007976200000000, -0.0007352700000000 ] - [ 0.0002219800000000, 0.0020558400000000, 0.0000548500000000 ] - [ -0.0005459100000000, -0.0006459100000000, -0.0004584900000000 ] - [ 0.0004028800000000, 0.0008033100000000, -0.0001450700000000 ] - [ -0.0005169400000000, 0.0003416400000000, 0.0004548200000000 ] - [ -0.0002998400000000, 0.0010083600000000, -0.0002583800000000 ] - [ -0.0003270700000000, -0.0012391300000000, 0.0002597200000000 ] - [ -0.0000436600000000, -0.0015745700000000, -0.0003546200000000 ] - [ -0.0015791400000000, 0.0001642700000000, 0.0028342900000000 ] - [ -0.0013160800000000, 0.0003651700000000, -0.0012704500000000 ] - [ -0.0020372500000000, 0.0052182300000000, 0.0011686300000000 ] - [ 0.0001157700000000, 0.0027451000000000, 0.0007617800000000 ] - [ 0.0002234900000000, -0.0017613700000000, -0.0003414200000000 ] - [ 0.0091404000000000, 0.0232417100000000, 0.0182153600000000 ] - [ 0.0206532700000000, 0.0135794500000000, -0.0162229400000000 ] - [ 0.0001143800000000, 0.0016972800000000, 0.0005235000000000 ] - [ -0.0002043300000000, 0.0019485400000000, -0.0001618200000000 ] - [ 0.0001026100000000, -0.0011330400000000, 0.0001127200000000 ] - [ 0.0005931300000000, 0.0005932600000000, -0.0008261800000000 ] - [ -0.0018445800000000, -0.0000481000000000, 0.0008525300000000 ] - [ -0.0007044400000000, 0.0253110500000000, -0.0114122400000000 ] - [ 0.0018812200000000, 0.0077593100000000, 0.0009379100000000 ] - [ -0.0004769700000000, 0.0008671500000000, -0.0009052100000000 ] - [ 0.0007898100000000, 0.0002758600000000, 0.0006315400000000 ] - [ 0.0003791500000000, -0.0033708200000000, -0.0009118300000000 ] - [ -0.0013119800000000, 0.0020769300000000, 0.0020850900000000 ] - [ -0.0009729300000000, -0.0018084600000000, -0.0003607400000000 ] - [ -0.0000587200000000, 0.0021330900000000, -0.0009498400000000 ] - [ 0.0000226800000000, -0.0019833200000000, -0.0019374200000000 ] - [ 0.0026714700000000, 0.0039787100000000, 0.0046534400000000 ] - [ 0.0014022700000000, -0.0016078900000000, 0.0013761200000000 ] - [ 0.0014535300000000, 0.0018300900000000, 0.0006063300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0048430500000000, 0.0071991300000000, 0.0014232100000000 ] - [ 0.0017330200000000, -0.0036184100000000, -0.0002025800000000 ] - [ -0.0000906800000000, 0.0026134300000000, 0.0002428900000000 ] - [ -0.0042545400000000, -0.0139555300000000, -0.0014889800000000 ] - [ 0.0015032300000000, 0.0060961000000000, -0.0041204400000000 ] - [ -0.0049440100000000, -0.0043627500000000, -0.0059751500000000 ] - [ 0.0004012100000000, 0.0022564700000000, 0.0001218400000000 ] - [ 0.0000756600000000, -0.0012420800000000, 0.0007698700000000 ] - [ -0.0001411800000000, -0.0006698200000000, 0.0000122400000000 ] - [ 0.0010766700000000, -0.0010548800000000, 0.0017589400000000 ] - [ 0.0004322100000000, 0.0031476600000000, 0.0006911100000000 ] - [ -0.0000992600000000, 0.0002955200000000, 0.0008658200000000 ] - [ 0.0038798000000000, 0.0020123300000000, -0.0026807200000000 ] - [ -0.0047463600000000, -0.0196227800000000, 0.0009404800000000 ] - [ -0.0033767100000000, 0.0104531400000000, -0.0077885500000000 ] - [ 0.0062486300000000, 0.0021858900000000, 0.0011719100000000 ] - [ -0.0668204500000000, -0.1921738900000000, 0.0193980200000000 ] - [ -0.0761786500000000, -0.1103551500000000, -0.0148837000000000 ] - [ -0.0000046300000000, 0.0019923800000000, -0.0002719200000000 ] - [ 0.0047359100000000, -0.0016658900000000, -0.0057525200000000 ] - [ 0.0029379600000000, 0.0060909000000000, 0.0100282200000000 ] - [ 0.0015553900000000, 0.0006327200000000, 0.0027148000000000 ] - [ 0.0002420200000000, 0.0011774700000000, 0.0000329500000000 ] - [ -0.0010822800000000, 0.0020194800000000, 0.0008504300000000 ] - [ -0.0001851700000000, -0.0018337400000000, 0.0006352700000000 ] - [ -0.0017136700000000, 0.0006457400000000, 0.0002791200000000 ] - [ -0.0007769200000000, -0.0010518900000000, -0.0010714500000000 ] - [ 0.0007081600000000, -0.0028009000000000, -0.0001043200000000 ] - [ -0.0008384300000000, 0.0021435800000000, 0.0002498500000000 ] - [ -0.0051109400000000, 0.0071704000000000, 0.0086989000000000 ] - [ -0.0006427200000000, 0.0004085400000000, -0.0006092400000000 ] - [ 0.0007189000000000, 0.0021563300000000, -0.0001291700000000 ] - [ 0.2083118800000000, 0.4197361000000000, 0.0033837900000000 ] - [ 0.0034357400000000, -0.0006717200000000, 0.0011423500000000 ] - [ 0.0004752500000000, -0.0015806500000000, 0.0001264000000000 ] - [ -0.0068006100000000, -0.0332345300000000, -0.0152915100000000 ] - [ -0.0182654600000000, -0.0039614400000000, 0.0097935600000000 ] - [ -0.0036062000000000, 0.0000161200000000, 0.0010985400000000 ] - [ -0.0063081400000000, 0.0032937400000000, -0.0038591400000000 ] - [ -0.0001156100000000, -0.0012290100000000, 0.0001526600000000 ] - [ -0.0015507000000000, -0.0011927600000000, -0.0023888300000000 ] - [ 0.0008957600000000, -0.0028261500000000, -0.0027867300000000 ] - [ -0.0005842000000000, -0.0008707100000000, 0.0022172600000000 ] - [ 0.0001286000000000, 0.0015442500000000, -0.0015529800000000 ] - [ 0.0013823200000000, -0.0008186300000000, 0.0009596500000000 ] - [ -0.0000833700000000, -0.0022024900000000, 0.0003187400000000 ] - [ 0.0006967000000000, 0.0007954800000000, 0.0000979800000000 ] - [ -0.0003387300000000, -0.0007741800000000, -0.0000622400000000 ] - [ 0.0008061800000000, -0.0004264000000000, 0.0001504100000000 ] - [ 0.0008801300000000, -0.0012862800000000, 0.0000521400000000 ] - [ -0.0005537200000000, 0.0011946600000000, -0.0004059500000000 ] - [ 0.0001793500000000, 0.0014775100000000, -0.0000794700000000 ] - [ 0.0015603100000000, -0.0001638500000000, -0.0028772500000000 ] - [ 0.0013575700000000, -0.0003948800000000, 0.0013067900000000 ] - [ 0.0019103800000000, -0.0053346500000000, -0.0007427800000000 ] - [ 0.0007641400000000, -0.0028126200000000, -0.0006235300000000 ] - [ -0.0008040000000000, 0.0014861500000000, 0.0005563100000000 ] - [ -0.0096519000000000, -0.0236121700000000, -0.0190774800000000 ] - [ -0.0205243200000000, -0.0135651700000000, 0.0163319800000000 ] - [ -0.0002627000000000, -0.0015678100000000, -0.0001545300000000 ] - [ 0.0002296800000000, -0.0018396600000000, 0.0002097600000000 ] - [ -0.0001311900000000, 0.0012468100000000, -0.0001632800000000 ] - [ -0.0006236000000000, -0.0007057100000000, 0.0008722600000000 ] - [ 0.0018769800000000, -0.0000507100000000, -0.0009081200000000 ] - [ 0.0011007100000000, -0.0259093100000000, 0.0113308600000000 ] - [ -0.0016379500000000, -0.0079363000000000, -0.0010248300000000 ] - [ 0.0007089000000000, -0.0011328700000000, 0.0005939800000000 ] - [ -0.0010371300000000, -0.0005651000000000, -0.0003309400000000 ] - [ -0.0006083300000000, 0.0031820300000000, 0.0010180000000000 ] - [ 0.0009350100000000, -0.0022772200000000, -0.0017963200000000 ] - [ 0.0005771700000000, 0.0019788200000000, 0.0000739100000000 ] - [ -0.0001607700000000, -0.0019524900000000, 0.0008459400000000 ] - [ -0.0002267300000000, 0.0022246500000000, 0.0016434200000000 ] - [ -0.0024714400000000, -0.0037296200000000, -0.0043730800000000 ] - [ -0.0011869800000000, 0.0018093100000000, -0.0012783900000000 ] - [ -0.0010780800000000, -0.0016500600000000, -0.0003064200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0016317700000000, 0.0005193600000000, 0.0046807500000000 ] - [ -0.0001629300000000, 0.0006688700000000, 0.0028285000000000 ] - [ 0.0007257600000000, -0.0021242900000000, 0.0010865200000000 ] - [ 0.0028306900000000, -0.0027314400000000, 0.0123320300000000 ] - [ 0.0009971400000000, 0.0015602800000000, -0.0022384200000000 ] - [ -0.0063331900000000, 0.0051223800000000, -0.0089299200000000 ] - [ -0.0003520100000000, -0.0005094100000000, -0.0015331500000000 ] - [ 0.0007829300000000, 0.0001011300000000, -0.0029436500000000 ] - [ -0.0005857600000000, 0.0008275300000000, -0.0054655900000000 ] - [ -0.0010221600000000, 0.0005780500000000, -0.0028158500000000 ] - [ -0.0007328500000000, -0.0003951300000000, -0.0008934600000000 ] - [ 0.0003603300000000, -0.0002276100000000, -0.0006697200000000 ] - [ 0.0051878900000000, 0.0024056400000000, -0.0014058800000000 ] - [ -0.0007083200000000, 0.0058911400000000, 0.0128779600000000 ] - [ -0.0032409100000000, 0.0065204400000000, 0.0030246000000000 ] - [ -0.0029855800000000, 0.0006981800000000, 0.0047374400000000 ] - [ -0.0039813800000000, -0.0125714500000000, 0.0321078600000000 ] - [ 0.0106023500000000, 0.0097019700000000, 0.0301904400000000 ] - [ -0.0000538600000000, 0.0012807200000000, 0.0003853600000000 ] - [ 0.0027774400000000, 0.0017752500000000, -0.0037260900000000 ] - [ -0.0007189000000000, -0.0014452500000000, -0.0038934100000000 ] - [ -0.0003902300000000, -0.0020573700000000, -0.0055007800000000 ] - [ 0.0003154700000000, 0.0000340400000000, -0.0011604600000000 ] - [ -0.0007882700000000, -0.0006699200000000, -0.0028240900000000 ] - [ 0.0022602300000000, -0.0020199000000000, -0.0035873700000000 ] - [ 0.0016016300000000, -0.0006701100000000, -0.0036228000000000 ] - [ -0.0042160900000000, 0.0014508500000000, -0.0022962000000000 ] - [ -0.0003840000000000, 0.0003449200000000, 0.0003251900000000 ] - [ 0.0010723700000000, 0.0004543000000000, -0.0008931500000000 ] - [ 0.0010480000000000, -0.0040673500000000, -0.0041310200000000 ] - [ 0.0001993000000000, -0.0008363900000000, 0.0040793900000000 ] - [ 0.0009411600000000, -0.0002759300000000, 0.0009572600000000 ] - [ 0.0042650400000000, -0.0051942500000000, -0.0835860200000000 ] - [ -0.0039015600000000, 0.0026224600000000, -0.0058152900000000 ] - [ -0.0003392000000000, -0.0001675200000000, -0.0008303800000000 ] - [ 0.0023839300000000, 0.0123156600000000, -0.0045345100000000 ] - [ -0.0093672400000000, -0.0082347500000000, -0.0038750400000000 ] - [ -0.0021298500000000, -0.0016282100000000, -0.0007706100000000 ] - [ 0.0143703200000000, 0.0064141800000000, 0.0019884500000000 ] - [ 0.0000059700000000, -0.0001352000000000, 0.0005287700000000 ] - [ -0.0000254000000000, 0.0009934600000000, 0.0022444900000000 ] - [ -0.0005277100000000, 0.0001613800000000, 0.0015896900000000 ] - [ -0.0002338900000000, -0.0005733300000000, 0.0018770600000000 ] - [ 0.0002937700000000, -0.0000380000000000, 0.0028602300000000 ] - [ 0.0001706900000000, -0.0003908500000000, 0.0025622200000000 ] - [ -0.0003340900000000, 0.0000648600000000, 0.0016210600000000 ] - [ -0.0003057800000000, 0.0003425300000000, 0.0028965100000000 ] - [ -0.0002008800000000, 0.0002099900000000, 0.0009501700000000 ] - [ 0.0009914100000000, -0.0008810500000000, 0.0025256600000000 ] - [ -0.0002763300000000, -0.0001397600000000, 0.0013257900000000 ] - [ -0.0009306300000000, -0.0000439500000000, 0.0008449600000000 ] - [ 0.0010338100000000, -0.0001908500000000, 0.0009262000000000 ] - [ 0.0008495300000000, 0.0034915700000000, 0.0035554400000000 ] - [ 0.0019173300000000, -0.0004060300000000, -0.0007668800000000 ] - [ -0.0015912500000000, 0.0011918700000000, 0.0001333300000000 ] - [ -0.0005233300000000, -0.0014147500000000, -0.0007833000000000 ] - [ -0.0014124300000000, 0.0000999700000000, -0.0019904900000000 ] - [ 0.0077268600000000, 0.0186959400000000, 0.0028916400000000 ] - [ -0.0150717100000000, -0.0192264500000000, 0.0022879000000000 ] - [ -0.0014694500000000, 0.0004091900000000, -0.0018765900000000 ] - [ 0.0001359800000000, 0.0003590100000000, -0.0007391600000000 ] - [ -0.0001374200000000, 0.0002408800000000, 0.0029926300000000 ] - [ -0.0003635300000000, -0.0002294100000000, 0.0012254900000000 ] - [ -0.0021264100000000, 0.0012789900000000, -0.0009925400000000 ] - [ 0.0007648400000000, -0.0160873800000000, -0.0018593300000000 ] - [ 0.0012231000000000, 0.0009011700000000, 0.0005222700000000 ] - [ 0.0006047900000000, -0.0011178100000000, -0.0004337300000000 ] - [ 0.0020218000000000, 0.0014882200000000, 0.0017475200000000 ] - [ -0.0018627600000000, -0.0006606800000000, 0.0012614700000000 ] - [ -0.0013323200000000, 0.0028666100000000, 0.0032716800000000 ] - [ -0.0041666700000000, -0.0026789800000000, 0.0047031000000000 ] - [ 0.0000216900000000, -0.0004786100000000, 0.0012216100000000 ] - [ 0.0036409500000000, -0.0056543200000000, 0.0051277300000000 ] - [ 0.0025641900000000, 0.0018192000000000, 0.0021065400000000 ] - [ 0.0003904800000000, 0.0000639900000000, 0.0000892800000000 ] - [ -0.0001611400000000, 0.0002075100000000, -0.0001072900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014561100000000, -0.0005924000000000, -0.0051108400000000 ] - [ -0.0002527200000000, -0.0010145900000000, -0.0027316800000000 ] - [ -0.0003790700000000, 0.0021181700000000, -0.0007303700000000 ] - [ -0.0025724400000000, 0.0028789500000000, -0.0117256800000000 ] - [ -0.0015992100000000, -0.0016330500000000, 0.0019535000000000 ] - [ 0.0059417200000000, -0.0050869200000000, 0.0085744000000000 ] - [ 0.0007752200000000, 0.0001672300000000, 0.0014385300000000 ] - [ -0.0005877100000000, -0.0001638500000000, 0.0033670400000000 ] - [ 0.0007710900000000, -0.0007983700000000, 0.0050751600000000 ] - [ 0.0014627100000000, -0.0002172100000000, 0.0029199500000000 ] - [ 0.0003913200000000, 0.0003983700000000, 0.0012469300000000 ] - [ -0.0009652600000000, 0.0002968800000000, 0.0009704100000000 ] - [ -0.0045817400000000, -0.0023460800000000, 0.0010807700000000 ] - [ 0.0014794700000000, -0.0061726000000000, -0.0148298800000000 ] - [ 0.0028034600000000, -0.0061710600000000, -0.0031691000000000 ] - [ 0.0027840400000000, -0.0006471200000000, -0.0043471500000000 ] - [ 0.0043782100000000, 0.0136536500000000, -0.0317949200000000 ] - [ -0.0105338400000000, -0.0102685600000000, -0.0306750500000000 ] - [ -0.0000392300000000, -0.0010159800000000, -0.0003193900000000 ] - [ -0.0028810500000000, -0.0015089200000000, 0.0040471000000000 ] - [ 0.0007989100000000, 0.0017229400000000, 0.0036608100000000 ] - [ 0.0004830500000000, 0.0023376800000000, 0.0054750500000000 ] - [ -0.0006521000000000, -0.0003915500000000, 0.0013940400000000 ] - [ 0.0005488500000000, 0.0011807500000000, 0.0022248700000000 ] - [ -0.0025260400000000, 0.0015089300000000, 0.0042237100000000 ] - [ -0.0019462400000000, 0.0010457800000000, 0.0034144900000000 ] - [ 0.0043447900000000, -0.0017394100000000, 0.0023634700000000 ] - [ 0.0004600900000000, -0.0006053500000000, -0.0000625900000000 ] - [ -0.0011489200000000, -0.0007147500000000, 0.0006121100000000 ] - [ -0.0011124600000000, 0.0037843300000000, 0.0040179300000000 ] - [ 0.0001365000000000, 0.0011929200000000, -0.0038611000000000 ] - [ -0.0007055200000000, -0.0002414900000000, -0.0015687800000000 ] - [ -0.0044065500000000, 0.0047426200000000, 0.0853135900000000 ] - [ 0.0038242200000000, -0.0026509000000000, 0.0055798800000000 ] - [ 0.0000521700000000, 0.0002446500000000, 0.0014291600000000 ] - [ -0.0029807100000000, -0.0120588600000000, 0.0042483200000000 ] - [ 0.0102739400000000, 0.0083027700000000, 0.0036706100000000 ] - [ 0.0020150800000000, 0.0017372500000000, 0.0003299900000000 ] - [ -0.0142770800000000, -0.0063921000000000, -0.0020915600000000 ] - [ -0.0000402900000000, 0.0001588900000000, -0.0004991700000000 ] - [ 0.0001576700000000, -0.0008970200000000, -0.0018296700000000 ] - [ -0.0003444100000000, -0.0001073800000000, -0.0014633800000000 ] - [ 0.0008152200000000, 0.0008548800000000, -0.0016837400000000 ] - [ -0.0000027700000000, 0.0001202900000000, -0.0034806200000000 ] - [ -0.0001065000000000, 0.0003544000000000, -0.0023678500000000 ] - [ 0.0004846200000000, -0.0001989800000000, -0.0012588700000000 ] - [ 0.0004636900000000, -0.0002138700000000, -0.0032768600000000 ] - [ 0.0002678100000000, -0.0001857100000000, -0.0011633600000000 ] - [ -0.0007130900000000, 0.0008182400000000, -0.0019369600000000 ] - [ 0.0008578600000000, -0.0001449100000000, -0.0015366300000000 ] - [ 0.0000611700000000, -0.0000095600000000, -0.0009891100000000 ] - [ -0.0009110500000000, 0.0000897100000000, -0.0013607800000000 ] - [ -0.0009113200000000, -0.0035634400000000, -0.0035903600000000 ] - [ -0.0018901800000000, 0.0003905100000000, 0.0008103300000000 ] - [ 0.0014584200000000, -0.0012943900000000, 0.0003133100000000 ] - [ 0.0014021900000000, 0.0013636900000000, 0.0009301000000000 ] - [ 0.0008304100000000, -0.0003761400000000, 0.0022062800000000 ] - [ -0.0080570200000000, -0.0188437500000000, -0.0034439700000000 ] - [ 0.0150317100000000, 0.0192945300000000, -0.0020215300000000 ] - [ 0.0013187000000000, -0.0002687700000000, 0.0022452300000000 ] - [ -0.0001061000000000, -0.0002496200000000, 0.0007878500000000 ] - [ 0.0000992700000000, -0.0001279700000000, -0.0030199100000000 ] - [ 0.0003332800000000, 0.0001188900000000, -0.0011755000000000 ] - [ 0.0021568900000000, -0.0013909900000000, 0.0009641700000000 ] - [ -0.0003667000000000, 0.0158809000000000, 0.0014958100000000 ] - [ -0.0010064500000000, -0.0011016200000000, -0.0006313800000000 ] - [ -0.0003800900000000, 0.0008452200000000, 0.0001107300000000 ] - [ -0.0022539200000000, -0.0017606500000000, -0.0014391000000000 ] - [ 0.0016452300000000, 0.0004570000000000, -0.0011694300000000 ] - [ 0.0009474900000000, -0.0030437700000000, -0.0029679500000000 ] - [ 0.0038340800000000, 0.0029189600000000, -0.0050329100000000 ] - [ -0.0002408300000000, 0.0006751700000000, -0.0013139600000000 ] - [ -0.0038951500000000, 0.0059966500000000, -0.0054824400000000 ] - [ -0.0023508600000000, -0.0015446100000000, -0.0017782300000000 ] - [ -0.0001659500000000, 0.0001248600000000, 0.0000224300000000 ] - [ 0.0005439000000000, -0.0000223600000000, 0.0004136500000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035264000000000, -0.0000264300000000, 0.0009943400000000 ] - [ 0.0161803700000000, 0.0028418200000000, 0.0033564900000000 ] - [ 0.0157699000000000, -0.0032666900000000, 0.0031941600000000 ] - [ 0.0547689700000000, -0.0166324200000000, 0.0353173000000000 ] - [ -0.0006330500000000, -0.0002463100000000, -0.0012259800000000 ] - [ -0.0039894100000000, 0.0001183000000000, 0.0005226000000000 ] - [ -0.0020585300000000, -0.0002285300000000, 0.0003978100000000 ] - [ 0.0042418900000000, 0.0000768400000000, 0.0008435500000000 ] - [ -0.0024158500000000, -0.0012192900000000, -0.0012971100000000 ] - [ 0.0021940100000000, 0.0009019000000000, -0.0007216700000000 ] - [ 0.0029198900000000, -0.0018534900000000, -0.0009033000000000 ] - [ -0.0005419000000000, -0.0003308800000000, -0.0008217200000000 ] - [ -0.0067020600000000, -0.0008963700000000, -0.0022429100000000 ] - [ -0.0024852500000000, 0.0005006200000000, 0.0015523200000000 ] - [ -0.0064897800000000, -0.0032643300000000, 0.0053003300000000 ] - [ 0.0047460900000000, 0.0003960600000000, 0.0019438500000000 ] - [ -0.0011174700000000, 0.0047429900000000, 0.0015338400000000 ] - [ -0.0083769400000000, 0.0004697000000000, -0.0004316000000000 ] - [ -0.0019065900000000, 0.0003903800000000, 0.0005558400000000 ] - [ 0.0069153500000000, 0.0021263000000000, -0.0008784500000000 ] - [ -0.0031155400000000, -0.0027910700000000, -0.0039982700000000 ] - [ -0.0057227800000000, -0.0002414200000000, 0.0025092700000000 ] - [ 0.0031282600000000, 0.0000036300000000, 0.0016251900000000 ] - [ -0.0001898100000000, -0.0024426800000000, -0.0016754200000000 ] - [ -0.0023622600000000, -0.0003136200000000, 0.0007451000000000 ] - [ -0.0014257900000000, 0.0004864800000000, -0.0003163800000000 ] - [ 0.0001369200000000, 0.0037698500000000, 0.0021813500000000 ] - [ 0.0052084100000000, -0.0048884600000000, -0.0052670900000000 ] - [ -0.0022737500000000, -0.0003314200000000, -0.0014112900000000 ] - [ -0.0001230800000000, 0.0008089300000000, 0.0007263600000000 ] - [ 0.0448163500000000, -0.0067904000000000, 0.0356908700000000 ] - [ -0.0031785900000000, 0.0070409400000000, 0.0001830800000000 ] - [ 0.0070236400000000, -0.0035549700000000, -0.0040692100000000 ] - [ -0.1432675800000000, 0.0425915500000000, -0.0963476100000000 ] - [ 0.0018777000000000, -0.0023216100000000, -0.0001167300000000 ] - [ 0.0084680400000000, 0.0033217000000000, -0.0005063400000000 ] - [ -0.0033279000000000, -0.0084779300000000, -0.0014918400000000 ] - [ -0.0051887700000000, 0.0040491100000000, -0.0013492100000000 ] - [ 0.0092201300000000, -0.0017988900000000, -0.0007946100000000 ] - [ 0.0006341000000000, -0.0034899400000000, -0.0037946700000000 ] - [ 0.0034698000000000, -0.0007207100000000, 0.0004456300000000 ] - [ 0.0006479200000000, 0.0016186900000000, 0.0010344700000000 ] - [ -0.0017907000000000, -0.0004066300000000, 0.0004626600000000 ] - [ 0.0013940700000000, 0.0010034000000000, -0.0016199400000000 ] - [ 0.0015596500000000, -0.0000764500000000, 0.0003872300000000 ] - [ -0.0011367600000000, 0.0012710500000000, 0.0003251500000000 ] - [ 0.0015687400000000, 0.0004382100000000, 0.0000539900000000 ] - [ -0.0017889200000000, 0.0005653700000000, -0.0003455300000000 ] - [ 0.0005426400000000, 0.0003695300000000, -0.0005505600000000 ] - [ 0.0011288700000000, -0.0002607600000000, 0.0003545900000000 ] - [ 0.0001464400000000, 0.0017215100000000, 0.0029706300000000 ] - [ -0.0026730400000000, -0.0009460000000000, 0.0007597000000000 ] - [ 0.0003097100000000, -0.0007079200000000, -0.0001719100000000 ] - [ -0.0056561100000000, 0.0028000900000000, -0.0116829100000000 ] - [ 0.0015614900000000, 0.0000836700000000, 0.0001990200000000 ] - [ 0.0045434300000000, -0.0017844800000000, 0.0011834100000000 ] - [ 0.0013525900000000, 0.0057174600000000, 0.0217212800000000 ] - [ -0.0003206700000000, -0.0014533000000000, -0.0018341200000000 ] - [ 0.0048179700000000, 0.0006558300000000, -0.0017349900000000 ] - [ 0.0088553900000000, -0.0204694800000000, 0.0151899000000000 ] - [ -0.0011519700000000, 0.0024707500000000, 0.0002454400000000 ] - [ 0.0033346500000000, -0.0024619300000000, 0.0063598600000000 ] - [ -0.0002652900000000, -0.0001377800000000, 0.0000874700000000 ] - [ 0.0016655800000000, 0.0006308300000000, 0.0009919200000000 ] - [ 0.0018825300000000, -0.0018040200000000, 0.0001570400000000 ] - [ 0.0016119000000000, 0.0014877500000000, 0.0000721200000000 ] - [ 0.0018154200000000, -0.0006805500000000, -0.0008235500000000 ] - [ 0.0077261900000000, -0.0004916200000000, -0.0089487400000000 ] - [ -0.0078467800000000, -0.0006141800000000, -0.0012808300000000 ] - [ -0.0054929100000000, 0.0038856000000000, 0.0048425800000000 ] - [ 0.0016899300000000, 0.0003762500000000, -0.0001377200000000 ] - [ 0.0017066500000000, 0.0006656600000000, 0.0005463400000000 ] - [ 0.0002128100000000, -0.0001522800000000, -0.0005919200000000 ] - [ -0.0004357600000000, 0.0000733100000000, -0.0001100600000000 ] - [ -0.0015101500000000, 0.0018701000000000, 0.0004714500000000 ] - [ -0.0013062300000000, -0.0037669100000000, 0.0014586600000000 ]- atom: 34 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0033201200000000, -0.0000259200000000, -0.0013988300000000 ] - [ -0.0174510900000000, -0.0039783900000000, -0.0030836900000000 ] - [ -0.0155081800000000, 0.0035915400000000, -0.0026152900000000 ] - [ -0.0524196200000000, 0.0155204200000000, -0.0332957100000000 ] - [ 0.0000506700000000, 0.0001929600000000, 0.0009274100000000 ] - [ 0.0036325000000000, -0.0000994900000000, -0.0008860900000000 ] - [ 0.0024657200000000, -0.0001209000000000, -0.0005014900000000 ] - [ -0.0040495200000000, -0.0001493300000000, -0.0004523500000000 ] - [ 0.0026126300000000, 0.0012602100000000, 0.0008606500000000 ] - [ -0.0017543000000000, -0.0005447600000000, 0.0008127900000000 ] - [ -0.0032788700000000, 0.0018982900000000, 0.0012393300000000 ] - [ -0.0000672600000000, 0.0003975300000000, 0.0011279300000000 ] - [ 0.0072632700000000, 0.0009455300000000, 0.0019260100000000 ] - [ 0.0028255500000000, -0.0005006700000000, -0.0018865600000000 ] - [ 0.0060868100000000, 0.0035741400000000, -0.0053312800000000 ] - [ -0.0049336700000000, -0.0003229000000000, -0.0015137700000000 ] - [ 0.0013623800000000, -0.0041778300000000, -0.0009177900000000 ] - [ 0.0086715900000000, -0.0008290600000000, 0.0002367900000000 ] - [ 0.0018251300000000, -0.0000770900000000, -0.0004940500000000 ] - [ -0.0069890700000000, -0.0018420500000000, 0.0011418800000000 ] - [ 0.0031842000000000, 0.0030179600000000, 0.0036933800000000 ] - [ 0.0058012100000000, 0.0005059200000000, -0.0025793500000000 ] - [ -0.0034480600000000, -0.0003494500000000, -0.0013954700000000 ] - [ -0.0000278600000000, 0.0029680100000000, 0.0010469500000000 ] - [ 0.0021141900000000, -0.0002021200000000, -0.0001507500000000 ] - [ 0.0010862000000000, -0.0001245400000000, 0.0000841300000000 ] - [ -0.0000036500000000, -0.0041148500000000, -0.0021867600000000 ] - [ -0.0051212900000000, 0.0045882400000000, 0.0054846600000000 ] - [ 0.0021901200000000, 0.0000703400000000, 0.0011257900000000 ] - [ 0.0000408100000000, -0.0010685600000000, -0.0007873900000000 ] - [ -0.0441843300000000, 0.0072066200000000, -0.0357450000000000 ] - [ 0.0033960000000000, -0.0074885500000000, -0.0008122600000000 ] - [ -0.0071226900000000, 0.0033787600000000, 0.0036566400000000 ] - [ 0.1419791000000000, -0.0411629400000000, 0.0943264000000000 ] - [ -0.0021472400000000, 0.0023602700000000, 0.0007164500000000 ] - [ -0.0089842800000000, -0.0029975200000000, 0.0002805200000000 ] - [ 0.0041713900000000, 0.0084888100000000, 0.0013131700000000 ] - [ 0.0050771600000000, -0.0040034700000000, 0.0009173300000000 ] - [ -0.0091887300000000, 0.0018258900000000, 0.0007699700000000 ] - [ -0.0006760500000000, 0.0034838200000000, 0.0038160200000000 ] - [ -0.0033304700000000, 0.0008317500000000, 0.0000025400000000 ] - [ -0.0015372600000000, -0.0015547800000000, -0.0008741200000000 ] - [ 0.0023642900000000, 0.0006692000000000, -0.0002424300000000 ] - [ -0.0011017100000000, -0.0009291900000000, 0.0010345700000000 ] - [ -0.0014925200000000, 0.0000410500000000, -0.0001761900000000 ] - [ 0.0012778400000000, -0.0014148100000000, 0.0000481300000000 ] - [ -0.0014128000000000, -0.0003037800000000, -0.0004148700000000 ] - [ 0.0018590000000000, -0.0005515600000000, 0.0001385000000000 ] - [ -0.0002793100000000, -0.0004452600000000, 0.0011930700000000 ] - [ -0.0005476900000000, -0.0000204300000000, -0.0005578500000000 ] - [ -0.0010166400000000, -0.0017705300000000, -0.0030989100000000 ] - [ 0.0028073000000000, 0.0008645000000000, -0.0011709200000000 ] - [ -0.0003482700000000, 0.0006770400000000, 0.0001409500000000 ] - [ 0.0056301600000000, -0.0028391900000000, 0.0118553400000000 ] - [ -0.0016917900000000, -0.0001886800000000, 0.0002382900000000 ] - [ -0.0036459500000000, 0.0017189300000000, -0.0010275800000000 ] - [ -0.0018321200000000, -0.0060128300000000, -0.0215861600000000 ] - [ 0.0000276200000000, 0.0013622300000000, 0.0012269500000000 ] - [ -0.0048657600000000, -0.0006129600000000, 0.0019186600000000 ] - [ -0.0089476300000000, 0.0207075600000000, -0.0149132600000000 ] - [ 0.0011635100000000, -0.0023883400000000, -0.0001986900000000 ] - [ -0.0033331900000000, 0.0025543700000000, -0.0063559600000000 ] - [ 0.0002390300000000, 0.0000294600000000, -0.0000352900000000 ] - [ -0.0016363300000000, -0.0007457200000000, -0.0010462300000000 ] - [ -0.0015006800000000, 0.0016025900000000, -0.0004578600000000 ] - [ -0.0013869500000000, -0.0016680700000000, -0.0001734200000000 ] - [ -0.0015865800000000, 0.0003952400000000, 0.0005037900000000 ] - [ -0.0079625800000000, 0.0002690900000000, 0.0093421200000000 ] - [ 0.0076008200000000, 0.0004127100000000, 0.0014037600000000 ] - [ 0.0050632900000000, -0.0040423200000000, -0.0045692200000000 ] - [ -0.0020642600000000, -0.0001833100000000, -0.0001562700000000 ] - [ -0.0019205700000000, -0.0004698600000000, -0.0006441000000000 ] - [ -0.0004609400000000, 0.0004417600000000, 0.0002800800000000 ] - [ 0.0006482900000000, 0.0001851500000000, 0.0004223000000000 ] - [ 0.0017298300000000, -0.0016654300000000, -0.0003651200000000 ] - [ 0.0016900000000000, 0.0039495800000000, -0.0011549400000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020977500000000, -0.0020940300000000, -0.0009917700000000 ] - [ 0.0038402000000000, 0.0205763200000000, 0.0014358900000000 ] - [ -0.0050359200000000, 0.0161599600000000, -0.0029202600000000 ] - [ -0.0184571700000000, 0.0180546200000000, -0.0143710700000000 ] - [ -0.0010812500000000, -0.0025040500000000, -0.0008153600000000 ] - [ 0.0002485000000000, -0.0024470000000000, 0.0009675400000000 ] - [ 0.0021605200000000, -0.0001240400000000, -0.0007375200000000 ] - [ -0.0007532900000000, 0.0037415100000000, 0.0017219700000000 ] - [ -0.0002857400000000, 0.0013303900000000, 0.0006278300000000 ] - [ -0.0000319100000000, -0.0012408100000000, 0.0005968100000000 ] - [ -0.0008822900000000, -0.0017355300000000, 0.0023177300000000 ] - [ 0.0002510700000000, -0.0022765600000000, 0.0002721400000000 ] - [ 0.0023398800000000, 0.0062662900000000, 0.0015065900000000 ] - [ 0.0004037700000000, 0.0006292600000000, -0.0017922700000000 ] - [ -0.0038087600000000, 0.0017889000000000, 0.0002256500000000 ] - [ -0.0008178200000000, -0.0062516100000000, -0.0015601500000000 ] - [ 0.0040122300000000, -0.0023757100000000, -0.0023005800000000 ] - [ 0.0002368400000000, 0.0023960500000000, -0.0029202900000000 ] - [ -0.0011162600000000, -0.0065035600000000, 0.0009435400000000 ] - [ -0.0013773800000000, -0.0055316200000000, 0.0027971900000000 ] - [ -0.0001383300000000, 0.0018843200000000, 0.0007895500000000 ] - [ 0.0032627200000000, 0.0030642300000000, 0.0019202000000000 ] - [ -0.0038740300000000, -0.0023605800000000, -0.0017504100000000 ] - [ -0.0015732400000000, -0.0004436500000000, -0.0006814000000000 ] - [ -0.0014231000000000, -0.0003756300000000, 0.0004882200000000 ] - [ 0.0001394300000000, -0.0007648800000000, -0.0001113000000000 ] - [ -0.0009015000000000, 0.0040887900000000, 0.0017756200000000 ] - [ 0.0028124300000000, -0.0038618100000000, -0.0038691500000000 ] - [ 0.0013745000000000, -0.0001254500000000, 0.0017392100000000 ] - [ -0.0001011100000000, -0.0021483700000000, -0.0002949100000000 ] - [ -0.0096033300000000, 0.0458729300000000, -0.0363589000000000 ] - [ 0.0028742100000000, -0.0098851000000000, 0.0005793700000000 ] - [ -0.0029662800000000, 0.0005891400000000, 0.0024508400000000 ] - [ 0.0424173600000000, -0.1143855200000000, 0.0652136900000000 ] - [ -0.0031192500000000, 0.0058586600000000, -0.0002182000000000 ] - [ -0.0003728700000000, -0.0037643800000000, 0.0018265100000000 ] - [ -0.0028970400000000, 0.0080535600000000, -0.0008997400000000 ] - [ 0.0008551900000000, 0.0064371400000000, -0.0010389900000000 ] - [ 0.0046551600000000, -0.0033406400000000, -0.0024267600000000 ] - [ -0.0006463900000000, 0.0084519400000000, 0.0050250000000000 ] - [ -0.0000633000000000, -0.0015479500000000, -0.0004897600000000 ] - [ 0.0004794100000000, -0.0004689400000000, -0.0002209200000000 ] - [ 0.0011868300000000, 0.0033808700000000, -0.0017505800000000 ] - [ 0.0000082900000000, -0.0006933300000000, -0.0005949200000000 ] - [ 0.0000916400000000, 0.0011202300000000, 0.0000741500000000 ] - [ 0.0008885600000000, 0.0007330500000000, 0.0005625800000000 ] - [ 0.0001865400000000, 0.0008601400000000, -0.0003797900000000 ] - [ 0.0005956900000000, 0.0015258300000000, 0.0005444700000000 ] - [ 0.0013660500000000, -0.0004247200000000, -0.0009315600000000 ] - [ 0.0000628400000000, 0.0006194100000000, -0.0007624600000000 ] - [ 0.0000211600000000, 0.0015798600000000, 0.0017009000000000 ] - [ -0.0009781700000000, -0.0011870700000000, -0.0001489700000000 ] - [ -0.0000490800000000, 0.0007516300000000, 0.0000634900000000 ] - [ 0.0024231500000000, -0.0045633500000000, -0.0092023300000000 ] - [ -0.0009858500000000, 0.0008249700000000, -0.0003288800000000 ] - [ -0.0044416100000000, 0.0020232900000000, -0.0018741000000000 ] - [ 0.0078823400000000, -0.0044276700000000, 0.0163021300000000 ] - [ -0.0004416900000000, 0.0019075500000000, 0.0011567800000000 ] - [ -0.0006705300000000, -0.0019401100000000, 0.0017958300000000 ] - [ -0.0204431100000000, 0.0136184100000000, -0.0191613600000000 ] - [ 0.0021847400000000, 0.0052752400000000, -0.0003261500000000 ] - [ -0.0008758200000000, 0.0008368200000000, -0.0020913300000000 ] - [ -0.0000156700000000, -0.0006902600000000, -0.0002990600000000 ] - [ 0.0006873700000000, 0.0012281200000000, 0.0007980600000000 ] - [ -0.0018812200000000, 0.0020022500000000, -0.0000117400000000 ] - [ -0.0001430200000000, -0.0006929000000000, 0.0001427200000000 ] - [ -0.0010410200000000, 0.0020448400000000, 0.0001052200000000 ] - [ -0.0041541500000000, -0.0087113200000000, 0.0018237700000000 ] - [ 0.0011841500000000, 0.0045218900000000, -0.0085254900000000 ] - [ 0.0023604700000000, -0.0043392400000000, 0.0045825700000000 ] - [ -0.0001832400000000, -0.0008401600000000, -0.0006084300000000 ] - [ -0.0004213900000000, -0.0005169200000000, -0.0005439000000000 ] - [ 0.0009905500000000, -0.0013836100000000, -0.0002903700000000 ] - [ 0.0004359700000000, 0.0014602900000000, 0.0003089900000000 ] - [ -0.0000511900000000, 0.0014615800000000, 0.0006062000000000 ] - [ 0.0010868700000000, 0.0039478100000000, -0.0011878100000000 ]- atom: 34 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022793900000000, 0.0020368200000000, 0.0005827700000000 ] - [ -0.0049782600000000, -0.0214899600000000, -0.0011896600000000 ] - [ 0.0048023800000000, -0.0151751300000000, 0.0038610800000000 ] - [ 0.0194028100000000, -0.0180543400000000, 0.0149052500000000 ] - [ 0.0004753200000000, 0.0024478000000000, 0.0004956900000000 ] - [ -0.0005837600000000, 0.0024363500000000, -0.0013360100000000 ] - [ -0.0017212600000000, -0.0002231000000000, 0.0006223900000000 ] - [ 0.0009378300000000, -0.0038079200000000, -0.0013210700000000 ] - [ 0.0004883800000000, -0.0012673000000000, -0.0010452400000000 ] - [ 0.0004544800000000, 0.0015801400000000, -0.0004983200000000 ] - [ 0.0005242600000000, 0.0017725600000000, -0.0019718300000000 ] - [ -0.0008528700000000, 0.0023316700000000, 0.0000342500000000 ] - [ -0.0017577600000000, -0.0061792800000000, -0.0018166700000000 ] - [ -0.0000550300000000, -0.0006343700000000, 0.0014393300000000 ] - [ 0.0034155100000000, -0.0014217100000000, -0.0003278800000000 ] - [ 0.0006291800000000, 0.0063125400000000, 0.0019976200000000 ] - [ -0.0037901200000000, 0.0028761000000000, 0.0029223300000000 ] - [ 0.0001153100000000, -0.0027623500000000, 0.0027074800000000 ] - [ 0.0010378500000000, 0.0067602700000000, -0.0008698000000000 ] - [ 0.0012964100000000, 0.0057912800000000, -0.0025325900000000 ] - [ 0.0002215400000000, -0.0016096700000000, -0.0010563700000000 ] - [ -0.0031807900000000, -0.0028031300000000, -0.0019977000000000 ] - [ 0.0035156100000000, 0.0020060300000000, 0.0019515500000000 ] - [ 0.0013419400000000, 0.0009839700000000, 0.0000647700000000 ] - [ 0.0011757700000000, -0.0001422900000000, 0.0001119600000000 ] - [ -0.0004739200000000, 0.0011167700000000, -0.0001199900000000 ] - [ 0.0010146000000000, -0.0044023700000000, -0.0017588100000000 ] - [ -0.0027149200000000, 0.0035609800000000, 0.0041026700000000 ] - [ -0.0014465600000000, -0.0001308100000000, -0.0020120200000000 ] - [ 0.0000141800000000, 0.0018757200000000, 0.0002375500000000 ] - [ 0.0098966000000000, -0.0459059400000000, 0.0363127500000000 ] - [ -0.0026554700000000, 0.0093910300000000, -0.0011624100000000 ] - [ 0.0028083300000000, -0.0007156100000000, -0.0028224800000000 ] - [ -0.0413373000000000, 0.1142299100000000, -0.0660947900000000 ] - [ 0.0028115900000000, -0.0057674100000000, 0.0007881000000000 ] - [ -0.0002341900000000, 0.0040373700000000, -0.0020422500000000 ] - [ 0.0038215600000000, -0.0080276200000000, 0.0007894200000000 ] - [ -0.0009876700000000, -0.0063276900000000, 0.0005983500000000 ] - [ -0.0046746800000000, 0.0033897800000000, 0.0024048600000000 ] - [ 0.0006037800000000, -0.0083580300000000, -0.0049423900000000 ] - [ 0.0001927900000000, 0.0016478300000000, 0.0009284200000000 ] - [ -0.0013616200000000, 0.0005087900000000, 0.0003688300000000 ] - [ -0.0005993800000000, -0.0031023100000000, 0.0019709500000000 ] - [ 0.0002809900000000, 0.0007696500000000, 0.0000067800000000 ] - [ -0.0000247400000000, -0.0011440000000000, 0.0001384700000000 ] - [ -0.0007348600000000, -0.0008830700000000, -0.0001826200000000 ] - [ -0.0000351700000000, -0.0007170100000000, 0.0000158700000000 ] - [ -0.0005201100000000, -0.0015028300000000, -0.0007383100000000 ] - [ -0.0010885000000000, 0.0003436400000000, 0.0015523800000000 ] - [ 0.0005158400000000, -0.0008972700000000, 0.0005547900000000 ] - [ -0.0008883900000000, -0.0016207500000000, -0.0018211200000000 ] - [ 0.0011100700000000, 0.0010980200000000, -0.0002703600000000 ] - [ 0.0000129000000000, -0.0007718000000000, -0.0000975200000000 ] - [ -0.0023998400000000, 0.0044888000000000, 0.0092991200000000 ] - [ 0.0008492000000000, -0.0009330100000000, 0.0007601800000000 ] - [ 0.0053098900000000, -0.0020756300000000, 0.0020127500000000 ] - [ -0.0084251000000000, 0.0042406700000000, -0.0160443100000000 ] - [ 0.0001573900000000, -0.0019779400000000, -0.0017603000000000 ] - [ 0.0005969700000000, 0.0019714400000000, -0.0015883300000000 ] - [ 0.0201030700000000, -0.0135263100000000, 0.0193599100000000 ] - [ -0.0021313400000000, -0.0051252100000000, 0.0003683100000000 ] - [ 0.0008333000000000, -0.0007189800000000, 0.0020305500000000 ] - [ -0.0000114600000000, 0.0005781400000000, 0.0003496900000000 ] - [ -0.0006597700000000, -0.0013370100000000, -0.0008522800000000 ] - [ 0.0022721000000000, -0.0021817300000000, -0.0002913300000000 ] - [ 0.0003612800000000, 0.0004914300000000, -0.0002444100000000 ] - [ 0.0012519000000000, -0.0023112700000000, -0.0004189200000000 ] - [ 0.0039549200000000, 0.0084076800000000, -0.0015259600000000 ] - [ -0.0014010700000000, -0.0047346300000000, 0.0087053500000000 ] - [ -0.0027224600000000, 0.0041117200000000, -0.0043036200000000 ] - [ -0.0001995800000000, 0.0010235800000000, 0.0003062600000000 ] - [ 0.0001966100000000, 0.0007042100000000, 0.0004397200000000 ] - [ -0.0012233000000000, 0.0016619700000000, -0.0000218100000000 ] - [ -0.0002192100000000, -0.0011936300000000, 0.0000018300000000 ] - [ 0.0002668600000000, -0.0012512200000000, -0.0005059800000000 ] - [ -0.0007014400000000, -0.0037729900000000, 0.0014851300000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003745600000000, 0.0004073100000000, 0.0016565600000000 ] - [ -0.0007691600000000, -0.0013942300000000, 0.0168926200000000 ] - [ -0.0008469100000000, 0.0038467300000000, 0.0177576800000000 ] - [ 0.0361238500000000, -0.0145436800000000, 0.0369021500000000 ] - [ -0.0005286400000000, 0.0000759700000000, -0.0000416100000000 ] - [ -0.0008326300000000, 0.0008115900000000, -0.0005303100000000 ] - [ 0.0004400300000000, -0.0005237800000000, -0.0009958200000000 ] - [ 0.0026036300000000, 0.0013010300000000, -0.0084657000000000 ] - [ 0.0002646900000000, -0.0005204200000000, -0.0030802700000000 ] - [ 0.0014776800000000, -0.0003366300000000, -0.0020352200000000 ] - [ -0.0011504100000000, 0.0047409400000000, -0.0036560100000000 ] - [ -0.0012058800000000, -0.0005575700000000, -0.0004009500000000 ] - [ -0.0057917100000000, 0.0006723100000000, -0.0019953400000000 ] - [ 0.0002492000000000, -0.0016664800000000, 0.0010470300000000 ] - [ 0.0055416100000000, 0.0010980600000000, 0.0022398100000000 ] - [ 0.0012483400000000, -0.0001722700000000, 0.0033107500000000 ] - [ -0.0007798100000000, 0.0020912100000000, 0.0017658000000000 ] - [ -0.0021326700000000, -0.0009702100000000, 0.0028471500000000 ] - [ 0.0008440200000000, 0.0003479800000000, 0.0010353200000000 ] - [ -0.0005828300000000, 0.0050511200000000, 0.0013176600000000 ] - [ -0.0005448900000000, -0.0010266800000000, -0.0006059300000000 ] - [ 0.0034739500000000, 0.0019064900000000, -0.0009172100000000 ] - [ -0.0002253000000000, -0.0002603200000000, -0.0021315500000000 ] - [ -0.0043572400000000, -0.0030923500000000, -0.0060053600000000 ] - [ -0.0021191000000000, 0.0000436700000000, -0.0021168200000000 ] - [ -0.0006263900000000, 0.0003594900000000, -0.0009530900000000 ] - [ 0.0048336300000000, -0.0059341000000000, -0.0088119700000000 ] - [ 0.0041065200000000, -0.0072768200000000, -0.0081601400000000 ] - [ -0.0007078000000000, 0.0005115300000000, -0.0013827100000000 ] - [ 0.0001049500000000, 0.0009856700000000, 0.0001846700000000 ] - [ 0.0357503100000000, -0.0366595700000000, 0.1671816800000000 ] - [ -0.0015828700000000, 0.0069011400000000, 0.0020976100000000 ] - [ 0.0027786300000000, -0.0013213700000000, -0.0058933800000000 ] - [ -0.0940887500000000, 0.0639055800000000, -0.2927749000000000 ] - [ -0.0013171600000000, -0.0001662400000000, -0.0034382500000000 ] - [ 0.0025333100000000, 0.0030578800000000, -0.0035469300000000 ] - [ -0.0001102700000000, -0.0040346300000000, -0.0033016600000000 ] - [ -0.0008009800000000, -0.0011510000000000, -0.0013199900000000 ] - [ -0.0001643800000000, -0.0005031800000000, -0.0006238000000000 ] - [ -0.0007673000000000, 0.0022795900000000, 0.0022714400000000 ] - [ -0.0008025200000000, 0.0003970300000000, 0.0010996000000000 ] - [ 0.0001724900000000, 0.0008326300000000, 0.0016211900000000 ] - [ 0.0006961600000000, -0.0013998100000000, 0.0014663100000000 ] - [ -0.0004229100000000, -0.0011205800000000, 0.0016465100000000 ] - [ 0.0003164300000000, 0.0000191900000000, 0.0007139500000000 ] - [ 0.0001836400000000, 0.0007847500000000, 0.0026462400000000 ] - [ 0.0009922200000000, 0.0001105000000000, 0.0008708900000000 ] - [ 0.0002717500000000, -0.0006231500000000, 0.0017523300000000 ] - [ -0.0007904800000000, -0.0004368400000000, 0.0081380200000000 ] - [ 0.0006065600000000, -0.0004439400000000, 0.0009904800000000 ] - [ 0.0009195300000000, 0.0019634800000000, 0.0054763500000000 ] - [ -0.0005574500000000, 0.0019940500000000, 0.0041959000000000 ] - [ -0.0001765900000000, -0.0003517100000000, 0.0003401800000000 ] - [ -0.0053882700000000, -0.0068587100000000, 0.0212495000000000 ] - [ 0.0003453100000000, -0.0010866000000000, 0.0001039700000000 ] - [ 0.0029878600000000, -0.0027307900000000, 0.0003681500000000 ] - [ 0.0164695300000000, 0.0090159300000000, 0.0216677500000000 ] - [ -0.0002129100000000, -0.0007578300000000, -0.0016492900000000 ] - [ 0.0017974000000000, 0.0017038400000000, -0.0021148900000000 ] - [ 0.0131319100000000, -0.0162154000000000, 0.0023563500000000 ] - [ 0.0003495400000000, 0.0000020800000000, -0.0013085900000000 ] - [ 0.0007006500000000, -0.0007164300000000, 0.0029953300000000 ] - [ 0.0000250500000000, 0.0000918200000000, 0.0012330000000000 ] - [ -0.0000183200000000, -0.0001063400000000, -0.0007886700000000 ] - [ 0.0007687700000000, -0.0006443000000000, -0.0004004800000000 ] - [ 0.0004191500000000, 0.0006237700000000, -0.0003401400000000 ] - [ -0.0001614700000000, -0.0004348000000000, -0.0006278100000000 ] - [ -0.0090478900000000, -0.0015843500000000, 0.0049262200000000 ] - [ -0.0031131900000000, -0.0085292900000000, 0.0069522900000000 ] - [ 0.0022317500000000, 0.0061686700000000, 0.0151106100000000 ] - [ 0.0006326000000000, 0.0007713600000000, 0.0009441800000000 ] - [ 0.0007174000000000, -0.0001678900000000, 0.0011482800000000 ] - [ -0.0027477700000000, 0.0015231300000000, 0.0012819800000000 ] - [ -0.0003528700000000, -0.0007349100000000, -0.0001038200000000 ] - [ -0.0008640200000000, 0.0028756500000000, 0.0006708300000000 ] - [ -0.0000457700000000, -0.0022180100000000, 0.0000442900000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001776200000000, -0.0004708400000000, -0.0020733800000000 ] - [ 0.0003835400000000, 0.0011314600000000, -0.0168549400000000 ] - [ 0.0011005100000000, -0.0035415200000000, -0.0173452700000000 ] - [ -0.0344894700000000, 0.0140596800000000, -0.0363404400000000 ] - [ -0.0000685000000000, -0.0001475900000000, -0.0002582600000000 ] - [ 0.0004824400000000, -0.0008212300000000, 0.0001816900000000 ] - [ -0.0000217800000000, 0.0001722400000000, 0.0008964900000000 ] - [ -0.0023974200000000, -0.0013541700000000, 0.0088868300000000 ] - [ -0.0000839100000000, 0.0005848300000000, 0.0026749700000000 ] - [ -0.0010590000000000, 0.0006898100000000, 0.0021418100000000 ] - [ 0.0008258200000000, -0.0047658500000000, 0.0040149600000000 ] - [ 0.0006111000000000, 0.0006237500000000, 0.0007026900000000 ] - [ 0.0063888100000000, -0.0006290700000000, 0.0016817800000000 ] - [ 0.0000887400000000, 0.0016815400000000, -0.0014056200000000 ] - [ -0.0060009300000000, -0.0007555100000000, -0.0023574700000000 ] - [ -0.0014363200000000, 0.0002267900000000, -0.0029190200000000 ] - [ 0.0010382500000000, -0.0015596300000000, -0.0011711300000000 ] - [ 0.0024429400000000, 0.0006158600000000, -0.0030922100000000 ] - [ -0.0009433900000000, -0.0000851800000000, -0.0009757300000000 ] - [ 0.0005077300000000, -0.0047869100000000, -0.0010122100000000 ] - [ 0.0006112200000000, 0.0012876000000000, 0.0003327800000000 ] - [ -0.0033863000000000, -0.0016218600000000, 0.0008767400000000 ] - [ -0.0000940000000000, -0.0001010300000000, 0.0023738400000000 ] - [ 0.0041068000000000, 0.0035918700000000, 0.0054067900000000 ] - [ 0.0018863500000000, -0.0005599800000000, 0.0027318300000000 ] - [ 0.0002911500000000, -0.0000047000000000, 0.0007281900000000 ] - [ -0.0047537900000000, 0.0056929500000000, 0.0089056300000000 ] - [ -0.0040284900000000, 0.0070146700000000, 0.0084369200000000 ] - [ 0.0006240000000000, -0.0007796400000000, 0.0011012300000000 ] - [ -0.0001948000000000, -0.0012621900000000, -0.0002497300000000 ] - [ -0.0386508900000000, 0.0405849600000000, -0.1776226600000000 ] - [ 0.0017970800000000, -0.0073643300000000, -0.0026932600000000 ] - [ -0.0029136700000000, 0.0011695300000000, 0.0055013900000000 ] - [ 0.0966479400000000, -0.0674904600000000, 0.3032701400000000 ] - [ 0.0010272200000000, 0.0002477800000000, 0.0040277700000000 ] - [ -0.0031041500000000, -0.0027737100000000, 0.0033354000000000 ] - [ 0.0009565900000000, 0.0041027900000000, 0.0031479000000000 ] - [ 0.0006543400000000, 0.0012779200000000, 0.0008777100000000 ] - [ 0.0002438300000000, 0.0005052700000000, 0.0005769900000000 ] - [ 0.0007315900000000, -0.0022806900000000, -0.0022569100000000 ] - [ 0.0009389900000000, -0.0002985400000000, -0.0006696900000000 ] - [ -0.0010405600000000, -0.0007750200000000, -0.0014843300000000 ] - [ -0.0001168100000000, 0.0016768000000000, -0.0012682500000000 ] - [ 0.0007051700000000, 0.0011955000000000, -0.0022541600000000 ] - [ -0.0002472800000000, -0.0000441000000000, -0.0005075600000000 ] - [ -0.0000379500000000, -0.0009095500000000, -0.0022839400000000 ] - [ -0.0008461600000000, 0.0000272700000000, -0.0012430700000000 ] - [ -0.0002125000000000, 0.0006585800000000, -0.0019681000000000 ] - [ 0.0010961500000000, 0.0003625700000000, -0.0075573800000000 ] - [ -0.0000274600000000, 0.0001665800000000, -0.0012012000000000 ] - [ -0.0018012600000000, -0.0020244000000000, -0.0056350600000000 ] - [ 0.0006859000000000, -0.0021081100000000, -0.0046416500000000 ] - [ 0.0001429100000000, 0.0003290600000000, -0.0003752900000000 ] - [ 0.0054921200000000, 0.0069951800000000, -0.0214975400000000 ] - [ -0.0004726200000000, 0.0009904900000000, 0.0003340600000000 ] - [ -0.0020933300000000, 0.0026773300000000, -0.0002174600000000 ] - [ -0.0173529600000000, -0.0094075600000000, -0.0216557700000000 ] - [ -0.0000787500000000, 0.0006802000000000, 0.0010588800000000 ] - [ -0.0018560800000000, -0.0016813800000000, 0.0023289800000000 ] - [ -0.0133253000000000, 0.0163398000000000, -0.0019532400000000 ] - [ -0.0003249100000000, 0.0001012700000000, 0.0013594900000000 ] - [ -0.0007490400000000, 0.0008392800000000, -0.0030713700000000 ] - [ -0.0000566600000000, -0.0002010600000000, -0.0011853500000000 ] - [ 0.0000511800000000, -0.0000038800000000, 0.0007465900000000 ] - [ -0.0003938800000000, 0.0004612600000000, 0.0001000300000000 ] - [ -0.0001941200000000, -0.0008129500000000, 0.0002355000000000 ] - [ 0.0003885200000000, 0.0001676700000000, 0.0003107200000000 ] - [ 0.0087570700000000, 0.0013044500000000, -0.0045960700000000 ] - [ 0.0028687900000000, 0.0082471000000000, -0.0067989900000000 ] - [ -0.0025765300000000, -0.0062836300000000, -0.0146163900000000 ] - [ -0.0010123300000000, -0.0005886700000000, -0.0012486000000000 ] - [ -0.0009363700000000, 0.0003654000000000, -0.0012539100000000 ] - [ 0.0025431200000000, -0.0012641500000000, -0.0016004200000000 ] - [ 0.0005726400000000, 0.0010109300000000, 0.0004228000000000 ] - [ 0.0010880000000000, -0.0026914600000000, -0.0005618200000000 ] - [ 0.0004235100000000, 0.0023925200000000, 0.0002653400000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0158463800000000, -0.0022966100000000, 0.0041274600000000 ] - [ 0.0025987600000000, -0.0005280900000000, 0.0009241900000000 ] - [ 0.0068839000000000, 0.0046901500000000, -0.0017180500000000 ] - [ -0.0030537200000000, 0.0005367000000000, -0.0000271700000000 ] - [ -0.0056729500000000, -0.0003202600000000, 0.0007004500000000 ] - [ -0.0010924200000000, 0.0042328000000000, 0.0026920900000000 ] - [ 0.0036607700000000, -0.0018091000000000, 0.0056407200000000 ] - [ 0.0012136400000000, 0.0001792600000000, -0.0015305600000000 ] - [ -0.0009697400000000, -0.0007186400000000, -0.0007726300000000 ] - [ -0.0014443000000000, -0.0003012200000000, -0.0003264300000000 ] - [ -0.0023500700000000, 0.0014699600000000, 0.0020618300000000 ] - [ 0.0047137800000000, -0.0011519100000000, 0.0001062600000000 ] - [ 0.0046134900000000, -0.0026140300000000, 0.0004683300000000 ] - [ -0.0008122100000000, 0.0007129000000000, -0.0006131800000000 ] - [ -0.0033841100000000, -0.0014631600000000, 0.0004502400000000 ] - [ -0.0091450900000000, -0.0065584400000000, 0.0054430000000000 ] - [ -0.0042140300000000, 0.0029426200000000, -0.0011319800000000 ] - [ 0.0004498800000000, -0.0005960900000000, 0.0005393100000000 ] - [ 0.0345312100000000, 0.0173304100000000, 0.0180030300000000 ] - [ -0.0055583500000000, -0.0002328300000000, -0.0022687700000000 ] - [ -0.0024430200000000, -0.0051447800000000, 0.0017598200000000 ] - [ 0.0030551100000000, -0.0002666300000000, -0.0007352900000000 ] - [ -0.0041374100000000, -0.0009096800000000, -0.0018385500000000 ] - [ -0.0027157500000000, -0.0003584800000000, -0.0009942900000000 ] - [ 0.0010160900000000, 0.0002987300000000, 0.0002503100000000 ] - [ -0.0005159900000000, 0.0014585000000000, -0.0001245300000000 ] - [ -0.0010912800000000, 0.0002072700000000, 0.0003128900000000 ] - [ 0.0003652800000000, -0.0001790100000000, 0.0012619900000000 ] - [ -0.0035299200000000, 0.0007111100000000, -0.0047062600000000 ] - [ -0.0038874300000000, 0.0026278700000000, -0.0009130700000000 ] - [ -0.0032326400000000, 0.0024282000000000, 0.0017682600000000 ] - [ 0.0336755000000000, -0.0056443000000000, -0.0158446700000000 ] - [ 0.0010565900000000, -0.0006792500000000, -0.0003809300000000 ] - [ 0.0019731500000000, -0.0029758500000000, -0.0012811600000000 ] - [ -0.0914728100000000, -0.0026090200000000, -0.0088455500000000 ] - [ 0.0009712300000000, 0.0014184300000000, -0.0002809400000000 ] - [ 0.0038834300000000, 0.0000703700000000, -0.0001584000000000 ] - [ 0.0019153400000000, 0.0137847600000000, 0.0057232400000000 ] - [ -0.0015334400000000, -0.0004430100000000, 0.0000500500000000 ] - [ -0.0046093700000000, 0.0022042500000000, 0.0119559000000000 ] - [ -0.0005241700000000, 0.0018419300000000, -0.0005113200000000 ] - [ 0.0018724100000000, 0.0009588400000000, -0.0009610800000000 ] - [ 0.0023270700000000, -0.0000734600000000, 0.0010641200000000 ] - [ -0.0014147100000000, -0.0006926800000000, -0.0001516200000000 ] - [ 0.0012866500000000, 0.0001235400000000, -0.0004573400000000 ] - [ 0.0015967500000000, -0.0000810500000000, 0.0003330900000000 ] - [ -0.0008559100000000, -0.0005916700000000, -0.0010349100000000 ] - [ 0.0004402600000000, 0.0012377400000000, 0.0008345500000000 ] - [ 0.0016468100000000, -0.0003762700000000, 0.0003317800000000 ] - [ 0.0000638700000000, -0.0019330800000000, 0.0017668000000000 ] - [ -0.0015157000000000, -0.0001939900000000, -0.0002943900000000 ] - [ 0.0004348300000000, 0.0000079700000000, -0.0004593800000000 ] - [ 0.0012367700000000, -0.0009187500000000, 0.0002475700000000 ] - [ 0.0016567000000000, -0.0003244100000000, -0.0007773600000000 ] - [ 0.0039942000000000, 0.0011275200000000, 0.0052260200000000 ] - [ 0.0030998900000000, 0.0074924700000000, 0.0189869500000000 ] - [ -0.0009983400000000, -0.0020033100000000, -0.0016669900000000 ] - [ 0.0032486100000000, -0.0006826800000000, -0.0002881200000000 ] - [ -0.0002006900000000, 0.0003149800000000, 0.0001686000000000 ] - [ -0.0038337800000000, -0.0093085300000000, -0.0076978400000000 ] - [ 0.0038834800000000, -0.0003354500000000, -0.0001091900000000 ] - [ 0.0009011300000000, -0.0001857800000000, -0.0000582400000000 ] - [ -0.0006816300000000, 0.0000983900000000, 0.0003035600000000 ] - [ -0.0009565700000000, -0.0027464600000000, 0.0015991900000000 ] - [ 0.0048953700000000, -0.0050088600000000, -0.0033698700000000 ] - [ 0.0064083500000000, 0.0045401000000000, -0.0069512500000000 ] - [ 0.0023709600000000, -0.0142862200000000, -0.0174591900000000 ] - [ -0.0037354300000000, -0.0021900600000000, 0.0018309800000000 ] - [ 0.0012891700000000, 0.0020483300000000, 0.0019491300000000 ] - [ 0.0025127100000000, -0.0008251600000000, 0.0030264800000000 ] - [ -0.0005380800000000, -0.0000720900000000, 0.0000172300000000 ] - [ 0.0016458900000000, 0.0027791100000000, 0.0019411100000000 ] - [ 0.0009347200000000, -0.0001035300000000, 0.0000618100000000 ] - [ 0.0026953100000000, 0.0000854300000000, 0.0000424800000000 ] - [ -0.0001486300000000, 0.0006758900000000, -0.0009368100000000 ] - [ -0.0005957700000000, 0.0000973200000000, -0.0162935600000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0177786200000000, 0.0026980600000000, -0.0048701000000000 ] - [ -0.0030287500000000, 0.0001861400000000, -0.0008184300000000 ] - [ -0.0062846500000000, -0.0049951000000000, 0.0022384900000000 ] - [ 0.0036640000000000, -0.0005961200000000, 0.0003319600000000 ] - [ 0.0051011800000000, 0.0002499500000000, -0.0010392500000000 ] - [ 0.0007252700000000, -0.0042349600000000, -0.0030540200000000 ] - [ -0.0032843700000000, 0.0014515500000000, -0.0057442000000000 ] - [ -0.0010247100000000, -0.0002365100000000, 0.0019440700000000 ] - [ 0.0011601400000000, 0.0007820900000000, 0.0003560300000000 ] - [ 0.0018772500000000, 0.0006533600000000, 0.0004373300000000 ] - [ 0.0020265300000000, -0.0014711100000000, -0.0017177600000000 ] - [ -0.0053290000000000, 0.0012280600000000, 0.0001910700000000 ] - [ -0.0040400100000000, 0.0026636500000000, -0.0007845900000000 ] - [ 0.0011509700000000, -0.0007165800000000, 0.0002635300000000 ] - [ 0.0029614500000000, 0.0018359200000000, -0.0005407100000000 ] - [ 0.0089611000000000, 0.0065709800000000, -0.0049893700000000 ] - [ 0.0044808200000000, -0.0024577500000000, 0.0017462400000000 ] - [ -0.0001255300000000, 0.0002423200000000, -0.0007631500000000 ] - [ -0.0349982800000000, -0.0172414400000000, -0.0180637800000000 ] - [ 0.0055216400000000, 0.0005016400000000, 0.0025504700000000 ] - [ 0.0025240300000000, 0.0054520700000000, -0.0020521400000000 ] - [ -0.0029719700000000, 0.0005407400000000, 0.0006740600000000 ] - [ 0.0038497400000000, 0.0005615800000000, 0.0020897100000000 ] - [ 0.0024917800000000, 0.0008714300000000, 0.0003788400000000 ] - [ -0.0012545100000000, -0.0008174000000000, 0.0003566200000000 ] - [ 0.0001749100000000, -0.0011050200000000, -0.0001025900000000 ] - [ 0.0011841000000000, -0.0004826900000000, -0.0002542800000000 ] - [ -0.0002883800000000, -0.0000880700000000, -0.0009961300000000 ] - [ 0.0033971600000000, -0.0009460000000000, 0.0044248600000000 ] - [ 0.0038230300000000, -0.0029187100000000, 0.0008748900000000 ] - [ 0.0036131900000000, -0.0021049300000000, -0.0015348900000000 ] - [ -0.0337495900000000, 0.0052264500000000, 0.0156485600000000 ] - [ -0.0012062100000000, 0.0005493300000000, 0.0000099900000000 ] - [ -0.0020541500000000, 0.0029557700000000, 0.0010614600000000 ] - [ 0.0936107800000000, 0.0025635700000000, 0.0092787700000000 ] - [ -0.0015482900000000, -0.0011544300000000, 0.0000711700000000 ] - [ -0.0030329700000000, -0.0000145900000000, 0.0000228700000000 ] - [ -0.0021274900000000, -0.0136281400000000, -0.0061593800000000 ] - [ 0.0015748700000000, 0.0004644100000000, -0.0000834400000000 ] - [ 0.0044948700000000, -0.0021986500000000, -0.0119527400000000 ] - [ 0.0006665300000000, -0.0017487800000000, 0.0009521300000000 ] - [ -0.0027602100000000, -0.0009157400000000, 0.0011190900000000 ] - [ -0.0017715100000000, 0.0003479000000000, -0.0008588700000000 ] - [ 0.0017050800000000, 0.0007666200000000, -0.0004436300000000 ] - [ -0.0012067700000000, -0.0001484700000000, 0.0006721400000000 ] - [ -0.0014657200000000, -0.0000527200000000, 0.0000370400000000 ] - [ 0.0010090600000000, 0.0007314400000000, 0.0006689300000000 ] - [ -0.0003797000000000, -0.0012175100000000, -0.0010536200000000 ] - [ -0.0013660900000000, 0.0003031500000000, 0.0002710500000000 ] - [ 0.0005260700000000, 0.0016562800000000, -0.0019788700000000 ] - [ 0.0006412100000000, 0.0001422900000000, 0.0001523300000000 ] - [ -0.0003045700000000, -0.0001088800000000, 0.0000262000000000 ] - [ -0.0012742300000000, 0.0009016000000000, -0.0002890300000000 ] - [ -0.0016389700000000, 0.0003050700000000, 0.0008146800000000 ] - [ -0.0041344800000000, -0.0012597600000000, -0.0048574600000000 ] - [ -0.0021575200000000, -0.0075802000000000, -0.0188981800000000 ] - [ 0.0004168800000000, 0.0017447900000000, 0.0018846500000000 ] - [ -0.0035498500000000, 0.0006192600000000, -0.0003188300000000 ] - [ 0.0001453100000000, -0.0002849700000000, 0.0000356900000000 ] - [ 0.0036165100000000, 0.0094831800000000, 0.0080865600000000 ] - [ -0.0038235000000000, 0.0004341100000000, 0.0001574600000000 ] - [ -0.0009310700000000, 0.0002953700000000, 0.0000103500000000 ] - [ 0.0006533600000000, -0.0002076900000000, -0.0002559800000000 ] - [ 0.0010090300000000, 0.0026395700000000, -0.0016487400000000 ] - [ -0.0045389000000000, 0.0048795600000000, 0.0031249900000000 ] - [ -0.0062321600000000, -0.0047781800000000, 0.0069335100000000 ] - [ -0.0021150700000000, 0.0140623900000000, 0.0171964900000000 ] - [ 0.0034974500000000, 0.0019126500000000, -0.0015138700000000 ] - [ -0.0015170400000000, -0.0022538200000000, -0.0018517900000000 ] - [ -0.0028927700000000, 0.0006390300000000, -0.0027178300000000 ] - [ 0.0001592400000000, 0.0002582200000000, -0.0003181900000000 ] - [ -0.0018531300000000, -0.0025929300000000, -0.0020404100000000 ] - [ -0.0011584100000000, 0.0003758500000000, -0.0003783200000000 ] - [ -0.0024942500000000, 0.0001846200000000, 0.0002637300000000 ] - [ 0.0003635500000000, -0.0004805700000000, 0.0010349500000000 ] - [ 0.0009153000000000, 0.0001063900000000, 0.0165516200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010180200000000, 0.0137006500000000, 0.0044627500000000 ] - [ -0.0008970900000000, -0.0087763700000000, 0.0018391500000000 ] - [ 0.0020756100000000, 0.0040010100000000, 0.0065166100000000 ] - [ 0.0019297300000000, -0.0029970100000000, 0.0009587800000000 ] - [ 0.0002556500000000, 0.0016231800000000, 0.0000650300000000 ] - [ 0.0028369000000000, -0.0048431000000000, -0.0030995700000000 ] - [ 0.0001355800000000, 0.0047418900000000, -0.0013800700000000 ] - [ 0.0001519500000000, -0.0022211400000000, 0.0004085400000000 ] - [ 0.0000519900000000, -0.0004382400000000, -0.0007944700000000 ] - [ 0.0003498300000000, -0.0003931500000000, -0.0004174000000000 ] - [ 0.0002559000000000, 0.0027629300000000, -0.0010563000000000 ] - [ -0.0004945600000000, 0.0006865500000000, 0.0011377600000000 ] - [ -0.0040734700000000, -0.0035163000000000, -0.0026283900000000 ] - [ 0.0011450700000000, -0.0024699300000000, 0.0004371300000000 ] - [ 0.0000908800000000, 0.0005804000000000, 0.0001529300000000 ] - [ -0.0063149100000000, 0.0002303300000000, 0.0052271200000000 ] - [ -0.0003133500000000, -0.0009067200000000, 0.0012541800000000 ] - [ -0.0001470900000000, -0.0014871400000000, 0.0005346900000000 ] - [ 0.0182658800000000, 0.1021006000000000, 0.0812989500000000 ] - [ -0.0078372000000000, -0.0013938500000000, -0.0049597200000000 ] - [ -0.0002052500000000, 0.0010014400000000, -0.0000922900000000 ] - [ -0.0024351900000000, -0.0017543800000000, 0.0010946100000000 ] - [ -0.0008288900000000, 0.0003513200000000, -0.0009379200000000 ] - [ 0.0010976200000000, 0.0026707800000000, 0.0007074300000000 ] - [ -0.0003197300000000, -0.0013712400000000, -0.0000143700000000 ] - [ -0.0006604000000000, 0.0008589800000000, -0.0008099100000000 ] - [ 0.0004328900000000, -0.0013747700000000, -0.0014687800000000 ] - [ 0.0003699600000000, -0.0022522700000000, -0.0014814500000000 ] - [ -0.0039479600000000, 0.0019181600000000, -0.0014848300000000 ] - [ -0.0000500900000000, 0.0006000200000000, 0.0001936600000000 ] - [ 0.0075860400000000, -0.0069945600000000, 0.0003978900000000 ] - [ -0.0085158300000000, 0.0553872700000000, 0.0628422700000000 ] - [ 0.0002155200000000, 0.0015459600000000, -0.0003921000000000 ] - [ -0.0023696900000000, 0.0057936700000000, -0.0003164800000000 ] - [ -0.0035972400000000, -0.2136397000000000, -0.2107629300000000 ] - [ -0.0002888300000000, 0.0003202600000000, -0.0004579800000000 ] - [ 0.0035614500000000, 0.0018023900000000, -0.0005560600000000 ] - [ 0.0146419100000000, 0.0183118500000000, 0.0111564400000000 ] - [ 0.0006313100000000, 0.0016395300000000, -0.0001898300000000 ] - [ 0.0024271000000000, -0.0061415700000000, 0.0026046100000000 ] - [ 0.0007339000000000, -0.0001629900000000, -0.0003494200000000 ] - [ -0.0008513900000000, -0.0008727100000000, 0.0001680400000000 ] - [ 0.0016959000000000, -0.0006114200000000, 0.0021893000000000 ] - [ 0.0008707300000000, 0.0014544900000000, -0.0004585500000000 ] - [ -0.0009356400000000, -0.0007493100000000, 0.0012647300000000 ] - [ 0.0004785600000000, -0.0015691700000000, 0.0002660800000000 ] - [ 0.0002555300000000, 0.0004496400000000, 0.0006702000000000 ] - [ 0.0004341600000000, -0.0003749600000000, 0.0002968700000000 ] - [ -0.0001951000000000, -0.0005474800000000, 0.0002570400000000 ] - [ 0.0010617900000000, -0.0016252600000000, 0.0017149800000000 ] - [ 0.0000264800000000, 0.0009258000000000, 0.0002517000000000 ] - [ -0.0000545900000000, 0.0009930400000000, 0.0003856100000000 ] - [ 0.0000063300000000, 0.0000238500000000, 0.0001164400000000 ] - [ -0.0032647500000000, 0.0007863100000000, 0.0020734500000000 ] - [ 0.0006428500000000, -0.0019129400000000, -0.0012889800000000 ] - [ 0.0099476100000000, -0.0038188600000000, 0.0125128500000000 ] - [ -0.0002332800000000, 0.0052817800000000, 0.0014401600000000 ] - [ 0.0005101300000000, 0.0000173600000000, -0.0008831100000000 ] - [ 0.0013748500000000, 0.0019614000000000, -0.0006181900000000 ] - [ -0.0132626700000000, 0.0233872500000000, 0.0188242300000000 ] - [ -0.0008381700000000, -0.0013185800000000, 0.0002742300000000 ] - [ -0.0005090300000000, 0.0007390100000000, 0.0001332800000000 ] - [ -0.0000408400000000, -0.0001680900000000, 0.0005785000000000 ] - [ -0.0017217400000000, 0.0025859900000000, -0.0022416200000000 ] - [ -0.0008159600000000, 0.0003115000000000, -0.0002080400000000 ] - [ 0.0007921900000000, -0.0026792600000000, 0.0008627900000000 ] - [ -0.0128573800000000, 0.0103615900000000, 0.0200217900000000 ] - [ 0.0020104200000000, 0.0040079800000000, -0.0018389600000000 ] - [ 0.0013445500000000, 0.0050462700000000, 0.0027967500000000 ] - [ -0.0031979300000000, 0.0016174700000000, -0.0038877000000000 ] - [ -0.0000006600000000, 0.0012749100000000, 0.0003472500000000 ] - [ 0.0013992200000000, 0.0003465400000000, 0.0008231100000000 ] - [ -0.0009538900000000, 0.0012938200000000, -0.0000182700000000 ] - [ 0.0002890000000000, -0.0006948500000000, -0.0004331900000000 ] - [ -0.0002658500000000, 0.0016831900000000, -0.0004352500000000 ] - [ 0.0019307100000000, -0.0071010000000000, -0.0055977700000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007889100000000, -0.0137155400000000, -0.0047946800000000 ] - [ 0.0004810300000000, 0.0084077600000000, -0.0017264600000000 ] - [ -0.0013635200000000, -0.0044287700000000, -0.0059587400000000 ] - [ -0.0013488700000000, 0.0029374200000000, -0.0006511400000000 ] - [ -0.0008582800000000, -0.0016805200000000, -0.0003676500000000 ] - [ -0.0031616400000000, 0.0048307600000000, 0.0027308000000000 ] - [ 0.0002759300000000, -0.0050766400000000, 0.0012911000000000 ] - [ 0.0000442100000000, 0.0021625900000000, -0.0000162400000000 ] - [ 0.0001359700000000, 0.0004920600000000, 0.0003715900000000 ] - [ 0.0000773700000000, 0.0007519600000000, 0.0005161300000000 ] - [ -0.0005808800000000, -0.0027869300000000, 0.0013940700000000 ] - [ -0.0001217300000000, -0.0005862300000000, -0.0008451700000000 ] - [ 0.0046918200000000, 0.0035520400000000, 0.0023259900000000 ] - [ -0.0007952700000000, 0.0024727800000000, -0.0007884700000000 ] - [ -0.0005266400000000, -0.0002455900000000, -0.0002514400000000 ] - [ 0.0061103600000000, -0.0001345100000000, -0.0047608600000000 ] - [ 0.0005374400000000, 0.0014351600000000, -0.0006434500000000 ] - [ 0.0004877300000000, 0.0011265500000000, -0.0007516900000000 ] - [ -0.0173078700000000, -0.0990111200000000, -0.0766502600000000 ] - [ 0.0077457100000000, 0.0016683500000000, 0.0052146900000000 ] - [ 0.0002787500000000, -0.0007589200000000, -0.0001778100000000 ] - [ 0.0025393600000000, 0.0020285200000000, -0.0011681700000000 ] - [ 0.0005320400000000, -0.0006964400000000, 0.0011646800000000 ] - [ -0.0013464100000000, -0.0021724700000000, -0.0013304800000000 ] - [ 0.0000851800000000, 0.0008558200000000, 0.0006166500000000 ] - [ 0.0003224200000000, -0.0004932800000000, 0.0005750500000000 ] - [ -0.0003466100000000, 0.0011012900000000, 0.0015328000000000 ] - [ -0.0002978600000000, 0.0019964300000000, 0.0017587500000000 ] - [ 0.0038200600000000, -0.0021567300000000, 0.0011576300000000 ] - [ -0.0000415700000000, -0.0008565200000000, -0.0002555400000000 ] - [ -0.0072298200000000, 0.0073312700000000, -0.0001684200000000 ] - [ 0.0089610900000000, -0.0557263300000000, -0.0649167400000000 ] - [ -0.0003600500000000, -0.0016855700000000, 0.0000198800000000 ] - [ 0.0023114200000000, -0.0058323900000000, 0.0000968500000000 ] - [ 0.0015953600000000, 0.2109110300000000, 0.2077096100000000 ] - [ -0.0002880200000000, -0.0000347200000000, 0.0002447800000000 ] - [ -0.0026597600000000, -0.0017528200000000, 0.0004054400000000 ] - [ -0.0145783400000000, -0.0179434500000000, -0.0114393000000000 ] - [ -0.0006059000000000, -0.0016148500000000, 0.0001553400000000 ] - [ -0.0025040800000000, 0.0061044900000000, -0.0026658100000000 ] - [ -0.0006081700000000, 0.0002719500000000, 0.0007884500000000 ] - [ -0.0000200900000000, 0.0009312200000000, -0.0000250000000000 ] - [ -0.0011152500000000, 0.0008744900000000, -0.0019612500000000 ] - [ -0.0005881000000000, -0.0013804900000000, -0.0001311000000000 ] - [ 0.0009977500000000, 0.0007134300000000, -0.0010506200000000 ] - [ -0.0003357100000000, 0.0014362800000000, 0.0001078800000000 ] - [ -0.0001050900000000, -0.0003180800000000, -0.0010290200000000 ] - [ -0.0003794900000000, 0.0003933100000000, -0.0005032100000000 ] - [ 0.0004844200000000, 0.0004807100000000, 0.0003474700000000 ] - [ -0.0004778500000000, 0.0013388500000000, -0.0019127900000000 ] - [ -0.0009042000000000, -0.0009849000000000, -0.0003928400000000 ] - [ 0.0001907100000000, -0.0010968600000000, -0.0008197600000000 ] - [ -0.0000420600000000, -0.0000524100000000, -0.0001479600000000 ] - [ 0.0033156600000000, -0.0008031100000000, -0.0020470100000000 ] - [ -0.0007572400000000, 0.0018092200000000, 0.0017306400000000 ] - [ -0.0090239600000000, 0.0038736500000000, -0.0123333600000000 ] - [ -0.0003530300000000, -0.0055648800000000, -0.0012368100000000 ] - [ -0.0007921200000000, -0.0001005500000000, 0.0002799500000000 ] - [ -0.0014413400000000, -0.0019239300000000, 0.0008201900000000 ] - [ 0.0132395400000000, -0.0234664700000000, -0.0187160500000000 ] - [ 0.0008634000000000, 0.0014349400000000, -0.0002312300000000 ] - [ 0.0004785300000000, -0.0006279500000000, -0.0001773100000000 ] - [ 0.0000099100000000, 0.0000633400000000, -0.0005278300000000 ] - [ 0.0017301500000000, -0.0026784700000000, 0.0021730100000000 ] - [ 0.0012065000000000, -0.0005174400000000, -0.0001116200000000 ] - [ -0.0005470100000000, 0.0025000800000000, -0.0009855400000000 ] - [ 0.0128821800000000, -0.0105419200000000, -0.0200620900000000 ] - [ -0.0022421300000000, -0.0042923900000000, 0.0021689900000000 ] - [ -0.0015561000000000, -0.0052197100000000, -0.0026713000000000 ] - [ 0.0028469400000000, -0.0018159100000000, 0.0042366100000000 ] - [ -0.0003807400000000, -0.0010877900000000, -0.0006471000000000 ] - [ -0.0016008200000000, -0.0001351300000000, -0.0009054400000000 ] - [ 0.0007364700000000, -0.0010210500000000, -0.0002977300000000 ] - [ -0.0000748600000000, 0.0009562200000000, 0.0007457400000000 ] - [ 0.0004878600000000, -0.0014996600000000, 0.0005348500000000 ] - [ -0.0016237300000000, 0.0072755200000000, 0.0060368800000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003082500000000, 0.0050144200000000, 0.0200414900000000 ] - [ 0.0004490500000000, -0.0024599800000000, 0.0028790000000000 ] - [ -0.0000171400000000, 0.0064986300000000, 0.0155082000000000 ] - [ -0.0005616700000000, -0.0000079400000000, 0.0008660400000000 ] - [ -0.0006128300000000, 0.0002279500000000, 0.0007819000000000 ] - [ 0.0031954700000000, -0.0041083400000000, -0.0023673300000000 ] - [ 0.0081544400000000, 0.0019488900000000, -0.0098729000000000 ] - [ 0.0002413100000000, 0.0000845300000000, -0.0017833200000000 ] - [ -0.0004020800000000, -0.0005565500000000, -0.0030825000000000 ] - [ 0.0000092600000000, -0.0004167700000000, -0.0020853700000000 ] - [ 0.0032987100000000, -0.0016308300000000, -0.0063375100000000 ] - [ -0.0009812700000000, 0.0038434500000000, -0.0060879000000000 ] - [ -0.0005718500000000, -0.0055487000000000, -0.0020207200000000 ] - [ -0.0006369500000000, -0.0003918700000000, -0.0007995700000000 ] - [ -0.0021490300000000, -0.0007622800000000, 0.0010540800000000 ] - [ 0.0051518400000000, 0.0051616100000000, 0.0050805100000000 ] - [ -0.0006585700000000, 0.0003219200000000, 0.0016203200000000 ] - [ 0.0001957400000000, -0.0006288400000000, 0.0023543600000000 ] - [ 0.0220355800000000, 0.0878714000000000, 0.1253748900000000 ] - [ -0.0031592100000000, -0.0017710400000000, -0.0005737800000000 ] - [ 0.0010073100000000, 0.0012090000000000, 0.0007440800000000 ] - [ 0.0006790600000000, 0.0011426900000000, -0.0000205100000000 ] - [ -0.0103852800000000, -0.0033945400000000, -0.0071348000000000 ] - [ -0.0011470400000000, 0.0012735700000000, -0.0015931400000000 ] - [ -0.0002152700000000, -0.0009664800000000, -0.0013921000000000 ] - [ -0.0008286400000000, 0.0009802000000000, -0.0023927200000000 ] - [ -0.0000733900000000, -0.0005077900000000, -0.0013162500000000 ] - [ 0.0002490700000000, -0.0001551200000000, -0.0014882600000000 ] - [ -0.0083903100000000, 0.0045505600000000, -0.0076632200000000 ] - [ -0.0005764400000000, 0.0015995700000000, -0.0008283400000000 ] - [ 0.0060272900000000, -0.0046911200000000, 0.0023610500000000 ] - [ -0.0193543600000000, 0.0540259900000000, 0.1638794900000000 ] - [ 0.0005477900000000, 0.0001011500000000, -0.0013107300000000 ] - [ -0.0004509800000000, -0.0005186200000000, -0.0038362800000000 ] - [ -0.0108648900000000, -0.2093582300000000, -0.4076388200000000 ] - [ -0.0002862700000000, -0.0000954300000000, -0.0016497200000000 ] - [ 0.0020910400000000, 0.0000422900000000, -0.0016481900000000 ] - [ 0.0043535500000000, 0.0069319700000000, -0.0036549000000000 ] - [ -0.0004436800000000, 0.0004000800000000, -0.0013532200000000 ] - [ 0.0167737100000000, 0.0066850300000000, 0.0352870700000000 ] - [ -0.0010247300000000, -0.0013498600000000, 0.0005391600000000 ] - [ -0.0003192300000000, -0.0007010100000000, 0.0003455500000000 ] - [ 0.0028357200000000, 0.0019174300000000, 0.0016109100000000 ] - [ 0.0002907200000000, 0.0002026400000000, 0.0007895400000000 ] - [ -0.0012955900000000, 0.0002889800000000, 0.0020501000000000 ] - [ 0.0026180900000000, -0.0013191900000000, 0.0033521100000000 ] - [ 0.0006408200000000, -0.0000806100000000, 0.0020436300000000 ] - [ 0.0009112900000000, 0.0012641700000000, 0.0077495100000000 ] - [ 0.0001153200000000, 0.0000028700000000, 0.0021075300000000 ] - [ 0.0012415000000000, -0.0021528000000000, 0.0052211200000000 ] - [ -0.0002698900000000, -0.0003689500000000, 0.0011889900000000 ] - [ -0.0000333500000000, 0.0001985900000000, 0.0008740100000000 ] - [ 0.0000659700000000, -0.0004924500000000, 0.0014085000000000 ] - [ -0.0016277000000000, 0.0008582900000000, 0.0008392300000000 ] - [ 0.0028615100000000, -0.0017355200000000, 0.0006092800000000 ] - [ 0.0187931500000000, 0.0085603200000000, 0.0237263300000000 ] - [ -0.0016625700000000, 0.0030242500000000, 0.0000296800000000 ] - [ -0.0001569100000000, -0.0006185600000000, -0.0008197600000000 ] - [ 0.0014942400000000, 0.0014683800000000, -0.0012465000000000 ] - [ -0.0100031000000000, 0.0186649300000000, 0.0033611100000000 ] - [ 0.0002323000000000, 0.0001857900000000, -0.0012839300000000 ] - [ -0.0004984700000000, 0.0007395100000000, 0.0004313600000000 ] - [ -0.0000841900000000, -0.0001471200000000, 0.0015533300000000 ] - [ 0.0008045300000000, -0.0018762300000000, 0.0002351700000000 ] - [ 0.0003233100000000, -0.0011533100000000, -0.0022954300000000 ] - [ -0.0022554600000000, 0.0001112200000000, -0.0023778400000000 ] - [ -0.0164910400000000, 0.0218787100000000, 0.0150056500000000 ] - [ -0.0008683400000000, -0.0019985600000000, 0.0005016000000000 ] - [ 0.0002832900000000, 0.0011173700000000, 0.0005403800000000 ] - [ 0.0011395800000000, -0.0009759500000000, 0.0019055100000000 ] - [ 0.0000425800000000, 0.0010621500000000, 0.0011812600000000 ] - [ 0.0039462500000000, 0.0026911100000000, 0.0037619700000000 ] - [ -0.0000517300000000, 0.0003716200000000, 0.0005526400000000 ] - [ -0.0002464500000000, -0.0008619100000000, 0.0009801600000000 ] - [ -0.0005439100000000, -0.0002900900000000, 0.0011304600000000 ] - [ -0.0125923000000000, -0.0004306700000000, 0.0244973200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002071400000000, -0.0051409000000000, -0.0205220500000000 ] - [ -0.0008791900000000, 0.0021372000000000, -0.0027870600000000 ] - [ 0.0004663200000000, -0.0066017300000000, -0.0150741800000000 ] - [ 0.0011668400000000, -0.0000515300000000, -0.0005588900000000 ] - [ 0.0000043900000000, -0.0002916700000000, -0.0010754200000000 ] - [ -0.0035462800000000, 0.0041173100000000, 0.0020239700000000 ] - [ -0.0076753500000000, -0.0023011500000000, 0.0097490700000000 ] - [ -0.0000559900000000, -0.0001405100000000, 0.0022141800000000 ] - [ 0.0005950900000000, 0.0006209500000000, 0.0026772700000000 ] - [ 0.0004045200000000, 0.0007568900000000, 0.0021921300000000 ] - [ -0.0036676100000000, 0.0016625800000000, 0.0067136200000000 ] - [ 0.0004049100000000, -0.0038160100000000, 0.0064155900000000 ] - [ 0.0011638800000000, 0.0056483300000000, 0.0017087900000000 ] - [ 0.0009816100000000, 0.0004023700000000, 0.0004384500000000 ] - [ 0.0017368400000000, 0.0011121100000000, -0.0011651500000000 ] - [ -0.0053515000000000, -0.0051270400000000, -0.0047264200000000 ] - [ 0.0008930400000000, 0.0002032300000000, -0.0010228500000000 ] - [ 0.0001410000000000, 0.0002748200000000, -0.0025895300000000 ] - [ -0.0206894100000000, -0.0823298400000000, -0.1210644400000000 ] - [ 0.0031381500000000, 0.0020248500000000, 0.0008875400000000 ] - [ -0.0009424600000000, -0.0009657300000000, -0.0010068900000000 ] - [ -0.0005960700000000, -0.0008733600000000, -0.0000344500000000 ] - [ 0.0100589600000000, 0.0030344600000000, 0.0073908600000000 ] - [ 0.0009109200000000, -0.0007404400000000, 0.0009955800000000 ] - [ -0.0000205300000000, 0.0004469900000000, 0.0020062500000000 ] - [ 0.0004990500000000, -0.0006284000000000, 0.0021683900000000 ] - [ 0.0001614200000000, 0.0002362700000000, 0.0013755900000000 ] - [ -0.0001731900000000, -0.0001129700000000, 0.0017570800000000 ] - [ 0.0083416600000000, -0.0048287000000000, 0.0073961300000000 ] - [ 0.0004780100000000, -0.0018742700000000, 0.0007571600000000 ] - [ -0.0056707600000000, 0.0050286900000000, -0.0021365300000000 ] - [ 0.0212325200000000, -0.0593899100000000, -0.1744307900000000 ] - [ -0.0006994700000000, -0.0002438500000000, 0.0009488700000000 ] - [ 0.0003821600000000, 0.0004872800000000, 0.0036297300000000 ] - [ 0.0072382300000000, 0.2092292200000000, 0.4141611700000000 ] - [ -0.0002913200000000, 0.0003754400000000, 0.0014428200000000 ] - [ -0.0012308000000000, 0.0000082100000000, 0.0015119700000000 ] - [ -0.0045796300000000, -0.0069322500000000, 0.0031167900000000 ] - [ 0.0004828100000000, -0.0003773000000000, 0.0013192100000000 ] - [ -0.0166097100000000, -0.0065779100000000, -0.0347196900000000 ] - [ 0.0011588700000000, 0.0014526800000000, -0.0001120100000000 ] - [ -0.0005521400000000, 0.0007539800000000, -0.0002100900000000 ] - [ -0.0022508400000000, -0.0016219000000000, -0.0014193000000000 ] - [ -0.0000012300000000, -0.0001250100000000, -0.0013930400000000 ] - [ 0.0013589100000000, -0.0003128700000000, -0.0018497100000000 ] - [ -0.0024524900000000, 0.0011758500000000, -0.0029885000000000 ] - [ -0.0004968700000000, 0.0002239300000000, -0.0024186800000000 ] - [ -0.0008320300000000, -0.0012199600000000, -0.0079458300000000 ] - [ 0.0001758500000000, -0.0000878000000000, -0.0015155300000000 ] - [ -0.0006733900000000, 0.0018835200000000, -0.0054432900000000 ] - [ -0.0006061300000000, 0.0003243600000000, -0.0013347200000000 ] - [ 0.0001652200000000, -0.0002980500000000, -0.0013103700000000 ] - [ -0.0000994800000000, 0.0004711500000000, -0.0014394300000000 ] - [ 0.0016618700000000, -0.0008843700000000, -0.0008000500000000 ] - [ -0.0030050800000000, 0.0016511400000000, -0.0001461000000000 ] - [ -0.0181809900000000, -0.0088265600000000, -0.0239030900000000 ] - [ 0.0010880500000000, -0.0033003800000000, 0.0001931400000000 ] - [ -0.0001260100000000, 0.0005444600000000, 0.0002310900000000 ] - [ -0.0015668900000000, -0.0014486600000000, 0.0014618600000000 ] - [ 0.0098784000000000, -0.0186265400000000, -0.0029735000000000 ] - [ -0.0002086100000000, -0.0000747100000000, 0.0013352200000000 ] - [ 0.0004665800000000, -0.0006288900000000, -0.0004809800000000 ] - [ 0.0000549700000000, 0.0000331700000000, -0.0015057100000000 ] - [ -0.0007807700000000, 0.0017670500000000, -0.0002717800000000 ] - [ 0.0000661200000000, 0.0009565100000000, 0.0019784600000000 ] - [ 0.0024962100000000, -0.0002924300000000, 0.0022421200000000 ] - [ 0.0165841800000000, -0.0219051400000000, -0.0152945600000000 ] - [ 0.0006512000000000, 0.0017329700000000, -0.0001935600000000 ] - [ -0.0005175700000000, -0.0013364200000000, -0.0004594800000000 ] - [ -0.0015340100000000, 0.0007939100000000, -0.0016228800000000 ] - [ -0.0004257900000000, -0.0008804800000000, -0.0014843500000000 ] - [ -0.0041998800000000, -0.0025152700000000, -0.0038840600000000 ] - [ -0.0001668200000000, -0.0001032200000000, -0.0008653900000000 ] - [ 0.0004788500000000, 0.0011405200000000, -0.0006600300000000 ] - [ 0.0007686900000000, 0.0004925700000000, -0.0010221300000000 ] - [ 0.0132128100000000, 0.0006291600000000, -0.0245776000000000 ]- atom: 36 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000742600000000, -0.0023274800000000, 0.0015394000000000 ] - [ -0.0073810700000000, -0.0011220600000000, 0.0009429000000000 ] - [ -0.0040289900000000, 0.0009216100000000, 0.0013913700000000 ] - [ 0.0074180200000000, 0.0030760100000000, -0.0017430900000000 ] - [ 0.0029385400000000, 0.0014919200000000, 0.0002682000000000 ] - [ 0.0022519700000000, 0.0033314000000000, -0.0017027900000000 ] - [ -0.0005590600000000, -0.0033455500000000, -0.0013578800000000 ] - [ -0.0032448600000000, 0.0004922200000000, 0.0016484400000000 ] - [ 0.0049301500000000, -0.0007681300000000, -0.0013221000000000 ] - [ 0.0003883600000000, 0.0002181800000000, 0.0003341100000000 ] - [ -0.0010962400000000, 0.0001868300000000, 0.0000242800000000 ] - [ -0.0013983400000000, 0.0002223000000000, 0.0001962900000000 ] - [ -0.0039995600000000, -0.0023737600000000, 0.0016624100000000 ] - [ 0.0029459400000000, 0.0030542800000000, -0.0006436300000000 ] - [ 0.0113186300000000, -0.0013858900000000, -0.0011144900000000 ] - [ -0.0014703400000000, 0.0004609500000000, -0.0015848600000000 ] - [ 0.0013749400000000, -0.0011474000000000, -0.0003159100000000 ] - [ 0.0662747100000000, -0.0435749500000000, -0.0159152600000000 ] - [ -0.0015594300000000, -0.0001379600000000, 0.0002115100000000 ] - [ -0.0013880100000000, -0.0020135600000000, 0.0007666500000000 ] - [ 0.0464071200000000, 0.0225498100000000, 0.0361058400000000 ] - [ -0.0066882400000000, 0.0012832300000000, -0.0044680600000000 ] - [ -0.0012855100000000, -0.0001260700000000, 0.0001557800000000 ] - [ -0.0029045400000000, 0.0006561100000000, 0.0019826900000000 ] - [ -0.0006741800000000, 0.0009988000000000, -0.0010579800000000 ] - [ 0.0002591900000000, 0.0002336600000000, -0.0002681900000000 ] - [ 0.0005609000000000, -0.0011889000000000, -0.0001939500000000 ] - [ -0.0007154400000000, 0.0000318900000000, -0.0001578600000000 ] - [ 0.0012084100000000, 0.0000292100000000, -0.0000584700000000 ] - [ 0.0004985200000000, -0.0000074400000000, -0.0009378400000000 ] - [ -0.0022666000000000, 0.0006695700000000, -0.0032711400000000 ] - [ -0.0011977400000000, -0.0002103300000000, -0.0002956900000000 ] - [ -0.0063257000000000, 0.0065248600000000, 0.0025069900000000 ] - [ 0.0086678000000000, -0.0000796200000000, 0.0027042900000000 ] - [ 0.0011126700000000, 0.0000391000000000, 0.0003010600000000 ] - [ -0.1382694400000000, 0.0274034100000000, -0.0101253800000000 ] - [ 0.0005886900000000, 0.0043041300000000, 0.0012288600000000 ] - [ 0.0014121500000000, 0.0004390100000000, -0.0000086200000000 ] - [ 0.0126462000000000, -0.0143224900000000, 0.0020718800000000 ] - [ 0.0012962400000000, -0.0000145900000000, -0.0001725400000000 ] - [ 0.0034442500000000, 0.0041486900000000, 0.0147934100000000 ] - [ -0.0040884400000000, -0.0055789300000000, -0.0121624600000000 ] - [ 0.0003956600000000, 0.0008307900000000, -0.0006035400000000 ] - [ 0.0021890700000000, -0.0013655300000000, 0.0022493700000000 ] - [ -0.0020461700000000, -0.0009134800000000, 0.0005079100000000 ] - [ 0.0009779700000000, -0.0009443800000000, -0.0003415100000000 ] - [ 0.0000018100000000, -0.0005223400000000, 0.0003840100000000 ] - [ 0.0008724800000000, -0.0002150200000000, -0.0004215300000000 ] - [ -0.0000829400000000, 0.0007355100000000, -0.0006647100000000 ] - [ -0.0000080800000000, -0.0000833400000000, 0.0003620900000000 ] - [ 0.0006664000000000, -0.0002529800000000, 0.0005032700000000 ] - [ 0.0004579600000000, 0.0002445200000000, -0.0001246400000000 ] - [ -0.0006381700000000, -0.0004924100000000, 0.0001056400000000 ] - [ 0.0006123800000000, 0.0000756400000000, 0.0013497600000000 ] - [ -0.0011532700000000, -0.0006584500000000, 0.0003819700000000 ] - [ 0.0008202200000000, 0.0005738600000000, -0.0001830800000000 ] - [ 0.0012254400000000, 0.0000941400000000, 0.0009140100000000 ] - [ -0.0008452300000000, -0.0000923800000000, 0.0010755200000000 ] - [ 0.0015396100000000, -0.0081582700000000, -0.0168497300000000 ] - [ 0.0020408300000000, -0.0004416800000000, 0.0013004600000000 ] - [ 0.0018485800000000, -0.0025267500000000, 0.0001775000000000 ] - [ -0.0011611700000000, 0.0003939000000000, -0.0007682300000000 ] - [ 0.0009647900000000, 0.0000158800000000, 0.0001720200000000 ] - [ 0.0000688100000000, -0.0002501300000000, -0.0001865800000000 ] - [ -0.0013269900000000, 0.0010991100000000, -0.0009534600000000 ] - [ -0.0043684900000000, 0.0075735400000000, 0.0031384200000000 ] - [ 0.0009401800000000, -0.0002956000000000, -0.0005728700000000 ] - [ 0.0039350300000000, 0.0006330800000000, -0.0001005500000000 ] - [ 0.0054542000000000, 0.0021719200000000, -0.0027690100000000 ] - [ 0.0016831100000000, -0.0010461100000000, -0.0016858600000000 ] - [ -0.0006295400000000, -0.0003216800000000, -0.0010190000000000 ] - [ -0.0021740200000000, 0.0002207600000000, 0.0009710400000000 ] - [ -0.0013238800000000, 0.0008874200000000, 0.0001196000000000 ] - [ -0.0000776700000000, 0.0000941400000000, 0.0006251200000000 ] - [ 0.0007155400000000, -0.0003443900000000, 0.0007137400000000 ] - [ 0.0010981500000000, 0.0002386500000000, 0.0002346900000000 ]- atom: 36 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000988600000000, 0.0022789500000000, -0.0019747600000000 ] - [ 0.0069621000000000, 0.0007768300000000, -0.0008300700000000 ] - [ 0.0043852600000000, -0.0009468900000000, -0.0010440800000000 ] - [ -0.0074452700000000, -0.0036800500000000, 0.0023081300000000 ] - [ -0.0035572800000000, -0.0015257400000000, -0.0005812800000000 ] - [ -0.0025840900000000, -0.0033207000000000, 0.0013422500000000 ] - [ 0.0009984900000000, 0.0029974800000000, 0.0012716000000000 ] - [ 0.0034403900000000, -0.0005594600000000, -0.0012512900000000 ] - [ -0.0047274700000000, 0.0008159600000000, 0.0009223000000000 ] - [ 0.0000293500000000, 0.0001326600000000, -0.0002325100000000 ] - [ 0.0007491600000000, -0.0001786800000000, 0.0003372600000000 ] - [ 0.0008044000000000, -0.0001579000000000, 0.0001105000000000 ] - [ 0.0046166400000000, 0.0024437900000000, -0.0019712800000000 ] - [ -0.0026100800000000, -0.0030587300000000, 0.0002776400000000 ] - [ -0.0117412700000000, 0.0017130600000000, 0.0009782400000000 ] - [ 0.0012797200000000, -0.0003990600000000, 0.0020118800000000 ] - [ -0.0011803200000000, 0.0016363000000000, 0.0009453100000000 ] - [ -0.0648407700000000, 0.0406983900000000, 0.0145697100000000 ] - [ 0.0014800100000000, 0.0004182900000000, -0.0001531800000000 ] - [ 0.0013164400000000, 0.0022957300000000, -0.0005016700000000 ] - [ -0.0468647500000000, -0.0221897900000000, -0.0362632400000000 ] - [ 0.0067906700000000, -0.0010306200000000, 0.0043727900000000 ] - [ 0.0009472500000000, -0.0002199600000000, 0.0000692200000000 ] - [ 0.0026006600000000, -0.0001572200000000, -0.0025827900000000 ] - [ 0.0004447100000000, -0.0015161900000000, 0.0016601200000000 ] - [ -0.0005902500000000, 0.0001242200000000, 0.0000425100000000 ] - [ -0.0004793100000000, 0.0009114800000000, 0.0002608800000000 ] - [ 0.0007882300000000, -0.0002922700000000, 0.0004362600000000 ] - [ -0.0012789700000000, -0.0002906900000000, -0.0002156800000000 ] - [ -0.0005905600000000, -0.0002641700000000, 0.0008746600000000 ] - [ 0.0026039400000000, -0.0003197500000000, 0.0035264800000000 ] - [ 0.0014394700000000, -0.0003121100000000, -0.0003105100000000 ] - [ 0.0062209700000000, -0.0065828000000000, -0.0028579000000000 ] - [ -0.0087850200000000, 0.0000587700000000, -0.0029337900000000 ] - [ -0.0014083500000000, 0.0000395700000000, 0.0002958200000000 ] - [ 0.1377189600000000, -0.0238891100000000, 0.0106406600000000 ] - [ 0.0002978300000000, -0.0042981200000000, -0.0013927300000000 ] - [ -0.0015484300000000, -0.0003473400000000, -0.0004262200000000 ] - [ -0.0124942700000000, 0.0141420600000000, -0.0020551600000000 ] - [ -0.0013337900000000, 0.0000364100000000, 0.0002112900000000 ] - [ -0.0033056500000000, -0.0040127900000000, -0.0142226900000000 ] - [ 0.0032653500000000, 0.0056046900000000, 0.0122878200000000 ] - [ 0.0001873400000000, -0.0005630200000000, 0.0008199200000000 ] - [ -0.0019078800000000, 0.0014452700000000, -0.0028367800000000 ] - [ 0.0021090300000000, 0.0008724400000000, -0.0003042900000000 ] - [ -0.0008107700000000, 0.0007976600000000, 0.0007077800000000 ] - [ 0.0001433100000000, 0.0006577300000000, -0.0007504200000000 ] - [ -0.0008037500000000, 0.0002383800000000, 0.0002118800000000 ] - [ 0.0003808000000000, -0.0008039700000000, 0.0012499200000000 ] - [ 0.0005839300000000, -0.0001956600000000, -0.0005740700000000 ] - [ -0.0015459600000000, 0.0001992200000000, -0.0006462100000000 ] - [ -0.0003203100000000, -0.0003438300000000, -0.0003107400000000 ] - [ 0.0006041800000000, 0.0004685500000000, -0.0001392400000000 ] - [ -0.0005644600000000, -0.0000935900000000, -0.0013270000000000 ] - [ 0.0010213400000000, 0.0005541400000000, 0.0000568600000000 ] - [ 0.0000500200000000, -0.0006246000000000, 0.0003241200000000 ] - [ -0.0018074700000000, -0.0003696100000000, -0.0007165400000000 ] - [ 0.0005685400000000, 0.0000276800000000, -0.0016748400000000 ] - [ -0.0016463100000000, 0.0081504300000000, 0.0169728600000000 ] - [ -0.0021961200000000, 0.0005858100000000, -0.0009421400000000 ] - [ -0.0018306400000000, 0.0026582200000000, -0.0001337600000000 ] - [ 0.0011392200000000, -0.0002813800000000, 0.0007236600000000 ] - [ -0.0009951800000000, -0.0001242800000000, -0.0001223500000000 ] - [ -0.0000432700000000, 0.0001390200000000, 0.0001368600000000 ] - [ 0.0017156500000000, -0.0012859300000000, 0.0006525600000000 ] - [ 0.0045195900000000, -0.0078248400000000, -0.0032662900000000 ] - [ -0.0007261700000000, 0.0000159500000000, 0.0002575000000000 ] - [ -0.0041626500000000, -0.0008955900000000, 0.0004236600000000 ] - [ -0.0057136000000000, -0.0023831900000000, 0.0028948300000000 ] - [ -0.0020542000000000, 0.0008777800000000, 0.0020036500000000 ] - [ 0.0002426400000000, 0.0005083900000000, 0.0007249700000000 ] - [ 0.0019534000000000, -0.0000278300000000, -0.0010743200000000 ] - [ 0.0011070700000000, -0.0006136000000000, -0.0004331000000000 ] - [ 0.0003001700000000, 0.0001757600000000, -0.0003110900000000 ] - [ -0.0004942700000000, 0.0005378400000000, -0.0006148200000000 ] - [ -0.0007185200000000, -0.0000538000000000, 0.0000644700000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0036978100000000, -0.0076748000000000, 0.0056665800000000 ] - [ 0.0011654400000000, -0.0002188300000000, -0.0009049400000000 ] - [ 0.0008754400000000, 0.0031950000000000, 0.0004836900000000 ] - [ -0.0024437400000000, 0.0140698900000000, 0.0011637800000000 ] - [ 0.0034465200000000, -0.0066349700000000, -0.0015537900000000 ] - [ 0.0001775800000000, -0.0049019300000000, 0.0028070900000000 ] - [ -0.0037973500000000, -0.0017547900000000, -0.0043333500000000 ] - [ 0.0001348300000000, 0.0011501000000000, 0.0017361100000000 ] - [ -0.0012473500000000, 0.0036607400000000, -0.0023781400000000 ] - [ -0.0000593900000000, -0.0005809200000000, -0.0001677300000000 ] - [ 0.0003305900000000, -0.0005703800000000, -0.0004101500000000 ] - [ -0.0004027100000000, -0.0009532200000000, -0.0002411500000000 ] - [ 0.0012462300000000, 0.0021860100000000, -0.0012500000000000 ] - [ 0.0009338400000000, 0.0004154900000000, -0.0065747200000000 ] - [ -0.0010331200000000, 0.0118870700000000, 0.0020989400000000 ] - [ -0.0011711500000000, -0.0025952900000000, 0.0002668300000000 ] - [ -0.0045995300000000, -0.0105998300000000, 0.0038826100000000 ] - [ -0.0462208300000000, 0.0928488100000000, 0.0264884400000000 ] - [ -0.0012246900000000, -0.0014941000000000, 0.0003098000000000 ] - [ -0.0009062800000000, -0.0026704100000000, 0.0015980100000000 ] - [ 0.0280551600000000, 0.0861264700000000, 0.0773178100000000 ] - [ -0.0006316300000000, 0.0072136000000000, 0.0059844300000000 ] - [ 0.0000858900000000, -0.0015214300000000, -0.0000686600000000 ] - [ 0.0074942400000000, 0.0021362300000000, -0.0015326600000000 ] - [ -0.0001561600000000, -0.0010749200000000, 0.0006232000000000 ] - [ -0.0001161700000000, -0.0012587600000000, -0.0013967100000000 ] - [ 0.0002374000000000, 0.0013640300000000, -0.0007946700000000 ] - [ 0.0004307400000000, -0.0005242900000000, -0.0005731500000000 ] - [ -0.0006216500000000, -0.0000640800000000, -0.0001506600000000 ] - [ 0.0014529900000000, -0.0032144300000000, -0.0016106500000000 ] - [ 0.0004174700000000, 0.0016231600000000, -0.0025336700000000 ] - [ -0.0007773100000000, 0.0006881500000000, 0.0002030700000000 ] - [ 0.0018597800000000, 0.0333162200000000, 0.0118658700000000 ] - [ 0.0031225800000000, -0.0039079700000000, 0.0028037200000000 ] - [ 0.0011452900000000, 0.0002136700000000, 0.0000622800000000 ] - [ 0.0229074100000000, -0.2518555900000000, -0.1573601400000000 ] - [ 0.0028709600000000, 0.0036372500000000, -0.0006819300000000 ] - [ 0.0008817700000000, 0.0019976500000000, -0.0004150900000000 ] - [ -0.0121092700000000, 0.0040546900000000, -0.0025710800000000 ] - [ 0.0005737600000000, 0.0003443800000000, -0.0003739200000000 ] - [ 0.0029136200000000, -0.0058799000000000, 0.0030276100000000 ] - [ -0.0046711400000000, 0.0012160200000000, 0.0158221700000000 ] - [ -0.0004084400000000, 0.0021817300000000, -0.0006469000000000 ] - [ 0.0003527000000000, -0.0007008300000000, -0.0020700700000000 ] - [ 0.0005712000000000, 0.0032294700000000, 0.0016468900000000 ] - [ -0.0019370400000000, 0.0009351900000000, 0.0008985600000000 ] - [ 0.0003320800000000, 0.0012188300000000, -0.0001863300000000 ] - [ -0.0000858800000000, 0.0007702900000000, 0.0002007300000000 ] - [ -0.0016475700000000, -0.0015188700000000, 0.0023156400000000 ] - [ 0.0003444600000000, 0.0007209500000000, 0.0005476400000000 ] - [ -0.0004827300000000, 0.0004368800000000, -0.0000957400000000 ] - [ -0.0003963200000000, -0.0006495300000000, -0.0001675300000000 ] - [ -0.0002892000000000, 0.0013919400000000, 0.0010738300000000 ] - [ -0.0014418000000000, -0.0011017100000000, 0.0010456300000000 ] - [ -0.0006451100000000, 0.0017258200000000, -0.0010791900000000 ] - [ 0.0015580900000000, -0.0009838300000000, -0.0005220200000000 ] - [ -0.0005231800000000, -0.0004245200000000, 0.0012811100000000 ] - [ 0.0017218500000000, 0.0053754000000000, 0.0028536200000000 ] - [ -0.0059124700000000, -0.0042684900000000, 0.0093577900000000 ] - [ 0.0002743300000000, -0.0015577000000000, 0.0004188200000000 ] - [ -0.0031426800000000, 0.0028623200000000, -0.0004969900000000 ] - [ -0.0002799300000000, 0.0001393700000000, -0.0013668800000000 ] - [ 0.0001453800000000, -0.0005564800000000, 0.0003937100000000 ] - [ -0.0001295300000000, 0.0011189000000000, 0.0000544600000000 ] - [ -0.0008344300000000, 0.0056079300000000, -0.0022704400000000 ] - [ 0.0111501800000000, 0.0232441200000000, 0.0127680900000000 ] - [ 0.0010708200000000, 0.0022058100000000, -0.0001428700000000 ] - [ -0.0006084700000000, -0.0023026600000000, -0.0009797400000000 ] - [ 0.0032387100000000, 0.0019956900000000, -0.0024481400000000 ] - [ -0.0013822100000000, -0.0026232600000000, -0.0012599200000000 ] - [ 0.0000362700000000, -0.0007590000000000, 0.0009280200000000 ] - [ 0.0010997600000000, -0.0001532900000000, -0.0000901500000000 ] - [ 0.0003307200000000, -0.0032137200000000, 0.0004708900000000 ] - [ 0.0005145000000000, 0.0014468300000000, 0.0009460600000000 ] - [ 0.0000861400000000, 0.0003936300000000, 0.0002132100000000 ] - [ 0.0004475400000000, 0.0004189900000000, 0.0000731400000000 ]- atom: 36 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034728000000000, 0.0075771300000000, -0.0060438200000000 ] - [ -0.0015734800000000, -0.0001350500000000, 0.0010097500000000 ] - [ -0.0005285000000000, -0.0031897000000000, -0.0001354900000000 ] - [ 0.0027490300000000, -0.0143560600000000, -0.0007712200000000 ] - [ -0.0040196000000000, 0.0065805300000000, 0.0012126800000000 ] - [ -0.0005333700000000, 0.0048814300000000, -0.0031730800000000 ] - [ 0.0042094600000000, 0.0014234400000000, 0.0041972000000000 ] - [ 0.0000609600000000, -0.0012172300000000, -0.0013267200000000 ] - [ 0.0014289800000000, -0.0036183300000000, 0.0019775700000000 ] - [ 0.0004836500000000, 0.0009290200000000, 0.0002723400000000 ] - [ -0.0006776000000000, 0.0005871600000000, 0.0007706200000000 ] - [ -0.0001944400000000, 0.0010134100000000, 0.0005484800000000 ] - [ -0.0006128700000000, -0.0020975400000000, 0.0009322000000000 ] - [ -0.0006124000000000, -0.0004567000000000, 0.0062499900000000 ] - [ 0.0006241600000000, -0.0115663900000000, -0.0021867900000000 ] - [ 0.0009863200000000, 0.0026510500000000, 0.0001535800000000 ] - [ 0.0048495900000000, 0.0111238400000000, -0.0032833100000000 ] - [ 0.0503312000000000, -0.0971787700000000, -0.0289261500000000 ] - [ 0.0011330500000000, 0.0017675300000000, -0.0002506800000000 ] - [ 0.0008328000000000, 0.0029373000000000, -0.0013266200000000 ] - [ -0.0266566300000000, -0.0845447200000000, -0.0741232100000000 ] - [ 0.0007451400000000, -0.0069646600000000, -0.0060489200000000 ] - [ -0.0004251900000000, 0.0011746400000000, 0.0002918700000000 ] - [ -0.0077724100000000, -0.0016233500000000, 0.0009383600000000 ] - [ -0.0000775000000000, 0.0005469000000000, -0.0000131300000000 ] - [ -0.0002220300000000, 0.0016138400000000, 0.0011693600000000 ] - [ -0.0001500700000000, -0.0016471800000000, 0.0008592800000000 ] - [ -0.0003543200000000, 0.0002560700000000, 0.0008476900000000 ] - [ 0.0005472200000000, -0.0001801500000000, -0.0001140500000000 ] - [ -0.0015413400000000, 0.0029439600000000, 0.0015563800000000 ] - [ -0.0000856500000000, -0.0012668900000000, 0.0027684500000000 ] - [ 0.0010118800000000, -0.0011985100000000, -0.0008068200000000 ] - [ -0.0020192400000000, -0.0339774000000000, -0.0125103600000000 ] - [ -0.0031957800000000, 0.0038941900000000, -0.0030272500000000 ] - [ -0.0014260600000000, -0.0001408000000000, 0.0005334400000000 ] - [ -0.0284060500000000, 0.2552816600000000, 0.1557540700000000 ] - [ -0.0020066700000000, -0.0035774500000000, 0.0005461900000000 ] - [ -0.0010180200000000, -0.0018943300000000, -0.0000203800000000 ] - [ 0.0122206200000000, -0.0040197100000000, 0.0025324600000000 ] - [ -0.0006054200000000, -0.0003249600000000, 0.0004115200000000 ] - [ -0.0028160300000000, 0.0059354900000000, -0.0026211400000000 ] - [ 0.0037960300000000, -0.0012621400000000, -0.0156256300000000 ] - [ 0.0009855100000000, -0.0019067000000000, 0.0008616700000000 ] - [ -0.0000702900000000, 0.0007854800000000, 0.0014688200000000 ] - [ -0.0005050600000000, -0.0032532000000000, -0.0014301800000000 ] - [ 0.0020983200000000, -0.0010877100000000, -0.0005294900000000 ] - [ -0.0001815600000000, -0.0010757500000000, -0.0001810300000000 ] - [ 0.0001540900000000, -0.0007469500000000, -0.0004093600000000 ] - [ 0.0019399800000000, 0.0014450100000000, -0.0017203300000000 ] - [ 0.0002323100000000, -0.0010014200000000, -0.0007556600000000 ] - [ -0.0003962700000000, -0.0004845700000000, -0.0000492800000000 ] - [ 0.0005301000000000, 0.0005532000000000, -0.0002681300000000 ] - [ 0.0002536300000000, -0.0014115600000000, -0.0011094700000000 ] - [ 0.0014852600000000, 0.0010829000000000, -0.0010121600000000 ] - [ 0.0005100000000000, -0.0018347600000000, 0.0015008400000000 ] - [ -0.0006765700000000, 0.0009210100000000, 0.0006532900000000 ] - [ -0.0000597000000000, 0.0001501500000000, -0.0010724600000000 ] - [ -0.0020247700000000, -0.0054715400000000, -0.0034711700000000 ] - [ 0.0058174200000000, 0.0043993100000000, -0.0090643000000000 ] - [ -0.0004273100000000, 0.0016899700000000, -0.0000574700000000 ] - [ 0.0031448300000000, -0.0027347400000000, 0.0005408000000000 ] - [ 0.0002511000000000, -0.0000258500000000, 0.0013226200000000 ] - [ -0.0001777300000000, 0.0004438200000000, -0.0003446600000000 ] - [ 0.0001605600000000, -0.0012216500000000, -0.0001036600000000 ] - [ 0.0012151700000000, -0.0058031800000000, 0.0019818700000000 ] - [ -0.0107372700000000, -0.0230673700000000, -0.0126600000000000 ] - [ -0.0008425600000000, -0.0024664900000000, -0.0001677900000000 ] - [ 0.0003767300000000, 0.0020371100000000, 0.0013001800000000 ] - [ -0.0034817500000000, -0.0021985900000000, 0.0025652400000000 ] - [ 0.0010073800000000, 0.0024430800000000, 0.0015660600000000 ] - [ -0.0004150900000000, 0.0009559300000000, -0.0012207700000000 ] - [ -0.0013351900000000, 0.0003359800000000, -0.0000103400000000 ] - [ -0.0005486600000000, 0.0034845400000000, -0.0007943600000000 ] - [ -0.0003007000000000, -0.0011827900000000, -0.0006388800000000 ] - [ 0.0001329100000000, -0.0001966000000000, -0.0001138700000000 ] - [ -0.0000670200000000, -0.0002366200000000, 0.0002247400000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001081500000000, 0.0003865800000000, 0.0049205400000000 ] - [ -0.0002811500000000, -0.0006253300000000, 0.0024527900000000 ] - [ 0.0000316500000000, -0.0009217300000000, 0.0027137700000000 ] - [ -0.0008915600000000, -0.0003843900000000, 0.0114403000000000 ] - [ 0.0009817200000000, -0.0057928600000000, 0.0023061400000000 ] - [ -0.0000339500000000, 0.0006475000000000, 0.0006149200000000 ] - [ -0.0018738000000000, -0.0047687700000000, -0.0016652200000000 ] - [ -0.0000209100000000, 0.0006656400000000, -0.0015274300000000 ] - [ -0.0006757700000000, 0.0032388700000000, -0.0123489300000000 ] - [ 0.0000715200000000, -0.0001321500000000, -0.0016356100000000 ] - [ -0.0004814900000000, 0.0004158000000000, -0.0026586100000000 ] - [ 0.0001037800000000, 0.0001004100000000, -0.0009462700000000 ] - [ 0.0075663600000000, 0.0034270000000000, -0.0040322100000000 ] - [ -0.0018743000000000, -0.0060829100000000, -0.0038297400000000 ] - [ -0.0004265300000000, -0.0004478200000000, 0.0071677100000000 ] - [ -0.0008453900000000, 0.0001768700000000, 0.0009404400000000 ] - [ -0.0032749000000000, -0.0031598200000000, 0.0028753600000000 ] - [ -0.0236059600000000, 0.0314645500000000, 0.0481239800000000 ] - [ -0.0004501400000000, 0.0002417800000000, 0.0013607000000000 ] - [ -0.0001792100000000, 0.0002904200000000, 0.0011986400000000 ] - [ 0.0413817000000000, 0.0767518100000000, 0.1398295600000000 ] - [ -0.0063079800000000, 0.0077717100000000, 0.0021007800000000 ] - [ 0.0008448900000000, -0.0015782200000000, -0.0004095700000000 ] - [ 0.0113188400000000, 0.0025655700000000, -0.0056357000000000 ] - [ 0.0007020400000000, -0.0008501600000000, -0.0023887400000000 ] - [ 0.0000301500000000, -0.0000995800000000, -0.0029756100000000 ] - [ -0.0019145000000000, 0.0004509000000000, -0.0045642400000000 ] - [ -0.0000550700000000, -0.0008496800000000, -0.0009374900000000 ] - [ 0.0016733200000000, 0.0019954700000000, -0.0025627900000000 ] - [ -0.0018923900000000, 0.0011994000000000, -0.0015249800000000 ] - [ -0.0007809200000000, -0.0004902000000000, 0.0032784500000000 ] - [ 0.0014830200000000, 0.0008589100000000, 0.0010095300000000 ] - [ 0.0023719400000000, 0.0152514100000000, -0.0045106800000000 ] - [ -0.0004199500000000, 0.0019102400000000, -0.0035311000000000 ] - [ -0.0003193000000000, -0.0003127600000000, -0.0012445400000000 ] - [ -0.0121836000000000, -0.1589915200000000, -0.2463129200000000 ] - [ 0.0020254600000000, -0.0009416400000000, -0.0019215600000000 ] - [ 0.0001814400000000, -0.0000489900000000, -0.0010027900000000 ] - [ 0.0052849000000000, -0.0045789900000000, -0.0059063700000000 ] - [ 0.0002954000000000, 0.0003509200000000, -0.0007104100000000 ] - [ 0.0118866600000000, 0.0044118100000000, 0.0127124600000000 ] - [ -0.0078055200000000, 0.0140003300000000, 0.0201460200000000 ] - [ -0.0004242200000000, 0.0008979100000000, 0.0001412400000000 ] - [ 0.0011042000000000, -0.0020401200000000, 0.0012021100000000 ] - [ 0.0003899000000000, 0.0018540500000000, 0.0014652800000000 ] - [ -0.0036133100000000, 0.0020487200000000, 0.0019632500000000 ] - [ 0.0001796100000000, 0.0002274300000000, 0.0012432500000000 ] - [ -0.0004250800000000, 0.0006760300000000, 0.0009915700000000 ] - [ -0.0017384500000000, -0.0018537100000000, 0.0056286800000000 ] - [ -0.0001763900000000, -0.0007857800000000, 0.0026439700000000 ] - [ -0.0002592900000000, 0.0001277500000000, 0.0011364200000000 ] - [ 0.0005753300000000, 0.0001891300000000, 0.0013380600000000 ] - [ 0.0001646000000000, 0.0004547600000000, 0.0023270500000000 ] - [ 0.0044496300000000, 0.0006979700000000, 0.0020124500000000 ] - [ -0.0014240700000000, -0.0044926200000000, 0.0011449700000000 ] - [ -0.0007412100000000, -0.0021176300000000, -0.0003019100000000 ] - [ -0.0011064900000000, 0.0010335100000000, -0.0006994400000000 ] - [ 0.0016340100000000, 0.0013176700000000, -0.0003677400000000 ] - [ -0.0215562600000000, 0.0161018500000000, 0.0216897500000000 ] - [ -0.0012624900000000, -0.0003808400000000, -0.0019064700000000 ] - [ 0.0005422200000000, -0.0005334500000000, -0.0016451000000000 ] - [ -0.0004004100000000, -0.0009241700000000, 0.0007957900000000 ] - [ 0.0000956200000000, -0.0003300500000000, 0.0018126200000000 ] - [ -0.0005398000000000, 0.0008413700000000, -0.0003525200000000 ] - [ 0.0003415500000000, 0.0025290300000000, -0.0025123900000000 ] - [ 0.0032181400000000, 0.0069645500000000, -0.0046710600000000 ] - [ 0.0005314900000000, 0.0002383800000000, -0.0013847600000000 ] - [ 0.0020197600000000, -0.0010015400000000, -0.0009716500000000 ] - [ -0.0002457200000000, -0.0005046800000000, -0.0001608600000000 ] - [ -0.0028891100000000, -0.0010148500000000, 0.0002471200000000 ] - [ -0.0000559900000000, 0.0004752000000000, 0.0039662500000000 ] - [ -0.0027284200000000, -0.0004924500000000, 0.0061405000000000 ] - [ 0.0016844200000000, 0.0020069500000000, 0.0047803200000000 ] - [ 0.0011849800000000, 0.0002250100000000, 0.0010390600000000 ] - [ 0.0001387900000000, 0.0002510600000000, 0.0005170400000000 ] - [ -0.0004161900000000, -0.0002028100000000, 0.0003385500000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002924100000000, -0.0004414400000000, -0.0053731500000000 ] - [ -0.0001145800000000, 0.0002826900000000, -0.0023722900000000 ] - [ 0.0003152600000000, 0.0009302400000000, -0.0023539500000000 ] - [ 0.0013969000000000, 0.0003316100000000, -0.0111331300000000 ] - [ -0.0016011900000000, 0.0057024500000000, -0.0025927700000000 ] - [ -0.0003242200000000, -0.0006852200000000, -0.0009388800000000 ] - [ 0.0023060500000000, 0.0044047900000000, 0.0015869900000000 ] - [ 0.0002178100000000, -0.0007155700000000, 0.0019637300000000 ] - [ 0.0008512900000000, -0.0031494200000000, 0.0119328600000000 ] - [ 0.0003527500000000, 0.0004823100000000, 0.0017403500000000 ] - [ 0.0001516800000000, -0.0004284300000000, 0.0030161600000000 ] - [ -0.0007000100000000, -0.0000444900000000, 0.0012497900000000 ] - [ -0.0069707100000000, -0.0033549900000000, 0.0037100100000000 ] - [ 0.0022274400000000, 0.0061132500000000, 0.0034315300000000 ] - [ -0.0002599900000000, 0.0011557800000000, -0.0083877100000000 ] - [ 0.0006496500000000, -0.0001241300000000, -0.0005396800000000 ] - [ 0.0034866600000000, 0.0036056500000000, -0.0022470300000000 ] - [ 0.0244159200000000, -0.0325608800000000, -0.0482674300000000 ] - [ 0.0003634500000000, 0.0000205100000000, -0.0012945200000000 ] - [ 0.0001069500000000, -0.0000483200000000, -0.0009143100000000 ] - [ -0.0388251400000000, -0.0712121900000000, -0.1345350200000000 ] - [ 0.0064043400000000, -0.0074341000000000, -0.0020786500000000 ] - [ -0.0011753100000000, 0.0012143500000000, 0.0006434300000000 ] - [ -0.0115097300000000, -0.0020350600000000, 0.0050404900000000 ] - [ -0.0009419700000000, 0.0003306800000000, 0.0030136900000000 ] - [ -0.0003638600000000, 0.0004464800000000, 0.0027527800000000 ] - [ 0.0020211300000000, -0.0007017800000000, 0.0046409700000000 ] - [ 0.0001361500000000, 0.0005915300000000, 0.0012083500000000 ] - [ -0.0017745100000000, -0.0022805300000000, 0.0022905700000000 ] - [ 0.0018235500000000, -0.0015029900000000, 0.0014543500000000 ] - [ 0.0011312700000000, 0.0008557700000000, -0.0030931400000000 ] - [ -0.0012535000000000, -0.0013784300000000, -0.0016283400000000 ] - [ -0.0024864900000000, -0.0153227400000000, 0.0042728100000000 ] - [ 0.0003665900000000, -0.0019583800000000, 0.0033506700000000 ] - [ 0.0000327300000000, 0.0003907300000000, 0.0018478400000000 ] - [ 0.0086462000000000, 0.1541298900000000, 0.2413017300000000 ] - [ -0.0011378000000000, 0.0010107800000000, 0.0017764200000000 ] - [ -0.0003141800000000, 0.0001622000000000, 0.0005670300000000 ] - [ -0.0053782100000000, 0.0046960400000000, 0.0058384700000000 ] - [ -0.0003334300000000, -0.0003252000000000, 0.0007370600000000 ] - [ -0.0115625800000000, -0.0042463100000000, -0.0121783200000000 ] - [ 0.0068441500000000, -0.0137126600000000, -0.0197202200000000 ] - [ 0.0009989700000000, -0.0006108300000000, 0.0000599000000000 ] - [ -0.0008186600000000, 0.0021109000000000, -0.0018286000000000 ] - [ -0.0003150800000000, -0.0018673600000000, -0.0012683400000000 ] - [ 0.0037417000000000, -0.0021750500000000, -0.0015977400000000 ] - [ -0.0000310000000000, -0.0000831900000000, -0.0016195800000000 ] - [ 0.0004875500000000, -0.0006414600000000, -0.0012007300000000 ] - [ 0.0020072800000000, 0.0017736700000000, -0.0050364800000000 ] - [ 0.0007594700000000, 0.0005179000000000, -0.0028608300000000 ] - [ -0.0006208300000000, -0.0001786700000000, -0.0012852600000000 ] - [ -0.0004523900000000, -0.0003015700000000, -0.0017784600000000 ] - [ -0.0002004400000000, -0.0004693500000000, -0.0023599100000000 ] - [ -0.0044642600000000, -0.0007338200000000, -0.0019713500000000 ] - [ 0.0013066000000000, 0.0044453300000000, -0.0007025100000000 ] - [ 0.0016282100000000, 0.0020725700000000, 0.0004581900000000 ] - [ 0.0005241600000000, -0.0013199800000000, 0.0009265000000000 ] - [ -0.0019174400000000, -0.0013595600000000, -0.0002044900000000 ] - [ 0.0217518600000000, -0.0162455200000000, -0.0216317600000000 ] - [ 0.0011152900000000, 0.0005165700000000, 0.0022901400000000 ] - [ -0.0005151600000000, 0.0006477400000000, 0.0017010300000000 ] - [ 0.0003655600000000, 0.0010228600000000, -0.0008484200000000 ] - [ -0.0001234100000000, 0.0002175300000000, -0.0017671000000000 ] - [ 0.0005685300000000, -0.0009505200000000, 0.0003103000000000 ] - [ 0.0000417500000000, -0.0027038100000000, 0.0022070800000000 ] - [ -0.0029929500000000, -0.0072277600000000, 0.0044820300000000 ] - [ -0.0003141100000000, -0.0004994700000000, 0.0010672200000000 ] - [ -0.0022506600000000, 0.0007125800000000, 0.0012701900000000 ] - [ 0.0000527200000000, 0.0003305900000000, 0.0002392700000000 ] - [ 0.0025046700000000, 0.0008165400000000, 0.0000382500000000 ] - [ -0.0003220500000000, -0.0003024200000000, -0.0042717000000000 ] - [ 0.0025445000000000, 0.0006868800000000, -0.0062714000000000 ] - [ -0.0019030300000000, -0.0017807900000000, -0.0051098200000000 ] - [ -0.0009671700000000, 0.0000565200000000, -0.0007170300000000 ] - [ 0.0000833200000000, -0.0000612000000000, -0.0004076600000000 ] - [ 0.0007983900000000, 0.0003896800000000, -0.0000304700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0070051000000000, 0.0039990600000000, 0.0018682700000000 ] - [ -0.0096839400000000, 0.0084350300000000, -0.0028292900000000 ] - [ 0.0007389400000000, -0.0003316000000000, 0.0000377900000000 ] - [ 0.0189863300000000, -0.0014396000000000, -0.0031877200000000 ] - [ 0.0043749000000000, 0.0051950800000000, -0.0052933500000000 ] - [ -0.0065299100000000, -0.0011269000000000, -0.0046284100000000 ] - [ -0.0022077600000000, -0.0002349800000000, 0.0006221400000000 ] - [ -0.0020349100000000, 0.0032321900000000, 0.0045512900000000 ] - [ -0.0000756900000000, -0.0005336500000000, 0.0002434300000000 ] - [ 0.0030542600000000, 0.0007860200000000, 0.0024863100000000 ] - [ 0.0008347300000000, -0.0008352700000000, 0.0001109200000000 ] - [ -0.0025925000000000, 0.0002380600000000, -0.0000326700000000 ] - [ -0.0027223500000000, -0.0005785400000000, 0.0005416000000000 ] - [ -0.0020140000000000, -0.0010864200000000, 0.0054155600000000 ] - [ 0.0014079800000000, -0.0017674600000000, 0.0007219600000000 ] - [ 0.0158218200000000, 0.0008140600000000, -0.0048579700000000 ] - [ 0.1772134300000000, -0.0169953400000000, -0.0643084200000000 ] - [ -0.0070687800000000, -0.0082755200000000, -0.0046228600000000 ] - [ -0.0068229700000000, -0.0113313700000000, 0.0032560900000000 ] - [ 0.1228930200000000, 0.0201189000000000, -0.0868141000000000 ] - [ -0.0004392000000000, -0.0001563900000000, -0.0017123600000000 ] - [ -0.0018766100000000, -0.0001470600000000, -0.0008722200000000 ] - [ -0.0008960100000000, -0.0029723300000000, 0.0023020500000000 ] - [ 0.0013664500000000, -0.0002288100000000, -0.0002840800000000 ] - [ -0.0019945400000000, -0.0003450100000000, 0.0010501600000000 ] - [ -0.0015946700000000, 0.0003104000000000, 0.0000781700000000 ] - [ 0.0022118100000000, -0.0000713000000000, 0.0005761600000000 ] - [ -0.0001680200000000, 0.0008193000000000, -0.0006667600000000 ] - [ -0.0012670900000000, -0.0002535700000000, 0.0003467900000000 ] - [ 0.0015795000000000, 0.0052470200000000, 0.0044372800000000 ] - [ 0.0006224300000000, 0.0006561800000000, -0.0012714800000000 ] - [ -0.0016465500000000, -0.0016063600000000, -0.0014262500000000 ] - [ 0.0234591500000000, 0.0187160400000000, -0.0101200700000000 ] - [ -0.0037612000000000, -0.0033851700000000, -0.0006336300000000 ] - [ 0.0033184800000000, 0.0031369200000000, 0.0019562100000000 ] - [ -0.0001547600000000, 0.0025814200000000, 0.0014831900000000 ] - [ -0.4179611900000000, -0.0139967800000000, 0.2186856800000000 ] - [ 0.0370929200000000, 0.0178396800000000, -0.0065375100000000 ] - [ 0.0046915500000000, 0.0007785900000000, 0.0017276100000000 ] - [ 0.0013562000000000, 0.0028875100000000, -0.0021267400000000 ] - [ 0.0010503700000000, 0.0000164800000000, 0.0007657400000000 ] - [ -0.0011291400000000, -0.0000555400000000, 0.0006509500000000 ] - [ -0.0033322700000000, 0.0044229100000000, -0.0072782800000000 ] - [ 0.0024637800000000, 0.0004554700000000, -0.0001806800000000 ] - [ 0.0011220700000000, -0.0009370300000000, 0.0007159300000000 ] - [ -0.0014309000000000, 0.0012759400000000, 0.0000918900000000 ] - [ 0.0014017900000000, 0.0001818500000000, 0.0003159400000000 ] - [ 0.0006278000000000, 0.0004759000000000, -0.0014791500000000 ] - [ -0.0009379000000000, 0.0004296400000000, 0.0001292600000000 ] - [ 0.0013967700000000, -0.0001813600000000, -0.0002849400000000 ] - [ 0.0007821900000000, 0.0000809200000000, -0.0002680400000000 ] - [ -0.0011056700000000, -0.0005024400000000, -0.0006566900000000 ] - [ 0.0000476500000000, -0.0010595500000000, -0.0033497300000000 ] - [ -0.0013922800000000, -0.0000633500000000, 0.0002493900000000 ] - [ 0.0008145000000000, -0.0016907400000000, -0.0006206900000000 ] - [ 0.0026977800000000, -0.0000097400000000, -0.0001686900000000 ] - [ 0.0001002300000000, -0.0012563100000000, 0.0012921200000000 ] - [ 0.0024758400000000, -0.0095321200000000, -0.0188356100000000 ] - [ 0.0040692900000000, 0.0049034500000000, -0.0024426300000000 ] - [ 0.0005298800000000, 0.0003900600000000, 0.0011485100000000 ] - [ -0.0014280200000000, 0.0003517700000000, -0.0001451200000000 ] - [ -0.0001409400000000, 0.0007371500000000, 0.0012539600000000 ] - [ 0.0005278300000000, -0.0005477600000000, -0.0006267500000000 ] - [ 0.0018272500000000, -0.0001340800000000, 0.0001791400000000 ] - [ 0.0261773200000000, -0.0124181400000000, -0.0009467900000000 ] - [ 0.0007109500000000, -0.0006516300000000, 0.0010008500000000 ] - [ 0.0080878900000000, 0.0011839400000000, -0.0016888500000000 ] - [ 0.0016877600000000, -0.0007281200000000, 0.0000565800000000 ] - [ 0.0134594400000000, -0.0151402300000000, -0.0201134600000000 ] - [ -0.0018823000000000, -0.0003568700000000, 0.0006448500000000 ] - [ 0.0011257400000000, 0.0003995600000000, -0.0013419300000000 ] - [ 0.0003492000000000, 0.0001189500000000, -0.0005273500000000 ] - [ -0.0014724700000000, 0.0012445600000000, -0.0013016700000000 ] - [ -0.0032382300000000, -0.0005999300000000, -0.0000362300000000 ] - [ 0.0005831200000000, -0.0012243400000000, 0.0021609900000000 ] - [ 0.0028675600000000, 0.0023286900000000, 0.0013644100000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0067934900000000, -0.0040283000000000, -0.0022495100000000 ] - [ 0.0092772200000000, -0.0088538700000000, 0.0029365500000000 ] - [ -0.0004078800000000, 0.0003413800000000, 0.0003196900000000 ] - [ -0.0183196300000000, 0.0013202000000000, 0.0034487300000000 ] - [ -0.0049052200000000, -0.0052531500000000, 0.0049672900000000 ] - [ 0.0061627000000000, 0.0010971900000000, 0.0042271300000000 ] - [ 0.0026261300000000, -0.0001057400000000, -0.0007360700000000 ] - [ 0.0022153800000000, -0.0032866000000000, -0.0041234800000000 ] - [ 0.0002723000000000, 0.0005933300000000, -0.0006528700000000 ] - [ -0.0026175400000000, -0.0004271500000000, -0.0023540100000000 ] - [ -0.0011754600000000, 0.0008330100000000, 0.0002469500000000 ] - [ 0.0019737500000000, -0.0001673900000000, 0.0003441100000000 ] - [ 0.0033113800000000, 0.0006392900000000, -0.0008459200000000 ] - [ 0.0023604400000000, 0.0010891700000000, -0.0057376900000000 ] - [ -0.0018218200000000, 0.0021064200000000, -0.0008242200000000 ] - [ -0.0160949900000000, -0.0008780700000000, 0.0051412300000000 ] - [ -0.1669741400000000, 0.0162331600000000, 0.0597282100000000 ] - [ 0.0073977000000000, 0.0079033200000000, 0.0043873400000000 ] - [ 0.0067065700000000, 0.0116100200000000, -0.0032033200000000 ] - [ -0.1271166800000000, -0.0211419900000000, 0.0924821500000000 ] - [ 0.0005229900000000, 0.0004288400000000, 0.0014350600000000 ] - [ 0.0019588700000000, 0.0004157300000000, 0.0008062200000000 ] - [ 0.0005205600000000, 0.0025582700000000, -0.0020794500000000 ] - [ -0.0015915000000000, 0.0007462800000000, -0.0003206400000000 ] - [ 0.0017522200000000, -0.0001735000000000, -0.0004420700000000 ] - [ 0.0012639100000000, 0.0000435500000000, -0.0003101800000000 ] - [ -0.0021158500000000, -0.0002037800000000, -0.0005119600000000 ] - [ 0.0002359400000000, -0.0010756600000000, 0.0009369600000000 ] - [ 0.0011941800000000, -0.0000082800000000, -0.0006182600000000 ] - [ -0.0016618300000000, -0.0055419300000000, -0.0045173900000000 ] - [ -0.0002962100000000, -0.0002919800000000, 0.0014741400000000 ] - [ 0.0018660300000000, 0.0010886500000000, 0.0008360200000000 ] - [ -0.0233131500000000, -0.0185895500000000, 0.0095219500000000 ] - [ 0.0037371800000000, 0.0033331900000000, 0.0004336300000000 ] - [ -0.0035979600000000, -0.0030843900000000, -0.0013657700000000 ] - [ -0.0004448100000000, -0.0022963000000000, -0.0016797700000000 ] - [ 0.4127797100000000, 0.0169098300000000, -0.2187193200000000 ] - [ -0.0378269600000000, -0.0179657700000000, 0.0061783500000000 ] - [ -0.0046474700000000, -0.0007475800000000, -0.0017546000000000 ] - [ -0.0013708400000000, -0.0028754000000000, 0.0021799800000000 ] - [ -0.0009178600000000, 0.0000830000000000, -0.0003279900000000 ] - [ 0.0002432800000000, 0.0001037900000000, -0.0005055700000000 ] - [ 0.0040206500000000, -0.0040439800000000, 0.0073690800000000 ] - [ -0.0021686100000000, -0.0003759500000000, -0.0004136600000000 ] - [ -0.0010627500000000, 0.0009039700000000, -0.0004973100000000 ] - [ 0.0015727900000000, -0.0013989600000000, 0.0002751500000000 ] - [ -0.0012494000000000, -0.0000442700000000, -0.0006758400000000 ] - [ -0.0005347400000000, -0.0004335300000000, 0.0012419500000000 ] - [ 0.0012190500000000, -0.0005010300000000, 0.0004655400000000 ] - [ -0.0008161100000000, -0.0000948100000000, 0.0000768200000000 ] - [ -0.0016523100000000, -0.0001355600000000, 0.0001267000000000 ] - [ 0.0012399600000000, 0.0003963300000000, 0.0002212800000000 ] - [ -0.0000937900000000, 0.0010345100000000, 0.0033140600000000 ] - [ 0.0014237500000000, 0.0000412700000000, -0.0002135100000000 ] - [ -0.0009534100000000, 0.0015897900000000, 0.0010512500000000 ] - [ -0.0018103600000000, -0.0000471300000000, 0.0002999500000000 ] - [ -0.0006693900000000, 0.0009785500000000, -0.0010775400000000 ] - [ -0.0027810000000000, 0.0094404600000000, 0.0181364500000000 ] - [ -0.0041206500000000, -0.0048480800000000, 0.0026384100000000 ] - [ -0.0006666700000000, -0.0002579900000000, -0.0007770100000000 ] - [ 0.0014536000000000, -0.0002340200000000, 0.0001943900000000 ] - [ 0.0001020400000000, -0.0006227200000000, -0.0012986000000000 ] - [ -0.0005553600000000, 0.0004404800000000, 0.0006748300000000 ] - [ -0.0017970500000000, 0.0000248200000000, -0.0002320500000000 ] - [ -0.0253883200000000, 0.0119974600000000, 0.0006317200000000 ] - [ -0.0004946900000000, 0.0004443400000000, -0.0010942000000000 ] - [ -0.0078881000000000, -0.0014704200000000, 0.0013966200000000 ] - [ -0.0018997800000000, 0.0004634900000000, 0.0002583600000000 ] - [ -0.0137021300000000, 0.0150548700000000, 0.0204350100000000 ] - [ 0.0015105200000000, 0.0001689900000000, -0.0003538800000000 ] - [ -0.0015050700000000, -0.0002127500000000, 0.0010363300000000 ] - [ -0.0005728500000000, 0.0000733800000000, 0.0004209800000000 ] - [ 0.0012474100000000, -0.0009686300000000, 0.0009808600000000 ] - [ 0.0034520700000000, 0.0008681800000000, 0.0003443900000000 ] - [ -0.0003530900000000, 0.0014096000000000, -0.0020522100000000 ] - [ -0.0024603000000000, -0.0021219200000000, -0.0010559500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017513000000000, -0.0023961500000000, -0.0017735200000000 ] - [ 0.0068289800000000, 0.0035473200000000, 0.0012468700000000 ] - [ 0.0011239200000000, -0.0058849500000000, -0.0001606800000000 ] - [ 0.0037296700000000, 0.0084603700000000, 0.0021102300000000 ] - [ 0.0053779700000000, -0.0082633300000000, 0.0066644600000000 ] - [ 0.0000741400000000, 0.0045297200000000, 0.0010621400000000 ] - [ 0.0000745900000000, -0.0018237400000000, 0.0003135900000000 ] - [ 0.0023254300000000, -0.0008128800000000, -0.0041262300000000 ] - [ -0.0001505800000000, -0.0008296100000000, -0.0007301500000000 ] - [ 0.0010900200000000, 0.0026490400000000, 0.0006037300000000 ] - [ 0.0000415600000000, -0.0031496300000000, -0.0004872500000000 ] - [ -0.0020187800000000, 0.0011240200000000, -0.0002167200000000 ] - [ -0.0001475200000000, -0.0010049800000000, 0.0004956000000000 ] - [ 0.0007967100000000, 0.0041414000000000, 0.0029378800000000 ] - [ 0.0004848800000000, -0.0029890000000000, 0.0013926300000000 ] - [ -0.0022640600000000, 0.0089543800000000, -0.0014331400000000 ] - [ -0.0131201600000000, 0.0320397100000000, 0.0056475000000000 ] - [ -0.0040556700000000, -0.0039770100000000, -0.0009848700000000 ] - [ -0.0017058100000000, -0.0041812200000000, 0.0009512800000000 ] - [ 0.0183979500000000, 0.0333373400000000, -0.0174424100000000 ] - [ -0.0007921700000000, -0.0032584900000000, -0.0023244800000000 ] - [ 0.0004803800000000, -0.0002751600000000, -0.0012541600000000 ] - [ -0.0024199900000000, -0.0051585200000000, 0.0005855800000000 ] - [ -0.0011907900000000, -0.0033495300000000, -0.0023762900000000 ] - [ -0.0001409300000000, 0.0011196600000000, -0.0001803300000000 ] - [ 0.0008788000000000, 0.0005285300000000, 0.0001095600000000 ] - [ 0.0005605900000000, 0.0001837700000000, 0.0005870700000000 ] - [ -0.0009077900000000, 0.0032859800000000, 0.0004734000000000 ] - [ 0.0001378900000000, -0.0013494000000000, -0.0004502500000000 ] - [ 0.0017184900000000, -0.0036569800000000, -0.0024527000000000 ] - [ 0.0017043200000000, -0.0019960800000000, 0.0055440600000000 ] - [ -0.0007202900000000, -0.0033740600000000, 0.0005301200000000 ] - [ 0.0195515000000000, 0.0039005400000000, -0.0084722200000000 ] - [ -0.0085668600000000, 0.0080532100000000, -0.0041929300000000 ] - [ -0.0001019400000000, 0.0018243900000000, 0.0003180500000000 ] - [ 0.0040394100000000, 0.0037478800000000, -0.0010959900000000 ] - [ -0.0148689300000000, -0.0838637700000000, 0.0047231900000000 ] - [ 0.0121135700000000, -0.0049047900000000, -0.0025018600000000 ] - [ 0.0012807900000000, -0.0001849300000000, 0.0014811000000000 ] - [ 0.0007007800000000, 0.0022199500000000, 0.0002078700000000 ] - [ 0.0002016400000000, 0.0012572900000000, 0.0009675500000000 ] - [ -0.0003542400000000, 0.0029340300000000, 0.0006312200000000 ] - [ 0.0058807200000000, 0.0014145600000000, -0.0137229300000000 ] - [ -0.0007948000000000, -0.0008663400000000, 0.0004291700000000 ] - [ -0.0015490600000000, -0.0004972000000000, -0.0006971500000000 ] - [ 0.0000267000000000, 0.0027895000000000, 0.0000516200000000 ] - [ -0.0002296900000000, -0.0011485300000000, -0.0001665200000000 ] - [ 0.0017831200000000, 0.0016177700000000, -0.0021060500000000 ] - [ -0.0000241500000000, 0.0009178700000000, 0.0006491700000000 ] - [ 0.0000618000000000, 0.0003230000000000, -0.0002575800000000 ] - [ -0.0003314800000000, -0.0016952100000000, 0.0006366900000000 ] - [ 0.0001842600000000, -0.0016416800000000, 0.0002859000000000 ] - [ -0.0016116300000000, -0.0005155100000000, 0.0017611400000000 ] - [ -0.0000719100000000, 0.0010825800000000, -0.0013049900000000 ] - [ -0.0007411900000000, 0.0016273200000000, 0.0006434400000000 ] - [ 0.0004168700000000, 0.0016248800000000, 0.0004160700000000 ] - [ -0.0008908200000000, -0.0010955700000000, -0.0019951600000000 ] - [ -0.0076872000000000, -0.0038543300000000, 0.0084075100000000 ] - [ 0.0017143800000000, 0.0020518900000000, -0.0026011800000000 ] - [ -0.0013693600000000, 0.0028534000000000, -0.0012110300000000 ] - [ -0.0001288900000000, 0.0039506000000000, 0.0002710000000000 ] - [ 0.0010950000000000, -0.0004371200000000, 0.0019319000000000 ] - [ -0.0001222800000000, 0.0008811000000000, 0.0002120200000000 ] - [ 0.0002460100000000, -0.0008058400000000, -0.0000617100000000 ] - [ -0.0153051600000000, -0.0010482800000000, 0.0001941100000000 ] - [ 0.0000782700000000, 0.0023575900000000, -0.0001212000000000 ] - [ 0.0009149900000000, 0.0006340500000000, -0.0011611400000000 ] - [ -0.0007302700000000, 0.0006447600000000, 0.0004607000000000 ] - [ -0.0154007600000000, 0.0021718700000000, 0.0132285400000000 ] - [ -0.0021057500000000, 0.0033160700000000, 0.0037753100000000 ] - [ 0.0000631000000000, -0.0002195700000000, -0.0001347700000000 ] - [ 0.0000569700000000, 0.0011953100000000, 0.0000934000000000 ] - [ -0.0002770100000000, 0.0001479200000000, -0.0004929000000000 ] - [ -0.0007100100000000, 0.0014276600000000, 0.0019941900000000 ] - [ 0.0019672600000000, -0.0042710100000000, 0.0025798600000000 ] - [ 0.0036532000000000, 0.0039121800000000, 0.0010840600000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019321800000000, 0.0023153900000000, 0.0013545400000000 ] - [ -0.0072358200000000, -0.0038484600000000, -0.0011565300000000 ] - [ -0.0007500500000000, 0.0058513100000000, 0.0005064500000000 ] - [ -0.0028800600000000, -0.0071773200000000, -0.0014340400000000 ] - [ -0.0060130900000000, 0.0081911100000000, -0.0070174900000000 ] - [ -0.0004081700000000, -0.0045239600000000, -0.0014024800000000 ] - [ 0.0003408900000000, 0.0014667400000000, -0.0004151100000000 ] - [ -0.0021296400000000, 0.0007730400000000, 0.0045437700000000 ] - [ 0.0003354300000000, 0.0008950200000000, 0.0003071200000000 ] - [ -0.0006697900000000, -0.0022936800000000, -0.0004904200000000 ] - [ -0.0003826400000000, 0.0031440800000000, 0.0008471200000000 ] - [ 0.0014208600000000, -0.0010588300000000, 0.0005261500000000 ] - [ 0.0007502200000000, 0.0010678700000000, -0.0008001300000000 ] - [ -0.0004423000000000, -0.0041151900000000, -0.0033089400000000 ] - [ -0.0009201600000000, 0.0033408100000000, -0.0014773900000000 ] - [ 0.0018720100000000, -0.0091476300000000, 0.0015066500000000 ] - [ 0.0128108600000000, -0.0312991400000000, -0.0048635900000000 ] - [ 0.0044052700000000, 0.0036784500000000, 0.0007886300000000 ] - [ 0.0015992600000000, 0.0044086300000000, -0.0008818900000000 ] - [ -0.0182604200000000, -0.0327011300000000, 0.0174578400000000 ] - [ 0.0008459400000000, 0.0035021200000000, 0.0020393900000000 ] - [ -0.0003914500000000, 0.0005553400000000, 0.0011906700000000 ] - [ 0.0020740300000000, 0.0047656400000000, -0.0003485400000000 ] - [ 0.0009531600000000, 0.0038416500000000, 0.0017403000000000 ] - [ -0.0000928600000000, -0.0016353300000000, 0.0007884500000000 ] - [ -0.0012058300000000, -0.0001768200000000, -0.0003453600000000 ] - [ -0.0004746200000000, -0.0004484200000000, -0.0005243400000000 ] - [ 0.0009812100000000, -0.0035444100000000, -0.0001969600000000 ] - [ -0.0002099800000000, 0.0010831100000000, 0.0001735800000000 ] - [ -0.0018087200000000, 0.0033420900000000, 0.0023603700000000 ] - [ -0.0013606800000000, 0.0023476000000000, -0.0052765900000000 ] - [ 0.0009635000000000, 0.0028426600000000, -0.0011410100000000 ] - [ -0.0196522000000000, -0.0040952700000000, 0.0080648200000000 ] - [ 0.0084002600000000, -0.0080282200000000, 0.0039443500000000 ] - [ -0.0001871600000000, -0.0017308500000000, 0.0002840300000000 ] - [ -0.0045627300000000, -0.0034671100000000, 0.0008564200000000 ] - [ 0.0160536300000000, 0.0819956300000000, -0.0048218600000000 ] - [ -0.0122215400000000, 0.0050834800000000, 0.0020493300000000 ] - [ -0.0012483200000000, 0.0001971400000000, -0.0015160300000000 ] - [ -0.0007310600000000, -0.0021751100000000, -0.0001768500000000 ] - [ -0.0000616900000000, -0.0011562000000000, -0.0005280600000000 ] - [ -0.0005135400000000, -0.0028705800000000, -0.0004755900000000 ] - [ -0.0053028700000000, -0.0010641300000000, 0.0139888600000000 ] - [ 0.0010801000000000, 0.0009378600000000, -0.0010260600000000 ] - [ 0.0016243200000000, 0.0004804600000000, 0.0009103600000000 ] - [ 0.0001135900000000, -0.0029061600000000, 0.0003204600000000 ] - [ 0.0003765000000000, 0.0012854400000000, -0.0002008700000000 ] - [ -0.0017090900000000, -0.0015828200000000, 0.0018820600000000 ] - [ 0.0003124700000000, -0.0009927800000000, -0.0000440900000000 ] - [ 0.0005141300000000, -0.0005985300000000, 0.0000489500000000 ] - [ -0.0005481000000000, 0.0016401100000000, -0.0007822500000000 ] - [ -0.0000501800000000, 0.0015350100000000, -0.0007236200000000 ] - [ 0.0015691900000000, 0.0004962200000000, -0.0017776800000000 ] - [ 0.0001088300000000, -0.0011065200000000, 0.0013282800000000 ] - [ 0.0006038700000000, -0.0017130300000000, -0.0002049800000000 ] - [ 0.0004543200000000, -0.0016707100000000, -0.0002701100000000 ] - [ 0.0003075200000000, 0.0008094800000000, 0.0021949800000000 ] - [ 0.0073853800000000, 0.0038378400000000, -0.0089782700000000 ] - [ -0.0017892300000000, -0.0020470600000000, 0.0028070000000000 ] - [ 0.0012069400000000, -0.0027042400000000, 0.0015672900000000 ] - [ 0.0001581200000000, -0.0038717200000000, -0.0002359000000000 ] - [ -0.0011227200000000, 0.0005334100000000, -0.0019769500000000 ] - [ 0.0000924900000000, -0.0009914200000000, -0.0001632500000000 ] - [ -0.0002168100000000, 0.0006940000000000, 0.0000138300000000 ] - [ 0.0157284200000000, 0.0009153600000000, -0.0004804200000000 ] - [ 0.0001507400000000, -0.0025372600000000, 0.0000165100000000 ] - [ -0.0006841800000000, -0.0008977100000000, 0.0008400400000000 ] - [ 0.0005019200000000, -0.0009229700000000, -0.0001412800000000 ] - [ 0.0151371100000000, -0.0023937200000000, -0.0130888400000000 ] - [ 0.0016816700000000, -0.0034859100000000, -0.0034317600000000 ] - [ -0.0004462300000000, 0.0004011000000000, -0.0001638500000000 ] - [ -0.0002770200000000, -0.0009974300000000, -0.0001944900000000 ] - [ 0.0000603900000000, 0.0001153800000000, 0.0001803200000000 ] - [ 0.0009391500000000, -0.0011474300000000, -0.0016737400000000 ] - [ -0.0017463600000000, 0.0044817000000000, -0.0024869700000000 ] - [ -0.0032742400000000, -0.0037270900000000, -0.0007843700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013788200000000, -0.0006368300000000, 0.0025071900000000 ] - [ 0.0006677300000000, -0.0000003700000000, 0.0051182200000000 ] - [ -0.0000990100000000, -0.0006263000000000, 0.0019361900000000 ] - [ -0.0027571500000000, -0.0009231500000000, 0.0133465900000000 ] - [ -0.0057824300000000, 0.0065517200000000, 0.0001725900000000 ] - [ -0.0012882800000000, 0.0001790200000000, 0.0007319000000000 ] - [ 0.0005864600000000, -0.0002617000000000, -0.0003535900000000 ] - [ 0.0027635000000000, -0.0030964200000000, -0.0047687300000000 ] - [ -0.0006410800000000, -0.0009647500000000, -0.0022770400000000 ] - [ -0.0014251800000000, -0.0000603300000000, -0.0087444800000000 ] - [ -0.0007372300000000, -0.0011805700000000, -0.0032483200000000 ] - [ -0.0003542500000000, -0.0001523000000000, -0.0022652300000000 ] - [ 0.0010886500000000, 0.0000122000000000, -0.0009150900000000 ] - [ 0.0030037200000000, 0.0042824100000000, -0.0035084600000000 ] - [ -0.0005680800000000, -0.0001449800000000, 0.0000016300000000 ] - [ -0.0080082500000000, 0.0004441100000000, 0.0091524200000000 ] - [ -0.0687425500000000, 0.0079190000000000, 0.0601584300000000 ] - [ 0.0018090500000000, 0.0037524300000000, 0.0019769300000000 ] - [ 0.0008656600000000, 0.0008788200000000, 0.0007401900000000 ] - [ -0.0849673700000000, -0.0175467100000000, 0.1080310700000000 ] - [ -0.0001619800000000, 0.0001341700000000, 0.0008161400000000 ] - [ 0.0007087800000000, 0.0003886600000000, 0.0009056500000000 ] - [ 0.0054245500000000, 0.0079702800000000, -0.0018317700000000 ] - [ -0.0010193400000000, 0.0007378800000000, -0.0009535900000000 ] - [ 0.0002384200000000, -0.0002003800000000, -0.0007162700000000 ] - [ 0.0014025400000000, -0.0001230300000000, -0.0024688500000000 ] - [ -0.0005721300000000, 0.0001138600000000, -0.0013180800000000 ] - [ -0.0011647200000000, 0.0027858700000000, -0.0019982100000000 ] - [ 0.0013900700000000, -0.0004521400000000, -0.0017509000000000 ] - [ 0.0003416600000000, -0.0075123300000000, -0.0078500000000000 ] - [ 0.0004299700000000, 0.0001086600000000, 0.0008336100000000 ] - [ -0.0012656600000000, -0.0018331500000000, 0.0023860700000000 ] - [ -0.0132132300000000, -0.0099482500000000, -0.0038990800000000 ] - [ -0.0014254200000000, -0.0008744500000000, -0.0033245900000000 ] - [ -0.0002370100000000, -0.0004403800000000, -0.0012778500000000 ] - [ 0.0010194500000000, -0.0004828800000000, -0.0019562400000000 ] - [ 0.2209594500000000, 0.0056960700000000, -0.2270898600000000 ] - [ -0.0028537600000000, -0.0028306000000000, -0.0073227300000000 ] - [ -0.0016772400000000, -0.0005644600000000, -0.0016070800000000 ] - [ -0.0020834200000000, -0.0014313100000000, -0.0008638800000000 ] - [ 0.0000024100000000, 0.0000502400000000, -0.0000065700000000 ] - [ 0.0001424600000000, -0.0005295800000000, -0.0000838500000000 ] - [ -0.0120185500000000, -0.0156888200000000, 0.0201792800000000 ] - [ -0.0009019800000000, -0.0000594000000000, -0.0000245400000000 ] - [ 0.0009913000000000, 0.0002818800000000, 0.0016515400000000 ] - [ 0.0003913300000000, -0.0029482800000000, 0.0017097800000000 ] - [ -0.0002029500000000, -0.0002630500000000, 0.0007285600000000 ] - [ -0.0030107700000000, -0.0017525000000000, 0.0054575800000000 ] - [ 0.0003688400000000, -0.0003611800000000, 0.0015608600000000 ] - [ -0.0002869300000000, -0.0001175400000000, 0.0011047600000000 ] - [ -0.0002453300000000, -0.0007332600000000, 0.0014156900000000 ] - [ 0.0002101200000000, -0.0006234200000000, 0.0016241700000000 ] - [ -0.0011868900000000, 0.0000882100000000, 0.0058521200000000 ] - [ 0.0003899100000000, 0.0000313900000000, 0.0004162900000000 ] - [ -0.0020963900000000, 0.0032320900000000, 0.0013026600000000 ] - [ 0.0006688600000000, 0.0003157900000000, -0.0003401400000000 ] - [ -0.0000372600000000, -0.0007211100000000, -0.0002706100000000 ] - [ -0.0189510000000000, 0.0123219400000000, 0.0233888600000000 ] - [ -0.0011498500000000, -0.0019423100000000, 0.0004064200000000 ] - [ -0.0002765100000000, 0.0007579000000000, -0.0006679900000000 ] - [ -0.0002833900000000, 0.0013109900000000, -0.0014946800000000 ] - [ 0.0016830700000000, 0.0015716100000000, 0.0018669600000000 ] - [ -0.0002878000000000, 0.0004455300000000, 0.0006498000000000 ] - [ -0.0006892500000000, -0.0000187800000000, -0.0001308800000000 ] - [ 0.0047124900000000, -0.0016963800000000, -0.0076122300000000 ] - [ 0.0006749900000000, -0.0001717400000000, -0.0010415700000000 ] - [ -0.0003095800000000, -0.0003943400000000, -0.0005277500000000 ] - [ -0.0009997800000000, 0.0006022000000000, -0.0005329800000000 ] - [ -0.0188605000000000, 0.0122370300000000, 0.0103639400000000 ] - [ -0.0000785100000000, 0.0008326700000000, 0.0000758200000000 ] - [ -0.0005982200000000, -0.0000445400000000, 0.0011977200000000 ] - [ -0.0001741200000000, 0.0009774400000000, 0.0013242500000000 ] - [ 0.0006089500000000, -0.0007521500000000, 0.0012970700000000 ] - [ 0.0008753500000000, 0.0021484900000000, 0.0045450000000000 ] - [ 0.0023298800000000, -0.0028254600000000, 0.0051621400000000 ] - [ 0.0055618700000000, 0.0047710700000000, 0.0029476500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015551800000000, 0.0005547600000000, -0.0029563400000000 ] - [ -0.0011075300000000, -0.0003384900000000, -0.0049999600000000 ] - [ 0.0004402900000000, 0.0006285900000000, -0.0015705100000000 ] - [ 0.0032894600000000, 0.0009043400000000, -0.0129794000000000 ] - [ 0.0051380200000000, -0.0066007000000000, -0.0004423600000000 ] - [ 0.0009530500000000, -0.0001673600000000, -0.0010446300000000 ] - [ -0.0001604800000000, -0.0000909500000000, 0.0002599500000000 ] - [ -0.0025585200000000, 0.0030158700000000, 0.0051716100000000 ] - [ 0.0008270700000000, 0.0010178400000000, 0.0018595800000000 ] - [ 0.0018425100000000, 0.0004054900000000, 0.0088320900000000 ] - [ 0.0003905700000000, 0.0012030900000000, 0.0036088100000000 ] - [ -0.0002231400000000, 0.0002106200000000, 0.0025752400000000 ] - [ -0.0004817600000000, 0.0000527300000000, 0.0006006100000000 ] - [ -0.0026656800000000, -0.0043021400000000, 0.0031225100000000 ] - [ 0.0001403100000000, 0.0005093500000000, -0.0001182300000000 ] - [ 0.0075460800000000, -0.0008239500000000, -0.0092702800000000 ] - [ 0.0707061600000000, -0.0075903900000000, -0.0594679900000000 ] - [ -0.0014229200000000, -0.0040536500000000, -0.0021814500000000 ] - [ -0.0009521100000000, -0.0006448600000000, -0.0006666800000000 ] - [ 0.0800152400000000, 0.0168129700000000, -0.1046240100000000 ] - [ 0.0002354400000000, 0.0001300800000000, -0.0010752200000000 ] - [ -0.0006148200000000, -0.0001135300000000, -0.0009553100000000 ] - [ -0.0057435600000000, -0.0083174000000000, 0.0020690600000000 ] - [ 0.0007810000000000, -0.0002114800000000, 0.0003527700000000 ] - [ -0.0004670800000000, -0.0003186400000000, 0.0013257400000000 ] - [ -0.0017406800000000, 0.0004806400000000, 0.0022466600000000 ] - [ 0.0006524900000000, -0.0003951000000000, 0.0013724000000000 ] - [ 0.0012518700000000, -0.0030675300000000, 0.0022724500000000 ] - [ -0.0014694600000000, 0.0001923900000000, 0.0014755100000000 ] - [ -0.0004282900000000, 0.0072246800000000, 0.0077743500000000 ] - [ -0.0001006600000000, 0.0002465100000000, -0.0006313300000000 ] - [ 0.0015181000000000, 0.0013313400000000, -0.0030170200000000 ] - [ 0.0130275100000000, 0.0097615600000000, 0.0036475400000000 ] - [ 0.0013792800000000, 0.0008145700000000, 0.0031250000000000 ] - [ -0.0000557100000000, 0.0005214500000000, 0.0018824000000000 ] - [ -0.0016018600000000, 0.0007448300000000, 0.0017417400000000 ] - [ -0.2163327000000000, -0.0038672900000000, 0.2240430100000000 ] - [ 0.0028270100000000, 0.0029763300000000, 0.0068302200000000 ] - [ 0.0017021800000000, 0.0005808500000000, 0.0015635800000000 ] - [ 0.0020321500000000, 0.0014499900000000, 0.0008804200000000 ] - [ 0.0001302200000000, 0.0000507900000000, 0.0004346600000000 ] - [ -0.0010141000000000, 0.0005773200000000, 0.0002199800000000 ] - [ 0.0124326800000000, 0.0157604800000000, -0.0196858800000000 ] - [ 0.0011783100000000, 0.0001336600000000, -0.0005804000000000 ] - [ -0.0009171600000000, -0.0003080200000000, -0.0014531900000000 ] - [ -0.0002378100000000, 0.0027898200000000, -0.0013432500000000 ] - [ 0.0003473500000000, 0.0004023700000000, -0.0011053300000000 ] - [ 0.0030591700000000, 0.0017696400000000, -0.0056541300000000 ] - [ -0.0000778800000000, 0.0002830300000000, -0.0009627100000000 ] - [ 0.0008623400000000, -0.0001633800000000, -0.0013168600000000 ] - [ -0.0006400400000000, 0.0006855400000000, -0.0015600700000000 ] - [ -0.0000757800000000, 0.0005318000000000, -0.0020564400000000 ] - [ 0.0011586000000000, -0.0001055800000000, -0.0058987200000000 ] - [ -0.0003516900000000, -0.0000547600000000, -0.0003735700000000 ] - [ 0.0019716600000000, -0.0033544000000000, -0.0008633400000000 ] - [ 0.0002003300000000, -0.0003703200000000, 0.0004947700000000 ] - [ -0.0005442000000000, 0.0004545900000000, 0.0004902000000000 ] - [ 0.0189352100000000, -0.0125264600000000, -0.0242406700000000 ] - [ 0.0010608600000000, 0.0019442900000000, -0.0001783700000000 ] - [ 0.0001306200000000, -0.0006276500000000, 0.0010455500000000 ] - [ 0.0003181100000000, -0.0011978700000000, 0.0015517900000000 ] - [ -0.0016965500000000, -0.0014451300000000, -0.0019014900000000 ] - [ 0.0002544000000000, -0.0005547000000000, -0.0006004100000000 ] - [ 0.0007165600000000, -0.0000900800000000, 0.0000891900000000 ] - [ -0.0044920600000000, 0.0015876100000000, 0.0073135000000000 ] - [ -0.0004509700000000, -0.0000171700000000, 0.0009292800000000 ] - [ 0.0005318300000000, 0.0001363500000000, 0.0002021900000000 ] - [ 0.0007731500000000, -0.0008663500000000, 0.0008399800000000 ] - [ 0.0183772900000000, -0.0122521100000000, -0.0101694100000000 ] - [ -0.0002932200000000, -0.0010207900000000, 0.0002090700000000 ] - [ 0.0002129500000000, 0.0002291500000000, -0.0014938300000000 ] - [ -0.0000458200000000, -0.0007868200000000, -0.0014238400000000 ] - [ -0.0008230100000000, 0.0010225300000000, -0.0016037100000000 ] - [ -0.0006463600000000, -0.0018840200000000, -0.0042377500000000 ] - [ -0.0021236600000000, 0.0030308600000000, -0.0050778000000000 ] - [ -0.0052349900000000, -0.0046316500000000, -0.0026715400000000 ]- atom: 38 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0072671300000000, -0.0011028300000000, -0.0039665900000000 ] - [ 0.0124936300000000, 0.0022143600000000, 0.0008732600000000 ] - [ 0.0036021300000000, -0.0022064000000000, 0.0009096600000000 ] - [ 0.0008630300000000, -0.0072614000000000, -0.0001101600000000 ] - [ -0.0052299800000000, 0.0028686700000000, -0.0013153000000000 ] - [ -0.0073043800000000, 0.0047172200000000, 0.0032954200000000 ] - [ -0.0013024500000000, -0.0035864400000000, 0.0044332800000000 ] - [ 0.0027256400000000, -0.0012666600000000, -0.0009773200000000 ] - [ -0.0008914900000000, -0.0003459600000000, -0.0001432300000000 ] - [ 0.0002850800000000, -0.0005779200000000, -0.0013586100000000 ] - [ 0.0009561500000000, 0.0014451000000000, 0.0003994300000000 ] - [ 0.0023276900000000, -0.0002358900000000, -0.0007476800000000 ] - [ -0.0003109100000000, -0.0005279600000000, -0.0005261900000000 ] - [ -0.0024254200000000, -0.0001671300000000, 0.0008180600000000 ] - [ -0.0008355900000000, 0.0001172500000000, 0.0002117200000000 ] - [ 0.0123378000000000, 0.0040080700000000, 0.0049024600000000 ] - [ -0.0120175300000000, 0.0035207100000000, 0.0060302400000000 ] - [ -0.0028535000000000, -0.0017196100000000, -0.0014618100000000 ] - [ 0.0773009200000000, 0.0666966800000000, -0.0241635600000000 ] - [ 0.1130925600000000, 0.0316633100000000, 0.0588906100000000 ] - [ -0.0015463900000000, -0.0010496900000000, -0.0002613300000000 ] - [ -0.0000278800000000, 0.0002690200000000, 0.0004135400000000 ] - [ 0.0065310600000000, 0.0053075500000000, 0.0005209100000000 ] - [ -0.0007232300000000, 0.0005777400000000, -0.0002942300000000 ] - [ 0.0004052800000000, 0.0000869200000000, 0.0012051400000000 ] - [ -0.0014218000000000, 0.0005543800000000, 0.0008113200000000 ] - [ -0.0001851800000000, -0.0006692300000000, -0.0003200700000000 ] - [ 0.0015448300000000, -0.0023150000000000, -0.0001478000000000 ] - [ -0.0014335600000000, -0.0003224900000000, -0.0003495500000000 ] - [ -0.0030352600000000, 0.0015120700000000, 0.0012137500000000 ] - [ 0.0013966700000000, -0.0005049600000000, 0.0001303700000000 ] - [ 0.0024362800000000, -0.0013667700000000, -0.0077605700000000 ] - [ 0.0055889700000000, 0.0034797800000000, -0.0022667900000000 ] - [ -0.0051735400000000, 0.0009115300000000, -0.0008318800000000 ] - [ 0.0019194500000000, 0.0146148900000000, 0.0047643000000000 ] - [ 0.0011926400000000, 0.0010887800000000, 0.0001430200000000 ] - [ 0.0381937600000000, 0.0123379700000000, -0.0029220200000000 ] - [ -0.2664016700000000, -0.1499280800000000, -0.0427239700000000 ] - [ 0.0017592600000000, -0.0011574300000000, 0.0005426000000000 ] - [ -0.0056434800000000, 0.0031364700000000, -0.0031392200000000 ] - [ 0.0009221500000000, 0.0005666800000000, 0.0001191200000000 ] - [ 0.0005435300000000, -0.0001058600000000, 0.0000092800000000 ] - [ 0.0036535700000000, -0.0027239700000000, 0.0118649700000000 ] - [ -0.0004492100000000, -0.0006282500000000, -0.0013891400000000 ] - [ 0.0034315700000000, 0.0001124900000000, -0.0007624800000000 ] - [ -0.0006849900000000, -0.0016932800000000, 0.0000907900000000 ] - [ 0.0003265800000000, -0.0000415900000000, -0.0011545700000000 ] - [ -0.0027063100000000, -0.0010341400000000, 0.0005115000000000 ] - [ 0.0005103500000000, -0.0001599800000000, 0.0003978900000000 ] - [ 0.0006783900000000, -0.0006020100000000, -0.0006169400000000 ] - [ -0.0016094200000000, 0.0000931900000000, -0.0002152800000000 ] - [ -0.0003315000000000, 0.0009226800000000, 0.0000405300000000 ] - [ 0.0018611000000000, -0.0001938300000000, -0.0012819200000000 ] - [ -0.0005429600000000, -0.0000628100000000, 0.0005064900000000 ] - [ 0.0020714200000000, -0.0007711500000000, 0.0008436000000000 ] - [ 0.0013290200000000, 0.0006458000000000, 0.0021105200000000 ] - [ -0.0013766300000000, 0.0004389200000000, 0.0014754500000000 ] - [ 0.0039184100000000, -0.0007432400000000, -0.0032422600000000 ] - [ 0.0015956900000000, 0.0009342900000000, -0.0003061000000000 ] - [ -0.0016394400000000, 0.0020436600000000, 0.0017116000000000 ] - [ 0.0003364900000000, -0.0015860900000000, 0.0003932500000000 ] - [ 0.0010147300000000, 0.0002518400000000, 0.0000851300000000 ] - [ -0.0005170700000000, 0.0002466000000000, -0.0001472500000000 ] - [ 0.0030542600000000, -0.0004736600000000, 0.0031010200000000 ] - [ 0.0064940800000000, -0.0027141000000000, 0.0004885800000000 ] - [ 0.0025362800000000, 0.0013605900000000, -0.0006741900000000 ] - [ 0.0217804200000000, 0.0124308700000000, -0.0099188500000000 ] - [ -0.0004795100000000, -0.0002781400000000, -0.0009334000000000 ] - [ -0.0034989700000000, 0.0092876900000000, 0.0073448500000000 ] - [ -0.0008520100000000, 0.0006722900000000, 0.0000342800000000 ] - [ 0.0001890200000000, 0.0000270300000000, -0.0004858800000000 ] - [ 0.0004674300000000, 0.0004060300000000, 0.0000862200000000 ] - [ 0.0001464800000000, 0.0002488400000000, -0.0000895300000000 ] - [ 0.0022059700000000, -0.0025592900000000, -0.0036539900000000 ] - [ -0.0025375600000000, 0.0024796000000000, -0.0020766500000000 ] - [ -0.0027637600000000, -0.0016143400000000, 0.0010121000000000 ]- atom: 38 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0070639700000000, 0.0010720200000000, 0.0035771700000000 ] - [ -0.0128986400000000, -0.0025559200000000, -0.0007642000000000 ] - [ -0.0032409200000000, 0.0021883800000000, -0.0005614000000000 ] - [ -0.0002320800000000, 0.0071637400000000, 0.0004035800000000 ] - [ 0.0046441400000000, -0.0029216300000000, 0.0009964300000000 ] - [ 0.0069879800000000, -0.0047515600000000, -0.0036825400000000 ] - [ 0.0017044000000000, 0.0032639800000000, -0.0045487900000000 ] - [ -0.0025498900000000, 0.0012135200000000, 0.0014153500000000 ] - [ 0.0010835600000000, 0.0004060900000000, -0.0002708900000000 ] - [ 0.0001433100000000, 0.0009266200000000, 0.0014760900000000 ] - [ -0.0012946100000000, -0.0014363800000000, -0.0000404400000000 ] - [ -0.0029371500000000, 0.0003037000000000, 0.0010563400000000 ] - [ 0.0008980900000000, 0.0005866300000000, 0.0002170800000000 ] - [ 0.0027711800000000, 0.0001646900000000, -0.0011669900000000 ] - [ 0.0004149900000000, 0.0002302500000000, -0.0003119600000000 ] - [ -0.0123146000000000, -0.0040019000000000, -0.0047305100000000 ] - [ 0.0122338800000000, -0.0029933000000000, -0.0053997300000000 ] - [ 0.0031815100000000, 0.0013577800000000, 0.0012334700000000 ] - [ -0.0785974200000000, -0.0696492700000000, 0.0254455400000000 ] - [ -0.1085788200000000, -0.0291957200000000, -0.0543437800000000 ] - [ 0.0016201900000000, 0.0013115400000000, -0.0000168600000000 ] - [ 0.0000999900000000, -0.0000036100000000, -0.0004736400000000 ] - [ -0.0068394300000000, -0.0056575000000000, -0.0002647000000000 ] - [ 0.0004956100000000, -0.0000631400000000, -0.0003142700000000 ] - [ -0.0006462200000000, -0.0006090800000000, -0.0005976400000000 ] - [ 0.0010866800000000, -0.0001977000000000, -0.0010401900000000 ] - [ 0.0002784200000000, 0.0003957200000000, 0.0003824700000000 ] - [ -0.0014704700000000, 0.0020465600000000, 0.0004161700000000 ] - [ 0.0013516400000000, 0.0000645500000000, 0.0000725400000000 ] - [ 0.0029444700000000, -0.0017809500000000, -0.0012727000000000 ] - [ -0.0010535800000000, 0.0008587600000000, 0.0000960600000000 ] - [ -0.0021987500000000, 0.0008367200000000, 0.0071155200000000 ] - [ -0.0057098400000000, -0.0035969700000000, 0.0018784400000000 ] - [ 0.0050936900000000, -0.0009323700000000, 0.0006245800000000 ] - [ -0.0021243500000000, -0.0146042600000000, -0.0041695300000000 ] - [ -0.0017686800000000, -0.0008096500000000, -0.0003528600000000 ] - [ -0.0367264800000000, -0.0119992400000000, 0.0027600800000000 ] - [ 0.2623652100000000, 0.1511172800000000, 0.0369452900000000 ] - [ -0.0017129900000000, 0.0011925300000000, -0.0005768100000000 ] - [ 0.0056547300000000, -0.0030814000000000, 0.0031305600000000 ] - [ -0.0007868800000000, -0.0004680600000000, 0.0003143800000000 ] - [ -0.0014238600000000, 0.0001573100000000, 0.0001374100000000 ] - [ -0.0030952800000000, 0.0030070800000000, -0.0115830300000000 ] - [ 0.0007436700000000, 0.0007132200000000, 0.0007947100000000 ] - [ -0.0033697500000000, -0.0001449700000000, 0.0009776300000000 ] - [ 0.0008240000000000, 0.0015586600000000, 0.0002735400000000 ] - [ -0.0001756100000000, 0.0001818200000000, 0.0007905700000000 ] - [ 0.0027728000000000, 0.0010553500000000, -0.0007306900000000 ] - [ -0.0002268100000000, 0.0000859300000000, 0.0001990600000000 ] - [ -0.0000987800000000, 0.0003231800000000, 0.0004104400000000 ] - [ 0.0007371200000000, -0.0001411400000000, 0.0000702300000000 ] - [ 0.0004607100000000, -0.0010226700000000, -0.0004761400000000 ] - [ -0.0018980400000000, 0.0001698900000000, 0.0012459700000000 ] - [ 0.0005732200000000, 0.0000383300000000, -0.0004724400000000 ] - [ -0.0022006800000000, 0.0006660600000000, -0.0004108100000000 ] - [ -0.0004393900000000, -0.0006991000000000, -0.0019571100000000 ] - [ 0.0007970200000000, -0.0007176300000000, -0.0012548100000000 ] - [ -0.0042122000000000, 0.0006576600000000, 0.0026247300000000 ] - [ -0.0016563300000000, -0.0008995600000000, 0.0005106000000000 ] - [ 0.0014903900000000, -0.0019036400000000, -0.0013383100000000 ] - [ -0.0003097300000000, 0.0016919600000000, -0.0003454500000000 ] - [ -0.0010499100000000, -0.0001411200000000, -0.0001315000000000 ] - [ 0.0004895600000000, -0.0003575200000000, 0.0001931200000000 ] - [ -0.0030427500000000, 0.0003679500000000, -0.0031771700000000 ] - [ -0.0060944200000000, 0.0025137800000000, -0.0007936800000000 ] - [ -0.0023172200000000, -0.0015603700000000, 0.0005731500000000 ] - [ -0.0219081400000000, -0.0128992400000000, 0.0097739000000000 ] - [ 0.0002681900000000, 0.0000036800000000, 0.0012340200000000 ] - [ 0.0031778500000000, -0.0095458600000000, -0.0072547600000000 ] - [ 0.0004610900000000, -0.0008594100000000, 0.0002705900000000 ] - [ -0.0005690100000000, 0.0001605100000000, 0.0001833900000000 ] - [ -0.0006866300000000, -0.0002132600000000, -0.0001869800000000 ] - [ -0.0003685300000000, 0.0000267600000000, -0.0002276300000000 ] - [ -0.0019811900000000, 0.0028171400000000, 0.0039492200000000 ] - [ 0.0027505200000000, -0.0022777800000000, 0.0021771000000000 ] - [ 0.0031422500000000, 0.0017955000000000, -0.0007055300000000 ]- atom: 38 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0060093000000000, 0.0026254100000000, -0.0014138600000000 ] - [ -0.0024205200000000, 0.0048274300000000, 0.0012176100000000 ] - [ 0.0035364100000000, -0.0117200000000000, -0.0001746500000000 ] - [ -0.0047869700000000, -0.0030626400000000, 0.0010354900000000 ] - [ 0.0003372100000000, 0.0005059100000000, -0.0005888900000000 ] - [ 0.0004348400000000, 0.0048714900000000, -0.0005510400000000 ] - [ -0.0044087700000000, -0.0011232000000000, 0.0023284900000000 ] - [ 0.0026604800000000, -0.0038929100000000, -0.0064898300000000 ] - [ 0.0002075100000000, -0.0009627500000000, -0.0004907000000000 ] - [ -0.0000272100000000, 0.0022243600000000, 0.0001691400000000 ] - [ 0.0004331900000000, -0.0017410700000000, 0.0003584300000000 ] - [ -0.0011451600000000, 0.0022626000000000, 0.0004223800000000 ] - [ 0.0008898900000000, -0.0025190400000000, 0.0003349200000000 ] - [ 0.0003349400000000, 0.0008714500000000, 0.0004968100000000 ] - [ -0.0005737200000000, -0.0015922200000000, 0.0002329300000000 ] - [ 0.0015802800000000, 0.0102969500000000, 0.0021129500000000 ] - [ -0.0035259600000000, 0.0025506100000000, 0.0041698600000000 ] - [ 0.0014502900000000, -0.0014991900000000, 0.0018353400000000 ] - [ 0.0641555900000000, 0.1271158700000000, -0.0362162100000000 ] - [ 0.0317090900000000, 0.0472789400000000, 0.0227056900000000 ] - [ -0.0002859600000000, -0.0023020000000000, -0.0003896500000000 ] - [ 0.0020008500000000, -0.0021504700000000, -0.0018617600000000 ] - [ 0.0070582900000000, 0.0024168900000000, 0.0065469400000000 ] - [ -0.0004494300000000, -0.0022423100000000, -0.0010652100000000 ] - [ 0.0008754000000000, 0.0011596200000000, -0.0010271500000000 ] - [ 0.0001105500000000, 0.0012336900000000, 0.0003616100000000 ] - [ -0.0005897200000000, -0.0008346800000000, 0.0003948700000000 ] - [ -0.0006097100000000, 0.0025513900000000, 0.0016896400000000 ] - [ -0.0012709300000000, -0.0006447000000000, -0.0009349100000000 ] - [ 0.0000756600000000, 0.0007403300000000, 0.0001496400000000 ] - [ 0.0009685700000000, -0.0034720900000000, 0.0025206100000000 ] - [ 0.0028491000000000, -0.0055931600000000, -0.0108187200000000 ] - [ 0.0010984000000000, -0.0000444500000000, -0.0018636400000000 ] - [ 0.0040273300000000, 0.0063806200000000, -0.0013168100000000 ] - [ 0.0134523200000000, 0.0180421100000000, 0.0071920800000000 ] - [ 0.0001004700000000, 0.0020846800000000, -0.0002104500000000 ] - [ 0.0182986800000000, -0.0050453100000000, -0.0029565300000000 ] - [ -0.1480973100000000, -0.2277006600000000, 0.0073552900000000 ] - [ -0.0043631000000000, 0.0007971600000000, 0.0014853800000000 ] - [ 0.0048599100000000, 0.0121725600000000, -0.0125788800000000 ] - [ -0.0004562500000000, 0.0025634000000000, 0.0007349900000000 ] - [ -0.0004079900000000, 0.0012375400000000, 0.0000727000000000 ] - [ -0.0038384600000000, -0.0057522000000000, -0.0042848700000000 ] - [ -0.0016552700000000, -0.0001848800000000, 0.0011091200000000 ] - [ 0.0008031800000000, -0.0016109600000000, -0.0002457400000000 ] - [ -0.0018532000000000, 0.0011783400000000, -0.0007624300000000 ] - [ -0.0003548400000000, -0.0014606400000000, -0.0000438100000000 ] - [ -0.0008596000000000, -0.0011214700000000, -0.0021622300000000 ] - [ 0.0002019100000000, 0.0010102900000000, 0.0000487900000000 ] - [ 0.0005808200000000, -0.0007376500000000, -0.0003526500000000 ] - [ -0.0008876900000000, -0.0016210100000000, 0.0005049400000000 ] - [ 0.0010438900000000, -0.0007499700000000, 0.0000093800000000 ] - [ -0.0002033800000000, -0.0006585600000000, -0.0003695700000000 ] - [ 0.0002593700000000, 0.0013194800000000, -0.0009218900000000 ] - [ 0.0006476700000000, 0.0001092900000000, 0.0008542200000000 ] - [ 0.0020735000000000, 0.0016465600000000, 0.0033562400000000 ] - [ 0.0003250000000000, 0.0016412600000000, -0.0043899800000000 ] - [ -0.0013484000000000, -0.0018991300000000, -0.0019852200000000 ] - [ -0.0001789700000000, 0.0008876700000000, -0.0009346100000000 ] - [ -0.0021166900000000, 0.0053511900000000, 0.0014192100000000 ] - [ -0.0011240600000000, 0.0012172400000000, 0.0004236900000000 ] - [ 0.0006526600000000, -0.0003031700000000, 0.0005590500000000 ] - [ -0.0003250100000000, 0.0014602500000000, -0.0000243300000000 ] - [ -0.0007298500000000, -0.0017798600000000, -0.0003497500000000 ] - [ 0.0032622400000000, -0.0026190500000000, -0.0006194000000000 ] - [ 0.0015141300000000, 0.0012906400000000, -0.0005912900000000 ] - [ 0.0060289700000000, -0.0043542400000000, -0.0027757500000000 ] - [ -0.0009109500000000, 0.0049607900000000, 0.0028528200000000 ] - [ 0.0144143900000000, 0.0213137000000000, 0.0212121300000000 ] - [ 0.0003257700000000, 0.0030117300000000, 0.0004008000000000 ] - [ -0.0004750600000000, 0.0001429800000000, 0.0003575800000000 ] - [ 0.0004098000000000, 0.0011366400000000, 0.0003130400000000 ] - [ 0.0000034100000000, 0.0004058300000000, -0.0002615600000000 ] - [ -0.0004204100000000, 0.0001939400000000, 0.0001832600000000 ] - [ 0.0013390600000000, -0.0023614400000000, 0.0001000800000000 ] - [ -0.0006811800000000, 0.0002682600000000, 0.0023957900000000 ]- atom: 38 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0058452000000000, -0.0027051800000000, 0.0009761900000000 ] - [ 0.0016791800000000, -0.0042116400000000, -0.0013470900000000 ] - [ -0.0032121300000000, 0.0117035700000000, 0.0005159300000000 ] - [ 0.0053575100000000, 0.0030521800000000, -0.0007258700000000 ] - [ -0.0009032000000000, -0.0006020300000000, 0.0002713700000000 ] - [ -0.0007768400000000, -0.0048393900000000, 0.0001997000000000 ] - [ 0.0048451000000000, 0.0007501700000000, -0.0024242100000000 ] - [ -0.0024761800000000, 0.0038418100000000, 0.0068905400000000 ] - [ -0.0000094600000000, 0.0010241500000000, 0.0000777300000000 ] - [ 0.0004438300000000, -0.0018538600000000, -0.0000368000000000 ] - [ -0.0007870100000000, 0.0017233800000000, 0.0000021100000000 ] - [ 0.0005355200000000, -0.0021968100000000, -0.0001105800000000 ] - [ -0.0002733400000000, 0.0025768000000000, -0.0006259900000000 ] - [ 0.0000196900000000, -0.0008504500000000, -0.0008561700000000 ] - [ 0.0001488200000000, 0.0019387500000000, -0.0003319900000000 ] - [ -0.0017825600000000, -0.0102590100000000, -0.0017978900000000 ] - [ 0.0038468300000000, -0.0020515400000000, -0.0035933600000000 ] - [ -0.0010839200000000, 0.0011525200000000, -0.0020427300000000 ] - [ -0.0691761300000000, -0.1321747700000000, 0.0386430300000000 ] - [ -0.0313003800000000, -0.0472358500000000, -0.0221440100000000 ] - [ 0.0003696700000000, 0.0025569600000000, 0.0001141700000000 ] - [ -0.0018908700000000, 0.0024188000000000, 0.0017723300000000 ] - [ -0.0074504500000000, -0.0028490200000000, -0.0062971900000000 ] - [ 0.0002152800000000, 0.0027423500000000, 0.0004515600000000 ] - [ -0.0011066500000000, -0.0016680600000000, 0.0016288800000000 ] - [ -0.0004333200000000, -0.0008803600000000, -0.0005867300000000 ] - [ 0.0006725900000000, 0.0005634400000000, -0.0003249800000000 ] - [ 0.0006730600000000, -0.0027788300000000, -0.0013946800000000 ] - [ 0.0012044600000000, 0.0003760200000000, 0.0006658700000000 ] - [ -0.0001419500000000, -0.0010253000000000, -0.0002108000000000 ] - [ -0.0006531600000000, 0.0038124000000000, -0.0022777500000000 ] - [ -0.0026256800000000, 0.0050570900000000, 0.0102475000000000 ] - [ -0.0012848000000000, -0.0001242800000000, 0.0015016100000000 ] - [ -0.0040247800000000, -0.0063843000000000, 0.0011123600000000 ] - [ -0.0139613300000000, -0.0182136100000000, -0.0066737900000000 ] - [ -0.0006861300000000, -0.0018074100000000, 0.0000006500000000 ] - [ -0.0175029200000000, 0.0049437500000000, 0.0028510100000000 ] - [ 0.1529505600000000, 0.2326287700000000, -0.0105103800000000 ] - [ 0.0043413600000000, -0.0007794200000000, -0.0014999600000000 ] - [ -0.0049611400000000, -0.0122440100000000, 0.0128074200000000 ] - [ 0.0005792600000000, -0.0024543200000000, -0.0002931600000000 ] - [ -0.0004747100000000, -0.0011761400000000, 0.0000719000000000 ] - [ 0.0043235100000000, 0.0060627900000000, 0.0043725800000000 ] - [ 0.0019347500000000, 0.0002503100000000, -0.0016937000000000 ] - [ -0.0007498300000000, 0.0015849000000000, 0.0004488800000000 ] - [ 0.0020048900000000, -0.0012885000000000, 0.0011279100000000 ] - [ 0.0004985000000000, 0.0015917900000000, -0.0003241100000000 ] - [ 0.0009505500000000, 0.0011635700000000, 0.0019408500000000 ] - [ 0.0000844600000000, -0.0010797300000000, 0.0005453900000000 ] - [ -0.0000072900000000, 0.0004652000000000, 0.0001381400000000 ] - [ 0.0000107200000000, 0.0015556800000000, -0.0006502700000000 ] - [ -0.0009004600000000, 0.0006339100000000, -0.0004507400000000 ] - [ 0.0001560100000000, 0.0006343100000000, 0.0003379800000000 ] - [ -0.0002145200000000, -0.0013365700000000, 0.0009424900000000 ] - [ -0.0007905900000000, -0.0002021000000000, -0.0004230400000000 ] - [ -0.0012070600000000, -0.0016939700000000, -0.0032307300000000 ] - [ -0.0008879300000000, -0.0019191200000000, 0.0045475500000000 ] - [ 0.0010396600000000, 0.0018232500000000, 0.0014013300000000 ] - [ 0.0000937900000000, -0.0008704800000000, 0.0011418500000000 ] - [ 0.0019724400000000, -0.0052020000000000, -0.0010674300000000 ] - [ 0.0011649700000000, -0.0011018900000000, -0.0003820500000000 ] - [ -0.0006838100000000, 0.0004061400000000, -0.0006069100000000 ] - [ 0.0002969900000000, -0.0015667100000000, 0.0000741900000000 ] - [ 0.0007572200000000, 0.0016608900000000, 0.0003007300000000 ] - [ -0.0028926400000000, 0.0024380500000000, 0.0003211300000000 ] - [ -0.0013013500000000, -0.0014752100000000, 0.0004952200000000 ] - [ -0.0057472800000000, 0.0041596700000000, 0.0024660100000000 ] - [ 0.0006837500000000, -0.0052030100000000, -0.0024975600000000 ] - [ -0.0144704600000000, -0.0213231200000000, -0.0208229000000000 ] - [ -0.0006961400000000, -0.0031888800000000, -0.0000932100000000 ] - [ 0.0000894300000000, 0.0000366500000000, -0.0006580900000000 ] - [ -0.0006366900000000, -0.0009424900000000, -0.0004197200000000 ] - [ -0.0002205000000000, -0.0001395500000000, -0.0000546700000000 ] - [ 0.0006183700000000, 0.0001027600000000, 0.0001619300000000 ] - [ -0.0011014600000000, 0.0025299300000000, 0.0000095800000000 ] - [ 0.0010791400000000, -0.0000637700000000, -0.0020943700000000 ]- atom: 38 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015693300000000, -0.0002713200000000, 0.0029833200000000 ] - [ 0.0015970200000000, 0.0003621600000000, 0.0109666800000000 ] - [ 0.0003728400000000, 0.0014927700000000, 0.0047680100000000 ] - [ -0.0021759600000000, -0.0003241400000000, 0.0029547000000000 ] - [ -0.0037880800000000, 0.0018287800000000, 0.0027206100000000 ] - [ 0.0020340100000000, -0.0016652200000000, 0.0001866100000000 ] - [ 0.0035934600000000, 0.0006485500000000, -0.0011327900000000 ] - [ 0.0021257300000000, -0.0024807700000000, -0.0035312000000000 ] - [ -0.0000543300000000, -0.0000549000000000, -0.0013584900000000 ] - [ 0.0002501500000000, -0.0004883400000000, -0.0069713800000000 ] - [ -0.0008366400000000, -0.0010735600000000, -0.0033973000000000 ] - [ -0.0002594500000000, -0.0007844300000000, -0.0038455000000000 ] - [ 0.0001561000000000, 0.0000467900000000, -0.0012846000000000 ] - [ -0.0001511800000000, 0.0019142100000000, -0.0019029100000000 ] - [ -0.0002724500000000, -0.0001600500000000, -0.0001674600000000 ] - [ -0.0008217400000000, 0.0004506300000000, 0.0063611600000000 ] - [ 0.0013732100000000, 0.0008842500000000, 0.0017973000000000 ] - [ 0.0002607100000000, 0.0006272400000000, 0.0004752100000000 ] - [ -0.0188228800000000, -0.0314767600000000, 0.0460120300000000 ] - [ 0.0504540900000000, 0.0168964000000000, 0.0730681900000000 ] - [ -0.0000003000000000, 0.0004208500000000, 0.0008536500000000 ] - [ -0.0000743900000000, 0.0000299900000000, 0.0015637300000000 ] - [ -0.0011246000000000, 0.0039615600000000, -0.0076322600000000 ] - [ -0.0012904400000000, 0.0018109600000000, -0.0006675000000000 ] - [ -0.0001253900000000, -0.0004144500000000, -0.0009749200000000 ] - [ 0.0000229300000000, 0.0000435400000000, -0.0018940700000000 ] - [ -0.0002044000000000, -0.0000618200000000, -0.0009536100000000 ] - [ -0.0003993200000000, 0.0024810800000000, -0.0027638400000000 ] - [ -0.0000411400000000, 0.0000423500000000, -0.0017743700000000 ] - [ 0.0021051500000000, -0.0007404300000000, -0.0020755900000000 ] - [ 0.0012311000000000, 0.0003388500000000, 0.0002924400000000 ] - [ -0.0002778200000000, -0.0025201200000000, -0.0028089000000000 ] - [ -0.0002340500000000, -0.0013837400000000, -0.0007296000000000 ] - [ -0.0011705400000000, -0.0008325000000000, -0.0012023900000000 ] - [ 0.0058114700000000, 0.0113404900000000, -0.0030616000000000 ] - [ -0.0000794700000000, -0.0000580800000000, -0.0008896100000000 ] - [ -0.0059626300000000, -0.0022656600000000, -0.0071273100000000 ] - [ -0.0416031300000000, 0.0085746200000000, -0.1432219500000000 ] - [ 0.0005948300000000, -0.0000467200000000, -0.0014668700000000 ] - [ -0.0043712600000000, -0.0152858300000000, 0.0044451400000000 ] - [ -0.0000294600000000, -0.0004620300000000, -0.0003216700000000 ] - [ 0.0001099500000000, -0.0007227100000000, -0.0001497700000000 ] - [ 0.0148972700000000, -0.0027121000000000, 0.0126120200000000 ] - [ -0.0005914800000000, 0.0006081600000000, 0.0000239900000000 ] - [ 0.0002620100000000, 0.0006951600000000, 0.0009841900000000 ] - [ 0.0014088500000000, -0.0026839100000000, 0.0022181200000000 ] - [ 0.0000560800000000, 0.0002066500000000, 0.0009561900000000 ] - [ -0.0009369800000000, -0.0000516300000000, 0.0043117100000000 ] - [ 0.0003867200000000, -0.0006406100000000, 0.0013905700000000 ] - [ 0.0001962400000000, -0.0001920600000000, 0.0014518600000000 ] - [ -0.0000027000000000, -0.0005276000000000, 0.0017665700000000 ] - [ -0.0001907100000000, -0.0002752300000000, 0.0012885500000000 ] - [ -0.0002596900000000, -0.0003149500000000, 0.0020233200000000 ] - [ -0.0002443200000000, -0.0000612800000000, 0.0007048100000000 ] - [ -0.0006900700000000, 0.0005852300000000, 0.0006736200000000 ] - [ 0.0012780200000000, 0.0003995100000000, 0.0011642900000000 ] - [ -0.0004537000000000, -0.0014229500000000, 0.0010339800000000 ] - [ -0.0051606500000000, -0.0015374100000000, 0.0000837900000000 ] - [ -0.0000129900000000, -0.0005302900000000, -0.0000096800000000 ] - [ -0.0007957500000000, 0.0010317300000000, 0.0000990800000000 ] - [ -0.0005508700000000, 0.0011127400000000, -0.0013366300000000 ] - [ 0.0002845700000000, 0.0004100100000000, -0.0000969200000000 ] - [ -0.0000824700000000, -0.0001796500000000, 0.0009503000000000 ] - [ 0.0029786800000000, -0.0001016100000000, 0.0019826800000000 ] - [ -0.0009437100000000, 0.0007548000000000, -0.0019377800000000 ] - [ 0.0008095600000000, -0.0003963500000000, -0.0017256700000000 ] - [ -0.0068231000000000, -0.0034963800000000, -0.0048709600000000 ] - [ -0.0002344900000000, -0.0008476500000000, -0.0020586800000000 ] - [ 0.0089517000000000, 0.0164550900000000, 0.0031845300000000 ] - [ 0.0001873800000000, 0.0003295300000000, -0.0003565100000000 ] - [ -0.0003851300000000, 0.0001400600000000, 0.0008495800000000 ] - [ 0.0000608400000000, 0.0004300800000000, 0.0008171200000000 ] - [ 0.0003484500000000, -0.0004416300000000, 0.0006422800000000 ] - [ -0.0020862700000000, 0.0028291100000000, 0.0065254200000000 ] - [ 0.0004643000000000, -0.0024184500000000, 0.0060586100000000 ] - [ 0.0015220300000000, 0.0022214100000000, 0.0024543700000000 ]- atom: 38 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013452400000000, 0.0002175200000000, -0.0034205400000000 ] - [ -0.0019989000000000, -0.0006530800000000, -0.0108571000000000 ] - [ -0.0000161200000000, -0.0015173500000000, -0.0044040200000000 ] - [ 0.0027715400000000, 0.0002694400000000, -0.0026455500000000 ] - [ 0.0031738500000000, -0.0018892700000000, -0.0030178200000000 ] - [ -0.0023887100000000, 0.0016812200000000, -0.0005221800000000 ] - [ -0.0031751500000000, -0.0010126200000000, 0.0010501800000000 ] - [ -0.0019347500000000, 0.0024116000000000, 0.0039488500000000 ] - [ 0.0002428800000000, 0.0001140700000000, 0.0009466600000000 ] - [ 0.0001695300000000, 0.0008324200000000, 0.0070767600000000 ] - [ 0.0004980700000000, 0.0010927800000000, 0.0037574900000000 ] - [ -0.0003231900000000, 0.0008540600000000, 0.0041607600000000 ] - [ 0.0004414400000000, 0.0000096300000000, 0.0009754400000000 ] - [ 0.0004928600000000, -0.0019214900000000, 0.0015473500000000 ] - [ -0.0001524100000000, 0.0005102100000000, 0.0000607300000000 ] - [ 0.0011332400000000, -0.0006153500000000, -0.0065738300000000 ] - [ -0.0011029000000000, -0.0003865700000000, -0.0012318300000000 ] - [ 0.0000735700000000, -0.0009809400000000, -0.0007041400000000 ] - [ 0.0186215700000000, 0.0316311000000000, -0.0464371800000000 ] - [ -0.0477761800000000, -0.0155400300000000, -0.0716620200000000 ] - [ 0.0000705900000000, -0.0001625300000000, -0.0011246300000000 ] - [ 0.0001628200000000, 0.0002416600000000, -0.0016207600000000 ] - [ 0.0008181400000000, -0.0042816700000000, 0.0078778500000000 ] - [ 0.0010524100000000, -0.0012900600000000, 0.0000614400000000 ] - [ -0.0001056200000000, -0.0001044700000000, 0.0015873700000000 ] - [ -0.0003611200000000, 0.0003169800000000, 0.0016747700000000 ] - [ 0.0002888100000000, -0.0002159300000000, 0.0010129900000000 ] - [ 0.0004806700000000, -0.0027697700000000, 0.0030428200000000 ] - [ -0.0000418700000000, -0.0003021400000000, 0.0014969200000000 ] - [ -0.0022127800000000, 0.0004752700000000, 0.0020172900000000 ] - [ -0.0008946100000000, 0.0000102800000000, -0.0000733400000000 ] - [ 0.0005357700000000, 0.0019945600000000, 0.0021320200000000 ] - [ 0.0000736500000000, 0.0012445600000000, 0.0003710800000000 ] - [ 0.0010961200000000, 0.0008042400000000, 0.0009956100000000 ] - [ -0.0060726800000000, -0.0112542300000000, 0.0037098500000000 ] - [ -0.0004974800000000, 0.0003371300000000, 0.0006804300000000 ] - [ 0.0067525600000000, 0.0022854400000000, 0.0070254000000000 ] - [ 0.0380361100000000, -0.0092309100000000, 0.1427015600000000 ] - [ -0.0005583100000000, 0.0000642700000000, 0.0014331600000000 ] - [ 0.0043074900000000, 0.0151736700000000, -0.0044134200000000 ] - [ 0.0001649400000000, 0.0005666700000000, 0.0007555100000000 ] - [ -0.0009832700000000, 0.0007727700000000, 0.0002916600000000 ] - [ -0.0141193500000000, 0.0029379800000000, -0.0122785100000000 ] - [ 0.0008738100000000, -0.0005302700000000, -0.0006269500000000 ] - [ -0.0001810900000000, -0.0007236700000000, -0.0007846500000000 ] - [ -0.0012649400000000, 0.0025369200000000, -0.0018562200000000 ] - [ 0.0000890400000000, -0.0000683500000000, -0.0013308700000000 ] - [ 0.0009935800000000, 0.0000702000000000, -0.0045260000000000 ] - [ -0.0000971400000000, 0.0005650600000000, -0.0007945800000000 ] - [ 0.0003826800000000, -0.0000918600000000, -0.0016646300000000 ] - [ -0.0008801600000000, 0.0004820200000000, -0.0019146500000000 ] - [ 0.0003248000000000, 0.0001840200000000, -0.0017268100000000 ] - [ 0.0002324500000000, 0.0002923300000000, -0.0020612800000000 ] - [ 0.0002786100000000, 0.0000399400000000, -0.0006661600000000 ] - [ 0.0005655400000000, -0.0006925700000000, -0.0002324800000000 ] - [ -0.0003944700000000, -0.0004487500000000, -0.0010016800000000 ] - [ -0.0001289900000000, 0.0011565300000000, -0.0008130600000000 ] - [ 0.0049211200000000, 0.0014827800000000, -0.0006713400000000 ] - [ -0.0000523300000000, 0.0005592500000000, 0.0002205300000000 ] - [ 0.0006402100000000, -0.0008795900000000, 0.0002791200000000 ] - [ 0.0005766400000000, -0.0010063700000000, 0.0013946400000000 ] - [ -0.0003114900000000, -0.0002992800000000, 0.0000460800000000 ] - [ 0.0000510600000000, 0.0000695400000000, -0.0009030200000000 ] - [ -0.0029749200000000, -0.0000063800000000, -0.0020430400000000 ] - [ 0.0013275500000000, -0.0009399200000000, 0.0016392700000000 ] - [ -0.0005762500000000, 0.0002092000000000, 0.0016165500000000 ] - [ 0.0071059300000000, 0.0032550600000000, 0.0044920800000000 ] - [ 0.0000135600000000, 0.0005819900000000, 0.0023732700000000 ] - [ -0.0091068700000000, -0.0165187600000000, -0.0030909400000000 ] - [ -0.0005671900000000, -0.0005132800000000, 0.0006563300000000 ] - [ 0.0000043600000000, 0.0000444200000000, -0.0011542600000000 ] - [ -0.0002804800000000, -0.0002360800000000, -0.0009199700000000 ] - [ -0.0005664800000000, 0.0007144200000000, -0.0009571400000000 ] - [ 0.0023230400000000, -0.0025821400000000, -0.0062520500000000 ] - [ -0.0002487400000000, 0.0026297200000000, -0.0059898000000000 ] - [ -0.0011608800000000, -0.0020572900000000, -0.0021413600000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022686800000000, 0.0002919400000000, -0.0010140100000000 ] - [ 0.0042717100000000, -0.0025092500000000, 0.0013793900000000 ] - [ -0.0034038900000000, -0.0067809200000000, 0.0029159600000000 ] - [ -0.0115456800000000, 0.0012129800000000, 0.0017004100000000 ] - [ -0.0020538700000000, 0.0001425300000000, 0.0002817200000000 ] - [ 0.0069309600000000, -0.0002521100000000, 0.0022219900000000 ] - [ 0.0021475200000000, 0.0000412300000000, -0.0003560400000000 ] - [ -0.0036847300000000, 0.0012408600000000, -0.0050185300000000 ] - [ 0.0005340300000000, -0.0003069300000000, 0.0006583000000000 ] - [ -0.0013594100000000, 0.0002790000000000, -0.0001781000000000 ] - [ -0.0010206900000000, -0.0003605500000000, 0.0003051700000000 ] - [ 0.0005002900000000, 0.0007052500000000, 0.0003004500000000 ] - [ 0.0049107300000000, 0.0000317600000000, 0.0001404900000000 ] - [ 0.0026093700000000, -0.0005182800000000, -0.0050773300000000 ] - [ -0.0018780000000000, 0.0018756100000000, -0.0042031200000000 ] - [ -0.0027591500000000, 0.0005018900000000, 0.0008355300000000 ] - [ -0.0046614500000000, -0.0096279100000000, 0.0027959400000000 ] - [ 0.1092204100000000, -0.0330446100000000, 0.0606160800000000 ] - [ 0.0023909700000000, 0.0016136900000000, -0.0005398800000000 ] - [ -0.0039628600000000, 0.0019804900000000, 0.0004341600000000 ] - [ 0.0020026200000000, 0.0059645100000000, 0.0069639000000000 ] - [ 0.0497134300000000, 0.0265143100000000, 0.0382556500000000 ] - [ -0.0008718700000000, 0.0000089400000000, -0.0005026800000000 ] - [ -0.0026681500000000, -0.0006425500000000, -0.0006840100000000 ] - [ 0.0024168900000000, 0.0032242100000000, -0.0031310000000000 ] - [ 0.0007393800000000, 0.0004583400000000, 0.0001932500000000 ] - [ -0.0022210400000000, -0.0003403700000000, -0.0000338000000000 ] - [ -0.0012494200000000, 0.0016617800000000, 0.0015015800000000 ] - [ 0.0009873000000000, 0.0002652800000000, 0.0000232200000000 ] - [ -0.0004202800000000, -0.0008959500000000, -0.0012405000000000 ] - [ -0.0010791300000000, -0.0013413500000000, 0.0025729800000000 ] - [ 0.0014743500000000, -0.0016989300000000, 0.0006568800000000 ] - [ 0.0176674500000000, 0.0061683200000000, 0.0140292500000000 ] - [ 0.0091967700000000, 0.0046784800000000, -0.0003076300000000 ] - [ -0.0017042200000000, 0.0006552200000000, -0.0001649100000000 ] - [ 0.0122330300000000, -0.0119302500000000, 0.0051938300000000 ] - [ 0.0051147600000000, 0.0012829300000000, -0.0017606000000000 ] - [ 0.0016692400000000, -0.0043290900000000, 0.0003662400000000 ] - [ -0.2103801600000000, 0.0024916400000000, -0.1529463500000000 ] - [ -0.0006316400000000, 0.0003064400000000, 0.0010579500000000 ] - [ -0.0055648400000000, -0.0049198500000000, -0.0041699500000000 ] - [ 0.0009409600000000, -0.0006905000000000, -0.0019829700000000 ] - [ 0.0016079200000000, -0.0004565600000000, 0.0004254900000000 ] - [ -0.0044827200000000, -0.0024106500000000, 0.0163580800000000 ] - [ 0.0007069100000000, 0.0006316500000000, -0.0006538200000000 ] - [ 0.0011019400000000, -0.0001708000000000, 0.0002067500000000 ] - [ -0.0016574500000000, -0.0014937400000000, -0.0010709200000000 ] - [ 0.0003606900000000, -0.0000183900000000, 0.0000561400000000 ] - [ 0.0014051500000000, -0.0000137800000000, 0.0002132900000000 ] - [ -0.0003334500000000, -0.0004111800000000, -0.0002939500000000 ] - [ -0.0003810300000000, -0.0016141000000000, 0.0010820500000000 ] - [ 0.0019477400000000, -0.0002303600000000, 0.0000227000000000 ] - [ 0.0000568600000000, 0.0003887200000000, 0.0005287900000000 ] - [ 0.0022847400000000, 0.0005698000000000, -0.0009313400000000 ] - [ -0.0006231900000000, -0.0002903900000000, 0.0004767300000000 ] - [ -0.0009734700000000, 0.0000637900000000, -0.0003020400000000 ] - [ 0.0002973300000000, 0.0013348800000000, -0.0043836000000000 ] - [ 0.0015075000000000, 0.0032447200000000, 0.0013397500000000 ] - [ -0.0056422500000000, -0.0023985400000000, 0.0055823600000000 ] - [ -0.0007049900000000, 0.0014128400000000, -0.0017258200000000 ] - [ 0.0015521400000000, 0.0001444100000000, -0.0001935900000000 ] - [ 0.0011062200000000, 0.0003297000000000, -0.0009810200000000 ] - [ -0.0003885600000000, 0.0004950600000000, 0.0007947200000000 ] - [ -0.0015780000000000, -0.0004002100000000, -0.0006129900000000 ] - [ 0.0003614400000000, 0.0021231400000000, -0.0007111200000000 ] - [ -0.0009633600000000, -0.0020624600000000, -0.0008359100000000 ] - [ -0.0019757300000000, -0.0002193700000000, 0.0008692100000000 ] - [ 0.0220516200000000, 0.0198132800000000, 0.0154231400000000 ] - [ 0.0037334100000000, -0.0017617100000000, 0.0017496800000000 ] - [ 0.0030079300000000, 0.0003193400000000, 0.0008130200000000 ] - [ -0.0025189200000000, -0.0001163200000000, 0.0026504800000000 ] - [ -0.0010042300000000, -0.0003158400000000, 0.0003965900000000 ] - [ 0.0011207500000000, -0.0001957900000000, 0.0009123500000000 ] - [ 0.0010709300000000, 0.0005222800000000, 0.0006925100000000 ] - [ 0.0008630800000000, -0.0009101000000000, 0.0001158700000000 ] - [ 0.0002626600000000, 0.0006884700000000, -0.0001024900000000 ]- atom: 39 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024554000000000, -0.0003442700000000, 0.0005908700000000 ] - [ -0.0037571900000000, 0.0019368900000000, -0.0016057300000000 ] - [ 0.0037553500000000, 0.0067547400000000, -0.0025660300000000 ] - [ 0.0121389500000000, -0.0012855700000000, -0.0014176200000000 ] - [ 0.0014313100000000, -0.0001997900000000, -0.0006036500000000 ] - [ -0.0073175800000000, 0.0001488700000000, -0.0025941500000000 ] - [ -0.0016999000000000, -0.0003596300000000, 0.0002452100000000 ] - [ 0.0039201500000000, -0.0012914500000000, 0.0053990800000000 ] - [ -0.0003770100000000, 0.0003535600000000, -0.0010433900000000 ] - [ 0.0017792100000000, 0.0000734000000000, 0.0002816800000000 ] - [ 0.0006770900000000, 0.0003688300000000, 0.0000585900000000 ] - [ -0.0010856400000000, -0.0006465200000000, 0.0000149000000000 ] - [ -0.0042592900000000, 0.0000386900000000, -0.0004463200000000 ] - [ -0.0022863500000000, 0.0004881000000000, 0.0047429300000000 ] - [ 0.0014175900000000, -0.0015076700000000, 0.0041170800000000 ] - [ 0.0025612400000000, -0.0004246700000000, -0.0004019700000000 ] - [ 0.0048782100000000, 0.0101725400000000, -0.0021947100000000 ] - [ -0.1130106300000000, 0.0347264100000000, -0.0654074700000000 ] - [ -0.0024481700000000, -0.0013165900000000, 0.0005910700000000 ] - [ 0.0038684500000000, -0.0016997200000000, -0.0001833400000000 ] - [ -0.0020089700000000, -0.0056828800000000, -0.0073002600000000 ] - [ -0.0498982200000000, -0.0259310500000000, -0.0377934500000000 ] - [ 0.0005369900000000, -0.0003566000000000, 0.0007236100000000 ] - [ 0.0024141800000000, 0.0011554200000000, 0.0000753900000000 ] - [ -0.0026717800000000, -0.0037727000000000, 0.0038148100000000 ] - [ -0.0010783500000000, -0.0000970200000000, -0.0004023400000000 ] - [ 0.0022990000000000, 0.0000678000000000, 0.0001062000000000 ] - [ 0.0013305200000000, -0.0019033900000000, -0.0011912200000000 ] - [ -0.0010618900000000, -0.0005232300000000, -0.0002838700000000 ] - [ 0.0003262700000000, 0.0006266600000000, 0.0011883700000000 ] - [ 0.0014087600000000, 0.0016712500000000, -0.0023257800000000 ] - [ -0.0012271100000000, 0.0011745200000000, -0.0012607700000000 ] - [ -0.0180439400000000, -0.0063801600000000, -0.0146192500000000 ] - [ -0.0092116400000000, -0.0046520300000000, 0.0001009800000000 ] - [ 0.0014037900000000, -0.0005821600000000, 0.0007615300000000 ] - [ -0.0129073300000000, 0.0124003200000000, -0.0054699900000000 ] - [ -0.0042245500000000, -0.0012462300000000, 0.0016188400000000 ] - [ -0.0018023000000000, 0.0043753500000000, -0.0007865800000000 ] - [ 0.2140369300000000, -0.0049129800000000, 0.1574900600000000 ] - [ 0.0005835600000000, -0.0002902100000000, -0.0010105900000000 ] - [ 0.0057322100000000, 0.0049005900000000, 0.0045089600000000 ] - [ -0.0017860600000000, 0.0007415400000000, 0.0021328400000000 ] - [ -0.0010221500000000, 0.0007221500000000, -0.0002032000000000 ] - [ 0.0046227700000000, 0.0025208600000000, -0.0170218700000000 ] - [ -0.0006036500000000, -0.0006192000000000, 0.0008444800000000 ] - [ -0.0009456700000000, 0.0000281700000000, 0.0001607300000000 ] - [ 0.0018076100000000, 0.0016454900000000, 0.0006901500000000 ] - [ -0.0002977900000000, 0.0000443700000000, -0.0002626000000000 ] - [ -0.0011056800000000, -0.0000619300000000, 0.0003790100000000 ] - [ 0.0009088000000000, 0.0001322500000000, 0.0000713900000000 ] - [ -0.0005220700000000, 0.0015663800000000, -0.0012630200000000 ] - [ -0.0018119000000000, 0.0001289500000000, -0.0004688400000000 ] - [ -0.0000840400000000, -0.0004140800000000, -0.0005719500000000 ] - [ -0.0022386300000000, -0.0005848400000000, 0.0009509400000000 ] - [ 0.0004934100000000, 0.0001836400000000, -0.0000463700000000 ] - [ 0.0018425500000000, -0.0001168500000000, 0.0004397100000000 ] - [ -0.0008793600000000, -0.0015917600000000, 0.0045303200000000 ] - [ -0.0017881600000000, -0.0033356300000000, -0.0019498500000000 ] - [ 0.0056446000000000, 0.0024250100000000, -0.0052977500000000 ] - [ 0.0005468900000000, -0.0012609200000000, 0.0020814500000000 ] - [ -0.0015182800000000, -0.0000321700000000, 0.0002426400000000 ] - [ -0.0011320100000000, -0.0002241800000000, 0.0009466100000000 ] - [ 0.0003522700000000, -0.0006061600000000, -0.0007475700000000 ] - [ 0.0015975400000000, 0.0002860800000000, 0.0005585200000000 ] - [ 0.0000337700000000, -0.0023096600000000, 0.0004220900000000 ] - [ 0.0011986900000000, 0.0018564600000000, 0.0007556200000000 ] - [ 0.0021799600000000, -0.0000509400000000, -0.0011711900000000 ] - [ -0.0220526700000000, -0.0197862900000000, -0.0149182400000000 ] - [ -0.0039406200000000, 0.0015657600000000, -0.0015979600000000 ] - [ -0.0033801100000000, -0.0005000200000000, -0.0004957600000000 ] - [ 0.0021374800000000, 0.0003069800000000, -0.0029590900000000 ] - [ 0.0007831000000000, 0.0005002500000000, -0.0005076800000000 ] - [ -0.0013251600000000, 0.0004701200000000, -0.0012343700000000 ] - [ -0.0008500300000000, -0.0002567800000000, -0.0003843900000000 ] - [ -0.0006462400000000, 0.0011026100000000, -0.0000264400000000 ] - [ 0.0001142900000000, -0.0005030600000000, 0.0003999400000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007197700000000, -0.0039368200000000, -0.0004557500000000 ] - [ 0.0003561000000000, 0.0122232200000000, 0.0019331000000000 ] - [ -0.0025669200000000, -0.0031445300000000, 0.0025059700000000 ] - [ 0.0019452100000000, 0.0040459800000000, 0.0008603900000000 ] - [ -0.0020394700000000, -0.0032832700000000, -0.0011768000000000 ] - [ -0.0031724200000000, -0.0004926600000000, 0.0009302600000000 ] - [ 0.0003903600000000, -0.0068754800000000, -0.0001559400000000 ] - [ -0.0000650400000000, 0.0026575600000000, -0.0023381800000000 ] - [ 0.0020534700000000, 0.0024303500000000, -0.0035666800000000 ] - [ -0.0000889200000000, 0.0003462700000000, 0.0001038600000000 ] - [ -0.0002199600000000, -0.0011907600000000, 0.0001379400000000 ] - [ 0.0012166700000000, -0.0012544700000000, -0.0002874100000000 ] - [ -0.0016144300000000, -0.0001192900000000, 0.0015519500000000 ] - [ 0.0004914700000000, 0.0035709900000000, -0.0015019500000000 ] - [ 0.0013491700000000, -0.0012204600000000, 0.0027902000000000 ] - [ -0.0000524000000000, -0.0009164400000000, -0.0000695100000000 ] - [ -0.0019830600000000, -0.0019069600000000, -0.0001731900000000 ] - [ -0.0286783100000000, 0.0426651700000000, -0.0199570800000000 ] - [ 0.0022287400000000, -0.0023427400000000, -0.0003423800000000 ] - [ 0.0001879500000000, 0.0005596900000000, 0.0010886100000000 ] - [ 0.0050452100000000, -0.0067055600000000, -0.0011308900000000 ] - [ 0.0206543500000000, 0.0758759100000000, 0.0589718600000000 ] - [ -0.0001246400000000, -0.0009232300000000, -0.0000212300000000 ] - [ 0.0014365900000000, -0.0003981300000000, -0.0012885900000000 ] - [ 0.0001181000000000, 0.0008557400000000, 0.0015876900000000 ] - [ -0.0002146300000000, -0.0005158000000000, 0.0018099300000000 ] - [ 0.0006125900000000, 0.0004819900000000, -0.0000581900000000 ] - [ 0.0007310800000000, 0.0003106900000000, -0.0000346100000000 ] - [ -0.0002700600000000, -0.0016604100000000, 0.0000332200000000 ] - [ 0.0001350700000000, -0.0013231100000000, -0.0000860600000000 ] - [ -0.0001333600000000, 0.0014462700000000, -0.0005152300000000 ] - [ 0.0001354400000000, -0.0014904800000000, -0.0003247700000000 ] - [ 0.0104336600000000, -0.0033769300000000, 0.0062337400000000 ] - [ -0.0018462600000000, -0.0033836900000000, -0.0006077800000000 ] - [ -0.0005931800000000, 0.0016628100000000, 0.0006840900000000 ] - [ -0.0145906800000000, 0.0041779700000000, -0.0047606600000000 ] - [ 0.0012078300000000, -0.0001601500000000, -0.0006482500000000 ] - [ -0.0012369600000000, 0.0008442000000000, -0.0002765600000000 ] - [ 0.0033001200000000, -0.1377346100000000, -0.0509212300000000 ] - [ -0.0003102700000000, 0.0011955700000000, -0.0003062400000000 ] - [ -0.0030693700000000, 0.0123241100000000, 0.0155556800000000 ] - [ -0.0033261400000000, 0.0022208900000000, 0.0015105100000000 ] - [ 0.0003150800000000, 0.0004758500000000, -0.0002337800000000 ] - [ -0.0020706700000000, -0.0060710700000000, -0.0069599000000000 ] - [ 0.0035084900000000, 0.0083703200000000, -0.0021702000000000 ] - [ -0.0003795100000000, 0.0011685300000000, 0.0003321500000000 ] - [ -0.0009746000000000, 0.0002378600000000, -0.0036934100000000 ] - [ -0.0006572700000000, 0.0007755900000000, 0.0002372700000000 ] - [ -0.0007691100000000, -0.0000007900000000, 0.0007833500000000 ] - [ -0.0001918700000000, 0.0012621100000000, -0.0005628200000000 ] - [ -0.0014856400000000, -0.0005278700000000, -0.0001728500000000 ] - [ -0.0001135100000000, -0.0006966800000000, 0.0000867800000000 ] - [ 0.0003819300000000, -0.0000356700000000, -0.0007753600000000 ] - [ -0.0005577000000000, -0.0003278600000000, 0.0001631300000000 ] - [ -0.0000195900000000, 0.0012756700000000, 0.0001682400000000 ] - [ 0.0004908600000000, 0.0010647000000000, 0.0001138600000000 ] - [ -0.0003759000000000, -0.0012300100000000, 0.0008218800000000 ] - [ 0.0001738900000000, 0.0007663600000000, 0.0005756400000000 ] - [ -0.0028436300000000, -0.0045350700000000, -0.0068002600000000 ] - [ 0.0005429500000000, 0.0004457700000000, -0.0002170400000000 ] - [ -0.0001993600000000, 0.0009471300000000, 0.0000321500000000 ] - [ 0.0006501200000000, -0.0010765000000000, -0.0005990100000000 ] - [ 0.0002956000000000, -0.0000389100000000, 0.0002346600000000 ] - [ 0.0000998800000000, 0.0013979500000000, 0.0023666700000000 ] - [ 0.0018838000000000, 0.0015644800000000, 0.0012117400000000 ] - [ 0.0000813700000000, 0.0038519400000000, -0.0008224300000000 ] - [ -0.0017454500000000, 0.0049451600000000, -0.0001274100000000 ] - [ 0.0162271900000000, 0.0019055500000000, 0.0091666100000000 ] - [ -0.0004371700000000, -0.0010957800000000, -0.0006232400000000 ] - [ 0.0003502700000000, -0.0003970000000000, 0.0003742700000000 ] - [ 0.0007644000000000, -0.0015181700000000, -0.0012351400000000 ] - [ 0.0003931100000000, 0.0011215800000000, 0.0001778300000000 ] - [ -0.0008229500000000, -0.0012036100000000, 0.0003739600000000 ] - [ 0.0003425700000000, 0.0007643900000000, 0.0003118400000000 ] - [ -0.0001859200000000, -0.0000632300000000, 0.0001499900000000 ] - [ 0.0002154300000000, 0.0009378500000000, 0.0000270100000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005360000000000, 0.0038844000000000, 0.0000589000000000 ] - [ -0.0007335200000000, -0.0125602900000000, -0.0018166400000000 ] - [ 0.0028991400000000, 0.0031450900000000, -0.0021464000000000 ] - [ -0.0013594700000000, -0.0040997000000000, -0.0005403900000000 ] - [ 0.0014541600000000, 0.0032212200000000, 0.0008758400000000 ] - [ 0.0026642200000000, 0.0000396700000000, -0.0009138300000000 ] - [ 0.0000267800000000, 0.0065195700000000, 0.0000491200000000 ] - [ 0.0002634800000000, -0.0027169800000000, 0.0027485500000000 ] - [ -0.0018566400000000, -0.0023558900000000, 0.0031311000000000 ] - [ 0.0005118400000000, -0.0000004000000000, -0.0000036600000000 ] - [ -0.0001259500000000, 0.0011983600000000, 0.0002131500000000 ] - [ -0.0018243300000000, 0.0013178000000000, 0.0005924900000000 ] - [ 0.0022401900000000, 0.0001995100000000, -0.0018701900000000 ] - [ -0.0001429100000000, -0.0035917100000000, 0.0011181700000000 ] - [ -0.0017920300000000, 0.0015913000000000, -0.0028922700000000 ] - [ -0.0001453800000000, 0.0009741800000000, 0.0004831600000000 ] - [ 0.0022122000000000, 0.0023606100000000, 0.0008034500000000 ] - [ 0.0288578700000000, -0.0434574000000000, 0.0195515500000000 ] - [ -0.0023406100000000, 0.0026208500000000, 0.0004115400000000 ] - [ -0.0002683500000000, -0.0003020600000000, -0.0008098500000000 ] - [ -0.0049294700000000, 0.0069771100000000, 0.0008811600000000 ] - [ -0.0194616300000000, -0.0746611000000000, -0.0562589200000000 ] - [ -0.0002130900000000, 0.0005652700000000, 0.0002440100000000 ] - [ -0.0016669400000000, 0.0009207500000000, 0.0006771200000000 ] - [ -0.0003716900000000, -0.0014093000000000, -0.0009514400000000 ] - [ -0.0001105100000000, 0.0008746100000000, -0.0020446200000000 ] - [ -0.0005286900000000, -0.0007515200000000, 0.0001140700000000 ] - [ -0.0006551700000000, -0.0005758500000000, 0.0003069000000000 ] - [ 0.0001995400000000, 0.0014050600000000, -0.0003141800000000 ] - [ -0.0002202000000000, 0.0010465500000000, 0.0000152900000000 ] - [ 0.0004643600000000, -0.0010855100000000, 0.0007361400000000 ] - [ 0.0001000500000000, 0.0009779800000000, -0.0002784100000000 ] - [ -0.0105651400000000, 0.0032805800000000, -0.0065724600000000 ] - [ 0.0017780800000000, 0.0033465700000000, 0.0004001400000000 ] - [ 0.0003126900000000, -0.0015917400000000, -0.0000936700000000 ] - [ 0.0138731600000000, -0.0038962600000000, 0.0045145000000000 ] - [ -0.0003190500000000, 0.0002219400000000, 0.0004971600000000 ] - [ 0.0011141700000000, -0.0007320300000000, -0.0001653100000000 ] - [ -0.0040526400000000, 0.1376270000000000, 0.0476082900000000 ] - [ 0.0002868600000000, -0.0011751800000000, 0.0003392300000000 ] - [ 0.0031480400000000, -0.0120920100000000, -0.0149052900000000 ] - [ 0.0024375900000000, -0.0021739800000000, -0.0013708300000000 ] - [ 0.0002639400000000, -0.0001932800000000, 0.0004423600000000 ] - [ 0.0023338800000000, 0.0061751900000000, 0.0063037800000000 ] - [ -0.0034650900000000, -0.0084396600000000, 0.0023904400000000 ] - [ 0.0005265300000000, -0.0013090800000000, 0.0000382100000000 ] - [ 0.0011373200000000, -0.0000897400000000, 0.0033616200000000 ] - [ 0.0007280800000000, -0.0007474800000000, -0.0004439000000000 ] - [ 0.0010529700000000, -0.0000765800000000, -0.0001808300000000 ] - [ 0.0007688900000000, -0.0015413800000000, 0.0003613700000000 ] - [ 0.0006089500000000, 0.0004839400000000, 0.0000210500000000 ] - [ 0.0002490000000000, 0.0005959300000000, -0.0005202500000000 ] - [ -0.0004207200000000, 0.0000180100000000, 0.0007501600000000 ] - [ 0.0005968100000000, 0.0003044000000000, -0.0001250100000000 ] - [ -0.0001196900000000, -0.0013804900000000, 0.0002693500000000 ] - [ 0.0003855800000000, -0.0011242200000000, 0.0000277600000000 ] - [ -0.0002065500000000, 0.0009545900000000, -0.0006097800000000 ] - [ -0.0004572100000000, -0.0008227600000000, -0.0011663400000000 ] - [ 0.0027957400000000, 0.0045170200000000, 0.0070541000000000 ] - [ -0.0006873200000000, -0.0003136500000000, 0.0005795700000000 ] - [ 0.0002296200000000, -0.0008379900000000, 0.0000133500000000 ] - [ -0.0006811900000000, 0.0011932300000000, 0.0005475600000000 ] - [ -0.0003236500000000, -0.0000743100000000, -0.0001829600000000 ] - [ -0.0000690900000000, -0.0015178700000000, -0.0024350900000000 ] - [ -0.0015217500000000, -0.0017388600000000, -0.0015327900000000 ] - [ 0.0001336800000000, -0.0040478400000000, 0.0007094400000000 ] - [ 0.0019819400000000, -0.0052458100000000, -0.0001944600000000 ] - [ -0.0163236700000000, -0.0021882300000000, -0.0087873300000000 ] - [ 0.0002155700000000, 0.0009036000000000, 0.0007246500000000 ] - [ -0.0007329200000000, 0.0002098000000000, -0.0000716300000000 ] - [ -0.0011462200000000, 0.0017055500000000, 0.0009383000000000 ] - [ -0.0006151100000000, -0.0009355400000000, -0.0002695700000000 ] - [ 0.0006121300000000, 0.0014678400000000, -0.0006744300000000 ] - [ -0.0001226000000000, -0.0004938000000000, 0.0000063200000000 ] - [ 0.0004091700000000, 0.0002584500000000, -0.0000444100000000 ] - [ 0.0001659400000000, -0.0007560200000000, 0.0002767100000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002818800000000, -0.0008260700000000, 0.0026164100000000 ] - [ 0.0006804900000000, 0.0024956700000000, 0.0108642400000000 ] - [ -0.0015609000000000, -0.0012664500000000, 0.0040164200000000 ] - [ -0.0013222700000000, 0.0008045900000000, 0.0039688800000000 ] - [ 0.0016873900000000, 0.0000300100000000, 0.0018005800000000 ] - [ 0.0057332700000000, 0.0081729900000000, 0.0088716600000000 ] - [ -0.0011080900000000, -0.0020530900000000, 0.0000715500000000 ] - [ -0.0075988000000000, -0.0009734100000000, -0.0000704500000000 ] - [ 0.0032945800000000, -0.0005859200000000, -0.0059452400000000 ] - [ 0.0001159700000000, 0.0005732600000000, -0.0009350100000000 ] - [ -0.0006228400000000, 0.0001406400000000, -0.0013339800000000 ] - [ -0.0003686600000000, 0.0012036400000000, -0.0022708800000000 ] - [ 0.0067883800000000, 0.0029785700000000, -0.0069695200000000 ] - [ -0.0011595300000000, -0.0048413300000000, -0.0067707100000000 ] - [ -0.0046234900000000, 0.0047225100000000, -0.0008530900000000 ] - [ -0.0006741700000000, -0.0003724600000000, -0.0004764800000000 ] - [ -0.0009547600000000, -0.0065879200000000, 0.0024192900000000 ] - [ 0.0664581200000000, -0.0264330900000000, 0.0839735900000000 ] - [ -0.0019074700000000, -0.0002315500000000, 0.0018152000000000 ] - [ -0.0006863300000000, 0.0004535800000000, 0.0022442300000000 ] - [ 0.0061441500000000, 0.0002479400000000, 0.0075527400000000 ] - [ 0.0374779200000000, 0.0661655600000000, 0.1263840600000000 ] - [ -0.0004224500000000, -0.0005341900000000, -0.0001365100000000 ] - [ 0.0003554100000000, 0.0001956300000000, -0.0012774300000000 ] - [ 0.0037461200000000, 0.0050182900000000, -0.0117399700000000 ] - [ 0.0011200000000000, 0.0008397000000000, -0.0031625400000000 ] - [ -0.0014769600000000, -0.0004427400000000, -0.0022588200000000 ] - [ -0.0015032900000000, -0.0016326300000000, -0.0034865200000000 ] - [ 0.0004316500000000, 0.0012028400000000, -0.0022194900000000 ] - [ -0.0003696100000000, -0.0001442000000000, -0.0017529400000000 ] - [ 0.0002533200000000, 0.0002745500000000, -0.0001860600000000 ] - [ 0.0004920800000000, 0.0008933900000000, 0.0002956000000000 ] - [ 0.0134189100000000, 0.0037293400000000, 0.0018947400000000 ] - [ -0.0008238900000000, -0.0024432400000000, -0.0007018400000000 ] - [ -0.0000745600000000, -0.0001358500000000, -0.0010347600000000 ] - [ 0.0017976100000000, -0.0024395300000000, -0.0059561400000000 ] - [ 0.0021808600000000, 0.0015264100000000, -0.0016572200000000 ] - [ 0.0004914200000000, 0.0015471900000000, -0.0016694800000000 ] - [ -0.1546807500000000, -0.0522772800000000, -0.2838917900000000 ] - [ 0.0010166800000000, 0.0003326600000000, -0.0007690600000000 ] - [ -0.0030643800000000, 0.0127888800000000, 0.0046386500000000 ] - [ -0.0025900200000000, -0.0001682400000000, -0.0008054300000000 ] - [ 0.0000971100000000, 0.0005311800000000, -0.0006216600000000 ] - [ 0.0122391400000000, -0.0026054700000000, 0.0349860900000000 ] - [ -0.0037781100000000, -0.0050053500000000, 0.0023732400000000 ] - [ -0.0002494800000000, 0.0000662500000000, 0.0006963700000000 ] - [ -0.0007877000000000, -0.0027970700000000, 0.0033886100000000 ] - [ 0.0001926800000000, -0.0000690600000000, 0.0002514400000000 ] - [ -0.0001253700000000, -0.0001685200000000, 0.0017220400000000 ] - [ 0.0001660000000000, -0.0012321700000000, 0.0022378800000000 ] - [ 0.0029039400000000, -0.0018049200000000, 0.0058199400000000 ] - [ 0.0013330100000000, 0.0003032500000000, 0.0018260000000000 ] - [ -0.0005701700000000, 0.0007509100000000, 0.0025502900000000 ] - [ 0.0009576000000000, 0.0001320800000000, 0.0014361200000000 ] - [ -0.0005573500000000, -0.0009818400000000, 0.0009051100000000 ] - [ 0.0002083700000000, -0.0013415500000000, 0.0004689600000000 ] - [ -0.0016224800000000, 0.0008902100000000, 0.0021043500000000 ] - [ 0.0006522900000000, 0.0020270200000000, 0.0005271300000000 ] - [ 0.0116533500000000, -0.0091706400000000, 0.0213389200000000 ] - [ -0.0007405300000000, -0.0012184900000000, -0.0005994500000000 ] - [ 0.0003989600000000, -0.0002380200000000, -0.0007443700000000 ] - [ -0.0015366400000000, 0.0001713900000000, 0.0003197600000000 ] - [ 0.0001359300000000, 0.0002634500000000, 0.0014655100000000 ] - [ -0.0002981100000000, 0.0024690600000000, 0.0023111300000000 ] - [ -0.0009245400000000, 0.0011765400000000, -0.0029073000000000 ] - [ -0.0007917700000000, 0.0007609200000000, -0.0027810300000000 ] - [ 0.0018520600000000, -0.0017339100000000, -0.0027237600000000 ] - [ 0.0110068800000000, 0.0085160500000000, -0.0028701900000000 ] - [ 0.0009880900000000, -0.0010094000000000, -0.0033405700000000 ] - [ 0.0007968300000000, 0.0001565300000000, -0.0008855800000000 ] - [ -0.0027760600000000, 0.0010723900000000, 0.0062264500000000 ] - [ -0.0000471400000000, -0.0009916900000000, 0.0030426400000000 ] - [ 0.0019565800000000, -0.0003892700000000, 0.0030180800000000 ] - [ 0.0005278400000000, 0.0002498000000000, 0.0010005100000000 ] - [ 0.0009082000000000, -0.0004140800000000, 0.0016727500000000 ] - [ 0.0000213900000000, -0.0003142400000000, 0.0006881000000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000967000000000, 0.0007678900000000, -0.0030422400000000 ] - [ -0.0010713300000000, -0.0028231000000000, -0.0107336400000000 ] - [ 0.0019112800000000, 0.0012869900000000, -0.0036706300000000 ] - [ 0.0019073800000000, -0.0008809400000000, -0.0036420500000000 ] - [ -0.0022852900000000, -0.0000900900000000, -0.0021004600000000 ] - [ -0.0061130200000000, -0.0083477200000000, -0.0090603200000000 ] - [ 0.0015318800000000, 0.0017144100000000, -0.0001667900000000 ] - [ 0.0077472100000000, 0.0008911100000000, 0.0005205200000000 ] - [ -0.0030922300000000, 0.0006333400000000, 0.0055389000000000 ] - [ 0.0003034800000000, -0.0002211400000000, 0.0010386700000000 ] - [ 0.0002769800000000, -0.0001335400000000, 0.0016894800000000 ] - [ -0.0002352900000000, -0.0011327400000000, 0.0025780700000000 ] - [ -0.0062089600000000, -0.0029340400000000, 0.0066732700000000 ] - [ 0.0015276000000000, 0.0048638900000000, 0.0063953000000000 ] - [ 0.0042209200000000, -0.0043774200000000, 0.0007275300000000 ] - [ 0.0004803300000000, 0.0004295500000000, 0.0008804200000000 ] - [ 0.0011764300000000, 0.0070724900000000, -0.0018092900000000 ] - [ -0.0697437900000000, 0.0275277800000000, -0.0860510400000000 ] - [ 0.0018149800000000, 0.0004997200000000, -0.0017520200000000 ] - [ 0.0006097900000000, -0.0001887400000000, -0.0019579700000000 ] - [ -0.0060612400000000, 0.0000384800000000, -0.0077913700000000 ] - [ -0.0348451000000000, -0.0612628400000000, -0.1211818200000000 ] - [ 0.0000879300000000, 0.0001813600000000, 0.0003722700000000 ] - [ -0.0005951700000000, 0.0003225800000000, 0.0006770300000000 ] - [ -0.0039640200000000, -0.0055102300000000, 0.0123191800000000 ] - [ -0.0014481100000000, -0.0004797600000000, 0.0029367200000000 ] - [ 0.0015639500000000, 0.0001641000000000, 0.0023180500000000 ] - [ 0.0015693100000000, 0.0013669400000000, 0.0037490800000000 ] - [ -0.0005053600000000, -0.0014664600000000, 0.0019440500000000 ] - [ 0.0002850600000000, -0.0001322500000000, 0.0016838600000000 ] - [ 0.0000714300000000, 0.0000826000000000, 0.0003908900000000 ] - [ -0.0002598700000000, -0.0014096100000000, -0.0009090100000000 ] - [ -0.0136279000000000, -0.0038628100000000, -0.0021851700000000 ] - [ 0.0007396900000000, 0.0023883600000000, 0.0004987000000000 ] - [ -0.0002093300000000, 0.0002094900000000, 0.0016369900000000 ] - [ -0.0023279000000000, 0.0026635700000000, 0.0057888000000000 ] - [ -0.0013015200000000, -0.0014705700000000, 0.0015129000000000 ] - [ -0.0006260400000000, -0.0014380300000000, 0.0012311800000000 ] - [ 0.1557819000000000, 0.0462876400000000, 0.2799090500000000 ] - [ -0.0010516300000000, -0.0003118600000000, 0.0007974900000000 ] - [ 0.0032035900000000, -0.0125967200000000, -0.0042209600000000 ] - [ 0.0017171100000000, 0.0002165500000000, 0.0009386600000000 ] - [ 0.0004802900000000, -0.0002548500000000, 0.0008260300000000 ] - [ -0.0116699700000000, 0.0026659900000000, -0.0350202400000000 ] - [ 0.0038338600000000, 0.0049618300000000, -0.0021544600000000 ] - [ 0.0003995400000000, -0.0002064600000000, -0.0003312600000000 ] - [ 0.0009255700000000, 0.0029146200000000, -0.0037573100000000 ] - [ -0.0001188400000000, 0.0000920400000000, -0.0004641600000000 ] - [ 0.0004126900000000, 0.0000958800000000, -0.0011264000000000 ] - [ 0.0004100300000000, 0.0009518200000000, -0.0024488300000000 ] - [ -0.0037596500000000, 0.0017337600000000, -0.0059312700000000 ] - [ -0.0011964500000000, -0.0004041400000000, -0.0022574300000000 ] - [ 0.0005310800000000, -0.0007753300000000, -0.0025795900000000 ] - [ -0.0009246700000000, -0.0001570500000000, -0.0013967000000000 ] - [ 0.0004232400000000, 0.0008828600000000, -0.0004669100000000 ] - [ 0.0006709300000000, 0.0012916000000000, -0.0003211300000000 ] - [ 0.0010549200000000, -0.0011670800000000, -0.0018796100000000 ] - [ -0.0009408700000000, -0.0020932900000000, -0.0011122500000000 ] - [ -0.0118878200000000, 0.0093316600000000, -0.0214066000000000 ] - [ 0.0006020400000000, 0.0013586800000000, 0.0009776400000000 ] - [ -0.0003695500000000, 0.0003446100000000, 0.0007952500000000 ] - [ 0.0015021100000000, -0.0000622700000000, -0.0003698400000000 ] - [ -0.0001661300000000, -0.0003712600000000, -0.0014203200000000 ] - [ 0.0003309800000000, -0.0026023700000000, -0.0023744400000000 ] - [ 0.0013056700000000, -0.0013559200000000, 0.0026040200000000 ] - [ 0.0010071600000000, -0.0009623900000000, 0.0026737600000000 ] - [ -0.0016255400000000, 0.0014656100000000, 0.0024008500000000 ] - [ -0.0112904000000000, -0.0087820100000000, 0.0030690200000000 ] - [ -0.0012038600000000, 0.0008154700000000, 0.0034380300000000 ] - [ -0.0011805400000000, -0.0003362900000000, 0.0011740400000000 ] - [ 0.0023753200000000, -0.0008861100000000, -0.0065035500000000 ] - [ -0.0001771100000000, 0.0011894100000000, -0.0031480200000000 ] - [ -0.0021816000000000, 0.0006613100000000, -0.0033343400000000 ] - [ -0.0003092500000000, 0.0000223800000000, -0.0006815100000000 ] - [ -0.0006788400000000, 0.0006006900000000, -0.0015612300000000 ] - [ 0.0003637700000000, 0.0004983700000000, -0.0003835400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0047635800000000, -0.0009141400000000, 0.0004759900000000 ] - [ -0.0008651700000000, -0.0006106400000000, -0.0002954900000000 ] - [ 0.0111968800000000, 0.0001751900000000, -0.0027067200000000 ] - [ 0.0023713400000000, 0.0004608500000000, 0.0001965900000000 ] - [ 0.0003657100000000, 0.0006696900000000, 0.0024018500000000 ] - [ -0.0010670100000000, -0.0008210700000000, -0.0002064600000000 ] - [ -0.0017623100000000, 0.0000902000000000, -0.0000769700000000 ] - [ 0.0004479800000000, -0.0002563400000000, 0.0011547200000000 ] - [ -0.0001023400000000, 0.0005108000000000, -0.0002367000000000 ] - [ 0.0010986400000000, 0.0001516500000000, -0.0001061800000000 ] - [ 0.0007229400000000, -0.0004250200000000, -0.0005633800000000 ] - [ -0.0015435100000000, 0.0000968100000000, -0.0003993900000000 ] - [ -0.0015302400000000, -0.0004927800000000, -0.0004535400000000 ] - [ -0.0001401900000000, 0.0001266700000000, -0.0000429400000000 ] - [ -0.0007799500000000, 0.0032700300000000, 0.0019911100000000 ] - [ 0.0051144200000000, -0.0053182100000000, 0.0006412900000000 ] - [ 0.0015174400000000, -0.0009668700000000, 0.0001271900000000 ] - [ -0.0007963600000000, 0.0010884700000000, 0.0002347700000000 ] - [ -0.0017640600000000, 0.0014063400000000, 0.0012267800000000 ] - [ 0.0009622500000000, 0.0005277900000000, 0.0008609700000000 ] - [ -0.0010937800000000, 0.0016633400000000, -0.0019118200000000 ] - [ -0.0029350600000000, 0.0001239400000000, 0.0003742500000000 ] - [ 0.0008416400000000, -0.0000592300000000, 0.0010342200000000 ] - [ 0.0017195000000000, 0.0006017700000000, -0.0003174500000000 ] - [ -0.0006890100000000, -0.0005260200000000, 0.0005716000000000 ] - [ -0.0005201800000000, -0.0005533100000000, -0.0010140500000000 ] - [ 0.0008480000000000, 0.0000047800000000, 0.0001061700000000 ] - [ -0.0000275600000000, 0.0007675600000000, -0.0004313800000000 ] - [ -0.0020317700000000, 0.0007321400000000, -0.0001496700000000 ] - [ 0.0011737800000000, -0.0012863900000000, 0.0011381000000000 ] - [ 0.0016696500000000, -0.0006745900000000, -0.0011231100000000 ] - [ -0.0023396200000000, -0.0002403900000000, -0.0019449900000000 ] - [ -0.0003605400000000, -0.0002891100000000, -0.0000637800000000 ] - [ -0.0011824300000000, 0.0021457900000000, 0.0002306400000000 ] - [ 0.0036931800000000, -0.0008092600000000, 0.0005187300000000 ] - [ 0.0015548400000000, -0.0030180900000000, 0.0004254400000000 ] - [ -0.0010035900000000, -0.0001274500000000, -0.0003747200000000 ] - [ 0.0002598200000000, -0.0010904900000000, -0.0007833400000000 ] - [ 0.0015518200000000, -0.0002058500000000, 0.0003670600000000 ] - [ 0.0011015000000000, -0.0006511000000000, -0.0014980700000000 ] - [ 0.0010973800000000, -0.0006199100000000, 0.0005178300000000 ] - [ -0.0005639500000000, -0.0010835600000000, 0.0017648800000000 ] - [ -0.0008604800000000, 0.0004045000000000, -0.0002797500000000 ] - [ 0.0010585800000000, 0.0005288700000000, -0.0007780500000000 ] - [ 0.0033559500000000, 0.0008371700000000, 0.0008212400000000 ] - [ -0.0011949600000000, -0.0001860600000000, 0.0000639000000000 ] - [ 0.0007115900000000, 0.0006745400000000, 0.0001634200000000 ] - [ -0.0002156400000000, 0.0000117200000000, -0.0001440600000000 ] - [ -0.0005261300000000, -0.0000627500000000, 0.0003697500000000 ] - [ 0.0012698600000000, 0.0000252300000000, -0.0002178300000000 ] - [ 0.0001048500000000, -0.0001346500000000, 0.0002005900000000 ] - [ -0.0004368900000000, -0.0003624100000000, -0.0001491300000000 ] - [ -0.0003913500000000, 0.0002983400000000, -0.0001677900000000 ] - [ -0.0015711400000000, -0.0000882300000000, 0.0003379300000000 ] - [ 0.0029944700000000, 0.0006976300000000, -0.0027830100000000 ] - [ 0.0022510800000000, -0.0002571700000000, 0.0007718300000000 ] - [ -0.0002304800000000, 0.0000041600000000, 0.0006585800000000 ] - [ -0.0011324000000000, 0.0016874200000000, -0.0010918900000000 ] - [ 0.0016176600000000, -0.0006622800000000, 0.0001393300000000 ] - [ 0.0022089000000000, 0.0019193900000000, 0.0023153800000000 ] - [ -0.0302312900000000, -0.0029575500000000, -0.0029372800000000 ] - [ -0.0001693900000000, 0.0000311700000000, -0.0001198400000000 ] - [ 0.0001223700000000, -0.0001104700000000, -0.0000391400000000 ] - [ 0.0004225300000000, -0.0000450500000000, 0.0000175700000000 ] - [ 0.0010584800000000, 0.0017306500000000, -0.0000300600000000 ] - [ 0.0039787200000000, -0.0003944900000000, 0.0018654000000000 ] - [ 0.0013824800000000, -0.0004075000000000, -0.0005796600000000 ] - [ 0.0031887000000000, 0.0044249900000000, -0.0021688000000000 ] - [ -0.0005451400000000, -0.0000799400000000, -0.0001545600000000 ] - [ -0.0013650800000000, 0.0000985100000000, -0.0007031600000000 ] - [ 0.0003084200000000, 0.0001329900000000, -0.0002782500000000 ] - [ 0.0006308900000000, -0.0000016000000000, -0.0004155300000000 ] - [ -0.0006738200000000, -0.0003833200000000, -0.0006715200000000 ] - [ -0.0011295000000000, 0.0003848600000000, 0.0001208800000000 ] - [ 0.0010012300000000, -0.0010578900000000, 0.0024773100000000 ] - [ 0.0015603900000000, -0.0002747800000000, 0.0017261600000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045579900000000, 0.0008374700000000, -0.0008819100000000 ] - [ 0.0004342300000000, 0.0002685200000000, 0.0004047600000000 ] - [ -0.0113274600000000, -0.0004417900000000, 0.0033203200000000 ] - [ -0.0017671100000000, -0.0005231900000000, 0.0001122300000000 ] - [ -0.0009250200000000, -0.0006939900000000, -0.0026330700000000 ] - [ 0.0007255900000000, 0.0008181700000000, -0.0001574400000000 ] - [ 0.0021889500000000, -0.0004486500000000, -0.0000389800000000 ] - [ -0.0002649500000000, 0.0001998900000000, -0.0007484200000000 ] - [ 0.0002967200000000, -0.0004488700000000, -0.0001755000000000 ] - [ -0.0006763700000000, 0.0002006100000000, 0.0002061300000000 ] - [ -0.0010763500000000, 0.0004261700000000, 0.0009069300000000 ] - [ 0.0009390300000000, -0.0000384300000000, 0.0007055300000000 ] - [ 0.0021281000000000, 0.0005603700000000, 0.0001510900000000 ] - [ 0.0004863100000000, -0.0001145900000000, -0.0003128300000000 ] - [ 0.0004215000000000, -0.0029573400000000, -0.0021259300000000 ] - [ -0.0053094500000000, 0.0055026000000000, -0.0003051000000000 ] - [ -0.0012626600000000, 0.0014885000000000, 0.0004856500000000 ] - [ 0.0011311300000000, -0.0014402300000000, -0.0004590000000000 ] - [ 0.0016705700000000, -0.0011493100000000, -0.0011739300000000 ] - [ -0.0010494700000000, -0.0002621400000000, -0.0005806800000000 ] - [ 0.0011805800000000, -0.0013869400000000, 0.0016312500000000 ] - [ 0.0030354000000000, 0.0001535900000000, -0.0004407200000000 ] - [ -0.0011874600000000, -0.0002972100000000, -0.0008086300000000 ] - [ -0.0019515700000000, -0.0000890800000000, -0.0002885700000000 ] - [ 0.0004510400000000, 0.0000121700000000, 0.0000334400000000 ] - [ 0.0001864800000000, 0.0009055700000000, 0.0007969700000000 ] - [ -0.0007502000000000, -0.0002802900000000, -0.0000482300000000 ] - [ 0.0000964400000000, -0.0010192700000000, 0.0007059100000000 ] - [ 0.0019513100000000, -0.0009901600000000, -0.0001219300000000 ] - [ -0.0012368300000000, 0.0010074500000000, -0.0012040400000000 ] - [ -0.0013544700000000, 0.0010264500000000, 0.0013482300000000 ] - [ 0.0025623900000000, -0.0002809700000000, 0.0013514400000000 ] - [ 0.0002062500000000, 0.0001450800000000, -0.0003059600000000 ] - [ 0.0011327200000000, -0.0021698400000000, -0.0004441300000000 ] - [ -0.0040140300000000, 0.0008927400000000, 0.0000777600000000 ] - [ -0.0021242800000000, 0.0032694900000000, -0.0006317300000000 ] - [ 0.0018780100000000, 0.0001596300000000, 0.0002267100000000 ] - [ -0.0003861700000000, 0.0011984300000000, 0.0003443700000000 ] - [ -0.0015187200000000, 0.0002233100000000, -0.0004016200000000 ] - [ -0.0011368400000000, 0.0006805700000000, 0.0015406500000000 ] - [ -0.0009677300000000, 0.0007165000000000, -0.0000785200000000 ] - [ -0.0003210500000000, 0.0011344400000000, -0.0016147300000000 ] - [ 0.0014396000000000, -0.0001266500000000, 0.0004860900000000 ] - [ -0.0007736600000000, -0.0004585400000000, 0.0001870200000000 ] - [ -0.0033115600000000, -0.0008718300000000, -0.0006281800000000 ] - [ 0.0013423200000000, 0.0000479200000000, 0.0003006700000000 ] - [ -0.0005680400000000, -0.0005420600000000, -0.0005334600000000 ] - [ 0.0002889600000000, 0.0000159400000000, -0.0000627400000000 ] - [ 0.0008088400000000, -0.0000120200000000, 0.0002307000000000 ] - [ -0.0006903200000000, -0.0002975200000000, 0.0000012200000000 ] - [ -0.0009784300000000, 0.0000802400000000, -0.0003416100000000 ] - [ 0.0005693600000000, 0.0002599000000000, -0.0002824200000000 ] - [ 0.0003492200000000, -0.0003208700000000, 0.0001343500000000 ] - [ 0.0016043000000000, 0.0000808000000000, -0.0002911800000000 ] - [ -0.0031024800000000, -0.0007890000000000, 0.0031705300000000 ] - [ -0.0013731200000000, 0.0002057600000000, -0.0006340500000000 ] - [ -0.0003426400000000, -0.0002856500000000, -0.0004498300000000 ] - [ 0.0008330000000000, -0.0017641800000000, 0.0004934000000000 ] - [ -0.0016844500000000, 0.0006848100000000, 0.0000702300000000 ] - [ -0.0023784700000000, -0.0018025700000000, -0.0019682400000000 ] - [ 0.0306889300000000, 0.0033169100000000, 0.0027511900000000 ] - [ 0.0001384200000000, 0.0000777900000000, 0.0000717700000000 ] - [ -0.0001501200000000, 0.0000003500000000, 0.0000880200000000 ] - [ -0.0003925800000000, -0.0000636100000000, -0.0000673100000000 ] - [ -0.0006747900000000, -0.0018947100000000, -0.0002648500000000 ] - [ -0.0037027200000000, 0.0001948000000000, -0.0019254200000000 ] - [ -0.0011623100000000, 0.0001441200000000, 0.0002689600000000 ] - [ -0.0034419400000000, -0.0047484000000000, 0.0025049400000000 ] - [ 0.0003275100000000, -0.0001166900000000, 0.0002559900000000 ] - [ 0.0009902300000000, -0.0002819400000000, 0.0010048400000000 ] - [ -0.0006906400000000, 0.0000485500000000, -0.0000238700000000 ] - [ -0.0008529200000000, 0.0001936600000000, 0.0003095700000000 ] - [ 0.0004484500000000, 0.0006477700000000, 0.0003514000000000 ] - [ 0.0013413400000000, -0.0001236400000000, 0.0002145900000000 ] - [ -0.0007761700000000, 0.0012372000000000, -0.0023553000000000 ] - [ -0.0011756600000000, 0.0004679500000000, -0.0014347800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007015700000000, 0.0010041500000000, 0.0000819300000000 ] - [ -0.0005216000000000, -0.0022311600000000, 0.0000476600000000 ] - [ 0.0031009300000000, 0.0026644000000000, -0.0007149800000000 ] - [ 0.0013580000000000, -0.0038865800000000, 0.0011034500000000 ] - [ -0.0003646300000000, 0.0032814300000000, 0.0044137500000000 ] - [ -0.0006766700000000, -0.0013052600000000, -0.0001038000000000 ] - [ -0.0000145300000000, 0.0008949100000000, 0.0001175000000000 ] - [ 0.0000439800000000, -0.0008759400000000, 0.0009964100000000 ] - [ 0.0003041600000000, -0.0003605500000000, -0.0001620900000000 ] - [ -0.0001529400000000, -0.0002196300000000, 0.0008610600000000 ] - [ -0.0003170800000000, 0.0019260900000000, 0.0000540700000000 ] - [ 0.0006595500000000, 0.0003895800000000, 0.0004950200000000 ] - [ 0.0002481700000000, -0.0000890600000000, -0.0006906400000000 ] - [ -0.0004865200000000, -0.0019570400000000, 0.0000517400000000 ] - [ 0.0025833600000000, -0.0003734500000000, -0.0016248800000000 ] - [ -0.0045682500000000, 0.0140391700000000, -0.0006305800000000 ] - [ -0.0017071900000000, -0.0020655200000000, -0.0001242500000000 ] - [ 0.0000183800000000, -0.0020305200000000, -0.0009485500000000 ] - [ 0.0009961900000000, 0.0012237100000000, -0.0001928500000000 ] - [ 0.0010842000000000, -0.0014111400000000, -0.0015515300000000 ] - [ 0.0013105600000000, 0.0011461400000000, 0.0009454000000000 ] - [ -0.0009419600000000, -0.0002415000000000, 0.0007580200000000 ] - [ 0.0000776600000000, 0.0007621300000000, -0.0001575000000000 ] - [ -0.0003999200000000, 0.0012130100000000, 0.0008939100000000 ] - [ 0.0001251600000000, -0.0008796300000000, 0.0006107200000000 ] - [ -0.0005995600000000, 0.0001802200000000, -0.0008312300000000 ] - [ 0.0002147200000000, -0.0011316800000000, -0.0011749100000000 ] - [ 0.0007241100000000, -0.0034569200000000, 0.0001686700000000 ] - [ 0.0000180800000000, 0.0006692900000000, -0.0002386800000000 ] - [ -0.0016037800000000, 0.0015106100000000, 0.0012057900000000 ] - [ -0.0010595700000000, -0.0006504300000000, -0.0015523700000000 ] - [ 0.0002173200000000, 0.0019465900000000, -0.0007271600000000 ] - [ 0.0007128600000000, 0.0018252300000000, 0.0001204900000000 ] - [ 0.0023725400000000, 0.0051564800000000, -0.0001541900000000 ] - [ -0.0005251100000000, -0.0013400400000000, 0.0004294000000000 ] - [ -0.0028627700000000, 0.0029277600000000, -0.0006922100000000 ] - [ 0.0007332200000000, 0.0039564100000000, 0.0011886100000000 ] - [ -0.0017114100000000, 0.0012087800000000, 0.0008474900000000 ] - [ 0.0001063700000000, 0.0009034600000000, -0.0003049900000000 ] - [ -0.0002926800000000, -0.0011255100000000, -0.0001010500000000 ] - [ -0.0001298400000000, -0.0003002600000000, -0.0001365800000000 ] - [ -0.0011172600000000, -0.0004543900000000, -0.0014356900000000 ] - [ -0.0000470300000000, 0.0002163800000000, 0.0010811100000000 ] - [ 0.0003833100000000, 0.0007220800000000, -0.0009844100000000 ] - [ 0.0025275000000000, 0.0007615100000000, 0.0008747900000000 ] - [ 0.0000314500000000, -0.0012587900000000, -0.0000078200000000 ] - [ 0.0003657500000000, 0.0007151100000000, -0.0000124100000000 ] - [ -0.0000498900000000, -0.0006235800000000, -0.0002522900000000 ] - [ 0.0002970400000000, -0.0001506800000000, 0.0003871700000000 ] - [ 0.0003567700000000, -0.0006387000000000, 0.0001674200000000 ] - [ -0.0009368200000000, 0.0009111700000000, -0.0005751100000000 ] - [ 0.0003696900000000, 0.0014651700000000, -0.0000955600000000 ] - [ 0.0005345200000000, 0.0000035200000000, -0.0003371700000000 ] - [ 0.0003600600000000, 0.0014449100000000, 0.0025434300000000 ] - [ 0.0003462600000000, -0.0017716600000000, 0.0001790500000000 ] - [ 0.0005164100000000, -0.0007734400000000, 0.0001081500000000 ] - [ -0.0000957300000000, 0.0010351100000000, 0.0009988500000000 ] - [ 0.0025636100000000, 0.0026069400000000, -0.0021330900000000 ] - [ -0.0007202300000000, 0.0012967500000000, 0.0000530800000000 ] - [ 0.0017239700000000, 0.0000753300000000, 0.0015184200000000 ] - [ -0.0029395900000000, -0.0351777800000000, 0.0047685100000000 ] - [ 0.0000094700000000, 0.0004386200000000, -0.0000907200000000 ] - [ -0.0000702000000000, -0.0001966600000000, 0.0000456700000000 ] - [ 0.0000044800000000, 0.0001231000000000, 0.0000611500000000 ] - [ 0.0015516000000000, 0.0008451300000000, 0.0002565500000000 ] - [ -0.0002475600000000, -0.0012263300000000, -0.0002821400000000 ] - [ 0.0000272000000000, -0.0003763500000000, -0.0001738100000000 ] - [ 0.0011980300000000, 0.0025187600000000, -0.0012363700000000 ] - [ -0.0005065300000000, 0.0011960000000000, 0.0002850100000000 ] - [ -0.0001762400000000, 0.0004806800000000, -0.0010904400000000 ] - [ -0.0003292000000000, 0.0006463900000000, -0.0001900000000000 ] - [ -0.0005744300000000, -0.0005130200000000, 0.0003702200000000 ] - [ -0.0001747300000000, 0.0010930800000000, 0.0002217500000000 ] - [ 0.0005173800000000, -0.0005309200000000, -0.0018037400000000 ] - [ -0.0020509900000000, 0.0035760100000000, -0.0054376600000000 ] - [ -0.0010199700000000, -0.0013771700000000, -0.0003579700000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005222500000000, -0.0010538800000000, -0.0005020800000000 ] - [ 0.0001119800000000, 0.0018754300000000, 0.0000490200000000 ] - [ -0.0028846400000000, -0.0027228900000000, 0.0011337700000000 ] - [ -0.0007717000000000, 0.0038239600000000, -0.0008096700000000 ] - [ -0.0001643300000000, -0.0033482000000000, -0.0046308200000000 ] - [ 0.0003347000000000, 0.0013115200000000, -0.0002593900000000 ] - [ 0.0004422500000000, -0.0012491200000000, -0.0002180600000000 ] - [ 0.0001512100000000, 0.0008113500000000, -0.0005821600000000 ] - [ -0.0001128100000000, 0.0004186200000000, -0.0002466500000000 ] - [ 0.0005681600000000, 0.0005766900000000, -0.0007488600000000 ] - [ -0.0000304800000000, -0.0019214200000000, 0.0002970200000000 ] - [ -0.0012482400000000, -0.0003177400000000, -0.0001835900000000 ] - [ 0.0003493000000000, 0.0001465900000000, 0.0003850300000000 ] - [ 0.0008255200000000, 0.0019600600000000, -0.0004015000000000 ] - [ -0.0029615000000000, 0.0006522000000000, 0.0014760000000000 ] - [ 0.0040678400000000, -0.0133831900000000, 0.0007683900000000 ] - [ 0.0019247100000000, 0.0025954900000000, 0.0007289200000000 ] - [ 0.0003149300000000, 0.0016764800000000, 0.0007263400000000 ] - [ -0.0010779000000000, -0.0009313700000000, 0.0002532600000000 ] - [ -0.0011505800000000, 0.0016802100000000, 0.0018056900000000 ] - [ -0.0012341400000000, -0.0009068600000000, -0.0012223500000000 ] - [ 0.0010234000000000, 0.0005100700000000, -0.0008249900000000 ] - [ -0.0004151300000000, -0.0011061400000000, 0.0003911500000000 ] - [ 0.0001616100000000, -0.0007085000000000, -0.0015000200000000 ] - [ -0.0003560600000000, 0.0003663100000000, 0.0000008300000000 ] - [ 0.0002627900000000, 0.0001820900000000, 0.0006194000000000 ] - [ -0.0001293900000000, 0.0008540300000000, 0.0012377500000000 ] - [ -0.0006429400000000, 0.0031772000000000, 0.0001117300000000 ] - [ -0.0000886100000000, -0.0009422000000000, -0.0000382100000000 ] - [ 0.0015154900000000, -0.0017594200000000, -0.0012673900000000 ] - [ 0.0013917100000000, 0.0009843000000000, 0.0017908000000000 ] - [ 0.0000130700000000, -0.0024688800000000, 0.0001109100000000 ] - [ -0.0008544800000000, -0.0019626400000000, -0.0004882100000000 ] - [ -0.0024871700000000, -0.0052441700000000, -0.0000551000000000 ] - [ 0.0002445700000000, 0.0014138300000000, 0.0001689900000000 ] - [ 0.0023225600000000, -0.0026692800000000, 0.0004888800000000 ] - [ 0.0001473600000000, -0.0038658800000000, -0.0013202800000000 ] - [ 0.0015666900000000, -0.0011102100000000, -0.0012716200000000 ] - [ -0.0000702400000000, -0.0008815000000000, 0.0002777000000000 ] - [ 0.0002612600000000, 0.0011443300000000, 0.0001324900000000 ] - [ 0.0002633400000000, 0.0004090800000000, 0.0005725600000000 ] - [ 0.0002428700000000, 0.0005160800000000, 0.0015808600000000 ] - [ 0.0006281700000000, 0.0000513100000000, -0.0008661400000000 ] - [ -0.0000978300000000, -0.0006446300000000, 0.0003838200000000 ] - [ -0.0024884800000000, -0.0007938900000000, -0.0006808700000000 ] - [ 0.0001197600000000, 0.0011214800000000, 0.0003610400000000 ] - [ -0.0002222200000000, -0.0005834800000000, -0.0003606400000000 ] - [ 0.0001174900000000, 0.0006448400000000, 0.0000404100000000 ] - [ -0.0000091100000000, 0.0000807700000000, 0.0002067500000000 ] - [ 0.0002165200000000, 0.0003616600000000, -0.0003801000000000 ] - [ 0.0000515900000000, -0.0009612300000000, 0.0004252200000000 ] - [ -0.0002341500000000, -0.0015615100000000, -0.0003447400000000 ] - [ -0.0005666100000000, -0.0000322000000000, 0.0002976800000000 ] - [ -0.0003259600000000, -0.0014711100000000, -0.0025282300000000 ] - [ -0.0004953300000000, 0.0016692400000000, 0.0002741100000000 ] - [ 0.0003576700000000, 0.0007264700000000, 0.0000366600000000 ] - [ -0.0004846800000000, -0.0013055000000000, -0.0007932400000000 ] - [ -0.0028225600000000, -0.0026576600000000, 0.0015105500000000 ] - [ 0.0006563300000000, -0.0012683900000000, 0.0001554800000000 ] - [ -0.0018776100000000, 0.0000729200000000, -0.0011516300000000 ] - [ 0.0033309700000000, 0.0348008300000000, -0.0044335500000000 ] - [ -0.0000370200000000, -0.0003291400000000, 0.0000441900000000 ] - [ 0.0000405500000000, 0.0000882900000000, 0.0000017600000000 ] - [ 0.0000232900000000, -0.0002360700000000, -0.0001096200000000 ] - [ -0.0011603700000000, -0.0010342900000000, -0.0005524800000000 ] - [ 0.0004513800000000, 0.0010396100000000, 0.0001710800000000 ] - [ 0.0001892900000000, 0.0001017100000000, -0.0001391200000000 ] - [ -0.0014036000000000, -0.0027752200000000, 0.0015447500000000 ] - [ 0.0002817700000000, -0.0013887800000000, -0.0001735900000000 ] - [ -0.0002076700000000, -0.0006626300000000, 0.0014030900000000 ] - [ -0.0000521000000000, -0.0004628200000000, -0.0001150200000000 ] - [ 0.0003566300000000, 0.0007130200000000, -0.0004785600000000 ] - [ -0.0000451300000000, -0.0008211700000000, -0.0005389700000000 ] - [ -0.0002967900000000, 0.0007860900000000, 0.0021165100000000 ] - [ 0.0022528200000000, -0.0033493900000000, 0.0054727100000000 ] - [ 0.0014037800000000, 0.0015484000000000, 0.0006641300000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004857900000000, 0.0000609900000000, 0.0017314300000000 ] - [ -0.0002273400000000, 0.0000929600000000, 0.0009179300000000 ] - [ -0.0042628500000000, -0.0004960800000000, 0.0044759800000000 ] - [ -0.0000828700000000, 0.0007774200000000, 0.0008617000000000 ] - [ -0.0017648600000000, 0.0029924800000000, 0.0112255700000000 ] - [ -0.0005564200000000, -0.0014244800000000, 0.0006980300000000 ] - [ -0.0006632300000000, 0.0007356700000000, -0.0003380900000000 ] - [ 0.0000509100000000, 0.0004254400000000, -0.0008213300000000 ] - [ -0.0001956300000000, 0.0004834800000000, -0.0017858000000000 ] - [ 0.0002505900000000, 0.0002772900000000, -0.0019370600000000 ] - [ -0.0009751200000000, -0.0008315100000000, -0.0037419000000000 ] - [ -0.0011575800000000, 0.0002493800000000, -0.0008001300000000 ] - [ 0.0005041000000000, -0.0000111000000000, -0.0007044600000000 ] - [ 0.0006352500000000, 0.0001198700000000, -0.0006358100000000 ] - [ 0.0022163800000000, -0.0026482800000000, 0.0010534400000000 ] - [ 0.0012405600000000, -0.0034528700000000, 0.0028890500000000 ] - [ 0.0005605100000000, 0.0003676200000000, 0.0024204500000000 ] - [ 0.0001575600000000, -0.0001447400000000, 0.0009916800000000 ] - [ 0.0001765000000000, -0.0005368300000000, 0.0011766200000000 ] - [ 0.0000615600000000, -0.0007110000000000, 0.0011484700000000 ] - [ -0.0008624900000000, 0.0013682200000000, 0.0012678500000000 ] - [ 0.0007626200000000, 0.0006872300000000, 0.0000844100000000 ] - [ 0.0007761200000000, -0.0011813000000000, -0.0014832600000000 ] - [ 0.0001602500000000, 0.0015534900000000, -0.0023287000000000 ] - [ -0.0004623900000000, -0.0007226700000000, -0.0001835200000000 ] - [ 0.0001495600000000, -0.0004577300000000, -0.0036308300000000 ] - [ 0.0006804500000000, -0.0000419300000000, -0.0017480400000000 ] - [ -0.0007105000000000, 0.0008896300000000, -0.0004101000000000 ] - [ 0.0012517400000000, -0.0004697800000000, -0.0014438300000000 ] - [ 0.0017873700000000, 0.0013625400000000, -0.0015969200000000 ] - [ -0.0005478700000000, -0.0009056400000000, 0.0013749600000000 ] - [ -0.0011852400000000, -0.0004982000000000, 0.0010172900000000 ] - [ -0.0001063300000000, -0.0002546100000000, -0.0009454400000000 ] - [ 0.0001932100000000, -0.0003497700000000, -0.0014380300000000 ] - [ -0.0002687700000000, 0.0002898200000000, -0.0010102400000000 ] - [ -0.0001395600000000, -0.0003741800000000, -0.0017783900000000 ] - [ 0.0002688800000000, 0.0002761300000000, -0.0015957400000000 ] - [ 0.0003032900000000, 0.0004521700000000, -0.0015846100000000 ] - [ -0.0001998300000000, 0.0000221500000000, -0.0007862100000000 ] - [ -0.0009845900000000, 0.0005845000000000, 0.0003584100000000 ] - [ 0.0001762300000000, -0.0005340000000000, 0.0001435000000000 ] - [ 0.0008469900000000, -0.0019377600000000, 0.0019647100000000 ] - [ -0.0004602600000000, 0.0014876600000000, 0.0009261000000000 ] - [ 0.0001103500000000, -0.0001157500000000, 0.0001555400000000 ] - [ 0.0064286900000000, 0.0020567100000000, 0.0031510400000000 ] - [ -0.0007348000000000, -0.0002074400000000, 0.0032030000000000 ] - [ 0.0007407100000000, 0.0009221300000000, 0.0010177700000000 ] - [ -0.0000302900000000, 0.0003395400000000, 0.0011045400000000 ] - [ -0.0001364300000000, -0.0005937300000000, 0.0018292800000000 ] - [ 0.0001427600000000, -0.0005089000000000, 0.0016870800000000 ] - [ 0.0002145000000000, -0.0002132300000000, 0.0005552300000000 ] - [ 0.0002347000000000, -0.0000032400000000, 0.0007087100000000 ] - [ -0.0007870700000000, -0.0002192200000000, 0.0014287900000000 ] - [ 0.0006003400000000, 0.0023719100000000, 0.0023500700000000 ] - [ -0.0031929700000000, -0.0003745300000000, 0.0022265000000000 ] - [ 0.0002345300000000, -0.0000642400000000, -0.0000353600000000 ] - [ -0.0001268000000000, -0.0000594900000000, -0.0002230600000000 ] - [ -0.0017670200000000, -0.0022423700000000, -0.0000409800000000 ] - [ -0.0010489700000000, 0.0008351100000000, -0.0006596200000000 ] - [ 0.0012126800000000, 0.0009494900000000, -0.0007905500000000 ] - [ -0.0029362800000000, 0.0045175000000000, -0.0312278900000000 ] - [ -0.0001105900000000, 0.0001228800000000, 0.0000741700000000 ] - [ 0.0000484100000000, -0.0000778000000000, 0.0004042300000000 ] - [ -0.0000274500000000, 0.0000301600000000, -0.0001229100000000 ] - [ 0.0003558700000000, 0.0007092700000000, -0.0014657200000000 ] - [ 0.0016082400000000, -0.0003718600000000, -0.0008282600000000 ] - [ 0.0002776400000000, -0.0000612200000000, -0.0008415300000000 ] - [ -0.0010949800000000, -0.0022177600000000, 0.0010664800000000 ] - [ -0.0000914000000000, -0.0000965000000000, -0.0002377000000000 ] - [ -0.0004631500000000, -0.0011199300000000, 0.0009407200000000 ] - [ -0.0001523200000000, 0.0002704800000000, 0.0004324900000000 ] - [ -0.0004133300000000, 0.0002789600000000, 0.0009458900000000 ] - [ -0.0001865100000000, 0.0003898200000000, 0.0006475400000000 ] - [ -0.0001591100000000, -0.0018323300000000, 0.0044178800000000 ] - [ 0.0010443900000000, -0.0010249100000000, 0.0029009700000000 ] - [ 0.0023230000000000, 0.0000388600000000, 0.0012265600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006709900000000, -0.0001190300000000, -0.0021496000000000 ] - [ -0.0002007300000000, -0.0004437500000000, -0.0008148800000000 ] - [ 0.0045035700000000, 0.0004213400000000, -0.0041090600000000 ] - [ 0.0006867200000000, -0.0008446800000000, -0.0005452300000000 ] - [ 0.0013639900000000, -0.0028185000000000, -0.0110499800000000 ] - [ 0.0002086800000000, 0.0014088400000000, -0.0010435900000000 ] - [ 0.0010800600000000, -0.0010759300000000, 0.0002423600000000 ] - [ 0.0001434800000000, -0.0004856200000000, 0.0012416900000000 ] - [ 0.0003824800000000, -0.0004186400000000, 0.0013705100000000 ] - [ 0.0001766400000000, 0.0000612000000000, 0.0020381100000000 ] - [ 0.0006424400000000, 0.0008436900000000, 0.0041027800000000 ] - [ 0.0005584700000000, -0.0001921300000000, 0.0011031600000000 ] - [ 0.0000885000000000, 0.0000725500000000, 0.0003967100000000 ] - [ -0.0002907200000000, -0.0001123700000000, 0.0002768300000000 ] - [ -0.0025995400000000, 0.0029563600000000, -0.0012252200000000 ] - [ -0.0014850600000000, 0.0036192100000000, -0.0025160400000000 ] - [ -0.0003196300000000, 0.0001574500000000, -0.0018161400000000 ] - [ 0.0001817600000000, -0.0002136000000000, -0.0012290700000000 ] - [ -0.0002680100000000, 0.0008128200000000, -0.0011001100000000 ] - [ -0.0001360500000000, 0.0009686600000000, -0.0008595500000000 ] - [ 0.0009366000000000, -0.0011072900000000, -0.0015219500000000 ] - [ -0.0006840500000000, -0.0004128400000000, -0.0001407100000000 ] - [ -0.0010992600000000, 0.0008191600000000, 0.0017141300000000 ] - [ -0.0003939200000000, -0.0010224500000000, 0.0017239900000000 ] - [ 0.0002238000000000, 0.0002009600000000, 0.0007943500000000 ] - [ -0.0004838500000000, 0.0008082300000000, 0.0033919900000000 ] - [ -0.0005956100000000, -0.0002300300000000, 0.0018122000000000 ] - [ 0.0007865500000000, -0.0011431000000000, 0.0006806400000000 ] - [ -0.0013266500000000, 0.0002108500000000, 0.0011670200000000 ] - [ -0.0018878300000000, -0.0016384200000000, 0.0015195600000000 ] - [ 0.0008843900000000, 0.0012589600000000, -0.0011663100000000 ] - [ 0.0014165600000000, -0.0000168900000000, -0.0016416400000000 ] - [ -0.0000433100000000, 0.0001167000000000, 0.0005816800000000 ] - [ -0.0002503600000000, 0.0003442100000000, 0.0012307500000000 ] - [ -0.0000022600000000, -0.0002159800000000, 0.0016085200000000 ] - [ -0.0004511900000000, 0.0006638300000000, 0.0015678000000000 ] - [ 0.0006084400000000, -0.0002306300000000, 0.0014502900000000 ] - [ -0.0004355800000000, -0.0003532200000000, 0.0011464600000000 ] - [ 0.0002363900000000, 0.0000030400000000, 0.0007533200000000 ] - [ 0.0009429600000000, -0.0005624700000000, -0.0003310100000000 ] - [ -0.0000402200000000, 0.0006320700000000, 0.0002869900000000 ] - [ -0.0017061200000000, 0.0019712000000000, -0.0018036900000000 ] - [ 0.0010319600000000, -0.0012018300000000, -0.0007176500000000 ] - [ 0.0001790100000000, 0.0001942000000000, -0.0007569000000000 ] - [ -0.0062881000000000, -0.0020657200000000, -0.0029163700000000 ] - [ 0.0008774300000000, 0.0000683600000000, -0.0028095200000000 ] - [ -0.0005889300000000, -0.0007761600000000, -0.0013830300000000 ] - [ 0.0000920700000000, -0.0003088500000000, -0.0013128000000000 ] - [ 0.0004231100000000, 0.0005129200000000, -0.0012299000000000 ] - [ 0.0004374800000000, 0.0002293100000000, -0.0018926000000000 ] - [ -0.0010872400000000, 0.0001619200000000, -0.0006953700000000 ] - [ -0.0001054500000000, -0.0001021700000000, -0.0011447300000000 ] - [ 0.0007555000000000, 0.0001987200000000, -0.0014572200000000 ] - [ -0.0005709400000000, -0.0024298300000000, -0.0023352800000000 ] - [ 0.0030850000000000, 0.0002755400000000, -0.0017988000000000 ] - [ 0.0006458500000000, 0.0000111700000000, 0.0001849200000000 ] - [ -0.0004506400000000, -0.0002178400000000, 0.0004400700000000 ] - [ 0.0014808600000000, 0.0021726900000000, -0.0005479600000000 ] - [ 0.0009896900000000, -0.0008149700000000, 0.0008752200000000 ] - [ -0.0013598000000000, -0.0008110400000000, 0.0011659900000000 ] - [ 0.0027569000000000, -0.0046753800000000, 0.0308774500000000 ] - [ 0.0000810900000000, -0.0000120600000000, -0.0001239000000000 ] - [ -0.0000786800000000, -0.0000339800000000, -0.0003561200000000 ] - [ 0.0000572900000000, -0.0001406500000000, 0.0000768300000000 ] - [ 0.0000214400000000, -0.0008988600000000, 0.0011547000000000 ] - [ -0.0013869900000000, 0.0001776300000000, 0.0007122400000000 ] - [ -0.0000551600000000, -0.0002093100000000, 0.0005209400000000 ] - [ 0.0008868100000000, 0.0019617700000000, -0.0007565500000000 ] - [ -0.0001304600000000, -0.0000955900000000, 0.0003354700000000 ] - [ 0.0000759400000000, 0.0009277500000000, -0.0006407500000000 ] - [ -0.0002278600000000, -0.0000858500000000, -0.0007332100000000 ] - [ 0.0001928900000000, -0.0000852300000000, -0.0010464900000000 ] - [ -0.0000306700000000, -0.0001204300000000, -0.0009605600000000 ] - [ 0.0003816300000000, 0.0021463400000000, -0.0041633800000000 ] - [ -0.0008124100000000, 0.0012005600000000, -0.0027766900000000 ] - [ -0.0019601700000000, 0.0001531200000000, -0.0009260700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0078536400000000, -0.0000539900000000, 0.0022120500000000 ] - [ -0.0048508000000000, 0.0004725200000000, -0.0001121300000000 ] - [ -0.0019028700000000, 0.0012947700000000, 0.0002478400000000 ] - [ 0.0021627400000000, 0.0055221300000000, 0.0013337600000000 ] - [ 0.0098370100000000, 0.0004174400000000, -0.0011541400000000 ] - [ 0.0073639200000000, -0.0006041900000000, -0.0031805100000000 ] - [ -0.0000336500000000, 0.0019313800000000, -0.0024763600000000 ] - [ -0.0021045500000000, 0.0005416600000000, 0.0013779500000000 ] - [ 0.0014198000000000, 0.0002119600000000, 0.0002169300000000 ] - [ -0.0000033800000000, 0.0002679000000000, -0.0001243000000000 ] - [ -0.0009195600000000, -0.0003268700000000, 0.0004009700000000 ] - [ -0.0030540500000000, 0.0004279300000000, 0.0007128200000000 ] - [ 0.0001095700000000, 0.0014669800000000, -0.0002833600000000 ] - [ 0.0033931700000000, 0.0011972200000000, -0.0009683500000000 ] - [ 0.0009893400000000, 0.0005858800000000, -0.0003981900000000 ] - [ -0.0052585800000000, -0.0037548400000000, -0.0040040800000000 ] - [ 0.0908749900000000, -0.0564684000000000, 0.0523997700000000 ] - [ 0.0026411200000000, 0.0002267500000000, 0.0007904800000000 ] - [ -0.0077227800000000, -0.0007270600000000, 0.0014481100000000 ] - [ -0.0092525200000000, -0.0031205100000000, 0.0090354000000000 ] - [ 0.0028052600000000, 0.0026450200000000, -0.0012395500000000 ] - [ -0.0005625400000000, -0.0009025500000000, 0.0006833300000000 ] - [ -0.0027337900000000, -0.0013424900000000, 0.0000549000000000 ] - [ 0.0001828000000000, -0.0003383200000000, 0.0000011900000000 ] - [ -0.0007339800000000, -0.0014269300000000, -0.0009660500000000 ] - [ 0.0018159900000000, 0.0005772100000000, -0.0007529200000000 ] - [ 0.0001828300000000, -0.0000695700000000, 0.0000526100000000 ] - [ -0.0011963100000000, 0.0004320100000000, -0.0005103600000000 ] - [ 0.0023361800000000, -0.0001487800000000, 0.0013267200000000 ] - [ 0.0030155700000000, -0.0054874500000000, -0.0035468700000000 ] - [ -0.0008735900000000, 0.0009266800000000, -0.0010954400000000 ] - [ -0.0030628500000000, 0.0002207300000000, 0.0003592700000000 ] - [ -0.0069018900000000, -0.0010582600000000, 0.0004223900000000 ] - [ 0.0016629700000000, -0.0020860900000000, 0.0004759000000000 ] - [ 0.0045781900000000, -0.0009788000000000, 0.0004227500000000 ] - [ -0.0018128700000000, -0.0008994700000000, 0.0000357800000000 ] - [ 0.0260355400000000, -0.0153446400000000, 0.0044846000000000 ] - [ 0.0062300400000000, 0.0031259300000000, -0.0013548800000000 ] - [ 0.0001713900000000, 0.0017180900000000, -0.0011351600000000 ] - [ 0.0031875100000000, -0.0005397300000000, 0.0010118800000000 ] - [ -0.0005914200000000, -0.0004619100000000, 0.0005939900000000 ] - [ -0.0021339700000000, 0.0019118600000000, 0.0001791400000000 ] - [ 0.0021627300000000, 0.0013337300000000, -0.0025900100000000 ] - [ 0.0028512700000000, 0.0030661700000000, 0.0010401600000000 ] - [ -0.0052606800000000, -0.0025474000000000, 0.0024928500000000 ] - [ 0.0022950200000000, 0.0010587000000000, -0.0009607200000000 ] - [ 0.0004513000000000, -0.0007112800000000, 0.0038248500000000 ] - [ 0.0019158300000000, 0.0000196700000000, -0.0009275500000000 ] - [ -0.0002055700000000, 0.0001511600000000, 0.0000659200000000 ] - [ -0.0001527100000000, 0.0000891200000000, -0.0002417000000000 ] - [ 0.0008779100000000, 0.0002292000000000, 0.0003339500000000 ] - [ 0.0004487800000000, -0.0003332200000000, -0.0000220000000000 ] - [ -0.0023501700000000, 0.0009468600000000, 0.0025668600000000 ] - [ 0.0000954500000000, -0.0000366800000000, 0.0001862900000000 ] - [ -0.0030292400000000, 0.0008332700000000, -0.0011261500000000 ] - [ 0.0031127500000000, -0.0035055000000000, -0.0053541600000000 ] - [ 0.0006203900000000, -0.0003943800000000, 0.0007095500000000 ] - [ -0.0008495700000000, -0.0018082500000000, 0.0126146400000000 ] - [ -0.0015485200000000, -0.0008932600000000, 0.0003455200000000 ] - [ 0.0014147600000000, -0.0011998000000000, 0.0005351600000000 ] - [ 0.0008818900000000, 0.0014074500000000, 0.0001894400000000 ] - [ -0.0011934500000000, 0.0000380900000000, -0.0002947000000000 ] - [ 0.0004852100000000, -0.0001937400000000, -0.0000131700000000 ] - [ 0.0013897200000000, 0.0011620300000000, -0.0021794300000000 ] - [ -0.1448448400000000, 0.0828506800000000, -0.0742896400000000 ] - [ -0.0028334400000000, -0.0059380000000000, 0.0035968000000000 ] - [ 0.0139216500000000, -0.0045785100000000, 0.0036602200000000 ] - [ 0.0008964700000000, -0.0000209400000000, -0.0002972800000000 ] - [ 0.0029714800000000, -0.0023308200000000, -0.0032134400000000 ] - [ 0.0003281800000000, -0.0002112100000000, -0.0001871400000000 ] - [ -0.0008019600000000, 0.0004502700000000, 0.0003867900000000 ] - [ -0.0009523900000000, -0.0006859700000000, -0.0004532200000000 ] - [ -0.0003428000000000, -0.0000693900000000, -0.0001911500000000 ] - [ 0.0000479700000000, 0.0015205100000000, 0.0014775600000000 ] - [ 0.0016869600000000, -0.0006237200000000, 0.0012928700000000 ] - [ 0.0023660300000000, 0.0009439600000000, 0.0000441200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0077146800000000, -0.0003416300000000, -0.0028765300000000 ] - [ 0.0044456600000000, -0.0008405700000000, 0.0002150000000000 ] - [ 0.0022415000000000, -0.0012949800000000, 0.0001061100000000 ] - [ -0.0016169800000000, -0.0055908600000000, -0.0010133600000000 ] - [ -0.0105581400000000, -0.0006913600000000, 0.0010620100000000 ] - [ -0.0074982700000000, 0.0008205900000000, 0.0030931700000000 ] - [ 0.0004724300000000, -0.0022651400000000, 0.0023515000000000 ] - [ 0.0022933500000000, -0.0006062200000000, -0.0009699600000000 ] - [ -0.0012253800000000, -0.0001469100000000, -0.0006362600000000 ] - [ 0.0004129400000000, 0.0000792700000000, 0.0002139400000000 ] - [ 0.0005687400000000, 0.0003337100000000, -0.0000432300000000 ] - [ 0.0024501900000000, -0.0003642300000000, -0.0003991600000000 ] - [ 0.0004991100000000, -0.0013921000000000, -0.0000254200000000 ] - [ -0.0030125900000000, -0.0011885200000000, 0.0005746700000000 ] - [ -0.0014111500000000, -0.0002162500000000, 0.0002882700000000 ] - [ 0.0050305400000000, 0.0038217200000000, 0.0044481800000000 ] - [ -0.0924659700000000, 0.0600182000000000, -0.0546478300000000 ] - [ -0.0022272500000000, -0.0005291700000000, -0.0009943800000000 ] - [ 0.0075905200000000, 0.0010186900000000, -0.0013654500000000 ] - [ 0.0091752200000000, 0.0034006200000000, -0.0087960100000000 ] - [ -0.0027281000000000, -0.0023761800000000, 0.0009757900000000 ] - [ 0.0006531400000000, 0.0011745300000000, -0.0007435300000000 ] - [ 0.0023850500000000, 0.0009928400000000, 0.0001637600000000 ] - [ -0.0004125200000000, 0.0008503500000000, -0.0006147400000000 ] - [ 0.0005033700000000, 0.0009043100000000, 0.0015668000000000 ] - [ -0.0021336000000000, -0.0002124000000000, 0.0005303600000000 ] - [ -0.0001032600000000, -0.0002008600000000, 0.0000059000000000 ] - [ 0.0012641200000000, -0.0006915600000000, 0.0007874100000000 ] - [ -0.0023919800000000, -0.0001161500000000, -0.0015890700000000 ] - [ -0.0030831900000000, 0.0051636200000000, 0.0034425000000000 ] - [ 0.0012015800000000, -0.0005721200000000, 0.0013309700000000 ] - [ 0.0032815500000000, -0.0007351100000000, -0.0009615400000000 ] - [ 0.0068021900000000, 0.0007474600000000, -0.0007092300000000 ] - [ -0.0017212200000000, 0.0020666400000000, -0.0006869300000000 ] - [ -0.0048569300000000, 0.0010427300000000, 0.0001658300000000 ] - [ 0.0012305800000000, 0.0011495000000000, -0.0002650900000000 ] - [ -0.0255297900000000, 0.0156912200000000, -0.0047197100000000 ] - [ -0.0063564300000000, -0.0030293200000000, 0.0009180700000000 ] - [ -0.0001558000000000, -0.0016862400000000, 0.0010946400000000 ] - [ -0.0032012900000000, 0.0005442700000000, -0.0009653300000000 ] - [ 0.0007193800000000, 0.0005600700000000, -0.0001618200000000 ] - [ 0.0012581800000000, -0.0018751800000000, -0.0000350600000000 ] - [ -0.0015753500000000, -0.0010567600000000, 0.0028046200000000 ] - [ -0.0025528300000000, -0.0029793000000000, -0.0016336800000000 ] - [ 0.0052961900000000, 0.0025343100000000, -0.0023142500000000 ] - [ -0.0021253700000000, -0.0011887500000000, 0.0013193200000000 ] - [ -0.0003040400000000, 0.0008392600000000, -0.0041757800000000 ] - [ -0.0018375800000000, 0.0000042600000000, 0.0007168000000000 ] - [ 0.0004930100000000, -0.0002279000000000, 0.0005343500000000 ] - [ 0.0007186200000000, -0.0003612600000000, 0.0000233500000000 ] - [ -0.0017536700000000, -0.0002803900000000, -0.0004780400000000 ] - [ -0.0003114600000000, 0.0002316600000000, -0.0004101700000000 ] - [ 0.0023055900000000, -0.0009642500000000, -0.0025848900000000 ] - [ -0.0000522400000000, 0.0000122900000000, -0.0001557600000000 ] - [ 0.0028788200000000, -0.0009267400000000, 0.0015549500000000 ] - [ -0.0022143600000000, 0.0034215700000000, 0.0054430600000000 ] - [ -0.0011954300000000, 0.0001209800000000, -0.0005039500000000 ] - [ 0.0006605100000000, 0.0017467200000000, -0.0131894200000000 ] - [ 0.0014469300000000, 0.0008962400000000, -0.0001233500000000 ] - [ -0.0015588000000000, 0.0013321900000000, -0.0001699200000000 ] - [ -0.0008516100000000, -0.0013047600000000, -0.0001442100000000 ] - [ 0.0011622000000000, 0.0000694600000000, 0.0002434400000000 ] - [ -0.0005135200000000, 0.0000837800000000, 0.0000630100000000 ] - [ -0.0013465900000000, -0.0012612600000000, 0.0021027500000000 ] - [ 0.1466292200000000, -0.0858005400000000, 0.0766365800000000 ] - [ 0.0030189000000000, 0.0057227800000000, -0.0036839100000000 ] - [ -0.0134777400000000, 0.0042222300000000, -0.0038935600000000 ] - [ -0.0011205600000000, -0.0002506600000000, 0.0006129800000000 ] - [ -0.0031991800000000, 0.0021471200000000, 0.0033368700000000 ] - [ -0.0007093400000000, 0.0000253400000000, 0.0004886600000000 ] - [ 0.0004105500000000, -0.0002650500000000, -0.0006802000000000 ] - [ 0.0007250400000000, 0.0008759600000000, 0.0003518400000000 ] - [ 0.0001274100000000, 0.0003348400000000, -0.0001153100000000 ] - [ 0.0001827500000000, -0.0012305800000000, -0.0011509300000000 ] - [ -0.0014563200000000, 0.0008150400000000, -0.0011923600000000 ] - [ -0.0019745800000000, -0.0007551100000000, 0.0002518600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001767900000000, 0.0091157000000000, -0.0006646600000000 ] - [ -0.0000582100000000, -0.0003241300000000, 0.0002260600000000 ] - [ 0.0001780700000000, -0.0029529700000000, 0.0004758700000000 ] - [ 0.0044583600000000, -0.0045220500000000, -0.0032974000000000 ] - [ -0.0041155700000000, 0.0059892600000000, 0.0028302900000000 ] - [ 0.0025838500000000, 0.0116910600000000, -0.0002715800000000 ] - [ 0.0022562300000000, -0.0007615500000000, 0.0024093000000000 ] - [ -0.0001853700000000, -0.0007342600000000, -0.0002106700000000 ] - [ 0.0002452500000000, -0.0017976700000000, 0.0007148600000000 ] - [ 0.0004629100000000, 0.0012555700000000, 0.0003540200000000 ] - [ -0.0001254100000000, -0.0002135700000000, 0.0012578800000000 ] - [ -0.0007676800000000, 0.0016086600000000, 0.0001892200000000 ] - [ -0.0009731100000000, -0.0025670100000000, 0.0004924300000000 ] - [ -0.0013456200000000, 0.0016928200000000, 0.0055891200000000 ] - [ 0.0000799100000000, -0.0048382400000000, 0.0008359300000000 ] - [ 0.0009950400000000, 0.0031950300000000, 0.0014365100000000 ] - [ -0.0591289100000000, 0.0946485100000000, -0.0560427000000000 ] - [ -0.0082870000000000, -0.0089685400000000, -0.0026438100000000 ] - [ 0.0015328500000000, 0.0026088400000000, 0.0007483200000000 ] - [ 0.0032442700000000, 0.0026501300000000, -0.0047709900000000 ] - [ -0.0018557000000000, -0.0072302800000000, -0.0004147100000000 ] - [ 0.0003179300000000, -0.0023565400000000, -0.0013761000000000 ] - [ -0.0009940400000000, 0.0018064400000000, 0.0003810800000000 ] - [ -0.0005777200000000, -0.0021814200000000, -0.0001095100000000 ] - [ -0.0006508300000000, -0.0003302700000000, 0.0000199800000000 ] - [ 0.0011809200000000, 0.0032717900000000, 0.0019244400000000 ] - [ 0.0009052300000000, -0.0010998600000000, 0.0009039900000000 ] - [ -0.0000567100000000, 0.0000741000000000, 0.0002275700000000 ] - [ -0.0012690400000000, -0.0007948500000000, -0.0017959900000000 ] - [ -0.0012323800000000, 0.0025345600000000, 0.0002248500000000 ] - [ 0.0009043500000000, -0.0011139500000000, 0.0007314000000000 ] - [ 0.0022232600000000, -0.0011080800000000, -0.0012997400000000 ] - [ -0.0063062900000000, 0.0257242300000000, -0.0163136500000000 ] - [ -0.0017369200000000, 0.0020712400000000, -0.0006550200000000 ] - [ -0.0050705500000000, 0.0004515100000000, -0.0007490300000000 ] - [ 0.0009016700000000, 0.0058407600000000, 0.0025117400000000 ] - [ -0.0117522300000000, -0.0010000100000000, -0.0017226000000000 ] - [ -0.0026716200000000, -0.0024707000000000, 0.0006254300000000 ] - [ 0.0022357400000000, 0.0016574500000000, 0.0012488200000000 ] - [ -0.0004280200000000, -0.0002882500000000, -0.0002282500000000 ] - [ -0.0006933500000000, 0.0031412200000000, -0.0001941100000000 ] - [ -0.0001808700000000, 0.0034251800000000, -0.0008480700000000 ] - [ 0.0012506500000000, -0.0023855200000000, 0.0010164800000000 ] - [ 0.0008717100000000, 0.0017427600000000, 0.0005824600000000 ] - [ -0.0039267700000000, -0.0042160200000000, -0.0061179300000000 ] - [ 0.0042056000000000, 0.0021012200000000, -0.0027594000000000 ] - [ 0.0000294200000000, -0.0018233700000000, 0.0026238500000000 ] - [ 0.0003134200000000, -0.0009132600000000, -0.0007824400000000 ] - [ -0.0000227300000000, 0.0011439200000000, -0.0006705200000000 ] - [ -0.0001268200000000, -0.0009929700000000, -0.0004955400000000 ] - [ -0.0001310300000000, -0.0003362900000000, 0.0000649400000000 ] - [ -0.0000007900000000, -0.0000011400000000, -0.0002658100000000 ] - [ -0.0002394800000000, -0.0016191200000000, -0.0009832200000000 ] - [ -0.0005802400000000, 0.0008362400000000, -0.0003896700000000 ] - [ 0.0016315100000000, 0.0001263100000000, 0.0023506800000000 ] - [ -0.0017815000000000, 0.0037827900000000, 0.0047614800000000 ] - [ -0.0004346600000000, 0.0001853500000000, -0.0001899600000000 ] - [ -0.0000964500000000, -0.0072431500000000, -0.0007437500000000 ] - [ 0.0038348300000000, 0.0038763100000000, -0.0022046600000000 ] - [ -0.0007507500000000, 0.0018083400000000, 0.0002986900000000 ] - [ 0.0018160300000000, 0.0009921000000000, 0.0008251300000000 ] - [ -0.0002056600000000, 0.0006274400000000, 0.0010016800000000 ] - [ 0.0000286400000000, 0.0004995100000000, -0.0001541900000000 ] - [ 0.0003824500000000, -0.0015157900000000, -0.0000782100000000 ] - [ 0.0858667100000000, -0.1471768200000000, 0.0767253000000000 ] - [ -0.0020784900000000, 0.0128107400000000, -0.0050745100000000 ] - [ -0.0028859500000000, -0.0034773100000000, -0.0022290500000000 ] - [ 0.0005040200000000, 0.0011731700000000, 0.0002860700000000 ] - [ -0.0011370700000000, -0.0001296700000000, 0.0012124500000000 ] - [ -0.0000734800000000, 0.0016038900000000, 0.0007686000000000 ] - [ 0.0001688000000000, 0.0008454900000000, -0.0005392000000000 ] - [ 0.0003769600000000, 0.0013322000000000, 0.0001146800000000 ] - [ -0.0007370700000000, 0.0014020900000000, -0.0015948800000000 ] - [ 0.0000210300000000, -0.0010469500000000, -0.0004257800000000 ] - [ 0.0001432800000000, -0.0001275200000000, -0.0002072100000000 ] - [ -0.0006555900000000, -0.0006848100000000, 0.0005229300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000123100000000, -0.0094640400000000, -0.0000519300000000 ] - [ -0.0003777100000000, -0.0000118900000000, -0.0001228700000000 ] - [ 0.0001693200000000, 0.0029576500000000, -0.0001238800000000 ] - [ -0.0038322600000000, 0.0044914500000000, 0.0035995100000000 ] - [ 0.0033245100000000, -0.0063208300000000, -0.0029040900000000 ] - [ -0.0027286000000000, -0.0116010500000000, 0.0001241500000000 ] - [ -0.0018459800000000, 0.0003984900000000, -0.0025334600000000 ] - [ 0.0003782400000000, 0.0006809800000000, 0.0006276600000000 ] - [ -0.0000551300000000, 0.0018627000000000, -0.0011325700000000 ] - [ -0.0000464600000000, -0.0009059700000000, -0.0002683200000000 ] - [ -0.0002207100000000, 0.0002072800000000, -0.0009102900000000 ] - [ 0.0001656500000000, -0.0015507400000000, 0.0001138000000000 ] - [ 0.0015668500000000, 0.0026353000000000, -0.0007972100000000 ] - [ 0.0017016100000000, -0.0016403900000000, -0.0059375000000000 ] - [ -0.0005014200000000, 0.0051723600000000, -0.0009214800000000 ] - [ -0.0012294700000000, -0.0031724400000000, -0.0010230200000000 ] - [ 0.0562658300000000, -0.0922253700000000, 0.0537472900000000 ] - [ 0.0085952200000000, 0.0086196800000000, 0.0024051500000000 ] - [ -0.0016175100000000, -0.0023595800000000, -0.0006980200000000 ] - [ -0.0033616900000000, -0.0024058300000000, 0.0050970500000000 ] - [ 0.0019551500000000, 0.0075389000000000, 0.0001202000000000 ] - [ -0.0002417400000000, 0.0026451200000000, 0.0013102800000000 ] - [ 0.0006638100000000, -0.0021764700000000, -0.0001533700000000 ] - [ 0.0003484200000000, 0.0027077000000000, -0.0005011500000000 ] - [ 0.0004085200000000, -0.0001905200000000, 0.0005964600000000 ] - [ -0.0015052800000000, -0.0029148700000000, -0.0021514800000000 ] - [ -0.0008107500000000, 0.0008339900000000, -0.0008395100000000 ] - [ 0.0001278400000000, -0.0003243200000000, 0.0000444400000000 ] - [ 0.0011967900000000, 0.0005293500000000, 0.0015286100000000 ] - [ 0.0011801000000000, -0.0028911900000000, -0.0003394100000000 ] - [ -0.0005680400000000, 0.0014771800000000, -0.0005088700000000 ] - [ -0.0019970200000000, 0.0005883900000000, 0.0006997900000000 ] - [ 0.0060518600000000, -0.0254968400000000, 0.0156559800000000 ] - [ 0.0016693900000000, -0.0021123700000000, 0.0004495900000000 ] - [ 0.0048189500000000, -0.0003771700000000, 0.0013606400000000 ] - [ -0.0014828000000000, -0.0055719100000000, -0.0027200800000000 ] - [ 0.0126612000000000, 0.0009629800000000, 0.0015613800000000 ] - [ 0.0025558000000000, 0.0025852900000000, -0.0010690100000000 ] - [ -0.0021975100000000, -0.0016464300000000, -0.0012821900000000 ] - [ 0.0003920100000000, 0.0003181500000000, 0.0002632300000000 ] - [ 0.0008389100000000, -0.0030607500000000, 0.0006484300000000 ] - [ -0.0007060300000000, -0.0033774100000000, 0.0010048200000000 ] - [ -0.0006732500000000, 0.0026797700000000, -0.0008158700000000 ] - [ -0.0005935800000000, -0.0016902400000000, -0.0011870200000000 ] - [ 0.0040014900000000, 0.0042358200000000, 0.0063340100000000 ] - [ -0.0040936600000000, -0.0022532900000000, 0.0031515600000000 ] - [ 0.0001197300000000, 0.0019633600000000, -0.0029739500000000 ] - [ -0.0002456000000000, 0.0009485200000000, 0.0005770700000000 ] - [ 0.0003062700000000, -0.0012208500000000, 0.0012718100000000 ] - [ 0.0007030300000000, 0.0007214500000000, 0.0002831600000000 ] - [ -0.0007427800000000, 0.0002836100000000, -0.0002080000000000 ] - [ 0.0001331400000000, -0.0001078700000000, -0.0001698600000000 ] - [ 0.0001845400000000, 0.0016032100000000, 0.0009768300000000 ] - [ 0.0006108200000000, -0.0008593200000000, 0.0004215000000000 ] - [ -0.0017787900000000, -0.0002061900000000, -0.0019278500000000 ] - [ 0.0026685300000000, -0.0038572400000000, -0.0046414800000000 ] - [ -0.0001416900000000, -0.0004704300000000, 0.0004017100000000 ] - [ -0.0001042600000000, 0.0071321500000000, 0.0003170400000000 ] - [ -0.0038822700000000, -0.0038469800000000, 0.0024068200000000 ] - [ 0.0006047100000000, -0.0016727600000000, 0.0000692000000000 ] - [ -0.0018090800000000, -0.0008882600000000, -0.0007837400000000 ] - [ 0.0001747100000000, -0.0005165700000000, -0.0010450100000000 ] - [ -0.0000559900000000, -0.0006108400000000, 0.0002013500000000 ] - [ -0.0003597300000000, 0.0014087100000000, 0.0000369000000000 ] - [ -0.0827827800000000, 0.1454917300000000, -0.0742228000000000 ] - [ 0.0023624900000000, -0.0132084900000000, 0.0050577400000000 ] - [ 0.0030929700000000, 0.0032422100000000, 0.0019093200000000 ] - [ -0.0007248500000000, -0.0014477700000000, 0.0000310900000000 ] - [ 0.0009262200000000, -0.0000755900000000, -0.0011240900000000 ] - [ -0.0003103800000000, -0.0017926800000000, -0.0004663300000000 ] - [ -0.0005470000000000, -0.0006640900000000, 0.0002354300000000 ] - [ -0.0005997000000000, -0.0011371300000000, -0.0002196400000000 ] - [ 0.0005179500000000, -0.0011368200000000, 0.0012741900000000 ] - [ 0.0002066400000000, 0.0013450000000000, 0.0007592500000000 ] - [ 0.0000904200000000, 0.0003142800000000, 0.0003207900000000 ] - [ 0.0010441800000000, 0.0008790200000000, -0.0002198700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0019514000000000, 0.0045390700000000, 0.0114977800000000 ] - [ -0.0004374500000000, 0.0001467500000000, 0.0012983100000000 ] - [ 0.0000915200000000, -0.0006295900000000, 0.0018429400000000 ] - [ -0.0007705200000000, 0.0007270600000000, 0.0028153400000000 ] - [ 0.0035956500000000, 0.0029893000000000, 0.0074714300000000 ] - [ -0.0033029700000000, -0.0042100900000000, 0.0054774600000000 ] - [ -0.0028557800000000, 0.0024236400000000, 0.0001874400000000 ] - [ -0.0011348100000000, -0.0000289400000000, -0.0000073200000000 ] - [ -0.0001949000000000, -0.0001430100000000, -0.0025923000000000 ] - [ -0.0003896600000000, 0.0001330000000000, -0.0043552100000000 ] - [ -0.0006965700000000, -0.0011442500000000, -0.0024595300000000 ] - [ -0.0014244100000000, 0.0002771400000000, -0.0019467900000000 ] - [ 0.0007387200000000, -0.0003816800000000, -0.0011038700000000 ] - [ 0.0035356700000000, 0.0040507900000000, -0.0043696900000000 ] - [ -0.0005306000000000, 0.0001153900000000, -0.0004023100000000 ] - [ -0.0058613800000000, -0.0010786200000000, 0.0024790700000000 ] - [ 0.0537664000000000, -0.0530329500000000, 0.0860359300000000 ] - [ 0.0047674000000000, 0.0026525900000000, 0.0024014800000000 ] - [ -0.0023613900000000, 0.0015645100000000, 0.0035386800000000 ] - [ 0.0001583200000000, -0.0006571100000000, 0.0023504300000000 ] - [ -0.0002877400000000, 0.0010721500000000, 0.0022358700000000 ] - [ -0.0001422300000000, -0.0008835800000000, 0.0018998000000000 ] - [ 0.0012693300000000, -0.0011694200000000, -0.0005750200000000 ] - [ 0.0005812100000000, 0.0019741100000000, -0.0007934700000000 ] - [ -0.0006774700000000, -0.0015279300000000, -0.0020752700000000 ] - [ 0.0006056000000000, -0.0019095800000000, -0.0074097100000000 ] - [ -0.0003694800000000, 0.0004636800000000, -0.0013144100000000 ] - [ -0.0008020800000000, 0.0008792000000000, -0.0012102500000000 ] - [ 0.0012083600000000, 0.0003535200000000, -0.0035760700000000 ] - [ 0.0032039200000000, -0.0080360200000000, -0.0094621300000000 ] - [ 0.0002878200000000, 0.0000656400000000, 0.0002622300000000 ] - [ 0.0008233600000000, -0.0008533500000000, -0.0004269200000000 ] - [ 0.0016559300000000, -0.0114591000000000, -0.0018139900000000 ] - [ 0.0002795700000000, 0.0001200000000000, -0.0003531100000000 ] - [ -0.0033780500000000, -0.0000094100000000, -0.0018376100000000 ] - [ -0.0010954700000000, -0.0019949600000000, -0.0024697500000000 ] - [ -0.0002636100000000, 0.0003208400000000, -0.0075196700000000 ] - [ 0.0005884700000000, -0.0004085300000000, -0.0020088800000000 ] - [ -0.0005522200000000, 0.0013865600000000, -0.0027818000000000 ] - [ 0.0006393200000000, -0.0002101300000000, -0.0010173100000000 ] - [ -0.0000521600000000, -0.0001957500000000, -0.0002936500000000 ] - [ 0.0000649100000000, -0.0035889300000000, 0.0000024800000000 ] - [ -0.0015593800000000, 0.0015577400000000, 0.0001971900000000 ] - [ 0.0030301500000000, 0.0041243200000000, 0.0014729600000000 ] - [ 0.0047778700000000, -0.0045015100000000, 0.0150726600000000 ] - [ -0.0038309400000000, -0.0020136500000000, 0.0033115300000000 ] - [ 0.0012783300000000, 0.0002894300000000, 0.0046890100000000 ] - [ 0.0000249500000000, 0.0004696800000000, 0.0009902000000000 ] - [ -0.0000253500000000, -0.0005359900000000, 0.0016333700000000 ] - [ 0.0011712700000000, -0.0012194800000000, 0.0040285400000000 ] - [ 0.0007534700000000, -0.0000383100000000, 0.0012770100000000 ] - [ 0.0004011100000000, -0.0005556500000000, 0.0007857400000000 ] - [ -0.0028218500000000, 0.0010771100000000, 0.0063535200000000 ] - [ 0.0002694900000000, -0.0001371100000000, 0.0005560000000000 ] - [ -0.0009261500000000, 0.0021924400000000, 0.0025222700000000 ] - [ -0.0007776700000000, 0.0009143700000000, 0.0028971100000000 ] - [ -0.0003737800000000, -0.0002126100000000, 0.0002932600000000 ] - [ 0.0161287300000000, -0.0058035600000000, 0.0240644400000000 ] - [ -0.0013501900000000, -0.0013301800000000, 0.0000012700000000 ] - [ -0.0003771100000000, 0.0005239600000000, -0.0000756100000000 ] - [ 0.0001360900000000, 0.0004625800000000, -0.0012871100000000 ] - [ -0.0008723700000000, 0.0013092200000000, 0.0007703900000000 ] - [ 0.0001123000000000, -0.0000185400000000, 0.0006081600000000 ] - [ -0.0015604500000000, -0.0005647200000000, 0.0010523400000000 ] - [ -0.0740767100000000, 0.0741888000000000, -0.1399310700000000 ] - [ 0.0017461500000000, -0.0021035900000000, -0.0036639700000000 ] - [ 0.0060947100000000, -0.0036097400000000, -0.0035422900000000 ] - [ 0.0006680600000000, 0.0002359100000000, -0.0007464900000000 ] - [ 0.0003468400000000, -0.0002683900000000, -0.0011490700000000 ] - [ -0.0005293700000000, -0.0007122300000000, -0.0005877200000000 ] - [ -0.0007260300000000, 0.0004813000000000, 0.0016304500000000 ] - [ -0.0001338200000000, 0.0008040600000000, 0.0015836200000000 ] - [ 0.0003898900000000, -0.0008962400000000, 0.0013166900000000 ] - [ 0.0022626000000000, 0.0033776600000000, 0.0035557700000000 ] - [ 0.0017247100000000, -0.0006518200000000, 0.0016214400000000 ] - [ 0.0002952800000000, 0.0004627300000000, 0.0010777400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0020107300000000, -0.0048634800000000, -0.0120289900000000 ] - [ -0.0000060100000000, -0.0004892400000000, -0.0011937800000000 ] - [ 0.0002460300000000, 0.0006296900000000, -0.0014783300000000 ] - [ 0.0013682000000000, -0.0007518000000000, -0.0024728100000000 ] - [ -0.0044229500000000, -0.0033249500000000, -0.0074883600000000 ] - [ 0.0032377000000000, 0.0044287100000000, -0.0054567600000000 ] - [ 0.0032555200000000, -0.0027529100000000, -0.0002709100000000 ] - [ 0.0013135900000000, -0.0000301700000000, 0.0004322400000000 ] - [ 0.0003846300000000, 0.0001995500000000, 0.0021703200000000 ] - [ 0.0008280500000000, 0.0002165800000000, 0.0044746800000000 ] - [ 0.0003550900000000, 0.0011559400000000, 0.0028109700000000 ] - [ 0.0008202000000000, -0.0002119200000000, 0.0022476600000000 ] - [ -0.0001384400000000, 0.0004411300000000, 0.0007903000000000 ] - [ -0.0031955000000000, -0.0040727700000000, 0.0039769700000000 ] - [ 0.0001075500000000, 0.0002475900000000, 0.0002871100000000 ] - [ 0.0056762700000000, 0.0011253600000000, -0.0021204300000000 ] - [ -0.0561786900000000, 0.0562685100000000, -0.0868273600000000 ] - [ -0.0043815100000000, -0.0029665000000000, -0.0026113600000000 ] - [ 0.0022686600000000, -0.0013030900000000, -0.0034733400000000 ] - [ -0.0002884100000000, 0.0008886100000000, -0.0019906400000000 ] - [ 0.0003541500000000, -0.0008168600000000, -0.0024859900000000 ] - [ 0.0002314100000000, 0.0011484500000000, -0.0019413700000000 ] - [ -0.0016027100000000, 0.0008121300000000, 0.0008065600000000 ] - [ -0.0008103100000000, -0.0014494200000000, 0.0001872600000000 ] - [ 0.0004397900000000, 0.0010030200000000, 0.0026691700000000 ] - [ -0.0009517900000000, 0.0022426000000000, 0.0071487500000000 ] - [ 0.0004549300000000, -0.0007404600000000, 0.0013682100000000 ] - [ 0.0008774900000000, -0.0011488100000000, 0.0014767000000000 ] - [ -0.0012891300000000, -0.0006013700000000, 0.0032827300000000 ] - [ -0.0033087600000000, 0.0077934200000000, 0.0093950200000000 ] - [ 0.0000439000000000, 0.0002910100000000, -0.0000465500000000 ] - [ -0.0005791900000000, 0.0003439800000000, -0.0001747900000000 ] - [ -0.0018094500000000, 0.0112823600000000, 0.0015413200000000 ] - [ -0.0003349700000000, -0.0001609800000000, 0.0001484500000000 ] - [ 0.0031149900000000, 0.0000858800000000, 0.0024365800000000 ] - [ 0.0005100500000000, 0.0022577300000000, 0.0022485900000000 ] - [ 0.0013147800000000, -0.0003534200000000, 0.0074054700000000 ] - [ -0.0006929200000000, 0.0005326700000000, 0.0015680500000000 ] - [ 0.0005813400000000, -0.0013581400000000, 0.0027281900000000 ] - [ -0.0006700400000000, 0.0002352100000000, 0.0010436600000000 ] - [ 0.0001831100000000, 0.0002990200000000, 0.0007192800000000 ] - [ -0.0009348900000000, 0.0036179800000000, 0.0001363100000000 ] - [ 0.0021302200000000, -0.0012679700000000, -0.0000103600000000 ] - [ -0.0027124000000000, -0.0040012000000000, -0.0020561500000000 ] - [ -0.0046351300000000, 0.0043830400000000, -0.0146547400000000 ] - [ 0.0039616200000000, 0.0018672800000000, -0.0029284900000000 ] - [ -0.0011208400000000, -0.0001445600000000, -0.0050463900000000 ] - [ 0.0000430100000000, -0.0004434400000000, -0.0012017600000000 ] - [ 0.0003117300000000, 0.0004597900000000, -0.0010323800000000 ] - [ -0.0005725600000000, 0.0009293800000000, -0.0042105300000000 ] - [ -0.0016255500000000, -0.0000091700000000, -0.0014159900000000 ] - [ -0.0002691400000000, 0.0004596000000000, -0.0012183800000000 ] - [ 0.0027874000000000, -0.0010955800000000, -0.0063781000000000 ] - [ -0.0002324200000000, 0.0001133100000000, -0.0005142600000000 ] - [ 0.0007923700000000, -0.0022977700000000, -0.0020736400000000 ] - [ 0.0016434900000000, -0.0009541400000000, -0.0027215900000000 ] - [ -0.0002041400000000, -0.0000614600000000, -0.0000744700000000 ] - [ -0.0167196900000000, 0.0058323200000000, -0.0250112400000000 ] - [ 0.0012637100000000, 0.0013445900000000, 0.0002211700000000 ] - [ 0.0002304700000000, -0.0003881700000000, 0.0004448300000000 ] - [ -0.0000990200000000, -0.0003462600000000, 0.0013337800000000 ] - [ 0.0008358600000000, -0.0011841100000000, -0.0008121300000000 ] - [ -0.0001418000000000, -0.0000932600000000, -0.0005569400000000 ] - [ 0.0015999900000000, 0.0004576500000000, -0.0011013200000000 ] - [ 0.0768477100000000, -0.0767521200000000, 0.1404563800000000 ] - [ -0.0015339200000000, 0.0019283400000000, 0.0035320500000000 ] - [ -0.0058504000000000, 0.0033315500000000, 0.0031857800000000 ] - [ -0.0008852700000000, -0.0005036900000000, 0.0010530900000000 ] - [ -0.0005500200000000, 0.0000641700000000, 0.0012248900000000 ] - [ 0.0001475200000000, 0.0005231900000000, 0.0008813500000000 ] - [ 0.0003418200000000, -0.0002932900000000, -0.0019229600000000 ] - [ -0.0000857400000000, -0.0006114600000000, -0.0016781600000000 ] - [ -0.0006066900000000, 0.0011668500000000, -0.0016220800000000 ] - [ -0.0020510800000000, -0.0031286200000000, -0.0032448800000000 ] - [ -0.0015095900000000, 0.0008448800000000, -0.0015117500000000 ] - [ 0.0000859500000000, -0.0002805300000000, -0.0007733800000000 ]- atom: 66 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0126226000000000, 0.0091829100000000, -0.0126555800000000 ] - [ -0.0012060800000000, -0.0007771700000000, -0.0000310000000000 ] - [ -0.0040769700000000, 0.0015197800000000, -0.0003342700000000 ] - [ -0.0018519000000000, -0.0018301900000000, -0.0004934500000000 ] - [ 0.0050918900000000, 0.0076497200000000, -0.0007095000000000 ] - [ 0.0024479500000000, -0.0011222000000000, -0.0013394900000000 ] - [ 0.0118679300000000, -0.0020850700000000, -0.0030345300000000 ] - [ -0.0017865500000000, -0.0002883200000000, 0.0005563200000000 ] - [ 0.0054992500000000, -0.0016182600000000, 0.0013199000000000 ] - [ 0.0003616600000000, 0.0003277100000000, 0.0011376700000000 ] - [ -0.0015896600000000, 0.0009330200000000, 0.0014819000000000 ] - [ -0.0018379800000000, -0.0005760200000000, 0.0008031300000000 ] - [ 0.0007495500000000, 0.0013000600000000, -0.0000184800000000 ] - [ 0.0011088600000000, -0.0006859700000000, -0.0004006100000000 ] - [ 0.0007473500000000, 0.0000483400000000, -0.0028195500000000 ] - [ -0.0020559500000000, 0.0005125900000000, -0.0002893400000000 ] - [ -0.0003032300000000, -0.0000156100000000, -0.0002707000000000 ] - [ 0.0045578200000000, -0.0021661500000000, -0.0017365000000000 ] - [ -0.0045237500000000, -0.0016739500000000, -0.0015502800000000 ] - [ -0.0016619500000000, 0.0010944200000000, -0.0025666500000000 ] - [ 0.0427028700000000, 0.0301619200000000, -0.0091767500000000 ] - [ -0.0031331900000000, 0.0036094200000000, 0.0025644800000000 ] - [ -0.0041530700000000, -0.0007555800000000, -0.0003866500000000 ] - [ -0.0089828800000000, 0.0007449900000000, 0.0020369800000000 ] - [ -0.0000163200000000, -0.0003539000000000, -0.0008076700000000 ] - [ 0.0013673900000000, -0.0009416600000000, 0.0020383900000000 ] - [ -0.0000809400000000, -0.0016566700000000, 0.0011918800000000 ] - [ -0.0006586500000000, -0.0002123900000000, 0.0004391300000000 ] - [ 0.0016642400000000, 0.0016022800000000, 0.0001844700000000 ] - [ 0.0011780800000000, -0.0009515000000000, -0.0002307100000000 ] - [ -0.0012537500000000, 0.0004051600000000, -0.0000215900000000 ] - [ -0.0018918200000000, 0.0019823700000000, 0.0029910000000000 ] - [ -0.0002809500000000, 0.0017048300000000, 0.0009364700000000 ] - [ 0.0014706000000000, -0.0002701100000000, 0.0002046100000000 ] - [ 0.0061987900000000, 0.0007206400000000, -0.0020975800000000 ] - [ -0.0046937100000000, 0.0111137900000000, 0.0030046700000000 ] - [ 0.0010462900000000, -0.0000040900000000, 0.0004896900000000 ] - [ 0.0023629800000000, 0.0014655600000000, 0.0004733100000000 ] - [ -0.0010701900000000, -0.0000061100000000, -0.0009141500000000 ] - [ 0.0038205300000000, 0.0003360000000000, 0.0011148800000000 ] - [ -0.0033180400000000, -0.0143645500000000, 0.0092359800000000 ] - [ 0.0131409100000000, 0.0152092500000000, -0.0184416300000000 ] - [ 0.0058469000000000, -0.0032015500000000, -0.0000408200000000 ] - [ 0.0015401500000000, -0.0013994700000000, 0.0000969000000000 ] - [ -0.0076722600000000, -0.0013136700000000, -0.0028982800000000 ] - [ 0.0037150300000000, -0.0005717500000000, -0.0015638900000000 ] - [ -0.0005237800000000, 0.0001247200000000, -0.0003168100000000 ] - [ 0.0018473200000000, -0.0002945700000000, -0.0009277100000000 ] - [ 0.0018942300000000, 0.0014598400000000, -0.0037705300000000 ] - [ -0.0017849000000000, 0.0010823800000000, 0.0025516300000000 ] - [ 0.0000210500000000, 0.0001435200000000, -0.0000097900000000 ] - [ 0.0006433200000000, 0.0004739400000000, -0.0003885300000000 ] - [ -0.0009109400000000, 0.0004943900000000, -0.0000822000000000 ] - [ 0.0007758200000000, 0.0002842900000000, -0.0007758900000000 ] - [ -0.0027128900000000, -0.0012755100000000, -0.0001347200000000 ] - [ 0.0009033500000000, -0.0018875000000000, -0.0021565800000000 ] - [ 0.0003156800000000, -0.0001160200000000, 0.0000779200000000 ] - [ -0.0003956800000000, 0.0003429400000000, 0.0003593200000000 ] - [ -0.0016596900000000, 0.0001737400000000, 0.0010883900000000 ] - [ 0.0013766200000000, -0.0012315100000000, -0.0000961300000000 ] - [ 0.0038343500000000, -0.0002942800000000, 0.0015106100000000 ] - [ -0.0004503600000000, 0.0004504200000000, -0.0000055400000000 ] - [ 0.0007260800000000, -0.0005230300000000, 0.0003271700000000 ] - [ 0.0009014900000000, 0.0020923000000000, -0.0009480300000000 ] - [ -0.0027225000000000, -0.0023231400000000, 0.0014874800000000 ] - [ -0.0830128700000000, -0.0584658100000000, 0.0346432700000000 ] - [ 0.0038738400000000, 0.0063957500000000, 0.0014783600000000 ] - [ 0.0009533700000000, -0.0005532700000000, 0.0000082300000000 ] - [ 0.0007942000000000, -0.0004835700000000, 0.0004658900000000 ] - [ 0.0028975500000000, 0.0009358600000000, 0.0005975700000000 ] - [ -0.0010295900000000, 0.0005811900000000, -0.0001262900000000 ] - [ -0.0012292800000000, -0.0011709000000000, -0.0005937700000000 ] - [ -0.0005220600000000, 0.0005404300000000, -0.0004138100000000 ] - [ -0.0002303800000000, 0.0000688400000000, 0.0000921600000000 ] - [ 0.0006537700000000, 0.0001251200000000, 0.0000597000000000 ] - [ 0.0017630700000000, 0.0000665800000000, -0.0014734600000000 ]- atom: 66 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0128567700000000, -0.0090834100000000, 0.0120146600000000 ] - [ 0.0007906200000000, 0.0004217200000000, 0.0001317900000000 ] - [ 0.0044155900000000, -0.0014963900000000, 0.0006826600000000 ] - [ 0.0024123500000000, 0.0017571200000000, 0.0008116100000000 ] - [ -0.0062584700000000, -0.0074057700000000, 0.0007200900000000 ] - [ -0.0027846900000000, 0.0010976000000000, 0.0009834400000000 ] - [ -0.0110941800000000, 0.0018517700000000, 0.0033097000000000 ] - [ 0.0019855100000000, 0.0002272500000000, -0.0001390100000000 ] - [ -0.0053303400000000, 0.0016793700000000, -0.0017162700000000 ] - [ 0.0000555200000000, 0.0000137100000000, -0.0010432300000000 ] - [ 0.0012421800000000, -0.0009195100000000, -0.0011285100000000 ] - [ 0.0012432000000000, 0.0006268500000000, -0.0005004700000000 ] - [ -0.0001417300000000, -0.0012287900000000, -0.0002897800000000 ] - [ -0.0007657600000000, 0.0006851000000000, 0.0000361200000000 ] - [ -0.0011844300000000, 0.0003129700000000, 0.0026863700000000 ] - [ 0.0018555900000000, -0.0004683100000000, 0.0007106100000000 ] - [ 0.0005202200000000, 0.0005192500000000, 0.0008759400000000 ] - [ -0.0041723900000000, 0.0017637700000000, 0.0014767300000000 ] - [ 0.0044251300000000, 0.0019309500000000, 0.0016047100000000 ] - [ 0.0015820300000000, -0.0008530600000000, 0.0028572900000000 ] - [ -0.0423708200000000, -0.0302750600000000, 0.0090322500000000 ] - [ 0.0032642500000000, -0.0033780700000000, -0.0026568200000000 ] - [ 0.0038236600000000, 0.0004074000000000, 0.0006041200000000 ] - [ 0.0087288500000000, -0.0002072300000000, -0.0026332300000000 ] - [ -0.0002207700000000, -0.0001731600000000, 0.0014290600000000 ] - [ -0.0016898900000000, 0.0012818700000000, -0.0022593900000000 ] - [ 0.0001642000000000, 0.0013827300000000, -0.0011307800000000 ] - [ 0.0007356200000000, -0.0000535600000000, -0.0001639600000000 ] - [ -0.0017306200000000, -0.0018492700000000, -0.0004648600000000 ] - [ -0.0012702000000000, 0.0006754700000000, 0.0001665900000000 ] - [ 0.0015832400000000, -0.0000436200000000, 0.0002473900000000 ] - [ 0.0021337200000000, -0.0024803700000000, -0.0035738300000000 ] - [ 0.0001375900000000, -0.0018139500000000, -0.0012930200000000 ] - [ -0.0015276800000000, 0.0002345900000000, -0.0004086900000000 ] - [ -0.0064406200000000, -0.0006183900000000, 0.0026541300000000 ] - [ 0.0041948800000000, -0.0107725100000000, -0.0032067000000000 ] - [ -0.0001591600000000, 0.0000682800000000, -0.0006360800000000 ] - [ -0.0024913800000000, -0.0013499300000000, -0.0009126800000000 ] - [ 0.0010916000000000, 0.0000458700000000, 0.0008851400000000 ] - [ -0.0038533100000000, -0.0003167800000000, -0.0010777200000000 ] - [ 0.0033596900000000, 0.0145188400000000, -0.0088209700000000 ] - [ -0.0140219600000000, -0.0153288700000000, 0.0187969000000000 ] - [ -0.0053210500000000, 0.0035188100000000, 0.0002574000000000 ] - [ -0.0012667100000000, 0.0015012600000000, -0.0007039600000000 ] - [ 0.0077748000000000, 0.0012720600000000, 0.0030838900000000 ] - [ -0.0035729200000000, 0.0004158000000000, 0.0019442900000000 ] - [ 0.0006696400000000, 0.0000224600000000, -0.0000542000000000 ] - [ -0.0017805100000000, 0.0003232500000000, 0.0007261500000000 ] - [ -0.0016057700000000, -0.0015405200000000, 0.0043755400000000 ] - [ 0.0023427000000000, -0.0013521000000000, -0.0027208500000000 ] - [ -0.0009011000000000, -0.0001905700000000, -0.0001377200000000 ] - [ -0.0005100000000000, -0.0005724900000000, -0.0000476200000000 ] - [ 0.0008764600000000, -0.0005135000000000, 0.0000482800000000 ] - [ -0.0007338600000000, -0.0003105500000000, 0.0008108300000000 ] - [ 0.0025745100000000, 0.0011651000000000, 0.0005785800000000 ] - [ -0.0000324200000000, 0.0018261000000000, 0.0022968100000000 ] - [ -0.0008941600000000, -0.0001625500000000, 0.0001330000000000 ] - [ 0.0001173000000000, -0.0004108600000000, -0.0009532800000000 ] - [ 0.0015810900000000, -0.0001448900000000, -0.0008636200000000 ] - [ -0.0015236200000000, 0.0013577000000000, 0.0004601500000000 ] - [ -0.0038467500000000, 0.0004049000000000, -0.0014848900000000 ] - [ 0.0004222500000000, -0.0003378400000000, -0.0000443600000000 ] - [ -0.0007576500000000, 0.0004080300000000, -0.0002793100000000 ] - [ -0.0008756500000000, -0.0022109700000000, 0.0009090100000000 ] - [ 0.0031297400000000, 0.0021183400000000, -0.0017931300000000 ] - [ 0.0832618300000000, 0.0580778800000000, -0.0355110200000000 ] - [ -0.0036315300000000, -0.0065959700000000, -0.0017848500000000 ] - [ -0.0011909200000000, 0.0002806300000000, 0.0003140800000000 ] - [ -0.0010114400000000, 0.0003045300000000, -0.0003671200000000 ] - [ -0.0032727500000000, -0.0011263400000000, -0.0002982600000000 ] - [ 0.0006482100000000, -0.0003966700000000, -0.0001752300000000 ] - [ 0.0010030300000000, 0.0013579800000000, 0.0004921400000000 ] - [ 0.0003079200000000, -0.0002690000000000, 0.0001006500000000 ] - [ 0.0004529000000000, 0.0002033300000000, 0.0002235100000000 ] - [ -0.0004334000000000, 0.0000716000000000, 0.0000424800000000 ] - [ -0.0013802300000000, 0.0001185600000000, 0.0017613600000000 ]- atom: 66 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0075508100000000, 0.0236360000000000, -0.0209933500000000 ] - [ 0.0001343400000000, -0.0021925500000000, -0.0010701700000000 ] - [ -0.0002987900000000, 0.0034330500000000, -0.0011303500000000 ] - [ -0.0050015500000000, -0.0037962400000000, 0.0006813200000000 ] - [ 0.0039279400000000, 0.0103506900000000, -0.0015602300000000 ] - [ -0.0011133600000000, -0.0077504500000000, -0.0023714100000000 ] - [ -0.0007289100000000, 0.0134731800000000, -0.0037011600000000 ] - [ 0.0006554200000000, -0.0007050300000000, 0.0009817100000000 ] - [ -0.0005744500000000, -0.0018170200000000, 0.0054973200000000 ] - [ 0.0005703600000000, -0.0007833900000000, -0.0001508600000000 ] - [ -0.0007004700000000, 0.0020288000000000, 0.0007305700000000 ] - [ -0.0012406100000000, -0.0005114500000000, 0.0008124800000000 ] - [ 0.0015544400000000, 0.0016962200000000, -0.0000971100000000 ] - [ 0.0006191000000000, -0.0028023300000000, -0.0002884300000000 ] - [ -0.0007562700000000, 0.0028540300000000, -0.0048392400000000 ] - [ -0.0004364700000000, -0.0001696000000000, 0.0005373400000000 ] - [ 0.0031176200000000, -0.0054291100000000, 0.0042067700000000 ] - [ 0.0067200800000000, -0.0082207100000000, -0.0054251600000000 ] - [ -0.0046749500000000, 0.0007012600000000, 0.0000710700000000 ] - [ -0.0002384200000000, -0.0019928800000000, 0.0003443500000000 ] - [ 0.0311143500000000, 0.1406910400000000, -0.0334378200000000 ] - [ 0.0072407200000000, -0.0077935900000000, -0.0045993500000000 ] - [ -0.0008189700000000, 0.0009679600000000, -0.0010599800000000 ] - [ -0.0073544100000000, 0.0026967000000000, 0.0014443100000000 ] - [ -0.0004752100000000, -0.0028456700000000, 0.0020736200000000 ] - [ -0.0017767900000000, -0.0006273300000000, -0.0025236200000000 ] - [ -0.0006681100000000, -0.0014140400000000, 0.0008616800000000 ] - [ -0.0001372200000000, -0.0009203900000000, 0.0006416600000000 ] - [ 0.0009035500000000, 0.0023110500000000, 0.0018628100000000 ] - [ 0.0011546100000000, -0.0007368000000000, 0.0002594700000000 ] - [ -0.0010341100000000, 0.0005651900000000, -0.0002050900000000 ] - [ -0.0018531000000000, 0.0014691500000000, 0.0009508700000000 ] - [ 0.0001500800000000, 0.0077760400000000, 0.0008102300000000 ] - [ 0.0015412700000000, -0.0006035000000000, 0.0006141000000000 ] - [ 0.0045126400000000, -0.0025604600000000, 0.0005127800000000 ] - [ 0.0073140700000000, 0.0231324100000000, 0.0069408100000000 ] - [ -0.0001165600000000, 0.0024715100000000, -0.0001478800000000 ] - [ 0.0013961900000000, 0.0014295900000000, -0.0005212900000000 ] - [ -0.0019373400000000, 0.0039584100000000, 0.0008470100000000 ] - [ 0.0016413500000000, -0.0009916900000000, 0.0009336000000000 ] - [ -0.0092926900000000, 0.0212630000000000, -0.0161128200000000 ] - [ 0.0146669000000000, 0.0023255800000000, -0.0121583400000000 ] - [ -0.0019788700000000, 0.0022290000000000, 0.0005240900000000 ] - [ -0.0020031900000000, 0.0051651400000000, -0.0015235500000000 ] - [ 0.0005488100000000, 0.0046153000000000, 0.0085214500000000 ] - [ 0.0009999300000000, -0.0033491000000000, 0.0007418400000000 ] - [ 0.0013418700000000, 0.0021081300000000, 0.0003942700000000 ] - [ 0.0006008900000000, -0.0005975800000000, 0.0001604200000000 ] - [ 0.0028311000000000, 0.0002069100000000, -0.0023132700000000 ] - [ 0.0004201600000000, -0.0003860700000000, 0.0004660100000000 ] - [ -0.0004152800000000, 0.0010692800000000, -0.0009538500000000 ] - [ 0.0003763300000000, 0.0009886300000000, -0.0005518500000000 ] - [ -0.0004250200000000, 0.0010161200000000, 0.0010730300000000 ] - [ 0.0010224500000000, -0.0001708200000000, -0.0004940900000000 ] - [ -0.0024501900000000, -0.0024985900000000, -0.0023114300000000 ] - [ 0.0017623300000000, -0.0044157800000000, -0.0028648900000000 ] - [ 0.0001525500000000, 0.0001554500000000, 0.0002606400000000 ] - [ -0.0007258100000000, 0.0015515800000000, -0.0006951700000000 ] - [ -0.0017957700000000, 0.0013697000000000, 0.0028817500000000 ] - [ 0.0008317900000000, -0.0016367600000000, 0.0001555800000000 ] - [ -0.0002732900000000, -0.0010782500000000, -0.0002476800000000 ] - [ -0.0000334900000000, 0.0013479600000000, -0.0000225800000000 ] - [ -0.0001115300000000, -0.0006667000000000, -0.0001590000000000 ] - [ 0.0011572400000000, 0.0033982900000000, -0.0011295300000000 ] - [ -0.0056795100000000, 0.0130118700000000, -0.0021893500000000 ] - [ -0.0565336500000000, -0.2470631300000000, 0.0803511000000000 ] - [ 0.0069703200000000, 0.0061081000000000, 0.0027483200000000 ] - [ -0.0025337300000000, 0.0003121600000000, 0.0010995900000000 ] - [ 0.0002804300000000, 0.0017694400000000, 0.0000100600000000 ] - [ 0.0020540100000000, -0.0001154400000000, 0.0003194800000000 ] - [ -0.0009711300000000, 0.0013250400000000, -0.0008608200000000 ] - [ -0.0013748800000000, -0.0021512300000000, -0.0015276200000000 ] - [ 0.0002110000000000, 0.0013066500000000, -0.0010661700000000 ] - [ -0.0005061100000000, -0.0001287400000000, -0.0001343700000000 ] - [ 0.0000838600000000, 0.0007657700000000, -0.0002907500000000 ] - [ 0.0009093200000000, -0.0001289500000000, -0.0005938800000000 ]- atom: 66 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0074182400000000, -0.0233874400000000, 0.0198014300000000 ] - [ -0.0005602800000000, 0.0018428400000000, 0.0011752100000000 ] - [ 0.0006475900000000, -0.0034544200000000, 0.0014830900000000 ] - [ 0.0056245300000000, 0.0037352200000000, -0.0003906900000000 ] - [ -0.0047491400000000, -0.0102850000000000, 0.0013296200000000 ] - [ 0.0007674700000000, 0.0077418800000000, 0.0019917800000000 ] - [ 0.0011449800000000, -0.0138244200000000, 0.0036369300000000 ] - [ -0.0004690000000000, 0.0006412600000000, -0.0005684600000000 ] - [ 0.0007866000000000, 0.0018711400000000, -0.0059101800000000 ] - [ -0.0001450600000000, 0.0011364500000000, 0.0002607500000000 ] - [ 0.0003566300000000, -0.0020253800000000, -0.0003702700000000 ] - [ 0.0006432600000000, 0.0005783800000000, -0.0005023700000000 ] - [ -0.0009623300000000, -0.0016343200000000, -0.0002073300000000 ] - [ -0.0002771300000000, 0.0028113300000000, -0.0000582700000000 ] - [ 0.0003346400000000, -0.0025226800000000, 0.0047536800000000 ] - [ 0.0002529000000000, 0.0002384400000000, -0.0001233200000000 ] - [ -0.0028550300000000, 0.0059436700000000, -0.0035753000000000 ] - [ -0.0064096700000000, 0.0078838000000000, 0.0052027500000000 ] - [ 0.0045709300000000, -0.0003968400000000, -0.0000002700000000 ] - [ 0.0001684700000000, 0.0022674000000000, -0.0000890500000000 ] - [ -0.0344358600000000, -0.1503746600000000, 0.0366435300000000 ] - [ -0.0071530200000000, 0.0080678900000000, 0.0045359500000000 ] - [ 0.0004849200000000, -0.0013271600000000, 0.0012943900000000 ] - [ 0.0070632500000000, -0.0021672000000000, -0.0020328100000000 ] - [ 0.0002375100000000, 0.0023322300000000, -0.0014652700000000 ] - [ 0.0014345300000000, 0.0009966600000000, 0.0023044100000000 ] - [ 0.0007601800000000, 0.0011328400000000, -0.0007899400000000 ] - [ 0.0002108500000000, 0.0006602900000000, -0.0003649000000000 ] - [ -0.0009770700000000, -0.0025890700000000, -0.0021143200000000 ] - [ -0.0012389400000000, 0.0004642700000000, -0.0003131500000000 ] - [ 0.0013694200000000, -0.0002128900000000, 0.0004339300000000 ] - [ 0.0020766300000000, -0.0019992200000000, -0.0015802400000000 ] - [ -0.0002983100000000, -0.0079199400000000, -0.0011923100000000 ] - [ -0.0016142900000000, 0.0005806200000000, -0.0008223700000000 ] - [ -0.0048055800000000, 0.0026187400000000, 0.0001090700000000 ] - [ -0.0080859000000000, -0.0231801300000000, -0.0072531000000000 ] - [ 0.0009793500000000, -0.0024239200000000, 0.0000064800000000 ] - [ -0.0015252900000000, -0.0013368100000000, 0.0000839900000000 ] - [ 0.0019810500000000, -0.0039419500000000, -0.0008767100000000 ] - [ -0.0016860600000000, 0.0010071500000000, -0.0008909000000000 ] - [ 0.0095433400000000, -0.0213753700000000, 0.0168617900000000 ] - [ -0.0155287700000000, -0.0022400400000000, 0.0123303200000000 ] - [ 0.0025761900000000, -0.0019656200000000, -0.0003109800000000 ] - [ 0.0022988300000000, -0.0051011600000000, 0.0009299000000000 ] - [ -0.0004791100000000, -0.0046410400000000, -0.0082550200000000 ] - [ -0.0008500600000000, 0.0032036100000000, -0.0003759700000000 ] - [ -0.0011943100000000, -0.0019777100000000, -0.0007593000000000 ] - [ -0.0005347600000000, 0.0006230800000000, -0.0003730800000000 ] - [ -0.0025411000000000, -0.0002749500000000, 0.0028927900000000 ] - [ 0.0001716600000000, 0.0001026500000000, -0.0007132400000000 ] - [ -0.0004610300000000, -0.0011240600000000, 0.0008103200000000 ] - [ -0.0002423500000000, -0.0010910000000000, 0.0001135800000000 ] - [ 0.0003910100000000, -0.0010414600000000, -0.0011085500000000 ] - [ -0.0009906100000000, 0.0001506600000000, 0.0005212400000000 ] - [ 0.0023068200000000, 0.0023921700000000, 0.0027372600000000 ] - [ -0.0008716100000000, 0.0043367200000000, 0.0029919600000000 ] - [ -0.0007300400000000, -0.0004355700000000, -0.0000514700000000 ] - [ 0.0004306000000000, -0.0016317600000000, 0.0000875800000000 ] - [ 0.0017401700000000, -0.0013435900000000, -0.0026853900000000 ] - [ -0.0009777400000000, 0.0017808200000000, 0.0002163300000000 ] - [ 0.0003157300000000, 0.0011873100000000, 0.0003017300000000 ] - [ 0.0000032000000000, -0.0012373000000000, -0.0000235400000000 ] - [ 0.0000836300000000, 0.0005590000000000, 0.0002051500000000 ] - [ -0.0011375700000000, -0.0035272800000000, 0.0010959600000000 ] - [ 0.0059825900000000, -0.0130071500000000, 0.0018433100000000 ] - [ 0.0600942900000000, 0.2567582800000000, -0.0835654600000000 ] - [ -0.0066550200000000, -0.0063188300000000, -0.0030366900000000 ] - [ 0.0023183800000000, -0.0005767400000000, -0.0007863300000000 ] - [ -0.0005081700000000, -0.0019695300000000, 0.0001010700000000 ] - [ -0.0024232700000000, -0.0000605500000000, -0.0000123200000000 ] - [ 0.0005911600000000, -0.0011442200000000, 0.0005543700000000 ] - [ 0.0011533200000000, 0.0023464500000000, 0.0014171400000000 ] - [ -0.0004333800000000, -0.0010383000000000, 0.0007480600000000 ] - [ 0.0007198600000000, 0.0003958700000000, 0.0004454900000000 ] - [ 0.0001380600000000, -0.0005755100000000, 0.0003935300000000 ] - [ -0.0005294400000000, 0.0003131000000000, 0.0009030300000000 ]- atom: 66 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0094343900000000, -0.0210950200000000, 0.0344304500000000 ] - [ 0.0001301900000000, 0.0006314300000000, 0.0017108000000000 ] - [ 0.0005671400000000, -0.0019168100000000, 0.0037330200000000 ] - [ -0.0014910600000000, 0.0008884400000000, 0.0029465500000000 ] - [ 0.0015649000000000, -0.0045816600000000, 0.0111859100000000 ] - [ -0.0005451700000000, -0.0003061700000000, 0.0039592400000000 ] - [ -0.0020926100000000, -0.0042585900000000, 0.0065846200000000 ] - [ -0.0002368800000000, 0.0006036200000000, -0.0000206600000000 ] - [ -0.0006137900000000, 0.0021696500000000, -0.0063813400000000 ] - [ 0.0003766700000000, -0.0000153200000000, -0.0016808700000000 ] - [ 0.0001227600000000, -0.0010304300000000, -0.0023613600000000 ] - [ -0.0001068400000000, -0.0000539000000000, -0.0026047700000000 ] - [ 0.0008125200000000, -0.0012012800000000, -0.0020911800000000 ] - [ -0.0008201500000000, 0.0007273000000000, -0.0025314800000000 ] - [ -0.0027449500000000, -0.0031937500000000, -0.0050846200000000 ] - [ 0.0000035400000000, 0.0009395700000000, -0.0003441300000000 ] - [ -0.0023280000000000, 0.0013035000000000, -0.0003265300000000 ] - [ 0.0044193700000000, -0.0023716800000000, -0.0003669700000000 ] - [ 0.0015025800000000, 0.0013116500000000, 0.0051614600000000 ] - [ 0.0001037000000000, -0.0007987800000000, 0.0031737500000000 ] - [ -0.0077466300000000, -0.0337339600000000, 0.0445650600000000 ] - [ -0.0046614200000000, 0.0051500900000000, 0.0053844200000000 ] - [ 0.0007227600000000, -0.0005089700000000, -0.0008467800000000 ] - [ 0.0072719900000000, -0.0010888900000000, -0.0031417200000000 ] - [ -0.0002427700000000, -0.0005073100000000, -0.0015469800000000 ] - [ -0.0008643300000000, -0.0005085700000000, -0.0047261800000000 ] - [ 0.0000447900000000, 0.0009744900000000, -0.0021559600000000 ] - [ 0.0002543300000000, -0.0000133900000000, -0.0013299400000000 ] - [ 0.0001975000000000, 0.0001836600000000, -0.0063791600000000 ] - [ -0.0019470800000000, 0.0026549200000000, -0.0024998800000000 ] - [ 0.0010566800000000, -0.0004206700000000, -0.0000935000000000 ] - [ 0.0030332000000000, -0.0014693600000000, -0.0019030500000000 ] - [ 0.0002111900000000, 0.0009388200000000, 0.0004032100000000 ] - [ 0.0000978100000000, 0.0001772300000000, -0.0003886900000000 ] - [ -0.0070522400000000, 0.0009493300000000, -0.0019960300000000 ] - [ 0.0029192200000000, 0.0129200500000000, -0.0046378900000000 ] - [ 0.0014874400000000, -0.0000385100000000, -0.0010537900000000 ] - [ -0.0006850400000000, -0.0004866700000000, -0.0018852000000000 ] - [ -0.0007881100000000, -0.0007426300000000, -0.0027419200000000 ] - [ 0.0016703000000000, 0.0006856000000000, -0.0033765900000000 ] - [ 0.0073862300000000, -0.0210051000000000, 0.0033196800000000 ] - [ -0.0207749100000000, -0.0131896400000000, 0.0103253800000000 ] - [ -0.0025338500000000, 0.0026404700000000, -0.0000939300000000 ] - [ 0.0020388700000000, -0.0026860700000000, 0.0001973800000000 ] - [ -0.0013291000000000, 0.0086349400000000, 0.0069851600000000 ] - [ -0.0019994900000000, 0.0008933700000000, 0.0013930600000000 ] - [ 0.0011411400000000, 0.0009720800000000, 0.0010805000000000 ] - [ -0.0005532700000000, 0.0005028300000000, 0.0010930300000000 ] - [ -0.0018400600000000, -0.0008979800000000, 0.0041122100000000 ] - [ -0.0007352900000000, -0.0000938500000000, 0.0060963500000000 ] - [ 0.0000360700000000, -0.0001662300000000, 0.0012981200000000 ] - [ -0.0000676200000000, -0.0004136600000000, 0.0006485800000000 ] - [ -0.0004731800000000, -0.0002295300000000, 0.0030751600000000 ] - [ -0.0000503200000000, 0.0000856900000000, 0.0016303600000000 ] - [ 0.0020389500000000, -0.0000113300000000, 0.0062110500000000 ] - [ -0.0016510400000000, 0.0024870700000000, 0.0051658300000000 ] - [ -0.0009488800000000, 0.0000259700000000, 0.0005681200000000 ] - [ 0.0008390200000000, -0.0005145300000000, 0.0007813300000000 ] - [ -0.0004630800000000, 0.0005698900000000, 0.0007346300000000 ] - [ -0.0011414100000000, 0.0013885600000000, 0.0002189900000000 ] - [ 0.0019156800000000, -0.0001740800000000, -0.0007398700000000 ] - [ -0.0002202300000000, -0.0001717300000000, -0.0003115000000000 ] - [ 0.0003482300000000, -0.0004820700000000, 0.0010185800000000 ] - [ -0.0023890800000000, -0.0054784200000000, 0.0027975500000000 ] - [ 0.0038150700000000, -0.0051529500000000, -0.0037263800000000 ] - [ 0.0347754500000000, 0.0813849800000000, -0.1131349000000000 ] - [ -0.0007839600000000, -0.0006240100000000, -0.0060827000000000 ] - [ 0.0015288100000000, -0.0004580900000000, -0.0013908700000000 ] - [ 0.0003096600000000, -0.0000490200000000, -0.0013787000000000 ] - [ -0.0034658800000000, -0.0012608900000000, -0.0010366800000000 ] - [ 0.0002067100000000, -0.0000712900000000, 0.0014760700000000 ] - [ 0.0004263000000000, 0.0015569000000000, 0.0029645900000000 ] - [ 0.0002964700000000, -0.0004938400000000, 0.0016701000000000 ] - [ 0.0010869000000000, 0.0000292900000000, 0.0014196100000000 ] - [ 0.0001043100000000, -0.0002440600000000, 0.0011583100000000 ] - [ -0.0010422900000000, -0.0001707000000000, 0.0017144200000000 ]- atom: 66 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0099882900000000, 0.0222800500000000, -0.0361538900000000 ] - [ -0.0005568800000000, -0.0009928200000000, -0.0016243800000000 ] - [ -0.0002372400000000, 0.0019348300000000, -0.0033871400000000 ] - [ 0.0020414100000000, -0.0009727900000000, -0.0026292300000000 ] - [ -0.0023739400000000, 0.0046975000000000, -0.0114058600000000 ] - [ 0.0002048600000000, 0.0002806000000000, -0.0043200200000000 ] - [ 0.0030066500000000, 0.0040552600000000, -0.0060836800000000 ] - [ 0.0004276400000000, -0.0006648900000000, 0.0004432300000000 ] - [ 0.0008096900000000, -0.0021236000000000, 0.0060024600000000 ] - [ 0.0000452900000000, 0.0003594800000000, 0.0017950800000000 ] - [ -0.0004742200000000, 0.0010512700000000, 0.0027304400000000 ] - [ -0.0005086200000000, 0.0001085000000000, 0.0029267400000000 ] - [ -0.0002101900000000, 0.0012869000000000, 0.0017898600000000 ] - [ 0.0011801100000000, -0.0007426900000000, 0.0021741100000000 ] - [ 0.0023551100000000, 0.0036091100000000, 0.0049674200000000 ] - [ -0.0002052300000000, -0.0008791800000000, 0.0007494000000000 ] - [ 0.0025616700000000, -0.0008147500000000, 0.0009312400000000 ] - [ -0.0040063400000000, 0.0019507000000000, 0.0000834500000000 ] - [ -0.0016055700000000, -0.0010587400000000, -0.0051184200000000 ] - [ -0.0001873500000000, 0.0010580100000000, -0.0029138700000000 ] - [ 0.0076466700000000, 0.0333347100000000, -0.0449979000000000 ] - [ 0.0047978700000000, -0.0049376400000000, -0.0054686800000000 ] - [ -0.0010850900000000, 0.0001549000000000, 0.0010755500000000 ] - [ -0.0075781400000000, 0.0015959800000000, 0.0025480400000000 ] - [ 0.0000075200000000, -0.0000248000000000, 0.0021682100000000 ] - [ 0.0005364500000000, 0.0008591100000000, 0.0045099400000000 ] - [ 0.0000408200000000, -0.0012590500000000, 0.0022274500000000 ] - [ -0.0001850700000000, -0.0002531100000000, 0.0016109600000000 ] - [ -0.0002670200000000, -0.0004219000000000, 0.0061496600000000 ] - [ 0.0018906300000000, -0.0029611900000000, 0.0024457000000000 ] - [ -0.0007364500000000, 0.0007784800000000, 0.0003169200000000 ] - [ -0.0028424800000000, 0.0009652900000000, 0.0012986800000000 ] - [ -0.0003582700000000, -0.0010239700000000, -0.0007506200000000 ] - [ -0.0001485600000000, -0.0002104100000000, 0.0001862500000000 ] - [ 0.0068298700000000, -0.0008998600000000, 0.0026242900000000 ] - [ -0.0034843200000000, -0.0125055600000000, 0.0045154600000000 ] - [ -0.0006080500000000, 0.0000995800000000, 0.0009167100000000 ] - [ 0.0005656300000000, 0.0005998300000000, 0.0014589500000000 ] - [ 0.0008031900000000, 0.0007902600000000, 0.0027132700000000 ] - [ -0.0016772300000000, -0.0006616500000000, 0.0034026600000000 ] - [ -0.0072175800000000, 0.0210291500000000, -0.0029567700000000 ] - [ 0.0197752800000000, 0.0131278700000000, -0.0102081200000000 ] - [ 0.0031292700000000, -0.0023736000000000, 0.0003067600000000 ] - [ -0.0017597500000000, 0.0027812100000000, -0.0008018100000000 ] - [ 0.0013562000000000, -0.0085965900000000, -0.0067647800000000 ] - [ 0.0021735500000000, -0.0010367100000000, -0.0010373000000000 ] - [ -0.0009916800000000, -0.0008234700000000, -0.0014553300000000 ] - [ 0.0006385000000000, -0.0004806100000000, -0.0013101400000000 ] - [ 0.0021440000000000, 0.0008308600000000, -0.0035340800000000 ] - [ 0.0013093200000000, -0.0001728900000000, -0.0063153500000000 ] - [ -0.0009118000000000, 0.0001215900000000, -0.0014506800000000 ] - [ 0.0002029000000000, 0.0003196200000000, -0.0010864100000000 ] - [ 0.0004315100000000, 0.0002169200000000, -0.0031155300000000 ] - [ 0.0000923700000000, -0.0001096300000000, -0.0016030400000000 ] - [ -0.0022122600000000, -0.0001018600000000, -0.0058387700000000 ] - [ 0.0025616400000000, -0.0025804000000000, -0.0050738400000000 ] - [ 0.0003804900000000, -0.0003002000000000, -0.0003557000000000 ] - [ -0.0011348800000000, 0.0004560700000000, -0.0013706300000000 ] - [ 0.0003722200000000, -0.0005417600000000, -0.0004964600000000 ] - [ 0.0010097600000000, -0.0012662800000000, 0.0001528300000000 ] - [ -0.0018749200000000, 0.0002790500000000, 0.0008012400000000 ] - [ 0.0001906000000000, 0.0002868800000000, 0.0002616800000000 ] - [ -0.0003766000000000, 0.0003666100000000, -0.0009732800000000 ] - [ 0.0024433400000000, 0.0054314700000000, -0.0028804900000000 ] - [ -0.0034666100000000, 0.0049768400000000, 0.0034714800000000 ] - [ -0.0353800300000000, -0.0824592800000000, 0.1138436800000000 ] - [ 0.0010026000000000, 0.0003605700000000, 0.0058029500000000 ] - [ -0.0017637000000000, 0.0001886100000000, 0.0017109000000000 ] - [ -0.0005229300000000, -0.0001396900000000, 0.0014809200000000 ] - [ 0.0030852100000000, 0.0010745000000000, 0.0013361800000000 ] - [ -0.0005982100000000, 0.0002647100000000, -0.0017838600000000 ] - [ -0.0006593100000000, -0.0013885100000000, -0.0030842300000000 ] - [ -0.0005156500000000, 0.0007739600000000, -0.0019937800000000 ] - [ -0.0008796600000000, 0.0002451300000000, -0.0011078900000000 ] - [ 0.0001213800000000, 0.0004395700000000, -0.0010591300000000 ] - [ 0.0014422900000000, 0.0003585200000000, -0.0014196400000000 ]- atom: 67 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0114532900000000, -0.0016830800000000, -0.0035091500000000 ] - [ 0.0019302900000000, -0.0044735900000000, 0.0006729700000000 ] - [ -0.0020152600000000, 0.0055145300000000, 0.0008683700000000 ] - [ -0.0023948400000000, -0.0002123400000000, -0.0005894700000000 ] - [ -0.0082901300000000, -0.0021164200000000, -0.0000874600000000 ] - [ 0.0228124100000000, -0.0199112800000000, -0.0086541100000000 ] - [ 0.0152819400000000, -0.0039088100000000, 0.0005438400000000 ] - [ 0.0013530900000000, -0.0000684800000000, -0.0010532200000000 ] - [ -0.0003391600000000, 0.0004079000000000, 0.0005809000000000 ] - [ -0.0020979500000000, -0.0008754900000000, -0.0002372100000000 ] - [ -0.0007998300000000, 0.0006983100000000, -0.0001352200000000 ] - [ 0.0030121400000000, -0.0011728700000000, 0.0003933300000000 ] - [ 0.0021152900000000, 0.0004253800000000, 0.0003303600000000 ] - [ 0.0001690200000000, 0.0004723100000000, 0.0002779500000000 ] - [ -0.0011010700000000, -0.0001483200000000, -0.0001949100000000 ] - [ -0.0039677400000000, 0.0009301400000000, 0.0052063500000000 ] - [ -0.0054558400000000, 0.0045291000000000, -0.0023539800000000 ] - [ -0.0000412500000000, 0.0000438200000000, -0.0010396400000000 ] - [ 0.1533881500000000, -0.0363277400000000, -0.0320796800000000 ] - [ -0.0081233200000000, -0.0042022800000000, -0.0063798500000000 ] - [ -0.0009117600000000, -0.0028777600000000, 0.0010895200000000 ] - [ 0.0021685100000000, 0.0014159500000000, -0.0008124800000000 ] - [ -0.0076834000000000, -0.0049293500000000, -0.0078888500000000 ] - [ -0.0024134800000000, 0.0019155900000000, 0.0000569500000000 ] - [ 0.0012955400000000, 0.0010928000000000, 0.0016168400000000 ] - [ 0.0015939200000000, 0.0010585300000000, 0.0040073300000000 ] - [ -0.0006392700000000, 0.0002885400000000, 0.0003473600000000 ] - [ 0.0003453700000000, -0.0003627800000000, 0.0013549400000000 ] - [ 0.0011097100000000, -0.0012739300000000, 0.0005928600000000 ] - [ -0.0022247000000000, 0.0001526200000000, 0.0004752300000000 ] - [ -0.0009264100000000, 0.0008097400000000, 0.0007670800000000 ] - [ 0.0022738900000000, 0.0012218200000000, 0.0067772300000000 ] - [ 0.0013798900000000, -0.0006564600000000, 0.0003047700000000 ] - [ 0.0016683000000000, -0.0011574900000000, -0.0003806300000000 ] - [ 0.0020813600000000, -0.0128551700000000, -0.0162310000000000 ] - [ 0.0005459800000000, 0.0010966500000000, 0.0003188500000000 ] - [ 0.0084307700000000, 0.0008335500000000, -0.0004919400000000 ] - [ 0.0219372000000000, 0.0059875700000000, -0.0072715200000000 ] - [ -0.0020596900000000, -0.0018495800000000, 0.0017201600000000 ] - [ 0.0221512200000000, -0.0164230600000000, 0.0112306800000000 ] - [ -0.0003038000000000, 0.0008633600000000, 0.0001004100000000 ] - [ 0.0013586200000000, 0.0006396400000000, -0.0008139100000000 ] - [ 0.0043405700000000, 0.0006293700000000, 0.0022458900000000 ] - [ -0.0034608900000000, -0.0020822400000000, -0.0010537500000000 ] - [ 0.0078524200000000, 0.0040229100000000, -0.0087462200000000 ] - [ 0.0052307900000000, -0.0009843600000000, 0.0023258000000000 ] - [ -0.0025962600000000, 0.0001844700000000, -0.0039524400000000 ] - [ 0.0003665700000000, 0.0011208100000000, 0.0025440300000000 ] - [ 0.0011921900000000, -0.0008837200000000, 0.0002416100000000 ] - [ -0.0009228800000000, 0.0002936600000000, -0.0019074400000000 ] - [ -0.0018004200000000, -0.0001960600000000, -0.0007872100000000 ] - [ 0.0003253400000000, 0.0000618300000000, -0.0006754300000000 ] - [ 0.0012097500000000, -0.0007272200000000, -0.0020825600000000 ] - [ 0.0009780600000000, -0.0002429200000000, -0.0004020000000000 ] - [ 0.0020340800000000, 0.0004665300000000, 0.0024314100000000 ] - [ -0.0029032600000000, 0.0007981800000000, -0.0006908100000000 ] - [ -0.0004793500000000, -0.0005434900000000, -0.0009729800000000 ] - [ 0.0024527600000000, -0.0002207600000000, 0.0000564200000000 ] - [ -0.0005741000000000, -0.0003123500000000, 0.0005656600000000 ] - [ 0.0003264200000000, -0.0024925500000000, -0.0022712900000000 ] - [ 0.0012864600000000, -0.0000268600000000, 0.0001901500000000 ] - [ 0.0033081500000000, -0.0012549000000000, -0.0010190900000000 ] - [ -0.0005775600000000, -0.0001188200000000, 0.0001021900000000 ] - [ -0.0012210700000000, -0.0004644600000000, 0.0002515900000000 ] - [ 0.0137852400000000, -0.0030560300000000, 0.0057773900000000 ] - [ 0.0038582400000000, 0.0066868600000000, -0.0009406900000000 ] - [ -0.2633141000000000, 0.0854628600000000, 0.0600911200000000 ] - [ -0.0018663300000000, -0.0012838100000000, 0.0012699900000000 ] - [ 0.0009614900000000, 0.0023356600000000, 0.0017040700000000 ] - [ 0.0008194800000000, -0.0007054300000000, 0.0009290600000000 ] - [ -0.0004262700000000, -0.0005372100000000, -0.0006495500000000 ] - [ -0.0005261000000000, 0.0004208400000000, -0.0004586100000000 ] - [ 0.0004448800000000, -0.0001256100000000, -0.0002333700000000 ] - [ 0.0019424900000000, -0.0000295200000000, -0.0003793800000000 ] - [ -0.0002324000000000, 0.0007103800000000, -0.0009334600000000 ] - [ 0.0001186500000000, 0.0001824200000000, -0.0020001500000000 ]- atom: 67 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0117625900000000, 0.0015559100000000, 0.0028714600000000 ] - [ -0.0023351900000000, 0.0041057700000000, -0.0005673100000000 ] - [ 0.0023654300000000, -0.0055215400000000, -0.0004975900000000 ] - [ 0.0029878200000000, 0.0001409100000000, 0.0008934200000000 ] - [ 0.0076934300000000, 0.0020679500000000, -0.0002239400000000 ] - [ -0.0234547100000000, 0.0206997800000000, 0.0086730400000000 ] - [ -0.0148615300000000, 0.0035315100000000, -0.0006492100000000 ] - [ -0.0011614700000000, 0.0000047400000000, 0.0014600900000000 ] - [ 0.0005250000000000, -0.0003500200000000, -0.0009921900000000 ] - [ 0.0025210600000000, 0.0012223200000000, 0.0003382900000000 ] - [ 0.0004582000000000, -0.0006915800000000, 0.0004883000000000 ] - [ -0.0035953900000000, 0.0012387000000000, -0.0000830100000000 ] - [ -0.0015177600000000, -0.0003670000000000, -0.0006358900000000 ] - [ 0.0001674400000000, -0.0004682600000000, -0.0006267900000000 ] - [ 0.0006757000000000, 0.0004923200000000, 0.0000953600000000 ] - [ 0.0037756300000000, -0.0008517300000000, -0.0047661900000000 ] - [ 0.0056908300000000, -0.0040347000000000, 0.0029862700000000 ] - [ 0.0003718600000000, -0.0004057600000000, 0.0008141000000000 ] - [ -0.1432259000000000, 0.0331802600000000, 0.0288956800000000 ] - [ 0.0080257700000000, 0.0044615000000000, 0.0066255300000000 ] - [ 0.0009720300000000, 0.0031425800000000, -0.0013730200000000 ] - [ -0.0020674300000000, -0.0011623100000000, 0.0007528900000000 ] - [ 0.0073513700000000, 0.0045780800000000, 0.0081211800000000 ] - [ 0.0021739500000000, -0.0013979000000000, -0.0006682100000000 ] - [ -0.0015221600000000, -0.0015938200000000, -0.0010179900000000 ] - [ -0.0019587000000000, -0.0007073000000000, -0.0042422600000000 ] - [ 0.0007246300000000, -0.0005631800000000, -0.0002847500000000 ] - [ -0.0002686600000000, 0.0000979700000000, -0.0010782100000000 ] - [ -0.0011806900000000, 0.0010011600000000, -0.0008618600000000 ] - [ 0.0021238100000000, -0.0004058800000000, -0.0005312900000000 ] - [ 0.0012689600000000, -0.0004636700000000, -0.0005347700000000 ] - [ -0.0020514700000000, -0.0017593500000000, -0.0074438700000000 ] - [ -0.0015229200000000, 0.0005290400000000, -0.0006795800000000 ] - [ -0.0017336000000000, 0.0011349000000000, 0.0001700500000000 ] - [ -0.0024041600000000, 0.0128851700000000, 0.0168470100000000 ] - [ -0.0011208800000000, -0.0008166500000000, -0.0005272700000000 ] - [ -0.0075444800000000, -0.0007659400000000, 0.0003493700000000 ] - [ -0.0217549300000000, -0.0057907800000000, 0.0066585500000000 ] - [ 0.0020963100000000, 0.0018764400000000, -0.0017577800000000 ] - [ -0.0219561600000000, 0.0161287400000000, -0.0110693400000000 ] - [ 0.0004446500000000, -0.0007313700000000, 0.0003490100000000 ] - [ -0.0022304200000000, -0.0005919200000000, 0.0009591600000000 ] - [ -0.0037575900000000, -0.0003555800000000, -0.0020244900000000 ] - [ 0.0037707300000000, 0.0021700200000000, 0.0004653900000000 ] - [ -0.0078352500000000, -0.0040870300000000, 0.0090573100000000 ] - [ -0.0050761300000000, 0.0008429000000000, -0.0019503200000000 ] - [ 0.0027561000000000, -0.0000658900000000, 0.0035824800000000 ] - [ -0.0003079900000000, -0.0010920300000000, -0.0027464500000000 ] - [ -0.0009024600000000, 0.0008076200000000, 0.0003570600000000 ] - [ 0.0015078200000000, -0.0005862600000000, 0.0016786400000000 ] - [ 0.0009187100000000, 0.0001411100000000, 0.0006448700000000 ] - [ -0.0001900500000000, -0.0001618400000000, 0.0002395600000000 ] - [ -0.0012369000000000, 0.0007079700000000, 0.0020553300000000 ] - [ -0.0009434000000000, 0.0002231400000000, 0.0004358100000000 ] - [ -0.0021535000000000, -0.0005712900000000, -0.0019772100000000 ] - [ 0.0037876000000000, -0.0008504700000000, 0.0008313100000000 ] - [ -0.0001018200000000, 0.0002716300000000, 0.0011800800000000 ] - [ -0.0027364500000000, 0.0001433400000000, -0.0006691000000000 ] - [ 0.0005099900000000, 0.0003432500000000, -0.0003605600000000 ] - [ -0.0004823100000000, 0.0026501300000000, 0.0026439400000000 ] - [ -0.0012584300000000, 0.0001351000000000, -0.0001418200000000 ] - [ -0.0033218500000000, 0.0013461600000000, 0.0009617400000000 ] - [ 0.0005441600000000, 0.0000111900000000, -0.0000532900000000 ] - [ 0.0012497600000000, 0.0003496900000000, -0.0002892100000000 ] - [ -0.0136133300000000, 0.0029235200000000, -0.0061687300000000 ] - [ -0.0036468700000000, -0.0069379800000000, 0.0008467600000000 ] - [ 0.2534081300000000, -0.0826863800000000, -0.0573218100000000 ] - [ 0.0016403700000000, 0.0010205700000000, -0.0009537400000000 ] - [ -0.0011830200000000, -0.0025170700000000, -0.0015887900000000 ] - [ -0.0011991300000000, 0.0005242100000000, -0.0006246100000000 ] - [ 0.0000433300000000, 0.0007172500000000, 0.0003469100000000 ] - [ 0.0003045600000000, -0.0002220900000000, 0.0003541400000000 ] - [ -0.0006641100000000, 0.0003966900000000, -0.0000826800000000 ] - [ -0.0017176700000000, 0.0002913900000000, 0.0006878400000000 ] - [ 0.0004503500000000, -0.0005154300000000, 0.0010331600000000 ] - [ 0.0002539800000000, -0.0000026400000000, 0.0023140200000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0050519500000000, 0.0114346700000000, 0.0001413600000000 ] - [ -0.0033190400000000, -0.0046380400000000, 0.0024479900000000 ] - [ 0.0024714100000000, -0.0057172400000000, 0.0008070400000000 ] - [ 0.0010577900000000, -0.0018226000000000, 0.0009540200000000 ] - [ 0.0000054300000000, 0.0027336700000000, 0.0000807000000000 ] - [ -0.0208276800000000, 0.0356810700000000, 0.0099615900000000 ] - [ -0.0046421300000000, 0.0102021300000000, 0.0022584400000000 ] - [ -0.0011010800000000, -0.0017500800000000, -0.0003091200000000 ] - [ -0.0001331500000000, -0.0023941500000000, -0.0004796000000000 ] - [ 0.0009808900000000, 0.0016112900000000, -0.0002724200000000 ] - [ 0.0004050500000000, -0.0002556500000000, 0.0002061000000000 ] - [ -0.0019043100000000, 0.0032493800000000, -0.0001912500000000 ] - [ -0.0006915700000000, -0.0022133100000000, -0.0004230500000000 ] - [ 0.0008508400000000, -0.0005107600000000, -0.0002598700000000 ] - [ -0.0003723400000000, -0.0014096700000000, -0.0000304200000000 ] - [ 0.0007889600000000, 0.0027401000000000, 0.0021874200000000 ] - [ 0.0008847400000000, -0.0003580400000000, 0.0023797500000000 ] - [ 0.0023599800000000, -0.0021599500000000, 0.0018476500000000 ] - [ -0.0343771400000000, 0.0451937900000000, 0.0080518000000000 ] - [ -0.0023371800000000, -0.0003239200000000, -0.0038713700000000 ] - [ -0.0013234200000000, -0.0041398300000000, 0.0008216100000000 ] - [ 0.0002454100000000, -0.0049508000000000, -0.0004514200000000 ] - [ 0.0040603200000000, 0.0045835000000000, 0.0048354500000000 ] - [ -0.0001055100000000, -0.0013777400000000, -0.0003497100000000 ] - [ -0.0011623300000000, -0.0016507000000000, -0.0021993700000000 ] - [ 0.0006035800000000, 0.0041824800000000, -0.0016846600000000 ] - [ 0.0001577600000000, -0.0011913600000000, -0.0002434700000000 ] - [ -0.0004230800000000, -0.0002371100000000, -0.0005908200000000 ] - [ -0.0003891500000000, -0.0013331500000000, -0.0008567300000000 ] - [ -0.0011249400000000, 0.0026598700000000, -0.0001293900000000 ] - [ 0.0013748400000000, -0.0015985300000000, 0.0003503600000000 ] - [ -0.0007634700000000, -0.0032145300000000, -0.0076428000000000 ] - [ -0.0004240000000000, 0.0009257300000000, -0.0011694400000000 ] - [ -0.0005762700000000, 0.0021689600000000, -0.0004056900000000 ] - [ -0.0142578800000000, 0.0105036600000000, 0.0221182100000000 ] - [ -0.0004506200000000, 0.0024760600000000, 0.0002591800000000 ] - [ 0.0017404300000000, 0.0007827600000000, -0.0003366100000000 ] - [ 0.0125407400000000, -0.0042433600000000, -0.0035916200000000 ] - [ -0.0000620600000000, 0.0051341900000000, -0.0016357700000000 ] - [ -0.0197805200000000, 0.0021004900000000, -0.0086187300000000 ] - [ 0.0002034700000000, 0.0051345000000000, 0.0009317300000000 ] - [ 0.0001513000000000, 0.0008106000000000, -0.0006608700000000 ] - [ -0.0004864300000000, -0.0020314000000000, 0.0009525100000000 ] - [ 0.0022138800000000, 0.0042092700000000, 0.0015811100000000 ] - [ 0.0004106900000000, -0.0086016300000000, 0.0015482600000000 ] - [ -0.0025840800000000, 0.0003530500000000, -0.0014451400000000 ] - [ 0.0009754900000000, -0.0020472800000000, 0.0056704200000000 ] - [ -0.0002629400000000, -0.0015122700000000, -0.0015054700000000 ] - [ -0.0000992000000000, 0.0011237100000000, 0.0000629900000000 ] - [ 0.0010377700000000, -0.0034831900000000, -0.0019797800000000 ] - [ 0.0006753700000000, -0.0000105500000000, 0.0008226900000000 ] - [ 0.0001766700000000, 0.0002207200000000, 0.0003647600000000 ] - [ -0.0003565400000000, -0.0013500000000000, 0.0005157500000000 ] - [ -0.0003748300000000, 0.0006191600000000, 0.0001330900000000 ] - [ 0.0026255000000000, -0.0000086900000000, 0.0029329800000000 ] - [ 0.0011733200000000, 0.0012666600000000, 0.0021023900000000 ] - [ -0.0002483200000000, 0.0011776300000000, 0.0001931100000000 ] - [ -0.0000994200000000, -0.0008663100000000, -0.0012979600000000 ] - [ 0.0000220100000000, 0.0013423300000000, -0.0007736300000000 ] - [ -0.0011978800000000, 0.0039328800000000, 0.0018733600000000 ] - [ -0.0002640500000000, -0.0001829800000000, 0.0000976900000000 ] - [ -0.0046258200000000, 0.0027165500000000, 0.0020756700000000 ] - [ -0.0005273100000000, 0.0009028200000000, -0.0002299400000000 ] - [ -0.0002382900000000, -0.0007210300000000, -0.0020073700000000 ] - [ -0.0042096700000000, -0.0034737400000000, -0.0036375100000000 ] - [ 0.0065757800000000, 0.0061027500000000, -0.0005589800000000 ] - [ 0.0845639200000000, -0.1114767600000000, -0.0360765000000000 ] - [ 0.0010521700000000, 0.0021787000000000, -0.0002948700000000 ] - [ 0.0003049700000000, 0.0003347700000000, 0.0003654200000000 ] - [ -0.0003078500000000, 0.0012215500000000, -0.0002227300000000 ] - [ -0.0003927600000000, 0.0013636000000000, 0.0008879000000000 ] - [ 0.0002949200000000, 0.0012713500000000, 0.0005879500000000 ] - [ -0.0003718400000000, 0.0009278800000000, -0.0000752400000000 ] - [ 0.0002669000000000, -0.0010443100000000, -0.0002534800000000 ] - [ 0.0001806300000000, -0.0001700600000000, -0.0000496700000000 ] - [ -0.0011848900000000, -0.0011035600000000, 0.0034040700000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046857900000000, -0.0115729300000000, -0.0007989800000000 ] - [ 0.0028387500000000, 0.0043022000000000, -0.0023157000000000 ] - [ -0.0021103500000000, 0.0056742900000000, -0.0004482600000000 ] - [ -0.0004386100000000, 0.0017644400000000, -0.0006331900000000 ] - [ -0.0005772700000000, -0.0027930700000000, -0.0003777400000000 ] - [ 0.0193497800000000, -0.0345540300000000, -0.0095669700000000 ] - [ 0.0049233300000000, -0.0110972900000000, -0.0018405500000000 ] - [ 0.0012693400000000, 0.0016844100000000, 0.0007287200000000 ] - [ 0.0003310400000000, 0.0024409800000000, 0.0000480300000000 ] - [ -0.0005466500000000, -0.0012478200000000, 0.0003711900000000 ] - [ -0.0007496500000000, 0.0002539200000000, 0.0001472500000000 ] - [ 0.0012844700000000, -0.0031770700000000, 0.0004832000000000 ] - [ 0.0012776700000000, 0.0022625900000000, 0.0001095600000000 ] - [ -0.0005080900000000, 0.0005242300000000, -0.0001074600000000 ] - [ -0.0000470800000000, 0.0017476300000000, -0.0000722300000000 ] - [ -0.0009597600000000, -0.0026935100000000, -0.0018141700000000 ] - [ -0.0006243900000000, 0.0008825000000000, -0.0017767700000000 ] - [ -0.0019984600000000, 0.0018001800000000, -0.0020444700000000 ] - [ 0.0348444700000000, -0.0447098900000000, -0.0081150700000000 ] - [ 0.0023223400000000, 0.0006248200000000, 0.0042187600000000 ] - [ 0.0014049500000000, 0.0044004000000000, -0.0010907700000000 ] - [ -0.0001802300000000, 0.0051879000000000, 0.0003944400000000 ] - [ -0.0043394100000000, -0.0049101900000000, -0.0045530800000000 ] - [ -0.0001147400000000, 0.0018817700000000, -0.0002601300000000 ] - [ 0.0009148200000000, 0.0011265800000000, 0.0027693300000000 ] - [ -0.0009190400000000, -0.0038130400000000, 0.0014419400000000 ] - [ -0.0000662500000000, 0.0009123600000000, 0.0002986200000000 ] - [ 0.0004938800000000, -0.0000201900000000, 0.0008495500000000 ] - [ 0.0003148100000000, 0.0010765100000000, 0.0005530500000000 ] - [ 0.0010382700000000, -0.0029209000000000, 0.0000577600000000 ] - [ -0.0010296700000000, 0.0019447400000000, -0.0001239300000000 ] - [ 0.0010161000000000, 0.0026861900000000, 0.0069631300000000 ] - [ 0.0002604200000000, -0.0010739400000000, 0.0007932400000000 ] - [ 0.0004977900000000, -0.0021850600000000, 0.0001963600000000 ] - [ 0.0140918000000000, -0.0103985900000000, -0.0216659500000000 ] - [ -0.0001378600000000, -0.0021970700000000, -0.0004777400000000 ] - [ -0.0009136500000000, -0.0007488300000000, 0.0001944400000000 ] - [ -0.0127877100000000, 0.0042703000000000, 0.0031600000000000 ] - [ 0.0001063900000000, -0.0050556800000000, 0.0015664900000000 ] - [ 0.0198169400000000, -0.0019911300000000, 0.0086790700000000 ] - [ -0.0000782500000000, -0.0050291000000000, -0.0004988000000000 ] - [ -0.0010405000000000, -0.0007563900000000, 0.0008069800000000 ] - [ 0.0010410200000000, 0.0023071600000000, -0.0007627700000000 ] - [ -0.0018912600000000, -0.0040907800000000, -0.0021510000000000 ] - [ -0.0003487700000000, 0.0085193300000000, -0.0013395200000000 ] - [ 0.0027114700000000, -0.0004869900000000, 0.0018038300000000 ] - [ -0.0008050400000000, 0.0021611800000000, -0.0059815000000000 ] - [ 0.0003318900000000, 0.0015324000000000, 0.0012811500000000 ] - [ 0.0003784100000000, -0.0011913800000000, 0.0005373200000000 ] - [ -0.0004645300000000, 0.0032169200000000, 0.0018083100000000 ] - [ -0.0015387100000000, -0.0000430900000000, -0.0009517800000000 ] - [ -0.0000459500000000, -0.0003236900000000, -0.0007906700000000 ] - [ 0.0003095800000000, 0.0013201500000000, -0.0005333700000000 ] - [ 0.0004042200000000, -0.0006400600000000, -0.0000962600000000 ] - [ -0.0027503000000000, -0.0000982600000000, -0.0024787900000000 ] - [ -0.0002944200000000, -0.0013075500000000, -0.0019305000000000 ] - [ -0.0003291100000000, -0.0014504000000000, 0.0000239200000000 ] - [ -0.0001966100000000, 0.0007843800000000, 0.0007046900000000 ] - [ -0.0000911600000000, -0.0013129800000000, 0.0009727900000000 ] - [ 0.0010388500000000, -0.0037745300000000, -0.0014894900000000 ] - [ 0.0002879300000000, 0.0002953200000000, -0.0000508100000000 ] - [ 0.0045471800000000, -0.0025776100000000, -0.0021036100000000 ] - [ 0.0005030400000000, -0.0010110900000000, 0.0002796000000000 ] - [ 0.0002707800000000, 0.0005964700000000, 0.0019716200000000 ] - [ 0.0045928400000000, 0.0032462800000000, 0.0033048500000000 ] - [ -0.0064167900000000, -0.0063235700000000, 0.0004292600000000 ] - [ -0.0835083300000000, 0.1104756200000000, 0.0349115600000000 ] - [ -0.0012508600000000, -0.0024342300000000, 0.0005986000000000 ] - [ -0.0005281400000000, -0.0005538000000000, -0.0002841900000000 ] - [ -0.0000800100000000, -0.0013985200000000, 0.0005161300000000 ] - [ 0.0000094000000000, -0.0011737400000000, -0.0011744400000000 ] - [ -0.0005132400000000, -0.0010724600000000, -0.0006770800000000 ] - [ 0.0001519300000000, -0.0006551600000000, -0.0002341400000000 ] - [ -0.0000541200000000, 0.0013158100000000, 0.0005765100000000 ] - [ 0.0000451300000000, 0.0003551500000000, 0.0001634200000000 ] - [ 0.0015681400000000, 0.0012904900000000, -0.0031028200000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0075464800000000, 0.0015248800000000, 0.0053081200000000 ] - [ 0.0000501500000000, 0.0023278000000000, 0.0011238600000000 ] - [ 0.0018512600000000, -0.0015645600000000, 0.0055057500000000 ] - [ 0.0010640000000000, 0.0003124600000000, 0.0014321000000000 ] - [ 0.0014098700000000, 0.0009992200000000, 0.0035584000000000 ] - [ -0.0107147600000000, 0.0129118800000000, 0.0139722000000000 ] - [ 0.0007578400000000, 0.0020172300000000, 0.0107016900000000 ] - [ -0.0010199300000000, -0.0001338600000000, 0.0006837100000000 ] - [ 0.0006269100000000, -0.0004298300000000, -0.0020145800000000 ] - [ 0.0009357800000000, 0.0001063700000000, -0.0012453000000000 ] - [ 0.0000961700000000, -0.0002689300000000, -0.0021173300000000 ] - [ -0.0013463700000000, 0.0006148600000000, -0.0041565800000000 ] - [ -0.0004381800000000, -0.0014526600000000, -0.0017117700000000 ] - [ -0.0006376300000000, 0.0005495800000000, -0.0023391500000000 ] - [ -0.0006096100000000, -0.0011090000000000, -0.0000886400000000 ] - [ 0.0019428400000000, 0.0006117300000000, -0.0016975000000000 ] - [ -0.0000926100000000, 0.0012433700000000, -0.0004222300000000 ] - [ 0.0007731100000000, 0.0000942500000000, 0.0012014100000000 ] - [ -0.0271738600000000, 0.0086801900000000, 0.0418895900000000 ] - [ 0.0018111900000000, 0.0009816400000000, 0.0048163900000000 ] - [ 0.0009240000000000, -0.0018989900000000, 0.0021967000000000 ] - [ -0.0015724600000000, 0.0001361200000000, 0.0019055600000000 ] - [ -0.0032453300000000, -0.0029282100000000, -0.0035888800000000 ] - [ 0.0000748000000000, 0.0015581300000000, -0.0002877300000000 ] - [ -0.0020735700000000, -0.0033017500000000, -0.0015483300000000 ] - [ 0.0004812700000000, 0.0009515600000000, -0.0045639100000000 ] - [ 0.0000696300000000, -0.0004175000000000, -0.0010192300000000 ] - [ -0.0000439500000000, -0.0000512800000000, -0.0016275500000000 ] - [ 0.0006076300000000, 0.0006711800000000, -0.0052517600000000 ] - [ -0.0013209200000000, 0.0030026300000000, -0.0021229400000000 ] - [ 0.0019414200000000, -0.0011147200000000, 0.0000512700000000 ] - [ 0.0003707800000000, -0.0025556200000000, -0.0097295100000000 ] - [ -0.0003052300000000, -0.0008215000000000, -0.0004518900000000 ] - [ -0.0006992900000000, 0.0002478500000000, -0.0005722800000000 ] - [ -0.0173805200000000, 0.0199649900000000, 0.0154497500000000 ] - [ -0.0007060700000000, 0.0001505700000000, -0.0013311200000000 ] - [ -0.0011204600000000, -0.0009807000000000, -0.0004343600000000 ] - [ -0.0099504000000000, -0.0025745900000000, -0.0048633600000000 ] - [ 0.0010427700000000, 0.0000388100000000, -0.0025813300000000 ] - [ 0.0151190000000000, -0.0089560500000000, -0.0030046300000000 ] - [ -0.0010204000000000, -0.0026433200000000, -0.0020096400000000 ] - [ -0.0005443100000000, -0.0002738700000000, -0.0006147800000000 ] - [ 0.0000167200000000, 0.0012768700000000, -0.0010236000000000 ] - [ 0.0018215300000000, 0.0020441000000000, 0.0000458900000000 ] - [ -0.0091494300000000, -0.0016945100000000, 0.0048725500000000 ] - [ 0.0013618100000000, -0.0005460700000000, 0.0017695500000000 ] - [ -0.0000299300000000, 0.0018746400000000, 0.0051394500000000 ] - [ 0.0004737600000000, 0.0001434300000000, 0.0013265200000000 ] - [ -0.0000790300000000, -0.0001752400000000, 0.0010069000000000 ] - [ 0.0000137000000000, -0.0007731900000000, 0.0048387400000000 ] - [ 0.0007080400000000, 0.0003126500000000, 0.0013788600000000 ] - [ -0.0000020100000000, 0.0000527000000000, 0.0005821900000000 ] - [ -0.0010980400000000, -0.0005330400000000, 0.0031618600000000 ] - [ -0.0005217800000000, 0.0001418700000000, 0.0008582500000000 ] - [ 0.0037145800000000, -0.0000415600000000, 0.0065780600000000 ] - [ 0.0006390500000000, 0.0018020600000000, 0.0044605700000000 ] - [ -0.0007546200000000, 0.0006535700000000, 0.0009868400000000 ] - [ -0.0000399900000000, -0.0006257700000000, 0.0005268600000000 ] - [ 0.0002311800000000, 0.0001664800000000, -0.0001560900000000 ] - [ -0.0019681800000000, 0.0045787900000000, 0.0021271500000000 ] - [ -0.0004114100000000, 0.0000388400000000, -0.0006566000000000 ] - [ -0.0023507900000000, 0.0014425200000000, 0.0008867300000000 ] - [ 0.0004995000000000, -0.0004353500000000, 0.0008276400000000 ] - [ 0.0000630100000000, -0.0020017400000000, 0.0042413500000000 ] - [ 0.0039808800000000, -0.0021609100000000, -0.0034996100000000 ] - [ 0.0017485400000000, 0.0028049000000000, -0.0059829000000000 ] - [ 0.0590019500000000, -0.0352327900000000, -0.0893239300000000 ] - [ 0.0010034600000000, 0.0003115600000000, -0.0011107700000000 ] - [ -0.0002648900000000, -0.0010476500000000, -0.0015048000000000 ] - [ -0.0006472300000000, -0.0002200000000000, -0.0007497100000000 ] - [ -0.0001538200000000, 0.0015337000000000, 0.0013200000000000 ] - [ 0.0001460000000000, 0.0010005800000000, 0.0017804100000000 ] - [ -0.0000369900000000, 0.0000571300000000, 0.0006793600000000 ] - [ 0.0006360300000000, -0.0002763300000000, 0.0013395300000000 ] - [ 0.0001794300000000, -0.0001956100000000, 0.0013185600000000 ] - [ -0.0011191600000000, -0.0004969900000000, 0.0035539900000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0069913800000000, -0.0019686400000000, -0.0063817400000000 ] - [ -0.0004819600000000, -0.0026459800000000, -0.0010357600000000 ] - [ -0.0015046700000000, 0.0015400600000000, -0.0051729400000000 ] - [ -0.0004583500000000, -0.0003654700000000, -0.0011246300000000 ] - [ -0.0019901700000000, -0.0010614300000000, -0.0038555800000000 ] - [ 0.0101357800000000, -0.0125999500000000, -0.0143231700000000 ] - [ -0.0004788700000000, -0.0028220800000000, -0.0103292700000000 ] - [ 0.0012021700000000, 0.0000755400000000, -0.0002593500000000 ] - [ -0.0004236200000000, 0.0004954600000000, 0.0016018100000000 ] - [ -0.0005059900000000, 0.0002448900000000, 0.0013547900000000 ] - [ -0.0004405200000000, 0.0002714800000000, 0.0024793800000000 ] - [ 0.0007206000000000, -0.0005440200000000, 0.0044601500000000 ] - [ 0.0010284400000000, 0.0015180900000000, 0.0014022000000000 ] - [ 0.0009969300000000, -0.0005515000000000, 0.0019753600000000 ] - [ 0.0001958400000000, 0.0014676700000000, -0.0000173200000000 ] - [ -0.0021214300000000, -0.0005663500000000, 0.0020734900000000 ] - [ 0.0003431600000000, -0.0007195400000000, 0.0010123700000000 ] - [ -0.0004364500000000, -0.0004455200000000, -0.0014346600000000 ] - [ 0.0273851900000000, -0.0084955300000000, -0.0415675400000000 ] - [ -0.0018353800000000, -0.0006892800000000, -0.0044901800000000 ] - [ -0.0008364200000000, 0.0021515000000000, -0.0024586200000000 ] - [ 0.0016449600000000, 0.0001443300000000, -0.0019572700000000 ] - [ 0.0029576400000000, 0.0026102800000000, 0.0038752800000000 ] - [ -0.0003003900000000, -0.0010544000000000, -0.0003226800000000 ] - [ 0.0018194900000000, 0.0027607300000000, 0.0021615700000000 ] - [ -0.0007994100000000, -0.0005873300000000, 0.0043351900000000 ] - [ 0.0000217700000000, 0.0001435500000000, 0.0010830700000000 ] - [ 0.0001117000000000, -0.0002088200000000, 0.0018972500000000 ] - [ -0.0006924700000000, -0.0009251600000000, 0.0049867800000000 ] - [ 0.0012556100000000, -0.0032960100000000, 0.0020556100000000 ] - [ -0.0016068100000000, 0.0014699900000000, 0.0001704800000000 ] - [ -0.0001541800000000, 0.0020241800000000, 0.0090976400000000 ] - [ 0.0001486300000000, 0.0006769700000000, 0.0000924400000000 ] - [ 0.0006276700000000, -0.0002763100000000, 0.0003681200000000 ] - [ 0.0172749800000000, -0.0201197700000000, -0.0148522600000000 ] - [ 0.0001247600000000, 0.0001255400000000, 0.0011217900000000 ] - [ 0.0019646000000000, 0.0010200700000000, 0.0002951700000000 ] - [ 0.0097414400000000, 0.0026676000000000, 0.0045005100000000 ] - [ -0.0009981600000000, -0.0000275100000000, 0.0025441800000000 ] - [ -0.0152210200000000, 0.0089975000000000, 0.0029339700000000 ] - [ 0.0011466300000000, 0.0027069600000000, 0.0024218500000000 ] - [ -0.0003423500000000, 0.0003278700000000, 0.0007581000000000 ] - [ 0.0005403500000000, -0.0010035500000000, 0.0012176300000000 ] - [ -0.0015233000000000, -0.0019645500000000, -0.0006489000000000 ] - [ 0.0091409500000000, 0.0016551900000000, -0.0046509200000000 ] - [ -0.0012423800000000, 0.0004157100000000, -0.0014171200000000 ] - [ 0.0001550400000000, -0.0017058200000000, -0.0054705900000000 ] - [ -0.0003979700000000, -0.0001253500000000, -0.0015543300000000 ] - [ 0.0003611700000000, 0.0001043900000000, -0.0004120500000000 ] - [ 0.0005659400000000, 0.0004924500000000, -0.0050503600000000 ] - [ -0.0015746500000000, -0.0003605400000000, -0.0015224600000000 ] - [ 0.0001356500000000, -0.0001545800000000, -0.0010169800000000 ] - [ 0.0010493500000000, 0.0005143300000000, -0.0031900500000000 ] - [ 0.0005547600000000, -0.0001648000000000, -0.0008244400000000 ] - [ -0.0038882800000000, -0.0000627300000000, -0.0061999500000000 ] - [ 0.0002584100000000, -0.0018655900000000, -0.0043222200000000 ] - [ 0.0001818200000000, -0.0009314000000000, -0.0007695600000000 ] - [ -0.0002612500000000, 0.0005533700000000, -0.0011128500000000 ] - [ -0.0003014300000000, -0.0001409500000000, 0.0003690800000000 ] - [ 0.0018248800000000, -0.0044471400000000, -0.0017573400000000 ] - [ 0.0004373200000000, 0.0000737100000000, 0.0007054200000000 ] - [ 0.0023226500000000, -0.0013384500000000, -0.0009357600000000 ] - [ -0.0005234800000000, 0.0003250100000000, -0.0007812800000000 ] - [ -0.0000307100000000, 0.0019184600000000, -0.0043389900000000 ] - [ -0.0035747000000000, 0.0019793900000000, 0.0032258800000000 ] - [ -0.0015145300000000, -0.0029795800000000, 0.0059029600000000 ] - [ -0.0583351600000000, 0.0357632600000000, 0.0889827300000000 ] - [ -0.0012182100000000, -0.0005814600000000, 0.0014210400000000 ] - [ 0.0000409400000000, 0.0008383100000000, 0.0015961000000000 ] - [ 0.0002652500000000, 0.0000369500000000, 0.0010521000000000 ] - [ -0.0002278300000000, -0.0013371800000000, -0.0016207200000000 ] - [ -0.0003683500000000, -0.0008143000000000, -0.0018832600000000 ] - [ -0.0001852700000000, 0.0002155200000000, -0.0009955900000000 ] - [ -0.0004328000000000, 0.0005531500000000, -0.0010191500000000 ] - [ 0.0000481700000000, 0.0003833900000000, -0.0012096800000000 ] - [ 0.0015068600000000, 0.0006857500000000, -0.0032439900000000 ]