# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/143815c4-b038-465c-9ac0-2c8c77ba9226/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 Hg3AsO4 / P2_1/c (14) / materials id 4445](https://mdr.nims.go.jp/datasets/a2b90a2a-0beb-4764-82ea-710faabfcb18) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.884232409999999, 0.000000000000000, -0.005427810000000 ] # a - [ 0.000000000000000, 5.147316100000000, 0.000000000000000 ] # b - [ -7.652148670000000, 0.000000000000000, 12.085029029999999 ] # c points: - symbol: O # 1 coordinates: [ 0.235637580000000, 0.464053860000000, 0.770746580000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.764362420000000, 0.964053860000000, 0.729253420000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.764362420000000, 0.535946140000000, 0.229253420000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.235637580000000, 0.035946140000000, 0.270746580000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.221887380000000, 0.041052850000000, 0.885427850000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.778112620000000, 0.541052850000000, 0.614572150000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.778112620000000, 0.958947150000000, 0.114572150000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.221887380000000, 0.458947150000000, 0.385427850000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.048864540000000, 0.028156170000000, 0.653468560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.419533630000000, 0.484321760000000, 0.282914300000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.951135460000000, 0.971843830000000, 0.346531440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.048864540000000, 0.471843830000000, 0.153468560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.419533630000000, 0.015678240000000, 0.782914300000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.580466370000000, 0.515678240000000, 0.717085700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.580466370000000, 0.984321760000000, 0.217085700000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.951135460000000, 0.528156170000000, 0.846531440000000 ] mass: 15.999400 - symbol: As # 17 coordinates: [ 0.768614480000000, 0.865191640000000, 0.225667720000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.231385520000000, 0.134808360000000, 0.774332280000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.231385520000000, 0.365191640000000, 0.274332280000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.768614480000000, 0.634808360000000, 0.725667720000000 ] mass: 74.921600 - symbol: Hg # 21 coordinates: [ 0.550031300000000, 0.839810120000000, 0.375494520000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.274997140000000, 0.655785100000000, 0.961643040000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.274997140000000, 0.844214900000000, 0.461643040000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.725002860000000, 0.344214900000000, 0.038356960000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.725002860000000, 0.155785100000000, 0.538356960000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.449968700000000, 0.339810120000000, 0.124505480000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.449968700000000, 0.160189880000000, 0.624505480000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.550031300000000, 0.660189880000000, 0.875494520000000 ] mass: 200.590000 - symbol: Hg # 29 coordinates: [ 0.036955170000000, 0.650213650000000, 0.581185510000000 ] mass: 200.590000 - symbol: Hg # 30 coordinates: [ 0.963044830000000, 0.150213650000000, 0.918814490000000 ] mass: 200.590000 - symbol: Hg # 31 coordinates: [ 0.963044830000000, 0.349786350000000, 0.418814490000000 ] mass: 200.590000 - symbol: Hg # 32 coordinates: [ 0.036955170000000, 0.849786350000000, 0.081185510000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.112602524518217, 0.000000000000000, 0.071299063998253 ] # a* - [ 0.000000000000000, 0.194276003371932, 0.000000000000000 ] # b* - [ 0.000050573739383, 0.000000000000000, 0.082779031418889 ] # c*unit_cell: lattice: - [ 8.884232409999999, 0.000000000000000, -0.005427810000000 ] # a - [ 0.000000000000000, 5.147316100000000, 0.000000000000000 ] # b - [ -7.652148670000000, 0.000000000000000, 12.085029029999999 ] # c points: - symbol: O # 1 coordinates: [ 0.235637580000000, 0.464053860000000, 0.770746580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.764362420000000, 0.964053860000000, 0.729253420000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.764362420000000, 0.535946140000000, 0.229253420000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.235637580000000, 0.035946140000000, 0.270746580000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.221887380000000, 0.041052850000000, 0.885427850000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.778112620000000, 0.541052850000000, 0.614572150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.778112620000000, 0.958947150000000, 0.114572150000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.221887380000000, 0.458947150000000, 0.385427850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.048864540000000, 0.028156170000000, 0.653468560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.419533630000000, 0.484321760000000, 0.282914300000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.951135460000000, 0.971843830000000, 0.346531440000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.048864540000000, 0.471843830000000, 0.153468560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.419533630000000, 0.015678240000000, 0.782914300000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.580466370000000, 0.515678240000000, 0.717085700000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.580466370000000, 0.984321760000000, 0.217085700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.951135460000000, 0.528156170000000, 0.846531440000000 ] mass: 15.999400 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.768614480000000, 0.865191640000000, 0.225667720000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.231385520000000, 0.134808360000000, 0.774332280000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.231385520000000, 0.365191640000000, 0.274332280000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.768614480000000, 0.634808360000000, 0.725667720000000 ] mass: 74.921600 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.550031300000000, 0.839810120000000, 0.375494520000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.274997140000000, 0.655785100000000, 0.961643040000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.274997140000000, 0.844214900000000, 0.461643040000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.725002860000000, 0.344214900000000, 0.038356960000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.725002860000000, 0.155785100000000, 0.538356960000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.449968700000000, 0.339810120000000, 0.124505480000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.449968700000000, 0.160189880000000, 0.624505480000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.550031300000000, 0.660189880000000, 0.875494520000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.036955170000000, 0.650213650000000, 0.581185510000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.963044830000000, 0.150213650000000, 0.918814490000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.963044830000000, 0.349786350000000, 0.418814490000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.036955170000000, 0.849786350000000, 0.081185510000000 ] mass: 200.590000 reduced_to: 32supercell: lattice: - [ 17.768464819999998, 0.000000000000000, -0.010855620000000 ] # a - [ 0.000000000000000, 10.294632200000001, 0.000000000000000 ] # b - [ -7.652148670000000, 0.000000000000000, 12.085029029999999 ] # c points: - symbol: O # 1 coordinates: [ 0.117818790000000, 0.232026930000000, 0.770746580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.617818790000000, 0.232026930000000, 0.770746580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.117818790000000, 0.732026930000000, 0.770746580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.617818790000000, 0.732026930000000, 0.770746580000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.382181210000000, 0.482026930000000, 0.729253420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.882181210000000, 0.482026930000000, 0.729253420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.382181210000000, 0.982026930000000, 0.729253420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.882181210000000, 0.982026930000000, 0.729253420000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.382181210000000, 0.267973070000000, 0.229253420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.882181210000000, 0.267973070000000, 0.229253420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.382181210000000, 0.767973070000000, 0.229253420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.882181210000000, 0.767973070000000, 0.229253420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.117818790000000, 0.017973070000000, 0.270746580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.617818790000000, 0.017973070000000, 0.270746580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.117818790000000, 0.517973070000000, 0.270746580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.617818790000000, 0.517973070000000, 0.270746580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.110943690000000, 0.020526425000000, 0.885427850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.610943690000000, 0.020526425000000, 0.885427850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.110943690000000, 0.520526425000000, 0.885427850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.610943690000000, 0.520526425000000, 0.885427850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.389056310000000, 0.270526425000000, 0.614572150000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.889056310000000, 0.270526425000000, 0.614572150000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.389056310000000, 0.770526425000000, 0.614572150000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.889056310000000, 0.770526425000000, 0.614572150000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.389056310000000, 0.479473575000000, 0.114572150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.889056310000000, 0.479473575000000, 0.114572150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.389056310000000, 0.979473575000000, 0.114572150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.889056310000000, 0.979473575000000, 0.114572150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.110943690000000, 0.229473575000000, 0.385427850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.610943690000000, 0.229473575000000, 0.385427850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.110943690000000, 0.729473575000000, 0.385427850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.610943690000000, 0.729473575000000, 0.385427850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.024432270000000, 0.014078085000000, 0.653468560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.524432270000000, 0.014078085000000, 0.653468560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.024432270000000, 0.514078085000000, 0.653468560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.524432270000000, 0.514078085000000, 0.653468560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.209766815000000, 0.242160880000000, 0.282914300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.709766815000000, 0.242160880000000, 0.282914300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.209766815000000, 0.742160880000000, 0.282914300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.709766815000000, 0.742160880000000, 0.282914300000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.475567730000000, 0.485921915000000, 0.346531440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.975567730000000, 0.485921915000000, 0.346531440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.475567730000000, 0.985921915000000, 0.346531440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.975567730000000, 0.985921915000000, 0.346531440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.024432270000000, 0.235921915000000, 0.153468560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.524432270000000, 0.235921915000000, 0.153468560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.024432270000000, 0.735921915000000, 0.153468560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.524432270000000, 0.735921915000000, 0.153468560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.209766815000000, 0.007839120000000, 0.782914300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.709766815000000, 0.007839120000000, 0.782914300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.209766815000000, 0.507839120000000, 0.782914300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.709766815000000, 0.507839120000000, 0.782914300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.290233185000000, 0.257839120000000, 0.717085700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.790233185000000, 0.257839120000000, 0.717085700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.290233185000000, 0.757839120000000, 0.717085700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.790233185000000, 0.757839120000000, 0.717085700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.290233185000000, 0.492160880000000, 0.217085700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.790233185000000, 0.492160880000000, 0.217085700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.290233185000000, 0.992160880000000, 0.217085700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.790233185000000, 0.992160880000000, 0.217085700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.475567730000000, 0.264078085000000, 0.846531440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.975567730000000, 0.264078085000000, 0.846531440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.475567730000000, 0.764078085000000, 0.846531440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.975567730000000, 0.764078085000000, 0.846531440000000 ] mass: 15.999400 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.384307240000000, 0.432595820000000, 0.225667720000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.884307240000000, 0.432595820000000, 0.225667720000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.384307240000000, 0.932595820000000, 0.225667720000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.884307240000000, 0.932595820000000, 0.225667720000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.115692760000000, 0.067404180000000, 0.774332280000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.615692760000000, 0.067404180000000, 0.774332280000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.115692760000000, 0.567404180000000, 0.774332280000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.615692760000000, 0.567404180000000, 0.774332280000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.115692760000000, 0.182595820000000, 0.274332280000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.615692760000000, 0.182595820000000, 0.274332280000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.115692760000000, 0.682595820000000, 0.274332280000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.615692760000000, 0.682595820000000, 0.274332280000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.384307240000000, 0.317404180000000, 0.725667720000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.884307240000000, 0.317404180000000, 0.725667720000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.384307240000000, 0.817404180000000, 0.725667720000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.884307240000000, 0.817404180000000, 0.725667720000000 ] mass: 74.921600 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.275015650000000, 0.419905060000000, 0.375494520000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.775015650000000, 0.419905060000000, 0.375494520000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.275015650000000, 0.919905060000000, 0.375494520000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.775015650000000, 0.919905060000000, 0.375494520000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.137498570000000, 0.327892550000000, 0.961643040000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 86 coordinates: [ 0.637498570000000, 0.327892550000000, 0.961643040000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 87 coordinates: [ 0.137498570000000, 0.827892550000000, 0.961643040000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 88 coordinates: [ 0.637498570000000, 0.827892550000000, 0.961643040000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 89 coordinates: [ 0.137498570000000, 0.422107450000000, 0.461643040000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.637498570000000, 0.422107450000000, 0.461643040000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.137498570000000, 0.922107450000000, 0.461643040000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.637498570000000, 0.922107450000000, 0.461643040000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.362501430000000, 0.172107450000000, 0.038356960000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 94 coordinates: [ 0.862501430000000, 0.172107450000000, 0.038356960000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 95 coordinates: [ 0.362501430000000, 0.672107450000000, 0.038356960000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 96 coordinates: [ 0.862501430000000, 0.672107450000000, 0.038356960000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 97 coordinates: [ 0.362501430000000, 0.077892550000000, 0.538356960000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.862501430000000, 0.077892550000000, 0.538356960000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.362501430000000, 0.577892550000000, 0.538356960000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.862501430000000, 0.577892550000000, 0.538356960000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.224984350000000, 0.169905060000000, 0.124505480000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 102 coordinates: [ 0.724984350000000, 0.169905060000000, 0.124505480000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 103 coordinates: [ 0.224984350000000, 0.669905060000000, 0.124505480000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 104 coordinates: [ 0.724984350000000, 0.669905060000000, 0.124505480000000 ] mass: 200.590000 reduced_to: 101 - symbol: Hg # 105 coordinates: [ 0.224984350000000, 0.080094940000000, 0.624505480000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 106 coordinates: [ 0.724984350000000, 0.080094940000000, 0.624505480000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 107 coordinates: [ 0.224984350000000, 0.580094940000000, 0.624505480000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 108 coordinates: [ 0.724984350000000, 0.580094940000000, 0.624505480000000 ] mass: 200.590000 reduced_to: 105 - symbol: Hg # 109 coordinates: [ 0.275015650000000, 0.330094940000000, 0.875494520000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 110 coordinates: [ 0.775015650000000, 0.330094940000000, 0.875494520000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 111 coordinates: [ 0.275015650000000, 0.830094940000000, 0.875494520000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 112 coordinates: [ 0.775015650000000, 0.830094940000000, 0.875494520000000 ] mass: 200.590000 reduced_to: 109 - symbol: Hg # 113 coordinates: [ 0.018477585000000, 0.325106825000000, 0.581185510000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 114 coordinates: [ 0.518477585000000, 0.325106825000000, 0.581185510000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 115 coordinates: [ 0.018477585000000, 0.825106825000000, 0.581185510000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 116 coordinates: [ 0.518477585000000, 0.825106825000000, 0.581185510000000 ] mass: 200.590000 reduced_to: 113 - symbol: Hg # 117 coordinates: [ 0.481522415000000, 0.075106825000000, 0.918814490000000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 118 coordinates: [ 0.981522415000000, 0.075106825000000, 0.918814490000000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 119 coordinates: [ 0.481522415000000, 0.575106825000000, 0.918814490000000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 120 coordinates: [ 0.981522415000000, 0.575106825000000, 0.918814490000000 ] mass: 200.590000 reduced_to: 117 - symbol: Hg # 121 coordinates: [ 0.481522415000000, 0.174893175000000, 0.418814490000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 122 coordinates: [ 0.981522415000000, 0.174893175000000, 0.418814490000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 123 coordinates: [ 0.481522415000000, 0.674893175000000, 0.418814490000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 124 coordinates: [ 0.981522415000000, 0.674893175000000, 0.418814490000000 ] mass: 200.590000 reduced_to: 121 - symbol: Hg # 125 coordinates: [ 0.018477585000000, 0.424893175000000, 0.081185510000000 ] mass: 200.590000 reduced_to: 125 - symbol: Hg # 126 coordinates: [ 0.518477585000000, 0.424893175000000, 0.081185510000000 ] mass: 200.590000 reduced_to: 125 - symbol: Hg # 127 coordinates: [ 0.018477585000000, 0.924893175000000, 0.081185510000000 ] mass: 200.590000 reduced_to: 125 - symbol: Hg # 128 coordinates: [ 0.518477585000000, 0.924893175000000, 0.081185510000000 ] mass: 200.590000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ -0.0382229700000000, -0.0120671500000000, -0.0071876500000000 ] - [ 0.0002396500000000, -0.0019112000000000, 0.0004283100000000 ] - [ -0.0014688500000000, -0.0017726000000000, 0.0000641200000000 ] - [ 0.0001829800000000, -0.0019122100000000, 0.0004076600000000 ] - [ 0.0002670500000000, -0.0015517700000000, -0.0007158900000000 ] - [ 0.0003746600000000, -0.0027262100000000, -0.0000263500000000 ] - [ 0.0002663700000000, -0.0020498200000000, -0.0005625600000000 ] - [ 0.0003767700000000, -0.0015922000000000, -0.0000900500000000 ] - [ -0.0010354700000000, 0.0020388600000000, 0.0001960600000000 ] - [ 0.0003104800000000, 0.0020537700000000, -0.0001877100000000 ] - [ -0.0007416800000000, 0.0016328700000000, -0.0000222900000000 ] - [ 0.0002266400000000, 0.0018786200000000, -0.0000845300000000 ] - [ -0.0000272700000000, 0.0020410800000000, -0.0000912400000000 ] - [ 0.0001943500000000, 0.0017546100000000, 0.0009451000000000 ] - [ -0.0000493700000000, 0.0019106600000000, -0.0000228500000000 ] - [ 0.0001149200000000, 0.0020534000000000, 0.0009440100000000 ] - [ -0.0028550900000000, 0.0102608000000000, -0.0036637900000000 ] - [ -0.0014576600000000, -0.0008943600000000, 0.0020703200000000 ] - [ -0.0028919000000000, -0.0023784600000000, 0.0029137600000000 ] - [ -0.0014391700000000, -0.0008754400000000, 0.0020487600000000 ] - [ 0.0025798100000000, -0.0010321300000000, -0.0028546200000000 ] - [ 0.0036471400000000, -0.0011652400000000, -0.0005553600000000 ] - [ 0.0022060500000000, -0.0010837600000000, -0.0026583300000000 ] - [ 0.0019697700000000, -0.0005783700000000, -0.0019888400000000 ] - [ 0.0010961500000000, 0.0010097800000000, -0.0008221000000000 ] - [ 0.0020016500000000, 0.0008747300000000, -0.0022115300000000 ] - [ 0.0009454300000000, -0.0004097300000000, -0.0007218300000000 ] - [ 0.0020143800000000, 0.0009045000000000, -0.0023422200000000 ] - [ -0.0018397000000000, 0.0008519000000000, 0.0019303400000000 ] - [ -0.0019184700000000, 0.0010209100000000, 0.0027728500000000 ] - [ -0.0018323600000000, 0.0005195700000000, 0.0017677400000000 ] - [ -0.0019043500000000, 0.0010853400000000, 0.0026354700000000 ] - [ -0.0028972300000000, 0.0093863300000000, 0.0034570300000000 ] - [ 0.0008363200000000, -0.0001231900000000, -0.0013085900000000 ] - [ -0.0002425600000000, -0.0012984800000000, -0.0019469700000000 ] - [ 0.0008093600000000, -0.0000697800000000, -0.0013224300000000 ] - [ -0.0004685200000000, -0.0003562400000000, -0.0022979700000000 ] - [ -0.0000155100000000, -0.0000788300000000, -0.0014517600000000 ] - [ -0.0006008100000000, -0.0004345000000000, -0.0022530100000000 ] - [ -0.0002085300000000, -0.0000133600000000, -0.0015680200000000 ] - [ -0.0007904400000000, 0.0002044600000000, 0.0017319600000000 ] - [ -0.0007410800000000, 0.0004371600000000, 0.0018654100000000 ] - [ -0.0007566800000000, 0.0001445400000000, 0.0017069200000000 ] - [ -0.0007795100000000, 0.0001794600000000, 0.0012845400000000 ] - [ 0.0007063600000000, 0.0002772400000000, -0.0016330800000000 ] - [ 0.0016464700000000, -0.0000265600000000, 0.0000260100000000 ] - [ 0.0006957100000000, 0.0003609800000000, -0.0017335800000000 ] - [ 0.0009751200000000, -0.0000429600000000, -0.0006604500000000 ] - [ 0.0017778900000000, -0.0153651600000000, 0.0009394600000000 ] - [ -0.0002248800000000, 0.0001852900000000, -0.0019032800000000 ] - [ -0.0027573400000000, 0.0034601700000000, -0.0029308400000000 ] - [ -0.0002363800000000, 0.0001231000000000, -0.0018705400000000 ] - [ 0.0023824900000000, 0.0005852000000000, 0.0017104400000000 ] - [ 0.0018058800000000, 0.0005381400000000, 0.0022301200000000 ] - [ 0.0011138200000000, -0.0001761200000000, 0.0015063800000000 ] - [ 0.0010065100000000, 0.0004179000000000, 0.0019808100000000 ] - [ -0.0004080500000000, 0.0002475500000000, 0.0013256700000000 ] - [ 0.0008739000000000, -0.0003863900000000, 0.0020706700000000 ] - [ -0.0002000900000000, 0.0003409500000000, 0.0015249900000000 ] - [ 0.0007643400000000, -0.0004323500000000, 0.0020572300000000 ] - [ -0.0000185100000000, -0.0001236700000000, 0.0015002600000000 ] - [ 0.0034195400000000, -0.0007698200000000, 0.0003601300000000 ] - [ -0.0004756400000000, 0.0000092200000000, 0.0011860300000000 ] - [ -0.0004591000000000, 0.0000370700000000, 0.0014608600000000 ] - [ 0.0004125000000000, -0.0023548600000000, -0.0011097700000000 ] - [ -0.0020317600000000, -0.0023366800000000, -0.0003386700000000 ] - [ 0.0004370400000000, -0.0020833700000000, -0.0014154600000000 ] - [ -0.0017709600000000, -0.0020818800000000, 0.0000755600000000 ] - [ 0.0302255500000000, 0.0064664100000000, 0.0003889200000000 ] - [ 0.0008623000000000, 0.0021808500000000, 0.0001232100000000 ] - [ 0.0060187000000000, 0.0021977000000000, -0.0001703300000000 ] - [ 0.0008610800000000, 0.0021655500000000, 0.0001403700000000 ] - [ 0.0012987900000000, -0.0024709600000000, 0.0004364900000000 ] - [ 0.0009273500000000, -0.0017708300000000, -0.0013877300000000 ] - [ 0.0013527600000000, -0.0022782500000000, 0.0006012800000000 ] - [ 0.0009943500000000, -0.0022890500000000, -0.0008483500000000 ] - [ -0.0031700300000000, 0.0014884000000000, 0.0004472800000000 ] - [ -0.0047872600000000, 0.0042061000000000, -0.0015001600000000 ] - [ -0.0020160400000000, 0.0023210100000000, 0.0003965500000000 ] - [ -0.0019265000000000, 0.0018490600000000, -0.0003123000000000 ] - [ 0.0004564500000000, 0.0002655200000000, 0.0009855700000000 ] - [ 0.0001995900000000, 0.0000474700000000, 0.0003006700000000 ] - [ 0.0004804500000000, 0.0002782100000000, 0.0010062700000000 ] - [ 0.0001480000000000, 0.0000585600000000, 0.0002181600000000 ] - [ 0.0009411700000000, 0.0011540200000000, 0.0031137000000000 ] - [ -0.0001619500000000, -0.0014620900000000, 0.0011169300000000 ] - [ -0.0000674400000000, -0.0041697000000000, 0.0015648600000000 ] - [ -0.0000614600000000, -0.0014510900000000, 0.0011692700000000 ] - [ 0.0005082900000000, 0.0015567200000000, 0.0015372500000000 ] - [ 0.0001293800000000, 0.0013843900000000, 0.0009236300000000 ] - [ 0.0004932900000000, 0.0018479900000000, 0.0018032100000000 ] - [ 0.0001176000000000, 0.0014024900000000, 0.0009078300000000 ] - [ 0.0009841600000000, 0.0027692300000000, -0.0019602700000000 ] - [ -0.0003193600000000, 0.0014685400000000, -0.0012073200000000 ] - [ -0.0000558000000000, 0.0013120400000000, -0.0021846400000000 ] - [ -0.0003221500000000, 0.0015213500000000, -0.0012756000000000 ] - [ -0.0004153400000000, -0.0012898200000000, -0.0009699400000000 ] - [ -0.0007521200000000, -0.0022733100000000, -0.0025124900000000 ] - [ -0.0003125000000000, -0.0013920200000000, -0.0009427900000000 ] - [ -0.0003022500000000, -0.0015377300000000, -0.0015407500000000 ] - [ 0.0002835700000000, -0.0004362200000000, -0.0001272800000000 ] - [ -0.0005480500000000, 0.0002422400000000, -0.0008668500000000 ] - [ 0.0001711000000000, 0.0002254200000000, 0.0003060800000000 ] - [ -0.0005338900000000, 0.0002115800000000, -0.0009305900000000 ] - [ -0.0017285000000000, 0.0004239400000000, 0.0010878000000000 ] - [ -0.0007262900000000, -0.0004876900000000, -0.0009371600000000 ] - [ -0.0003994800000000, -0.0001824200000000, 0.0000809500000000 ] - [ -0.0006587400000000, -0.0001406500000000, -0.0008969100000000 ] - [ 0.0070641400000000, -0.0016953800000000, 0.0043731400000000 ] - [ 0.0000102300000000, -0.0000102100000000, 0.0007065800000000 ] - [ 0.0000789300000000, 0.0027637600000000, -0.0006295300000000 ] - [ 0.0001688700000000, -0.0001220800000000, 0.0006328900000000 ] - [ 0.0008232800000000, 0.0004259600000000, -0.0003946800000000 ] - [ -0.0011799200000000, -0.0011005200000000, -0.0004362600000000 ] - [ -0.0004676200000000, -0.0033559500000000, -0.0003688800000000 ] - [ -0.0011310400000000, -0.0010439200000000, -0.0004216900000000 ] - [ 0.0006494700000000, -0.0009175300000000, 0.0005036700000000 ] - [ -0.0001313100000000, -0.0022465300000000, 0.0013156300000000 ] - [ 0.0008451900000000, -0.0012155000000000, 0.0007482200000000 ] - [ 0.0008995200000000, -0.0009341400000000, 0.0005464200000000 ] - [ 0.0010018500000000, 0.0010853800000000, 0.0003493100000000 ] - [ 0.0008060600000000, 0.0006912900000000, 0.0002464900000000 ] - [ 0.0010170100000000, 0.0010390100000000, 0.0003620800000000 ] - [ 0.0012974400000000, 0.0010625800000000, -0.0002058500000000 ] - [ -0.0012469300000000, 0.0010820800000000, -0.0000707700000000 ] - [ -0.0013631700000000, 0.0007444900000000, -0.0011180500000000 ] - [ -0.0011624800000000, 0.0009634300000000, -0.0000060600000000 ] - [ -0.0010778700000000, 0.0010995100000000, -0.0007883600000000 ]- atom: 1 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ 0.0376756900000000, 0.0069628900000000, 0.0075502300000000 ] - [ -0.0003154700000000, -0.0019824000000000, 0.0003047700000000 ] - [ 0.0013891400000000, -0.0021128100000000, 0.0006660800000000 ] - [ -0.0002592100000000, -0.0019866900000000, 0.0003256300000000 ] - [ -0.0001950200000000, -0.0023419300000000, -0.0000139600000000 ] - [ -0.0003043400000000, -0.0011657800000000, -0.0007033100000000 ] - [ -0.0001959300000000, -0.0018472900000000, -0.0001664500000000 ] - [ -0.0003022600000000, -0.0023087700000000, -0.0006388000000000 ] - [ 0.0011088600000000, 0.0018564000000000, -0.0009251400000000 ] - [ -0.0002325700000000, 0.0018455600000000, -0.0005424500000000 ] - [ 0.0008150600000000, 0.0022587100000000, -0.0007100600000000 ] - [ -0.0001493600000000, 0.0020157300000000, -0.0006454100000000 ] - [ -0.0000439300000000, 0.0018521500000000, 0.0008189900000000 ] - [ -0.0002630400000000, 0.0021401700000000, -0.0002137900000000 ] - [ -0.0000215700000000, 0.0019857600000000, 0.0007510900000000 ] - [ -0.0001843000000000, 0.0018454500000000, -0.0002137600000000 ] - [ -0.0007963500000000, -0.0120641800000000, 0.0081419000000000 ] - [ -0.0022435700000000, -0.0009161700000000, 0.0024093300000000 ] - [ -0.0008098900000000, 0.0005850700000000, 0.0015628000000000 ] - [ -0.0022587300000000, -0.0009326400000000, 0.0024256300000000 ] - [ 0.0011275000000000, -0.0007775600000000, -0.0016265700000000 ] - [ 0.0000295100000000, -0.0006423200000000, -0.0039419100000000 ] - [ 0.0014942500000000, -0.0007254900000000, -0.0018187400000000 ] - [ 0.0017347000000000, -0.0012268500000000, -0.0024873100000000 ] - [ 0.0026033500000000, 0.0008008500000000, -0.0036537800000000 ] - [ 0.0016977900000000, 0.0009331900000000, -0.0022621200000000 ] - [ 0.0027496400000000, 0.0022071700000000, -0.0037470800000000 ] - [ 0.0016868000000000, 0.0009034300000000, -0.0021342900000000 ] - [ -0.0018639100000000, 0.0009579500000000, 0.0025501400000000 ] - [ -0.0017816600000000, 0.0007884500000000, 0.0017054300000000 ] - [ -0.0018700000000000, 0.0012889000000000, 0.0027094000000000 ] - [ -0.0017948700000000, 0.0007233300000000, 0.0018403400000000 ] - [ 0.0042884500000000, -0.0096173700000000, -0.0061239700000000 ] - [ 0.0005045000000000, -0.0001557000000000, -0.0013837800000000 ] - [ 0.0015781500000000, 0.0010401400000000, -0.0007448400000000 ] - [ 0.0005349900000000, -0.0002058600000000, -0.0013621900000000 ] - [ -0.0007738700000000, -0.0001648500000000, -0.0014938300000000 ] - [ -0.0012265600000000, -0.0004427500000000, -0.0023380200000000 ] - [ -0.0006419700000000, -0.0000882900000000, -0.0015409300000000 ] - [ -0.0010350400000000, -0.0005076300000000, -0.0022225800000000 ] - [ -0.0005515800000000, 0.0000744900000000, 0.0009592200000000 ] - [ -0.0006029000000000, -0.0001596900000000, 0.0008269200000000 ] - [ -0.0005855500000000, 0.0001326700000000, 0.0009835500000000 ] - [ -0.0005626800000000, 0.0000967300000000, 0.0014045000000000 ] - [ 0.0006344500000000, 0.0000006500000000, -0.0010583600000000 ] - [ -0.0002989300000000, 0.0003036800000000, -0.0027093100000000 ] - [ 0.0006463800000000, -0.0000831700000000, -0.0009557900000000 ] - [ 0.0003688600000000, 0.0003187400000000, -0.0020249200000000 ] - [ -0.0030110600000000, 0.0157629500000000, -0.0047146000000000 ] - [ -0.0010159800000000, 0.0003349400000000, -0.0018880600000000 ] - [ 0.0015100100000000, -0.0029093600000000, -0.0008687700000000 ] - [ -0.0010096900000000, 0.0003997800000000, -0.0019213000000000 ] - [ -0.0011073400000000, -0.0000588900000000, 0.0020786600000000 ] - [ -0.0005675100000000, -0.0000179300000000, 0.0015596000000000 ] - [ 0.0001307000000000, 0.0006988400000000, 0.0022855700000000 ] - [ 0.0002419500000000, 0.0001050500000000, 0.0018114200000000 ] - [ 0.0016454000000000, -0.0007661600000000, 0.0024639000000000 ] - [ 0.0003758700000000, -0.0001371600000000, 0.0017220600000000 ] - [ 0.0014431300000000, -0.0008645100000000, 0.0022674900000000 ] - [ 0.0004810100000000, -0.0000909800000000, 0.0017356500000000 ] - [ -0.0013191400000000, -0.0001535400000000, 0.0011909000000000 ] - [ -0.0048246100000000, 0.0005006900000000, 0.0023480000000000 ] - [ -0.0008674200000000, -0.0002850700000000, 0.0015001400000000 ] - [ -0.0008799200000000, -0.0003113200000000, 0.0012280000000000 ] - [ -0.0033299000000000, -0.0021088600000000, 0.0011078300000000 ] - [ -0.0008945400000000, -0.0021231400000000, 0.0003338700000000 ] - [ -0.0033519800000000, -0.0023717100000000, 0.0014090700000000 ] - [ -0.0011417600000000, -0.0023641500000000, -0.0000713800000000 ] - [ -0.0271858300000000, -0.0008545900000000, -0.0003840900000000 ] - [ 0.0020578800000000, 0.0022755300000000, -0.0001231600000000 ] - [ -0.0030904800000000, 0.0022356800000000, 0.0001691100000000 ] - [ 0.0020578100000000, 0.0022885000000000, -0.0001415400000000 ] - [ 0.0016225300000000, -0.0019881000000000, -0.0004392200000000 ] - [ 0.0019902200000000, -0.0026846700000000, 0.0013824600000000 ] - [ 0.0015575100000000, -0.0021734800000000, -0.0006073300000000 ] - [ 0.0019256100000000, -0.0021713700000000, 0.0008457400000000 ] - [ 0.0002366900000000, 0.0029643600000000, -0.0004494500000000 ] - [ 0.0018789700000000, 0.0002391200000000, 0.0015084700000000 ] - [ -0.0009058000000000, 0.0021399000000000, -0.0003943900000000 ] - [ -0.0010040600000000, 0.0026124200000000, 0.0003130900000000 ] - [ 0.0002741500000000, 0.0000563200000000, 0.0003722600000000 ] - [ 0.0005296600000000, 0.0002737400000000, 0.0010553200000000 ] - [ 0.0002507900000000, 0.0000453000000000, 0.0003515000000000 ] - [ 0.0005816700000000, 0.0002623800000000, 0.0011369600000000 ] - [ -0.0005265400000000, -0.0041084400000000, -0.0006504500000000 ] - [ 0.0005720100000000, -0.0014925600000000, 0.0013410100000000 ] - [ 0.0004790100000000, 0.0011926900000000, 0.0009008500000000 ] - [ 0.0004721800000000, -0.0015030100000000, 0.0012893200000000 ] - [ -0.0000947800000000, 0.0013973900000000, 0.0009231200000000 ] - [ 0.0002820700000000, 0.0015691200000000, 0.0015349100000000 ] - [ -0.0000801600000000, 0.0011071200000000, 0.0006572900000000 ] - [ 0.0002934400000000, 0.0015517700000000, 0.0015506000000000 ] - [ -0.0013839000000000, 0.0001858100000000, -0.0004739900000000 ] - [ -0.0000930800000000, 0.0014864700000000, -0.0012522500000000 ] - [ -0.0003545700000000, 0.0016385200000000, -0.0002705000000000 ] - [ -0.0000896900000000, 0.0014330900000000, -0.0011839800000000 ] - [ 0.0000031800000000, -0.0016626200000000, -0.0014872400000000 ] - [ 0.0003322000000000, -0.0006673100000000, 0.0000557300000000 ] - [ -0.0000994300000000, -0.0015628000000000, -0.0015149600000000 ] - [ -0.0001083700000000, -0.0014200300000000, -0.0009164700000000 ] - [ -0.0010104100000000, 0.0007591100000000, -0.0012239000000000 ] - [ -0.0001833300000000, 0.0000807200000000, -0.0004915100000000 ] - [ -0.0008977200000000, 0.0000942900000000, -0.0016535300000000 ] - [ -0.0001972400000000, 0.0001108200000000, -0.0004280700000000 ] - [ 0.0009928400000000, -0.0007295700000000, -0.0024417300000000 ] - [ -0.0000039700000000, 0.0001680900000000, -0.0004196000000000 ] - [ -0.0003314400000000, -0.0001417600000000, -0.0014352600000000 ] - [ -0.0000716600000000, -0.0001829000000000, -0.0004599400000000 ] - [ -0.0060794100000000, 0.0015036500000000, -0.0028117300000000 ] - [ 0.0007207500000000, -0.0003130800000000, 0.0006492600000000 ] - [ 0.0006539100000000, -0.0030957400000000, 0.0019897700000000 ] - [ 0.0005604500000000, -0.0001999900000000, 0.0007240300000000 ] - [ -0.0028362200000000, -0.0025389100000000, -0.0003700600000000 ] - [ -0.0008599500000000, -0.0009967600000000, -0.0004148200000000 ] - [ -0.0015617400000000, 0.0012310900000000, -0.0004885400000000 ] - [ -0.0009080900000000, -0.0010524700000000, -0.0004295500000000 ] - [ 0.0013878100000000, -0.0011775200000000, 0.0003475400000000 ] - [ 0.0021703700000000, 0.0001650400000000, -0.0004717000000000 ] - [ 0.0011936900000000, -0.0008822300000000, 0.0001035400000000 ] - [ 0.0011403600000000, -0.0011657100000000, 0.0003035200000000 ] - [ 0.0010371300000000, 0.0010114700000000, 0.0005010800000000 ] - [ 0.0012358800000000, 0.0014023800000000, 0.0006005000000000 ] - [ 0.0010220600000000, 0.0010568700000000, 0.0004887900000000 ] - [ 0.0007437300000000, 0.0010326700000000, 0.0010479600000000 ] - [ -0.0007914900000000, 0.0010137800000000, -0.0007803800000000 ] - [ -0.0006802000000000, 0.0013491600000000, 0.0002626600000000 ] - [ -0.0008759100000000, 0.0011323300000000, -0.0008438000000000 ] - [ -0.0009613100000000, 0.0009973600000000, -0.0000638000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0092183400000000, -0.2675051500000000, 0.0083674500000000 ] - [ -0.0000030100000000, -0.0020183100000000, 0.0003430900000000 ] - [ 0.0001311600000000, 0.0030867000000000, 0.0004543400000000 ] - [ -0.0000000800000000, -0.0018780500000000, 0.0003384600000000 ] - [ 0.0001358300000000, -0.0019032100000000, -0.0005324500000000 ] - [ -0.0003235100000000, -0.0018953400000000, -0.0003264300000000 ] - [ -0.0003577700000000, -0.0019008300000000, -0.0004335100000000 ] - [ 0.0008140600000000, -0.0018899400000000, -0.0002205600000000 ] - [ 0.0001295200000000, 0.0029548300000000, 0.0002720000000000 ] - [ 0.0001418600000000, 0.0029384000000000, -0.0014858800000000 ] - [ -0.0002755100000000, 0.0009729300000000, -0.0007491900000000 ] - [ -0.0000319300000000, 0.0014558800000000, -0.0000470700000000 ] - [ -0.0001293200000000, 0.0014130800000000, 0.0003382400000000 ] - [ 0.0001557300000000, 0.0016066200000000, 0.0006425300000000 ] - [ -0.0000006200000000, 0.0024077900000000, 0.0003171800000000 ] - [ -0.0001393700000000, 0.0022247700000000, 0.0003817500000000 ] - [ 0.0068550700000000, 0.0161459600000000, -0.0119262600000000 ] - [ -0.0017317400000000, -0.0009281600000000, 0.0021189600000000 ] - [ -0.0025552000000000, 0.0038828000000000, 0.0033445900000000 ] - [ -0.0018118800000000, -0.0008468600000000, 0.0021842300000000 ] - [ 0.0021089600000000, -0.0010370700000000, -0.0025492800000000 ] - [ 0.0007313400000000, -0.0019410400000000, -0.0028500400000000 ] - [ 0.0015513500000000, -0.0008014100000000, -0.0020661700000000 ] - [ 0.0024919700000000, 0.0003162000000000, -0.0017981800000000 ] - [ 0.0019269500000000, 0.0022189900000000, -0.0028866000000000 ] - [ 0.0019826600000000, 0.0012381000000000, -0.0023959900000000 ] - [ 0.0012902600000000, -0.0006201800000000, -0.0012698600000000 ] - [ 0.0019897000000000, 0.0007725900000000, -0.0024205600000000 ] - [ -0.0014316800000000, 0.0006752100000000, 0.0021299300000000 ] - [ -0.0019104300000000, 0.0008654000000000, 0.0024992500000000 ] - [ -0.0020136200000000, 0.0012182700000000, 0.0024533000000000 ] - [ -0.0018516700000000, 0.0009947200000000, 0.0022167600000000 ] - [ 0.0060999600000000, 0.0186966700000000, 0.0139786200000000 ] - [ 0.0006220500000000, -0.0002029400000000, -0.0014387700000000 ] - [ -0.0006644600000000, 0.0071697300000000, -0.0019843700000000 ] - [ 0.0006884400000000, -0.0000898200000000, -0.0013372500000000 ] - [ -0.0009558400000000, -0.0001446100000000, -0.0013661900000000 ] - [ -0.0004664300000000, -0.0003847700000000, -0.0016584700000000 ] - [ -0.0003769300000000, -0.0003876700000000, -0.0023493100000000 ] - [ -0.0006022800000000, -0.0000049400000000, -0.0018717300000000 ] - [ -0.0007545900000000, 0.0003392700000000, 0.0013657900000000 ] - [ -0.0004952500000000, 0.0016914100000000, 0.0020935400000000 ] - [ -0.0006219300000000, -0.0000238900000000, 0.0014838400000000 ] - [ -0.0004035600000000, -0.0012456400000000, 0.0006133100000000 ] - [ 0.0005570200000000, -0.0000515000000000, -0.0014860100000000 ] - [ 0.0013257100000000, 0.0001376300000000, -0.0005937200000000 ] - [ 0.0007978500000000, 0.0003741400000000, -0.0013533800000000 ] - [ 0.0003458500000000, 0.0000808400000000, -0.0015649600000000 ] - [ -0.0149675300000000, 0.0184645500000000, -0.0058437200000000 ] - [ -0.0005358900000000, 0.0002194200000000, -0.0019701600000000 ] - [ 0.0000535600000000, 0.0070805000000000, -0.0024796100000000 ] - [ -0.0006045800000000, 0.0002894600000000, -0.0018714000000000 ] - [ 0.0011978500000000, -0.0004937300000000, 0.0012786800000000 ] - [ 0.0000977400000000, 0.0000486900000000, 0.0018062500000000 ] - [ -0.0001764300000000, 0.0013178400000000, 0.0026239700000000 ] - [ 0.0011786700000000, 0.0005174700000000, 0.0019945400000000 ] - [ -0.0000283900000000, 0.0009890900000000, 0.0012312300000000 ] - [ 0.0005645600000000, -0.0000208200000000, 0.0019101300000000 ] - [ 0.0009447700000000, -0.0011839100000000, 0.0023734000000000 ] - [ 0.0005692300000000, -0.0004836500000000, 0.0019354500000000 ] - [ -0.0003869700000000, -0.0001709700000000, 0.0012981200000000 ] - [ -0.0021746200000000, -0.0013839900000000, 0.0017055300000000 ] - [ -0.0009074100000000, 0.0000678600000000, 0.0009396300000000 ] - [ 0.0000820800000000, 0.0008990000000000, 0.0014328700000000 ] - [ -0.0011620500000000, -0.0033587200000000, 0.0002609600000000 ] - [ -0.0020508400000000, -0.0034093000000000, -0.0003732700000000 ] - [ -0.0012193200000000, -0.0011862700000000, -0.0006565700000000 ] - [ -0.0009747200000000, -0.0016215200000000, 0.0008784400000000 ] - [ 0.0088381300000000, 0.2202997400000000, -0.0040749100000000 ] - [ 0.0013751200000000, 0.0023644800000000, 0.0001659700000000 ] - [ 0.0016630400000000, -0.0062228600000000, -0.0012517200000000 ] - [ 0.0013932900000000, 0.0021102200000000, 0.0000461900000000 ] - [ 0.0017846900000000, -0.0013706300000000, 0.0003318200000000 ] - [ 0.0013884900000000, -0.0015782500000000, -0.0006869200000000 ] - [ 0.0012674200000000, -0.0028574700000000, -0.0001956700000000 ] - [ 0.0013382500000000, -0.0026864800000000, 0.0001059400000000 ] - [ -0.0019832200000000, 0.0020097800000000, 0.0004555900000000 ] - [ -0.0002514900000000, 0.0022355500000000, 0.0001417800000000 ] - [ -0.0004389000000000, 0.0022411300000000, 0.0002277600000000 ] - [ -0.0023673100000000, 0.0017181800000000, -0.0002295100000000 ] - [ 0.0002084800000000, -0.0001931500000000, 0.0007085000000000 ] - [ 0.0006588700000000, 0.0000745000000000, 0.0008461000000000 ] - [ 0.0005140900000000, 0.0004529200000000, 0.0005847200000000 ] - [ 0.0003440000000000, -0.0000208300000000, 0.0004186100000000 ] - [ 0.0019048800000000, -0.0034223100000000, -0.0024628800000000 ] - [ 0.0001112600000000, -0.0015217100000000, 0.0012314400000000 ] - [ -0.0008044400000000, -0.0077024500000000, 0.0026524300000000 ] - [ 0.0002003200000000, -0.0014343400000000, 0.0013081100000000 ] - [ 0.0000036200000000, 0.0012575400000000, 0.0013564300000000 ] - [ 0.0002847700000000, 0.0014188500000000, 0.0011866400000000 ] - [ -0.0000520200000000, 0.0015078300000000, 0.0008600400000000 ] - [ 0.0001489400000000, 0.0014773400000000, 0.0011541300000000 ] - [ 0.0008107500000000, 0.0029415800000000, -0.0016289300000000 ] - [ -0.0003823000000000, 0.0017217500000000, -0.0010151400000000 ] - [ 0.0001482200000000, 0.0006957400000000, 0.0002376300000000 ] - [ -0.0002308400000000, 0.0012563800000000, -0.0012696500000000 ] - [ -0.0000895700000000, -0.0012648500000000, -0.0011274600000000 ] - [ -0.0021464800000000, 0.0004703200000000, -0.0028089700000000 ] - [ -0.0002239200000000, -0.0016573900000000, -0.0012821300000000 ] - [ 0.0005405400000000, -0.0026244200000000, -0.0007588200000000 ] - [ -0.0009863800000000, 0.0014268500000000, -0.0008282200000000 ] - [ -0.0003107500000000, 0.0003643100000000, -0.0005649200000000 ] - [ 0.0002283000000000, -0.0003055300000000, 0.0010051200000000 ] - [ -0.0003466300000000, 0.0000080700000000, -0.0007583700000000 ] - [ 0.0016284000000000, 0.0018804400000000, -0.0025100800000000 ] - [ -0.0005107600000000, 0.0001669200000000, -0.0006917500000000 ] - [ -0.0012864700000000, -0.0013207700000000, -0.0000287200000000 ] - [ -0.0003374600000000, -0.0004412400000000, -0.0007220300000000 ] - [ -0.0011421100000000, -0.0026724300000000, -0.0001390100000000 ] - [ 0.0004574000000000, -0.0002063200000000, 0.0005981000000000 ] - [ 0.0017296500000000, -0.0060730800000000, 0.0032101900000000 ] - [ 0.0002282300000000, -0.0001332100000000, 0.0007622600000000 ] - [ 0.0013259200000000, -0.0050039200000000, 0.0022285800000000 ] - [ -0.0010389300000000, -0.0010766500000000, -0.0004172400000000 ] - [ 0.0001595200000000, -0.0077440500000000, -0.0019224300000000 ] - [ -0.0009808000000000, -0.0010337600000000, -0.0004117900000000 ] - [ 0.0009865200000000, -0.0007866000000000, 0.0006907400000000 ] - [ -0.0007672100000000, 0.0004752600000000, 0.0007364800000000 ] - [ 0.0010721100000000, -0.0012921100000000, 0.0006010900000000 ] - [ 0.0015222700000000, -0.0019708900000000, 0.0002674500000000 ] - [ 0.0010136600000000, 0.0011567700000000, 0.0002690500000000 ] - [ -0.0003798400000000, 0.0029667200000000, 0.0004646500000000 ] - [ 0.0010480200000000, 0.0009506200000000, 0.0004893200000000 ] - [ 0.0014406300000000, 0.0003555300000000, -0.0010795500000000 ] - [ -0.0007473500000000, 0.0009353000000000, -0.0005272400000000 ] - [ -0.0012801300000000, 0.0006410700000000, -0.0007587800000000 ] - [ -0.0010461500000000, 0.0009419100000000, -0.0001263600000000 ] - [ -0.0008824000000000, 0.0013355100000000, -0.0005132000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0098224300000000, 0.2792955400000000, -0.0080472300000000 ] - [ -0.0000738000000000, -0.0018755000000000, 0.0003897000000000 ] - [ -0.0002086600000000, -0.0069794900000000, 0.0002777900000000 ] - [ -0.0000767200000000, -0.0020188600000000, 0.0003944900000000 ] - [ -0.0000657100000000, -0.0019968300000000, -0.0001953400000000 ] - [ 0.0003920500000000, -0.0020086700000000, -0.0004026500000000 ] - [ 0.0004323700000000, -0.0019953600000000, -0.0002968100000000 ] - [ -0.0007481100000000, -0.0020043800000000, -0.0005090100000000 ] - [ -0.0000531200000000, 0.0009319300000000, -0.0010101300000000 ] - [ -0.0000654200000000, 0.0009496800000000, 0.0007616700000000 ] - [ 0.0003531200000000, 0.0029265800000000, 0.0000175300000000 ] - [ 0.0001093400000000, 0.0024424800000000, -0.0006866200000000 ] - [ 0.0000594300000000, 0.0024846600000000, 0.0003911800000000 ] - [ -0.0002280700000000, 0.0022917600000000, 0.0000849200000000 ] - [ -0.0000702400000000, 0.0014865600000000, 0.0004113900000000 ] - [ 0.0000691800000000, 0.0016685200000000, 0.0003464100000000 ] - [ -0.0107630200000000, -0.0182854600000000, 0.0167008800000000 ] - [ -0.0019695600000000, -0.0008812000000000, 0.0023589200000000 ] - [ -0.0011647500000000, -0.0056357100000000, 0.0011550000000000 ] - [ -0.0018890700000000, -0.0009633000000000, 0.0022934200000000 ] - [ 0.0015890500000000, -0.0007716300000000, -0.0019250500000000 ] - [ 0.0029832100000000, 0.0001290300000000, -0.0016140800000000 ] - [ 0.0021521300000000, -0.0010087300000000, -0.0024114100000000 ] - [ 0.0012004100000000, -0.0021292700000000, -0.0026807700000000 ] - [ 0.0017732900000000, -0.0004235700000000, -0.0015898000000000 ] - [ 0.0017173000000000, 0.0005674500000000, -0.0020779400000000 ] - [ 0.0024111000000000, 0.0024364000000000, -0.0032098000000000 ] - [ 0.0017086000000000, 0.0010358900000000, -0.0020537200000000 ] - [ -0.0022740900000000, 0.0011323700000000, 0.0023489100000000 ] - [ -0.0017899900000000, 0.0009434700000000, 0.0019761900000000 ] - [ -0.0016865300000000, 0.0005895600000000, 0.0020231000000000 ] - [ -0.0018499000000000, 0.0008129300000000, 0.0022612400000000 ] - [ -0.0049126500000000, -0.0193428400000000, -0.0170165300000000 ] - [ 0.0007200100000000, -0.0000747000000000, -0.0012503300000000 ] - [ 0.0019772500000000, -0.0073717900000000, -0.0007297000000000 ] - [ 0.0006536000000000, -0.0001885400000000, -0.0013515300000000 ] - [ -0.0002863000000000, -0.0003785900000000, -0.0024285900000000 ] - [ -0.0007803200000000, -0.0001385600000000, -0.0021360900000000 ] - [ -0.0008691900000000, -0.0001332900000000, -0.0014392800000000 ] - [ -0.0006425100000000, -0.0005198900000000, -0.0019204400000000 ] - [ -0.0005868400000000, -0.0000643500000000, 0.0013222300000000 ] - [ -0.0008488000000000, -0.0014300200000000, 0.0005954100000000 ] - [ -0.0007208200000000, 0.0003012000000000, 0.0012042800000000 ] - [ -0.0009388100000000, 0.0015343100000000, 0.0020837500000000 ] - [ 0.0007848400000000, 0.0003279000000000, -0.0012013900000000 ] - [ 0.0000105600000000, 0.0001394800000000, -0.0021024900000000 ] - [ 0.0005431400000000, -0.0000988800000000, -0.0013363100000000 ] - [ 0.0009991300000000, 0.0001958700000000, -0.0011214800000000 ] - [ 0.0140528500000000, -0.0182996800000000, 0.0021020700000000 ] - [ -0.0007084200000000, 0.0003021700000000, -0.0018215900000000 ] - [ -0.0012613600000000, -0.0064692700000000, -0.0013287900000000 ] - [ -0.0006396700000000, 0.0002315400000000, -0.0019202900000000 ] - [ 0.0000430900000000, 0.0010153000000000, 0.0025144700000000 ] - [ 0.0011537500000000, 0.0004744700000000, 0.0019868400000000 ] - [ 0.0014302000000000, -0.0008019800000000, 0.0011614800000000 ] - [ 0.0000616400000000, 0.0000024900000000, 0.0017967600000000 ] - [ 0.0012765900000000, -0.0015228600000000, 0.0025643000000000 ] - [ 0.0006806900000000, -0.0005033800000000, 0.0018815200000000 ] - [ 0.0002986300000000, 0.0006679200000000, 0.0014159700000000 ] - [ 0.0006774800000000, -0.0000378500000000, 0.0018562600000000 ] - [ -0.0009574400000000, -0.0001059300000000, 0.0013888200000000 ] - [ 0.0008576300000000, 0.0010983600000000, 0.0009738900000000 ] - [ -0.0004322900000000, -0.0003471400000000, 0.0017527600000000 ] - [ -0.0014313900000000, -0.0011796700000000, 0.0012556600000000 ] - [ -0.0017585300000000, -0.0010893000000000, -0.0002582400000000 ] - [ -0.0008626200000000, -0.0010348400000000, 0.0003760600000000 ] - [ -0.0017041100000000, -0.0032770700000000, 0.0006586700000000 ] - [ -0.0019533800000000, -0.0028429300000000, -0.0008870800000000 ] - [ -0.0066044700000000, -0.2308285500000000, 0.0045494200000000 ] - [ 0.0015482900000000, 0.0020920300000000, -0.0001662500000000 ] - [ 0.0012607300000000, 0.0106571400000000, 0.0012553600000000 ] - [ 0.0015300700000000, 0.0023492600000000, -0.0000462100000000 ] - [ 0.0011267800000000, -0.0030854000000000, -0.0003412200000000 ] - [ 0.0015357700000000, -0.0028887200000000, 0.0006920400000000 ] - [ 0.0016575300000000, -0.0016004200000000, 0.0001958700000000 ] - [ 0.0015809100000000, -0.0017624200000000, -0.0001110500000000 ] - [ -0.0009339100000000, 0.0024525900000000, -0.0004570100000000 ] - [ -0.0026893000000000, 0.0022439900000000, -0.0001449900000000 ] - [ -0.0024948900000000, 0.0022180400000000, -0.0002283800000000 ] - [ -0.0005465500000000, 0.0027405500000000, 0.0002308500000000 ] - [ 0.0005226200000000, 0.0005170600000000, 0.0006487700000000 ] - [ 0.0000703700000000, 0.0002481300000000, 0.0005102300000000 ] - [ 0.0002146700000000, -0.0001333300000000, 0.0007723400000000 ] - [ 0.0003847000000000, 0.0003435600000000, 0.0009385500000000 ] - [ -0.0014987000000000, 0.0005200400000000, 0.0049486700000000 ] - [ 0.0003009900000000, -0.0014328600000000, 0.0012268500000000 ] - [ 0.0012117200000000, 0.0048017800000000, -0.0002112800000000 ] - [ 0.0002107400000000, -0.0015208300000000, 0.0011498100000000 ] - [ 0.0004161100000000, 0.0017012600000000, 0.0011031700000000 ] - [ 0.0001268400000000, 0.0015352400000000, 0.0012725200000000 ] - [ 0.0004642900000000, 0.0014446000000000, 0.0015977400000000 ] - [ 0.0002635000000000, 0.0014765000000000, 0.0013047900000000 ] - [ -0.0012196300000000, -0.0000003700000000, -0.0008287600000000 ] - [ -0.0000270600000000, 0.0012301200000000, -0.0014450200000000 ] - [ -0.0005593400000000, 0.0022627200000000, -0.0027020300000000 ] - [ -0.0001801100000000, 0.0016990600000000, -0.0011895100000000 ] - [ -0.0003226700000000, -0.0016914000000000, -0.0013313000000000 ] - [ 0.0017501500000000, -0.0034504300000000, 0.0003583600000000 ] - [ -0.0001889100000000, -0.0012963000000000, -0.0011763100000000 ] - [ -0.0009433300000000, -0.0003264800000000, -0.0016921800000000 ] - [ 0.0002551500000000, -0.0011137200000000, -0.0005290600000000 ] - [ -0.0004205100000000, -0.0000438400000000, -0.0007928000000000 ] - [ -0.0009627400000000, 0.0006276000000000, -0.0023666800000000 ] - [ -0.0003839200000000, 0.0003148600000000, -0.0005984800000000 ] - [ -0.0023599800000000, -0.0022304400000000, 0.0011649300000000 ] - [ -0.0002187200000000, -0.0004929300000000, -0.0006653800000000 ] - [ 0.0005484200000000, 0.0009990400000000, -0.0013201000000000 ] - [ -0.0003920700000000, 0.0001207900000000, -0.0006338700000000 ] - [ 0.0019050300000000, 0.0023917900000000, 0.0015351400000000 ] - [ 0.0002717400000000, -0.0001157900000000, 0.0007593900000000 ] - [ -0.0009979200000000, 0.0057979400000000, -0.0018860700000000 ] - [ 0.0005031400000000, -0.0001903200000000, 0.0005941500000000 ] - [ -0.0033536600000000, 0.0029738700000000, -0.0031750100000000 ] - [ -0.0010000200000000, -0.0010199100000000, -0.0004335900000000 ] - [ -0.0022187400000000, 0.0056978700000000, 0.0010903800000000 ] - [ -0.0010587000000000, -0.0010633400000000, -0.0004390300000000 ] - [ 0.0010514000000000, -0.0013129900000000, 0.0001586300000000 ] - [ 0.0028178000000000, -0.0025925300000000, 0.0001167900000000 ] - [ 0.0009657700000000, -0.0008018800000000, 0.0002471100000000 ] - [ 0.0005260000000000, -0.0001219300000000, 0.0005809600000000 ] - [ 0.0010255900000000, 0.0009378000000000, 0.0005831900000000 ] - [ 0.0024205500000000, -0.0008826500000000, 0.0003849300000000 ] - [ 0.0009910000000000, 0.0011461400000000, 0.0003618400000000 ] - [ 0.0005980300000000, 0.0017436800000000, 0.0019326500000000 ] - [ -0.0012920300000000, 0.0011613300000000, -0.0003231500000000 ] - [ -0.0007591800000000, 0.0014558000000000, -0.0000908700000000 ] - [ -0.0009941100000000, 0.0011546800000000, -0.0007252600000000 ] - [ -0.0011571400000000, 0.0007584600000000, -0.0003379900000000 ]- atom: 1 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ 0.0141801800000000, 0.0094478900000000, -0.0388238200000000 ] - [ -0.0001346800000000, -0.0019832800000000, 0.0005023200000000 ] - [ 0.0004739200000000, -0.0019558500000000, -0.0012347400000000 ] - [ -0.0001224500000000, -0.0019940100000000, 0.0004923700000000 ] - [ -0.0002559000000000, -0.0021004900000000, -0.0004221000000000 ] - [ 0.0000852400000000, -0.0016532500000000, -0.0013785600000000 ] - [ -0.0003858100000000, -0.0017517100000000, -0.0005030500000000 ] - [ 0.0001407700000000, -0.0021720900000000, -0.0013438700000000 ] - [ 0.0010906800000000, 0.0024440900000000, 0.0003040600000000 ] - [ 0.0000440900000000, 0.0009451500000000, 0.0017718100000000 ] - [ 0.0007479700000000, 0.0017884500000000, -0.0000886800000000 ] - [ 0.0001744400000000, 0.0022533200000000, 0.0003508000000000 ] - [ -0.0004246600000000, 0.0019198100000000, 0.0009781900000000 ] - [ 0.0003323700000000, 0.0018160200000000, 0.0005248500000000 ] - [ -0.0003546400000000, 0.0020069900000000, 0.0008708100000000 ] - [ 0.0003738000000000, 0.0018764400000000, 0.0005733800000000 ] - [ -0.0052346000000000, -0.0198589300000000, 0.0078941400000000 ] - [ -0.0019108500000000, -0.0009788900000000, 0.0023881000000000 ] - [ -0.0007494300000000, 0.0016556100000000, -0.0000230700000000 ] - [ -0.0019455700000000, -0.0010283800000000, 0.0024194700000000 ] - [ 0.0014149500000000, -0.0008147200000000, -0.0018788300000000 ] - [ 0.0028550200000000, -0.0011793500000000, -0.0038059500000000 ] - [ 0.0016151900000000, -0.0007393200000000, -0.0019550900000000 ] - [ 0.0026062800000000, -0.0011588800000000, -0.0032363300000000 ] - [ 0.0024983900000000, 0.0014058500000000, -0.0029040000000000 ] - [ 0.0011144400000000, 0.0003712400000000, -0.0012633200000000 ] - [ 0.0022963100000000, 0.0007104700000000, -0.0022698100000000 ] - [ 0.0012799000000000, 0.0006893400000000, -0.0013591800000000 ] - [ -0.0033932600000000, 0.0010482800000000, 0.0033010900000000 ] - [ -0.0015485200000000, 0.0008385500000000, 0.0022163800000000 ] - [ -0.0025901600000000, 0.0012653900000000, 0.0030566800000000 ] - [ -0.0015433600000000, 0.0008276100000000, 0.0021074800000000 ] - [ 0.0047230300000000, 0.0085337700000000, -0.0009765500000000 ] - [ 0.0006486200000000, -0.0000849700000000, -0.0012182600000000 ] - [ 0.0010226200000000, -0.0029953900000000, -0.0033625800000000 ] - [ 0.0006703100000000, -0.0000848000000000, -0.0011916900000000 ] - [ -0.0020816300000000, -0.0001248400000000, -0.0006107400000000 ] - [ -0.0000821700000000, -0.0000932500000000, -0.0016584900000000 ] - [ -0.0012858600000000, -0.0001622000000000, -0.0013141200000000 ] - [ -0.0002812400000000, -0.0000054900000000, -0.0016278200000000 ] - [ -0.0001717600000000, 0.0004570200000000, 0.0018879300000000 ] - [ -0.0010029600000000, -0.0004654600000000, 0.0023183500000000 ] - [ -0.0002224600000000, 0.0003160400000000, 0.0018900100000000 ] - [ -0.0008800700000000, 0.0018518100000000, 0.0029200500000000 ] - [ 0.0001951000000000, -0.0000286700000000, -0.0008179300000000 ] - [ 0.0011927300000000, 0.0001129700000000, -0.0009444600000000 ] - [ 0.0004035800000000, -0.0001103700000000, -0.0008090200000000 ] - [ 0.0008251600000000, 0.0000398800000000, -0.0012832400000000 ] - [ -0.0013587700000000, 0.0077117500000000, -0.0076384800000000 ] - [ -0.0006398300000000, 0.0002847600000000, -0.0019368700000000 ] - [ -0.0002844400000000, -0.0005417800000000, -0.0025787900000000 ] - [ -0.0006557000000000, 0.0002997700000000, -0.0019337600000000 ] - [ -0.0006451300000000, -0.0003397700000000, 0.0013139300000000 ] - [ 0.0001259500000000, 0.0001323300000000, 0.0012190500000000 ] - [ 0.0003363600000000, 0.0002516000000000, 0.0016967100000000 ] - [ 0.0004845900000000, 0.0002319000000000, 0.0015873100000000 ] - [ 0.0015569300000000, -0.0005632900000000, 0.0029940900000000 ] - [ 0.0008573100000000, -0.0005613300000000, 0.0021630600000000 ] - [ 0.0015946800000000, -0.0015069400000000, 0.0029801600000000 ] - [ 0.0007744300000000, -0.0002464400000000, 0.0022952400000000 ] - [ -0.0008484000000000, -0.0001125700000000, 0.0010901700000000 ] - [ -0.0042731300000000, 0.0005645000000000, 0.0004041200000000 ] - [ -0.0007520800000000, -0.0000387400000000, 0.0012348700000000 ] - [ -0.0013643800000000, -0.0002154800000000, 0.0002482400000000 ] - [ -0.0033541100000000, -0.0029163700000000, -0.0000176300000000 ] - [ -0.0014492000000000, -0.0009219200000000, -0.0015246000000000 ] - [ -0.0030486900000000, -0.0021204400000000, -0.0003490200000000 ] - [ -0.0019515800000000, -0.0025596400000000, -0.0021594800000000 ] - [ -0.0133118000000000, -0.0048408700000000, 0.0268808200000000 ] - [ 0.0015926600000000, 0.0022510700000000, -0.0002093400000000 ] - [ 0.0000842700000000, 0.0023412700000000, 0.0048421600000000 ] - [ 0.0016091900000000, 0.0022473400000000, -0.0002591100000000 ] - [ 0.0032375200000000, -0.0020060600000000, -0.0014110600000000 ] - [ 0.0006299500000000, -0.0020365300000000, -0.0002413800000000 ] - [ 0.0024724000000000, -0.0022285600000000, -0.0010908600000000 ] - [ 0.0007238700000000, -0.0021657600000000, 0.0000218300000000 ] - [ -0.0004510700000000, 0.0026731200000000, 0.0001199000000000 ] - [ -0.0005547600000000, 0.0013669100000000, 0.0040511800000000 ] - [ -0.0008618300000000, 0.0020497300000000, -0.0001165300000000 ] - [ -0.0016692600000000, 0.0022850500000000, 0.0020771900000000 ] - [ 0.0005449200000000, -0.0000390900000000, 0.0000977800000000 ] - [ -0.0001323300000000, 0.0001906200000000, 0.0002045000000000 ] - [ 0.0006079300000000, 0.0001693600000000, 0.0001306400000000 ] - [ 0.0002485800000000, 0.0000115000000000, 0.0003533600000000 ] - [ -0.0007627300000000, -0.0057797700000000, 0.0024670000000000 ] - [ 0.0002563300000000, -0.0013859200000000, 0.0011133900000000 ] - [ 0.0006070100000000, 0.0027932800000000, 0.0006616000000000 ] - [ 0.0002221900000000, -0.0014330100000000, 0.0011265300000000 ] - [ 0.0011237100000000, 0.0017136000000000, 0.0009901100000000 ] - [ -0.0000790800000000, 0.0014916000000000, 0.0011540900000000 ] - [ 0.0006597100000000, 0.0011264700000000, 0.0008631100000000 ] - [ -0.0000585300000000, 0.0015256600000000, 0.0011569000000000 ] - [ -0.0005598600000000, 0.0014712700000000, -0.0011712000000000 ] - [ 0.0002410500000000, 0.0014558000000000, -0.0016531000000000 ] - [ -0.0006271500000000, 0.0012825300000000, -0.0005551800000000 ] - [ 0.0001435900000000, 0.0016125400000000, -0.0015009600000000 ] - [ -0.0000502700000000, -0.0015731400000000, -0.0014207300000000 ] - [ -0.0013815900000000, -0.0012762100000000, -0.0009826900000000 ] - [ -0.0001174900000000, -0.0015502500000000, -0.0014404700000000 ] - [ -0.0005409000000000, -0.0012677900000000, -0.0008813000000000 ] - [ -0.0011437700000000, 0.0014231300000000, -0.0019735700000000 ] - [ -0.0006767900000000, 0.0001161100000000, -0.0010692100000000 ] - [ -0.0006421100000000, -0.0000995500000000, -0.0020355100000000 ] - [ -0.0005016800000000, 0.0002466700000000, -0.0009799500000000 ] - [ 0.0009693900000000, -0.0007387200000000, -0.0010584800000000 ] - [ -0.0002899800000000, -0.0000105400000000, -0.0004702500000000 ] - [ -0.0003142800000000, -0.0000825300000000, -0.0004612700000000 ] - [ -0.0002779200000000, -0.0001785500000000, -0.0005062400000000 ] - [ 0.0022232800000000, 0.0011690400000000, 0.0029779600000000 ] - [ 0.0004820300000000, -0.0001808000000000, 0.0006719900000000 ] - [ 0.0004594500000000, -0.0017235600000000, 0.0014900700000000 ] - [ 0.0004205200000000, -0.0001677800000000, 0.0006896900000000 ] - [ -0.0022191100000000, 0.0011424600000000, 0.0083207000000000 ] - [ -0.0009271200000000, -0.0010586100000000, -0.0005364200000000 ] - [ -0.0003713800000000, -0.0027802700000000, -0.0005568400000000 ] - [ -0.0009648700000000, -0.0010748100000000, -0.0005359900000000 ] - [ 0.0009855900000000, -0.0010955000000000, 0.0006252900000000 ] - [ 0.0026246300000000, -0.0003121900000000, 0.0002652200000000 ] - [ 0.0010323100000000, -0.0010722200000000, 0.0005843500000000 ] - [ 0.0012057600000000, -0.0011031900000000, 0.0007616100000000 ] - [ 0.0009053600000000, 0.0010761200000000, -0.0000480400000000 ] - [ 0.0029227800000000, -0.0005677300000000, -0.0001021500000000 ] - [ 0.0009183900000000, 0.0009828400000000, 0.0000567000000000 ] - [ 0.0011898700000000, 0.0013997500000000, 0.0000389300000000 ] - [ -0.0002560500000000, 0.0009954100000000, -0.0010559200000000 ] - [ -0.0012164500000000, 0.0009313200000000, -0.0004975900000000 ] - [ -0.0007025400000000, 0.0012163600000000, -0.0010611100000000 ] - [ -0.0011894100000000, 0.0011422800000000, -0.0004633800000000 ]- atom: 1 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ -0.0139275300000000, -0.0145862100000000, 0.0397708100000000 ] - [ 0.0000578100000000, -0.0019069100000000, 0.0002305000000000 ] - [ -0.0005446800000000, -0.0019251200000000, 0.0019628400000000 ] - [ 0.0000449800000000, -0.0019055100000000, 0.0002407900000000 ] - [ 0.0003260000000000, -0.0017933300000000, -0.0003053300000000 ] - [ -0.0000138900000000, -0.0022445500000000, 0.0006466000000000 ] - [ 0.0004550200000000, -0.0021470700000000, -0.0002224400000000 ] - [ -0.0000669700000000, -0.0017226300000000, 0.0006127000000000 ] - [ -0.0010047300000000, 0.0014574500000000, -0.0010356600000000 ] - [ 0.0000322600000000, 0.0029567200000000, -0.0025127200000000 ] - [ -0.0006664000000000, 0.0020994300000000, -0.0006465300000000 ] - [ -0.0000994800000000, 0.0016385300000000, -0.0010814000000000 ] - [ 0.0003524300000000, 0.0019749000000000, -0.0002487500000000 ] - [ -0.0004022300000000, 0.0020813400000000, 0.0002034300000000 ] - [ 0.0002832200000000, 0.0018913800000000, -0.0001407000000000 ] - [ -0.0004446300000000, 0.0020204000000000, 0.0001528800000000 ] - [ 0.0014956800000000, 0.0178844000000000, -0.0033741700000000 ] - [ -0.0017936000000000, -0.0008324700000000, 0.0020941400000000 ] - [ -0.0029447500000000, -0.0034394300000000, 0.0044887800000000 ] - [ -0.0017543700000000, -0.0007792700000000, 0.0020555800000000 ] - [ 0.0022869800000000, -0.0009939100000000, -0.0025989400000000 ] - [ 0.0008476800000000, -0.0006364800000000, -0.0006692800000000 ] - [ 0.0020818300000000, -0.0010685000000000, -0.0025179500000000 ] - [ 0.0011006700000000, -0.0006456400000000, -0.0012429200000000 ] - [ 0.0012069000000000, 0.0004062500000000, -0.0015827300000000 ] - [ 0.0025856100000000, 0.0014397800000000, -0.0032138300000000 ] - [ 0.0014103900000000, 0.0011013900000000, -0.0022155000000000 ] - [ 0.0024196600000000, 0.0011185300000000, -0.0031187900000000 ] - [ -0.0003087100000000, 0.0007621200000000, 0.0011799400000000 ] - [ -0.0021502900000000, 0.0009698600000000, 0.0022592400000000 ] - [ -0.0011126900000000, 0.0005445100000000, 0.0014227000000000 ] - [ -0.0021554500000000, 0.0009812200000000, 0.0023673400000000 ] - [ -0.0034074300000000, -0.0087517100000000, -0.0016444200000000 ] - [ 0.0006911600000000, -0.0001949500000000, -0.0014754800000000 ] - [ 0.0003149700000000, 0.0027482400000000, 0.0006705400000000 ] - [ 0.0006740200000000, -0.0001906500000000, -0.0014916600000000 ] - [ 0.0008287900000000, -0.0003942600000000, -0.0031711900000000 ] - [ -0.0011650200000000, -0.0004297500000000, -0.0021333900000000 ] - [ 0.0000404600000000, -0.0003596500000000, -0.0024778300000000 ] - [ -0.0009646400000000, -0.0005161700000000, -0.0021646400000000 ] - [ -0.0011686800000000, -0.0001785100000000, 0.0007998100000000 ] - [ -0.0003381700000000, 0.0007512100000000, 0.0003772800000000 ] - [ -0.0011149900000000, -0.0000378800000000, 0.0008027900000000 ] - [ -0.0004595600000000, -0.0015913000000000, -0.0002384200000000 ] - [ 0.0011448800000000, 0.0003045100000000, -0.0018696200000000 ] - [ 0.0001493300000000, 0.0001648600000000, -0.0017465300000000 ] - [ 0.0009390900000000, 0.0003885600000000, -0.0018788600000000 ] - [ 0.0005152800000000, 0.0002377500000000, -0.0014092900000000 ] - [ 0.0000420700000000, -0.0071017800000000, 0.0038583000000000 ] - [ -0.0006012000000000, 0.0002357700000000, -0.0018551700000000 ] - [ -0.0009502300000000, 0.0010800800000000, -0.0012132900000000 ] - [ -0.0005942100000000, 0.0002243800000000, -0.0018584100000000 ] - [ 0.0019013700000000, 0.0008629800000000, 0.0024775500000000 ] - [ 0.0011173900000000, 0.0003889400000000, 0.0025688000000000 ] - [ 0.0009042400000000, 0.0002752300000000, 0.0020994000000000 ] - [ 0.0007593000000000, 0.0002903900000000, 0.0022034000000000 ] - [ -0.0003059300000000, 0.0000421300000000, 0.0008016000000000 ] - [ 0.0003866600000000, 0.0000410300000000, 0.0016292900000000 ] - [ -0.0003395600000000, 0.0009685200000000, 0.0008206100000000 ] - [ 0.0004697100000000, -0.0002769300000000, 0.0014960400000000 ] - [ -0.0004922800000000, -0.0001649100000000, 0.0016021400000000 ] - [ 0.0028963800000000, -0.0008392700000000, 0.0022741100000000 ] - [ -0.0005927100000000, -0.0002390000000000, 0.0014527800000000 ] - [ 0.0000217400000000, -0.0000597200000000, 0.0024375600000000 ] - [ 0.0004184800000000, -0.0015478500000000, 0.0000229900000000 ] - [ -0.0014777700000000, -0.0035453200000000, 0.0015187000000000 ] - [ 0.0001068200000000, -0.0023335700000000, 0.0003529600000000 ] - [ -0.0009662300000000, -0.0018942600000000, 0.0021653600000000 ] - [ 0.0163231900000000, 0.0104069000000000, -0.0269869600000000 ] - [ 0.0013287200000000, 0.0022033100000000, 0.0002065300000000 ] - [ 0.0028310700000000, 0.0020892800000000, -0.0048386500000000 ] - [ 0.0013123100000000, 0.0022056600000000, 0.0002549400000000 ] - [ -0.0003062500000000, -0.0024476400000000, 0.0014072700000000 ] - [ 0.0022933600000000, -0.0024223700000000, 0.0002443000000000 ] - [ 0.0004515600000000, -0.0022330500000000, 0.0010870300000000 ] - [ 0.0021989000000000, -0.0022944400000000, -0.0000185200000000 ] - [ -0.0024734800000000, 0.0017827800000000, -0.0001221500000000 ] - [ -0.0023797200000000, 0.0030939900000000, -0.0040368200000000 ] - [ -0.0020532900000000, 0.0024111600000000, 0.0001154500000000 ] - [ -0.0012570400000000, 0.0021713700000000, -0.0020707200000000 ] - [ 0.0001846800000000, 0.0003575500000000, 0.0012557300000000 ] - [ 0.0008673900000000, 0.0001301500000000, 0.0011546800000000 ] - [ 0.0001242100000000, 0.0001547300000000, 0.0012233800000000 ] - [ 0.0004812600000000, 0.0003098300000000, 0.0010021200000000 ] - [ 0.0010873000000000, 0.0028570100000000, 0.0001835900000000 ] - [ 0.0001560200000000, -0.0015690300000000, 0.0013449900000000 ] - [ -0.0002019100000000, -0.0057553400000000, 0.0017973800000000 ] - [ 0.0001906100000000, -0.0015208000000000, 0.0013323300000000 ] - [ -0.0007114300000000, 0.0012384100000000, 0.0014659000000000 ] - [ 0.0004906100000000, 0.0014629500000000, 0.0013049300000000 ] - [ -0.0002476000000000, 0.0018296400000000, 0.0015947200000000 ] - [ 0.0004693800000000, 0.0014289400000000, 0.0013019600000000 ] - [ 0.0001451100000000, 0.0014804000000000, -0.0012818000000000 ] - [ -0.0006521200000000, 0.0014997900000000, -0.0008043100000000 ] - [ 0.0002151500000000, 0.0016687000000000, -0.0018918600000000 ] - [ -0.0005540400000000, 0.0013405500000000, -0.0009582000000000 ] - [ -0.0003617800000000, -0.0013807200000000, -0.0010389700000000 ] - [ 0.0009582100000000, -0.0016730400000000, -0.0014882700000000 ] - [ -0.0002942400000000, -0.0014053000000000, -0.0010200100000000 ] - [ 0.0001284500000000, -0.0016906300000000, -0.0015779400000000 ] - [ 0.0003995900000000, -0.0010925000000000, 0.0006334400000000 ] - [ -0.0000521500000000, 0.0002068200000000, -0.0002867200000000 ] - [ -0.0000874100000000, 0.0004165200000000, 0.0006847600000000 ] - [ -0.0002278500000000, 0.0000749400000000, -0.0003769900000000 ] - [ -0.0017028700000000, 0.0004341400000000, -0.0003098500000000 ] - [ -0.0004409600000000, -0.0003103700000000, -0.0008861800000000 ] - [ -0.0004170100000000, -0.0002431000000000, -0.0008964600000000 ] - [ -0.0004526100000000, -0.0001437400000000, -0.0008503000000000 ] - [ -0.0015443000000000, -0.0015035600000000, -0.0016766600000000 ] - [ 0.0002490100000000, -0.0001420500000000, 0.0006854800000000 ] - [ 0.0002774100000000, 0.0013691100000000, -0.0001137900000000 ] - [ 0.0003097100000000, -0.0001543700000000, 0.0006682500000000 ] - [ 0.0000789300000000, -0.0030796700000000, -0.0095063300000000 ] - [ -0.0011119000000000, -0.0010384300000000, -0.0003142400000000 ] - [ -0.0016644500000000, 0.0006446500000000, -0.0003018500000000 ] - [ -0.0010737200000000, -0.0010212900000000, -0.0003153000000000 ] - [ 0.0010541400000000, -0.0010000800000000, 0.0002244900000000 ] - [ -0.0005876700000000, -0.0017785300000000, 0.0005878700000000 ] - [ 0.0010075400000000, -0.0010244000000000, 0.0002645700000000 ] - [ 0.0008319600000000, -0.0009952800000000, 0.0000918300000000 ] - [ 0.0011328600000000, 0.0010207900000000, 0.0008973300000000 ] - [ -0.0008930100000000, 0.0026649700000000, 0.0009203600000000 ] - [ 0.0011201800000000, 0.0011134000000000, 0.0007937500000000 ] - [ 0.0008522500000000, 0.0006935600000000, 0.0008007300000000 ] - [ -0.0017746700000000, 0.0010988200000000, 0.0002026500000000 ] - [ -0.0008224400000000, 0.0011649100000000, -0.0003511300000000 ] - [ -0.0013362800000000, 0.0008804000000000, 0.0002107200000000 ] - [ -0.0008491200000000, 0.0009552900000000, -0.0003869100000000 ]- atom: 17 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ -0.0010768700000000, 0.0069092500000000, -0.0043051100000000 ] - [ 0.0003554200000000, -0.0018308500000000, 0.0005468400000000 ] - [ -0.0010852300000000, -0.0026349100000000, 0.0010119600000000 ] - [ 0.0003717300000000, -0.0019087500000000, 0.0005120400000000 ] - [ 0.0003921200000000, -0.0016476000000000, -0.0004164300000000 ] - [ 0.0001520900000000, -0.0025898000000000, 0.0005997500000000 ] - [ 0.0007644400000000, -0.0022085400000000, -0.0004209100000000 ] - [ 0.0018318000000000, -0.0008311400000000, 0.0019528400000000 ] - [ -0.0007164000000000, 0.0020275800000000, -0.0000783000000000 ] - [ 0.0001898500000000, 0.0020793100000000, -0.0011399500000000 ] - [ -0.0008654300000000, 0.0013868300000000, -0.0004130800000000 ] - [ 0.0002028100000000, 0.0020886400000000, -0.0009354300000000 ] - [ -0.0000234500000000, 0.0015298500000000, -0.0014550100000000 ] - [ -0.0001022000000000, 0.0020102300000000, 0.0006787100000000 ] - [ -0.0000141500000000, 0.0021114300000000, -0.0004970700000000 ] - [ -0.0000890300000000, 0.0019451700000000, 0.0006932200000000 ] - [ -0.1005914700000000, -0.0330516900000000, 0.1023499300000000 ] - [ -0.0014514700000000, -0.0008335200000000, 0.0021080100000000 ] - [ -0.0026746100000000, -0.0009553000000000, 0.0035159200000000 ] - [ -0.0014503100000000, -0.0008526500000000, 0.0020696100000000 ] - [ 0.0024262900000000, -0.0009348900000000, -0.0025687900000000 ] - [ 0.0010157500000000, -0.0006105700000000, -0.0011534300000000 ] - [ 0.0024278500000000, -0.0011967100000000, -0.0026937500000000 ] - [ 0.0010178200000000, -0.0003385700000000, -0.0010867400000000 ] - [ 0.0011397400000000, 0.0003635000000000, -0.0010690900000000 ] - [ 0.0021972300000000, 0.0011189700000000, -0.0028837800000000 ] - [ 0.0015599900000000, 0.0005651600000000, -0.0013084400000000 ] - [ 0.0030492700000000, 0.0011331500000000, -0.0034022800000000 ] - [ -0.0014720900000000, 0.0007519800000000, 0.0012568900000000 ] - [ -0.0019708100000000, 0.0010742200000000, 0.0026149400000000 ] - [ -0.0012847400000000, 0.0000393100000000, 0.0008713800000000 ] - [ -0.0020122400000000, 0.0010911100000000, 0.0026322700000000 ] - [ -0.0056212300000000, -0.0013755800000000, -0.0049128800000000 ] - [ 0.0010107400000000, -0.0000721600000000, -0.0011251700000000 ] - [ 0.0001347200000000, 0.0004291500000000, -0.0012406000000000 ] - [ 0.0009151200000000, -0.0000440100000000, -0.0011793300000000 ] - [ -0.0008837900000000, -0.0002619300000000, -0.0019655900000000 ] - [ -0.0004158300000000, -0.0002203800000000, -0.0018569500000000 ] - [ -0.0005086300000000, -0.0004734900000000, -0.0026423600000000 ] - [ -0.0004878500000000, -0.0003305600000000, -0.0018723200000000 ] - [ -0.0008975900000000, 0.0001628900000000, 0.0014633900000000 ] - [ -0.0007064200000000, 0.0000054600000000, 0.0007150400000000 ] - [ -0.0006644900000000, 0.0000485900000000, 0.0016078100000000 ] - [ -0.0009468500000000, -0.0001679200000000, 0.0003202300000000 ] - [ 0.0005233500000000, -0.0001145100000000, -0.0023713100000000 ] - [ 0.0010137000000000, 0.0000871800000000, -0.0008148500000000 ] - [ 0.0005822400000000, 0.0016078100000000, -0.0029906700000000 ] - [ 0.0009419100000000, 0.0000135300000000, -0.0008060700000000 ] - [ 0.0183683900000000, -0.0003241000000000, -0.0152974900000000 ] - [ -0.0001158100000000, 0.0001270200000000, -0.0017254600000000 ] - [ -0.0011494900000000, 0.0007911400000000, -0.0021334000000000 ] - [ -0.0001277900000000, -0.0001108900000000, -0.0015591500000000 ] - [ 0.0018993700000000, 0.0011877300000000, 0.0019668400000000 ] - [ 0.0009312900000000, 0.0003414500000000, 0.0024575800000000 ] - [ 0.0014348500000000, -0.0003051900000000, 0.0014533000000000 ] - [ 0.0014434300000000, 0.0008439400000000, 0.0024360500000000 ] - [ -0.0004393400000000, 0.0011018900000000, 0.0007326600000000 ] - [ 0.0006806800000000, -0.0002821600000000, 0.0018091000000000 ] - [ 0.0002831800000000, -0.0002454500000000, 0.0016113700000000 ] - [ 0.0009138000000000, -0.0003038900000000, 0.0015702300000000 ] - [ -0.0002264100000000, -0.0001347400000000, 0.0016091700000000 ] - [ 0.0002684800000000, -0.0038615600000000, 0.0037253900000000 ] - [ -0.0002663000000000, -0.0002779100000000, 0.0016212400000000 ] - [ 0.0010108900000000, 0.0019194600000000, 0.0022224500000000 ] - [ 0.0006617300000000, -0.0025664500000000, -0.0009584500000000 ] - [ -0.0017237600000000, -0.0023736400000000, 0.0009991400000000 ] - [ -0.0004613800000000, -0.0015334800000000, -0.0010774700000000 ] - [ -0.0018924700000000, -0.0024267500000000, 0.0018646300000000 ] - [ 0.0838694200000000, 0.0275370700000000, -0.0791235500000000 ] - [ 0.0006497900000000, 0.0020768900000000, -0.0000387100000000 ] - [ 0.0029033200000000, 0.0022482200000000, -0.0013236000000000 ] - [ 0.0005826400000000, 0.0021607300000000, 0.0000213500000000 ] - [ 0.0015645300000000, -0.0017087200000000, 0.0015920500000000 ] - [ 0.0014110800000000, -0.0022397600000000, -0.0006538600000000 ] - [ 0.0013000400000000, -0.0024419600000000, 0.0023793400000000 ] - [ 0.0015228700000000, -0.0021159300000000, -0.0007315500000000 ] - [ -0.0030521400000000, 0.0018299300000000, -0.0000020200000000 ] - [ -0.0019230700000000, 0.0028011900000000, -0.0037877800000000 ] - [ -0.0028301700000000, 0.0026971000000000, 0.0000972000000000 ] - [ -0.0020052900000000, 0.0002698600000000, -0.0026444400000000 ] - [ 0.0002591900000000, 0.0000028500000000, 0.0011037600000000 ] - [ 0.0003436900000000, 0.0001176000000000, 0.0006356900000000 ] - [ 0.0006407900000000, 0.0003784200000000, 0.0012378200000000 ] - [ 0.0002340000000000, 0.0001928700000000, 0.0007400900000000 ] - [ 0.0014162700000000, -0.0018298200000000, 0.0003574300000000 ] - [ -0.0001245700000000, -0.0014917400000000, 0.0011380400000000 ] - [ 0.0012756200000000, -0.0035925000000000, -0.0013241600000000 ] - [ -0.0001199400000000, -0.0014938200000000, 0.0011744400000000 ] - [ 0.0000721100000000, 0.0014224200000000, 0.0016431200000000 ] - [ 0.0002181900000000, 0.0013686100000000, 0.0009924800000000 ] - [ 0.0004940100000000, 0.0021733000000000, 0.0020916500000000 ] - [ 0.0002402800000000, 0.0013774700000000, 0.0009626000000000 ] - [ -0.0005619900000000, 0.0012757600000000, -0.0022858000000000 ] - [ -0.0011494400000000, 0.0018730400000000, -0.0004699400000000 ] - [ 0.0001424400000000, 0.0017966300000000, -0.0024550000000000 ] - [ -0.0004276500000000, 0.0012914700000000, -0.0010148200000000 ] - [ -0.0006782000000000, -0.0014636600000000, -0.0011142600000000 ] - [ 0.0009604000000000, -0.0017265300000000, -0.0015773100000000 ] - [ -0.0003930600000000, -0.0012917400000000, -0.0010250200000000 ] - [ 0.0002744400000000, -0.0017488400000000, -0.0014822900000000 ] - [ -0.0001738700000000, 0.0002934400000000, -0.0004112800000000 ] - [ -0.0004564800000000, 0.0002257500000000, -0.0005848100000000 ] - [ -0.0009006100000000, 0.0001956500000000, 0.0017197900000000 ] - [ -0.0004419300000000, 0.0001759400000000, -0.0006338800000000 ] - [ -0.0033776100000000, -0.0023322400000000, 0.0027579200000000 ] - [ -0.0009046800000000, -0.0000239800000000, -0.0013045200000000 ] - [ -0.0003366000000000, 0.0001186600000000, -0.0003238600000000 ] - [ -0.0005788700000000, -0.0003840100000000, -0.0010823000000000 ] - [ -0.0004306400000000, -0.0014082900000000, -0.0000002200000000 ] - [ 0.0002111300000000, 0.0000003800000000, 0.0002690900000000 ] - [ -0.0011964800000000, 0.0052491500000000, -0.0015990900000000 ] - [ -0.0000812000000000, -0.0001532000000000, 0.0005183300000000 ] - [ -0.0001983800000000, -0.0024428300000000, 0.0013651200000000 ] - [ -0.0011753600000000, -0.0010848000000000, -0.0005084200000000 ] - [ -0.0005602900000000, 0.0001588600000000, 0.0002436400000000 ] - [ -0.0012227000000000, -0.0010070400000000, -0.0005025200000000 ] - [ 0.0006435300000000, -0.0011250200000000, 0.0002007000000000 ] - [ 0.0039421700000000, 0.0006641100000000, -0.0001793600000000 ] - [ 0.0008192900000000, -0.0009984000000000, 0.0003870300000000 ] - [ 0.0011375000000000, -0.0018979700000000, 0.0006449200000000 ] - [ 0.0009738100000000, 0.0010596600000000, 0.0003967200000000 ] - [ 0.0008840000000000, 0.0011729900000000, 0.0009857700000000 ] - [ 0.0010357300000000, 0.0010588900000000, 0.0005068500000000 ] - [ 0.0009124900000000, 0.0010752600000000, 0.0008898800000000 ] - [ -0.0011111400000000, 0.0012124800000000, -0.0000404100000000 ] - [ -0.0010768000000000, 0.0009881700000000, -0.0006485000000000 ] - [ 0.0000115800000000, -0.0002231100000000, 0.0012241900000000 ] - [ -0.0011533400000000, 0.0010244100000000, -0.0006466200000000 ]- atom: 17 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ 0.0009810100000000, -0.0107245100000000, 0.0049709600000000 ] - [ -0.0004316000000000, -0.0020657400000000, 0.0001855000000000 ] - [ 0.0009963700000000, -0.0012407600000000, -0.0002730600000000 ] - [ -0.0004479200000000, -0.0019875300000000, 0.0002205200000000 ] - [ -0.0003203900000000, -0.0022473000000000, -0.0003131800000000 ] - [ -0.0000832600000000, -0.0012986100000000, -0.0013329200000000 ] - [ -0.0006882900000000, -0.0016895100000000, -0.0003085300000000 ] - [ -0.0017852600000000, -0.0030824700000000, -0.0027165000000000 ] - [ 0.0007917400000000, 0.0018702100000000, -0.0006532400000000 ] - [ -0.0001121200000000, 0.0018172900000000, 0.0004121600000000 ] - [ 0.0009386400000000, 0.0025055200000000, -0.0003206000000000 ] - [ -0.0001258900000000, 0.0018063200000000, 0.0002070400000000 ] - [ -0.0000449200000000, 0.0023702600000000, 0.0021850000000000 ] - [ 0.0000337300000000, 0.0018892700000000, 0.0000519500000000 ] - [ -0.0000538700000000, 0.0017844200000000, 0.0012267900000000 ] - [ 0.0000205800000000, 0.0019497200000000, 0.0000361400000000 ] - [ 0.0959065900000000, 0.0295282200000000, -0.0943495400000000 ] - [ -0.0022472300000000, -0.0009759700000000, 0.0023686300000000 ] - [ -0.0010241300000000, -0.0008504700000000, 0.0009596800000000 ] - [ -0.0022492900000000, -0.0009567300000000, 0.0024077400000000 ] - [ 0.0012756500000000, -0.0008747800000000, -0.0019091900000000 ] - [ 0.0026873800000000, -0.0012011300000000, -0.0033269000000000 ] - [ 0.0012750900000000, -0.0006143700000000, -0.0017856900000000 ] - [ 0.0026894200000000, -0.0014732600000000, -0.0033934000000000 ] - [ 0.0025567500000000, 0.0014430500000000, -0.0034021700000000 ] - [ 0.0015017700000000, 0.0006885600000000, -0.0015886500000000 ] - [ 0.0021404600000000, 0.0012445600000000, -0.0031683100000000 ] - [ 0.0006455700000000, 0.0006744100000000, -0.0010705500000000 ] - [ -0.0022293500000000, 0.0010588500000000, 0.0032212000000000 ] - [ -0.0017266200000000, 0.0007341200000000, 0.0018595300000000 ] - [ -0.0024128400000000, 0.0017642300000000, 0.0036017100000000 ] - [ -0.0016878100000000, 0.0007182800000000, 0.0018457800000000 ] - [ 0.0069119900000000, 0.0010936900000000, 0.0023051000000000 ] - [ 0.0003324500000000, -0.0002055400000000, -0.0015637200000000 ] - [ 0.0012098300000000, -0.0007020900000000, -0.0014471500000000 ] - [ 0.0004279100000000, -0.0002333200000000, -0.0015091800000000 ] - [ -0.0003572300000000, -0.0002599100000000, -0.0018287100000000 ] - [ -0.0008293800000000, -0.0003020000000000, -0.0019332600000000 ] - [ -0.0007290300000000, -0.0000511100000000, -0.0011572800000000 ] - [ -0.0007525400000000, -0.0001889900000000, -0.0019172200000000 ] - [ -0.0004471100000000, 0.0001144600000000, 0.0012225700000000 ] - [ -0.0006370900000000, 0.0002743900000000, 0.0019772600000000 ] - [ -0.0006781800000000, 0.0002287900000000, 0.0010809200000000 ] - [ -0.0003964500000000, 0.0004468700000000, 0.0023720000000000 ] - [ 0.0008218800000000, 0.0003946300000000, -0.0003160100000000 ] - [ 0.0003324500000000, 0.0001885400000000, -0.0018680800000000 ] - [ 0.0007652000000000, -0.0013430000000000, 0.0003110400000000 ] - [ 0.0004016700000000, 0.0002643100000000, -0.0018825200000000 ] - [ -0.0191885400000000, 0.0008372500000000, 0.0111920500000000 ] - [ -0.0011289100000000, 0.0003947400000000, -0.0020667800000000 ] - [ -0.0001026400000000, -0.0002630800000000, -0.0016617500000000 ] - [ -0.0011177000000000, 0.0006349300000000, -0.0022345900000000 ] - [ -0.0006461000000000, -0.0006572400000000, 0.0018255500000000 ] - [ 0.0003152700000000, 0.0001814200000000, 0.0013327000000000 ] - [ -0.0001874400000000, 0.0008204400000000, 0.0023345200000000 ] - [ -0.0001987700000000, -0.0003252000000000, 0.0013563200000000 ] - [ 0.0016771000000000, -0.0016276800000000, 0.0030592200000000 ] - [ 0.0005662700000000, -0.0002407600000000, 0.0019839000000000 ] - [ 0.0009576700000000, -0.0002749800000000, 0.0021778500000000 ] - [ 0.0003296400000000, -0.0002182600000000, 0.0022234700000000 ] - [ -0.0011148500000000, -0.0001423000000000, 0.0010796200000000 ] - [ -0.0016156200000000, 0.0036380800000000, -0.0010647500000000 ] - [ -0.0010747800000000, -0.0000005600000000, 0.0010687400000000 ] - [ -0.0023511000000000, -0.0022121800000000, 0.0004708100000000 ] - [ -0.0035751900000000, -0.0018959500000000, 0.0009561600000000 ] - [ -0.0012010600000000, -0.0020855400000000, -0.0010055300000000 ] - [ -0.0024552100000000, -0.0029216900000000, 0.0010780700000000 ] - [ -0.0010299300000000, -0.0020315400000000, -0.0018704400000000 ] - [ -0.0798555400000000, -0.0217889700000000, 0.0759263400000000 ] - [ 0.0022741900000000, 0.0023835500000000, 0.0000390100000000 ] - [ 0.0000227100000000, 0.0021962600000000, 0.0013304400000000 ] - [ 0.0023427700000000, 0.0022992000000000, -0.0000209000000000 ] - [ 0.0013579900000000, -0.0027558400000000, -0.0015942500000000 ] - [ 0.0015063900000000, -0.0022129800000000, 0.0006486200000000 ] - [ 0.0016111900000000, -0.0020191800000000, -0.0023844500000000 ] - [ 0.0013943200000000, -0.0023383700000000, 0.0007273400000000 ] - [ 0.0001250600000000, 0.0026244300000000, 0.0000041800000000 ] - [ -0.0009992700000000, 0.0016615500000000, 0.0038044400000000 ] - [ -0.0000962600000000, 0.0017635100000000, -0.0000950600000000 ] - [ -0.0009264900000000, 0.0042091400000000, 0.0026437000000000 ] - [ 0.0004712000000000, 0.0003189000000000, 0.0002543200000000 ] - [ 0.0003863600000000, 0.0002044300000000, 0.0007201900000000 ] - [ 0.0000911700000000, -0.0000529700000000, 0.0001212200000000 ] - [ 0.0004963100000000, 0.0001278000000000, 0.0006132300000000 ] - [ -0.0010023200000000, -0.0011223200000000, 0.0021015300000000 ] - [ 0.0005370700000000, -0.0014623900000000, 0.0013203700000000 ] - [ -0.0009906300000000, 0.0009269800000000, 0.0036772800000000 ] - [ 0.0005317500000000, -0.0014599900000000, 0.0012838100000000 ] - [ 0.0003420700000000, 0.0015316600000000, 0.0008166300000000 ] - [ 0.0001941300000000, 0.0015856200000000, 0.0014667200000000 ] - [ -0.0000765700000000, 0.0007842700000000, 0.0003652200000000 ] - [ 0.0001711100000000, 0.0015768800000000, 0.0014966100000000 ] - [ 0.0001480900000000, 0.0016756900000000, -0.0001775900000000 ] - [ 0.0007521000000000, 0.0010743300000000, -0.0019972600000000 ] - [ -0.0005530500000000, 0.0011590500000000, -0.0000084500000000 ] - [ 0.0000159500000000, 0.0016640300000000, -0.0014454200000000 ] - [ 0.0002646000000000, -0.0014905900000000, -0.0013431000000000 ] - [ -0.0013854900000000, -0.0012239000000000, -0.0008856800000000 ] - [ -0.0000182300000000, -0.0016612400000000, -0.0014322500000000 ] - [ -0.0006884300000000, -0.0012054800000000, -0.0009765300000000 ] - [ -0.0005589300000000, 0.0000248700000000, -0.0009466400000000 ] - [ -0.0002737100000000, 0.0000959200000000, -0.0007742400000000 ] - [ 0.0002067100000000, 0.0001188200000000, -0.0030433500000000 ] - [ -0.0002882700000000, 0.0001466600000000, -0.0007248500000000 ] - [ 0.0026216800000000, 0.0019856400000000, -0.0040718700000000 ] - [ 0.0001771200000000, -0.0003005500000000, -0.0000499200000000 ] - [ -0.0003903800000000, -0.0004376500000000, -0.0010313800000000 ] - [ -0.0001508200000000, 0.0000616400000000, -0.0002734300000000 ] - [ 0.0011670900000000, 0.0010826600000000, 0.0013594700000000 ] - [ 0.0005181400000000, -0.0003222300000000, 0.0010888000000000 ] - [ 0.0019244800000000, -0.0055355800000000, 0.0029418800000000 ] - [ 0.0008134400000000, -0.0001677800000000, 0.0008399400000000 ] - [ -0.0018410000000000, 0.0003493200000000, -0.0022101200000000 ] - [ -0.0008631400000000, -0.0010119600000000, -0.0003422500000000 ] - [ -0.0014741700000000, -0.0022841300000000, -0.0011039500000000 ] - [ -0.0008161800000000, -0.0010894100000000, -0.0003481600000000 ] - [ 0.0013940800000000, -0.0009720900000000, 0.0006491000000000 ] - [ -0.0022393600000000, -0.0027123100000000, 0.0011060300000000 ] - [ 0.0012195300000000, -0.0010972500000000, 0.0004637700000000 ] - [ 0.0008993100000000, -0.0001992100000000, 0.0002022800000000 ] - [ 0.0010652500000000, 0.0010368900000000, 0.0004550700000000 ] - [ 0.0011571500000000, 0.0009212000000000, -0.0001402900000000 ] - [ 0.0010038600000000, 0.0010377200000000, 0.0003455500000000 ] - [ 0.0011293900000000, 0.0010209000000000, -0.0000449700000000 ] - [ -0.0009272100000000, 0.0008826600000000, -0.0008094300000000 ] - [ -0.0009616700000000, 0.0011076100000000, -0.0002035200000000 ] - [ -0.0020756700000000, 0.0023188900000000, -0.0020564000000000 ] - [ -0.0008853800000000, 0.0010718900000000, -0.0002061700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0112064500000000, 0.0154065100000000, -0.0150429800000000 ] - [ -0.0000276400000000, -0.0019739000000000, 0.0002869600000000 ] - [ -0.0015030300000000, 0.0027889800000000, 0.0024171300000000 ] - [ -0.0000103700000000, -0.0018915200000000, 0.0002371300000000 ] - [ 0.0002131200000000, -0.0018451000000000, -0.0004462400000000 ] - [ -0.0002888500000000, -0.0007252100000000, -0.0002685600000000 ] - [ 0.0001599500000000, -0.0020758500000000, -0.0003900200000000 ] - [ 0.0003007600000000, -0.0029773500000000, 0.0001208000000000 ] - [ 0.0001463800000000, 0.0032661300000000, 0.0002919100000000 ] - [ 0.0000089200000000, 0.0022826700000000, -0.0010156900000000 ] - [ -0.0012669200000000, 0.0004214400000000, -0.0014244600000000 ] - [ 0.0000391800000000, 0.0018154100000000, -0.0006173400000000 ] - [ 0.0000169200000000, 0.0017180500000000, 0.0002312800000000 ] - [ -0.0001496900000000, 0.0019075300000000, 0.0003696600000000 ] - [ 0.0003483400000000, 0.0022631300000000, 0.0001842600000000 ] - [ -0.0002151800000000, 0.0020390100000000, 0.0003412000000000 ] - [ -0.0331683700000000, -0.1013228200000000, 0.0759117900000000 ] - [ -0.0017777700000000, -0.0008957100000000, 0.0021384200000000 ] - [ -0.0019014400000000, 0.0015637900000000, 0.0024586100000000 ] - [ -0.0017971400000000, -0.0008210100000000, 0.0021219600000000 ] - [ 0.0021397000000000, -0.0009819000000000, -0.0025550900000000 ] - [ 0.0012840400000000, -0.0007784000000000, -0.0026598100000000 ] - [ 0.0018820000000000, -0.0009818200000000, -0.0023566900000000 ] - [ 0.0015580700000000, -0.0007734100000000, -0.0012951800000000 ] - [ 0.0013136400000000, 0.0015789600000000, -0.0020688300000000 ] - [ 0.0020636500000000, 0.0011439300000000, -0.0025500000000000 ] - [ 0.0015118300000000, 0.0000148100000000, -0.0016581500000000 ] - [ 0.0020761600000000, 0.0009205000000000, -0.0025045800000000 ] - [ -0.0016987800000000, 0.0008855800000000, 0.0020775900000000 ] - [ -0.0020190900000000, 0.0009663100000000, 0.0024202000000000 ] - [ -0.0009920300000000, 0.0007565200000000, 0.0016466800000000 ] - [ -0.0020344800000000, 0.0009105900000000, 0.0022085800000000 ] - [ 0.0000858100000000, -0.0074470800000000, -0.0028711600000000 ] - [ 0.0006528300000000, -0.0002338500000000, -0.0014859000000000 ] - [ 0.0006721600000000, 0.0022990900000000, -0.0004873300000000 ] - [ 0.0006422200000000, -0.0001263400000000, -0.0014510600000000 ] - [ -0.0010533900000000, 0.0000674300000000, -0.0011766200000000 ] - [ -0.0006659700000000, -0.0002928600000000, -0.0018709100000000 ] - [ 0.0010868600000000, -0.0007807500000000, -0.0037921100000000 ] - [ -0.0008451700000000, -0.0003687300000000, -0.0020348600000000 ] - [ -0.0012553400000000, 0.0003262300000000, 0.0010121500000000 ] - [ -0.0005545100000000, 0.0002599900000000, 0.0010131300000000 ] - [ -0.0007726800000000, -0.0003858800000000, 0.0010790800000000 ] - [ -0.0006022400000000, -0.0004191100000000, 0.0008897400000000 ] - [ 0.0005808100000000, 0.0003353800000000, -0.0017680700000000 ] - [ 0.0008909800000000, 0.0002197900000000, -0.0010687500000000 ] - [ 0.0012406700000000, -0.0000593900000000, -0.0010861200000000 ] - [ 0.0003779000000000, 0.0001006300000000, -0.0014536000000000 ] - [ 0.0004178300000000, -0.0065105300000000, -0.0001360100000000 ] - [ -0.0006378000000000, 0.0001902900000000, -0.0018870500000000 ] - [ -0.0012147200000000, 0.0025283200000000, -0.0021306600000000 ] - [ -0.0006436200000000, 0.0003381500000000, -0.0019295400000000 ] - [ 0.0011401500000000, 0.0002213500000000, 0.0016860400000000 ] - [ -0.0000449900000000, 0.0000864600000000, 0.0016092000000000 ] - [ 0.0005586100000000, 0.0003662400000000, 0.0023191100000000 ] - [ 0.0014890300000000, 0.0002772000000000, 0.0025896100000000 ] - [ -0.0016095900000000, 0.0024444500000000, -0.0000062700000000 ] - [ 0.0005406300000000, -0.0001477700000000, 0.0018119600000000 ] - [ 0.0010243100000000, -0.0015275700000000, 0.0021757500000000 ] - [ 0.0006042700000000, -0.0002960500000000, 0.0017682200000000 ] - [ -0.0004965700000000, -0.0001351400000000, 0.0013726900000000 ] - [ -0.0029529100000000, 0.0016504100000000, 0.0006787600000000 ] - [ -0.0007208300000000, -0.0001247900000000, 0.0012783900000000 ] - [ 0.0031585400000000, 0.0018349400000000, 0.0033694000000000 ] - [ 0.0013551500000000, -0.0040903800000000, -0.0002242900000000 ] - [ -0.0014746100000000, -0.0027145900000000, 0.0004879200000000 ] - [ -0.0013935900000000, -0.0000344100000000, -0.0003110100000000 ] - [ -0.0013417300000000, -0.0020769500000000, 0.0006483000000000 ] - [ 0.0247398200000000, 0.0466394100000000, -0.0381666800000000 ] - [ 0.0014543600000000, 0.0022684500000000, 0.0001936500000000 ] - [ 0.0013887900000000, -0.0027871200000000, -0.0005175300000000 ] - [ 0.0014266400000000, 0.0021500800000000, 0.0001653700000000 ] - [ 0.0017741400000000, -0.0018405900000000, 0.0005366400000000 ] - [ 0.0017059600000000, -0.0020814800000000, -0.0002638200000000 ] - [ -0.0007653200000000, -0.0029847500000000, 0.0001896900000000 ] - [ 0.0018414700000000, -0.0023933000000000, 0.0000577000000000 ] - [ -0.0021562700000000, 0.0019277000000000, 0.0002252200000000 ] - [ 0.0001839800000000, 0.0008949500000000, 0.0017994900000000 ] - [ -0.0014580200000000, 0.0024197800000000, 0.0001442700000000 ] - [ -0.0026873600000000, 0.0038331500000000, -0.0032571600000000 ] - [ -0.0001658200000000, -0.0005093900000000, 0.0010305300000000 ] - [ 0.0005093000000000, 0.0000900400000000, 0.0008246600000000 ] - [ 0.0005939600000000, 0.0010067800000000, 0.0009597700000000 ] - [ 0.0004290800000000, 0.0002529300000000, 0.0008103100000000 ] - [ 0.0006244000000000, -0.0041083400000000, 0.0004871600000000 ] - [ 0.0001672500000000, -0.0015390800000000, 0.0012768400000000 ] - [ -0.0048599000000000, 0.0451059700000000, -0.0268409500000000 ] - [ 0.0001909500000000, -0.0014568700000000, 0.0012917900000000 ] - [ -0.0001053300000000, 0.0012472800000000, 0.0013273800000000 ] - [ 0.0003919700000000, 0.0013721000000000, 0.0012651800000000 ] - [ 0.0000015300000000, 0.0018019800000000, 0.0013985100000000 ] - [ 0.0003397300000000, 0.0015318000000000, 0.0012997500000000 ] - [ -0.0003538100000000, 0.0020369600000000, -0.0019697100000000 ] - [ -0.0002620200000000, 0.0015038200000000, -0.0011366400000000 ] - [ 0.0006346600000000, 0.0011077300000000, -0.0012760400000000 ] - [ -0.0003947100000000, 0.0013642500000000, -0.0011792300000000 ] - [ -0.0003028900000000, -0.0013981200000000, -0.0010430400000000 ] - [ 0.0002067000000000, -0.0010571200000000, -0.0009307300000000 ] - [ -0.0001896500000000, -0.0014407000000000, -0.0011127400000000 ] - [ 0.0000181500000000, -0.0018748100000000, -0.0013091800000000 ] - [ -0.0005299500000000, 0.0015250500000000, -0.0009321800000000 ] - [ -0.0002828600000000, 0.0002043500000000, -0.0005478800000000 ] - [ 0.0026535200000000, -0.0012426900000000, 0.0071125600000000 ] - [ -0.0003122600000000, 0.0001127100000000, -0.0005926700000000 ] - [ -0.0006853800000000, 0.0001874100000000, -0.0005892000000000 ] - [ -0.0003554600000000, 0.0001636800000000, -0.0006535800000000 ] - [ -0.0004958600000000, -0.0004534300000000, -0.0006380900000000 ] - [ -0.0003449600000000, -0.0005274900000000, -0.0007574300000000 ] - [ -0.0021730300000000, -0.0023359600000000, -0.0008480200000000 ] - [ 0.0004866500000000, -0.0002765600000000, 0.0005968400000000 ] - [ 0.0003760600000000, 0.0010427600000000, 0.0001666300000000 ] - [ 0.0002356200000000, -0.0000360100000000, 0.0007924800000000 ] - [ 0.0003710700000000, -0.0040873400000000, 0.0036171100000000 ] - [ -0.0010341300000000, -0.0011004000000000, -0.0003360100000000 ] - [ -0.0009399200000000, 0.0004073100000000, -0.0015718600000000 ] - [ -0.0010664800000000, -0.0009760600000000, -0.0003336200000000 ] - [ 0.0009191900000000, -0.0009591900000000, 0.0004207700000000 ] - [ 0.0013150700000000, -0.0000546000000000, -0.0001060500000000 ] - [ 0.0010595900000000, -0.0011242000000000, 0.0004377900000000 ] - [ 0.0006837900000000, -0.0027522500000000, 0.0001891800000000 ] - [ 0.0010213600000000, 0.0011922700000000, 0.0004387600000000 ] - [ 0.0005061000000000, 0.0015930800000000, 0.0007717900000000 ] - [ 0.0011583000000000, 0.0009214400000000, 0.0009228500000000 ] - [ 0.0008363700000000, 0.0008473800000000, 0.0007213700000000 ] - [ -0.0009404200000000, 0.0007188800000000, -0.0002075900000000 ] - [ -0.0009630400000000, 0.0008254000000000, -0.0005211500000000 ] - [ -0.0011879600000000, 0.0014958500000000, -0.0006201900000000 ] - [ -0.0008895700000000, 0.0012251700000000, -0.0004417000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0111013800000000, -0.0190240500000000, 0.0155070400000000 ] - [ -0.0000499600000000, -0.0019265100000000, 0.0004462400000000 ] - [ 0.0014574900000000, -0.0067287700000000, -0.0017394500000000 ] - [ -0.0000670500000000, -0.0020041600000000, 0.0004962700000000 ] - [ -0.0001446900000000, -0.0020527400000000, -0.0002827400000000 ] - [ 0.0003600200000000, -0.0031711200000000, -0.0004655200000000 ] - [ -0.0000942000000000, -0.0018122000000000, -0.0003389000000000 ] - [ -0.0002221100000000, -0.0009073900000000, -0.0008531200000000 ] - [ -0.0000637200000000, 0.0006231000000000, -0.0010242900000000 ] - [ 0.0000684900000000, 0.0016139900000000, 0.0002868700000000 ] - [ 0.0013506400000000, 0.0034775400000000, 0.0006950600000000 ] - [ 0.0000368600000000, 0.0020784600000000, -0.0001106700000000 ] - [ -0.0000889700000000, 0.0021754100000000, 0.0005028800000000 ] - [ 0.0000820500000000, 0.0019878000000000, 0.0003608100000000 ] - [ -0.0004225300000000, 0.0016359100000000, 0.0005488300000000 ] - [ 0.0001467600000000, 0.0018591900000000, 0.0003875900000000 ] - [ 0.0293086200000000, 0.1022358000000000, -0.0724942300000000 ] - [ -0.0019202700000000, -0.0009116700000000, 0.0023343800000000 ] - [ -0.0017979500000000, -0.0033769900000000, 0.0020204000000000 ] - [ -0.0019041000000000, -0.0009886900000000, 0.0023559700000000 ] - [ 0.0015589200000000, -0.0008269200000000, -0.0019206300000000 ] - [ 0.0024198700000000, -0.0010364900000000, -0.0018230400000000 ] - [ 0.0018197400000000, -0.0008259600000000, -0.0021215600000000 ] - [ 0.0021475500000000, -0.0010315100000000, -0.0031902700000000 ] - [ 0.0023926300000000, 0.0002293200000000, -0.0024113200000000 ] - [ 0.0016342500000000, 0.0006639300000000, -0.0019234300000000 ] - [ 0.0021906000000000, 0.0017947700000000, -0.0028204000000000 ] - [ 0.0016186200000000, 0.0008875900000000, -0.0019676000000000 ] - [ -0.0020055700000000, 0.0009225500000000, 0.0024053800000000 ] - [ -0.0016787300000000, 0.0008417100000000, 0.0020551400000000 ] - [ -0.0027161200000000, 0.0010592500000000, 0.0028396200000000 ] - [ -0.0016631400000000, 0.0008988300000000, 0.0022666500000000 ] - [ 0.0012398600000000, 0.0071893700000000, 0.0003117000000000 ] - [ 0.0006901700000000, -0.0000408800000000, -0.0011990200000000 ] - [ 0.0006641000000000, -0.0025784300000000, -0.0022115900000000 ] - [ 0.0006995200000000, -0.0001510800000000, -0.0012380400000000 ] - [ -0.0001947600000000, -0.0005895700000000, -0.0026118800000000 ] - [ -0.0005774900000000, -0.0002293500000000, -0.0019198000000000 ] - [ -0.0023417600000000, 0.0002663600000000, 0.0000143000000000 ] - [ -0.0003984800000000, -0.0001502900000000, -0.0017545300000000 ] - [ -0.0000808300000000, -0.0000471800000000, 0.0016811500000000 ] - [ -0.0007877100000000, 0.0000223800000000, 0.0016844900000000 ] - [ -0.0005672300000000, 0.0006642500000000, 0.0016113400000000 ] - [ -0.0007374900000000, 0.0006941200000000, 0.0018021000000000 ] - [ 0.0007607600000000, -0.0000614400000000, -0.0009149900000000 ] - [ 0.0004531800000000, 0.0000566000000000, -0.0016188400000000 ] - [ 0.0000988400000000, 0.0003389600000000, -0.0016026000000000 ] - [ 0.0009672000000000, 0.0001768500000000, -0.0012332000000000 ] - [ -0.0017554200000000, 0.0070561100000000, -0.0036077600000000 ] - [ -0.0006119400000000, 0.0003347800000000, -0.0019061600000000 ] - [ -0.0000229100000000, -0.0020089700000000, -0.0016594300000000 ] - [ -0.0006010900000000, 0.0001840700000000, -0.0018625900000000 ] - [ 0.0001001800000000, 0.0002936300000000, 0.0021027700000000 ] - [ 0.0012884300000000, 0.0004341600000000, 0.0021800100000000 ] - [ 0.0006813900000000, 0.0001573200000000, 0.0014693200000000 ] - [ -0.0002523100000000, 0.0002467400000000, 0.0011943200000000 ] - [ 0.0028781400000000, -0.0029956800000000, 0.0038216100000000 ] - [ 0.0007046900000000, -0.0003742400000000, 0.0019813400000000 ] - [ 0.0002256000000000, 0.0010018200000000, 0.0016234200000000 ] - [ 0.0006395800000000, -0.0002265700000000, 0.0020263500000000 ] - [ -0.0008471800000000, -0.0001415700000000, 0.0013146400000000 ] - [ 0.0015934500000000, -0.0019160800000000, 0.0020049400000000 ] - [ -0.0006202700000000, -0.0001522500000000, 0.0014127600000000 ] - [ -0.0045613100000000, -0.0021349700000000, -0.0007213500000000 ] - [ -0.0043037300000000, -0.0003650400000000, 0.0002255900000000 ] - [ -0.0014511400000000, -0.0017446000000000, -0.0004971700000000 ] - [ -0.0015395200000000, -0.0044282600000000, 0.0003103400000000 ] - [ -0.0015792400000000, -0.0023810700000000, -0.0006551900000000 ] - [ -0.0216074500000000, -0.0426702700000000, 0.0378831800000000 ] - [ 0.0014626000000000, 0.0021799800000000, -0.0002006300000000 ] - [ 0.0015427000000000, 0.0072679700000000, 0.0005094700000000 ] - [ 0.0014924200000000, 0.0023037500000000, -0.0001689400000000 ] - [ 0.0011538600000000, -0.0026153100000000, -0.0005455800000000 ] - [ 0.0012138300000000, -0.0023751800000000, 0.0002628100000000 ] - [ 0.0037036100000000, -0.0014759900000000, -0.0002002500000000 ] - [ 0.0010772700000000, -0.0020658000000000, -0.0000592500000000 ] - [ -0.0007583700000000, 0.0025331800000000, -0.0002230900000000 ] - [ -0.0031122400000000, 0.0035686100000000, -0.0017879400000000 ] - [ -0.0014532900000000, 0.0020223000000000, -0.0001372500000000 ] - [ -0.0002334600000000, 0.0006006800000000, 0.0032877400000000 ] - [ 0.0009004300000000, 0.0008340600000000, 0.0003204200000000 ] - [ 0.0002213800000000, 0.0002324800000000, 0.0005315900000000 ] - [ 0.0001359800000000, -0.0006877000000000, 0.0003914000000000 ] - [ 0.0003010600000000, 0.0000667300000000, 0.0005433400000000 ] - [ -0.0002202400000000, 0.0011666200000000, 0.0019740800000000 ] - [ 0.0002451200000000, -0.0014143300000000, 0.0011816000000000 ] - [ 0.0052084300000000, -0.0504549500000000, 0.0307574600000000 ] - [ 0.0002213300000000, -0.0014971500000000, 0.0011666400000000 ] - [ 0.0005198500000000, 0.0017083000000000, 0.0011301500000000 ] - [ 0.0000180100000000, 0.0015835200000000, 0.0011931500000000 ] - [ 0.0004092100000000, 0.0011470500000000, 0.0010548800000000 ] - [ 0.0000706800000000, 0.0014224400000000, 0.0011584400000000 ] - [ -0.0000569800000000, 0.0009199400000000, -0.0004832300000000 ] - [ -0.0001487400000000, 0.0014510200000000, -0.0013226500000000 ] - [ -0.0010512600000000, 0.0018449200000000, -0.0011774500000000 ] - [ -0.0000144700000000, 0.0015902500000000, -0.0012808000000000 ] - [ -0.0001060400000000, -0.0015553000000000, -0.0014161800000000 ] - [ -0.0006379200000000, -0.0018860700000000, -0.0015391900000000 ] - [ -0.0002218000000000, -0.0015143300000000, -0.0013473200000000 ] - [ -0.0004306200000000, -0.0010800300000000, -0.0011464900000000 ] - [ -0.0001972700000000, -0.0012003700000000, -0.0003978600000000 ] - [ -0.0004477300000000, 0.0001188700000000, -0.0008102700000000 ] - [ -0.0034200300000000, 0.0015444200000000, -0.0084788700000000 ] - [ -0.0004178200000000, 0.0002096900000000, -0.0007658000000000 ] - [ -0.0000247800000000, -0.0004919800000000, -0.0007849000000000 ] - [ -0.0003755100000000, -0.0004841700000000, -0.0007023400000000 ] - [ -0.0002363700000000, 0.0001300800000000, -0.0007168400000000 ] - [ -0.0003843100000000, 0.0002074900000000, -0.0005980000000000 ] - [ 0.0028951700000000, 0.0020159300000000, 0.0021992100000000 ] - [ 0.0002443100000000, -0.0000452700000000, 0.0007609500000000 ] - [ 0.0003625900000000, -0.0014061700000000, 0.0012084200000000 ] - [ 0.0004961600000000, -0.0002872600000000, 0.0005645900000000 ] - [ -0.0024011800000000, 0.0019911400000000, -0.0044413000000000 ] - [ -0.0010042400000000, -0.0009954200000000, -0.0005154900000000 ] - [ -0.0010990600000000, -0.0025520800000000, 0.0007249800000000 ] - [ -0.0009717400000000, -0.0011208700000000, -0.0005176600000000 ] - [ 0.0011212200000000, -0.0011364100000000, 0.0004322900000000 ] - [ 0.0007160700000000, -0.0020606900000000, 0.0009624900000000 ] - [ 0.0009796700000000, -0.0009721000000000, 0.0004139400000000 ] - [ 0.0013605000000000, 0.0006691000000000, 0.0006655500000000 ] - [ 0.0010172100000000, 0.0009052200000000, 0.0004093200000000 ] - [ 0.0015310700000000, 0.0005048900000000, 0.0000712300000000 ] - [ 0.0008800900000000, 0.0011738400000000, -0.0000748200000000 ] - [ 0.0012064000000000, 0.0012482400000000, 0.0001204900000000 ] - [ -0.0010952800000000, 0.0013795800000000, -0.0006481000000000 ] - [ -0.0010779200000000, 0.0012711800000000, -0.0003297300000000 ] - [ -0.0008578300000000, 0.0006010300000000, -0.0002322100000000 ] - [ -0.0011502400000000, 0.0008706900000000, -0.0004096900000000 ]- atom: 17 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ -0.0044198400000000, -0.0185691900000000, 0.0052595200000000 ] - [ -0.0003922800000000, -0.0021106000000000, 0.0003240100000000 ] - [ 0.0010782000000000, -0.0006353100000000, -0.0018582000000000 ] - [ -0.0004163100000000, -0.0020149800000000, 0.0003697700000000 ] - [ -0.0005083200000000, -0.0022554500000000, -0.0002790700000000 ] - [ 0.0001826400000000, -0.0019741400000000, -0.0017401900000000 ] - [ -0.0008681000000000, -0.0015474300000000, -0.0003030700000000 ] - [ 0.0005066600000000, -0.0020281700000000, -0.0022681400000000 ] - [ 0.0016357800000000, 0.0013544100000000, -0.0004239700000000 ] - [ -0.0000199500000000, 0.0017447400000000, 0.0010371400000000 ] - [ 0.0017931100000000, 0.0030639500000000, 0.0004364500000000 ] - [ -0.0001378700000000, 0.0017163100000000, 0.0007614800000000 ] - [ -0.0002996200000000, 0.0022651900000000, 0.0022330300000000 ] - [ 0.0004495100000000, 0.0016969700000000, 0.0004596200000000 ] - [ -0.0004433400000000, 0.0016790200000000, 0.0013883100000000 ] - [ 0.0003292600000000, 0.0019677400000000, 0.0002707600000000 ] - [ 0.1300415400000000, 0.0763835100000000, -0.1955482400000000 ] - [ -0.0021727300000000, -0.0010255600000000, 0.0024338200000000 ] - [ -0.0003333700000000, -0.0006845300000000, -0.0014038100000000 ] - [ -0.0022060400000000, -0.0010292500000000, 0.0025039000000000 ] - [ 0.0011609700000000, -0.0007906000000000, -0.0016718900000000 ] - [ 0.0032669400000000, -0.0018592800000000, -0.0035303700000000 ] - [ 0.0012646100000000, -0.0004822600000000, -0.0016072400000000 ] - [ 0.0032113800000000, -0.0008529000000000, -0.0035652800000000 ] - [ 0.0032120400000000, 0.0013361800000000, -0.0035324700000000 ] - [ 0.0011188800000000, 0.0005248100000000, -0.0011367300000000 ] - [ 0.0027870300000000, 0.0015751700000000, -0.0030682400000000 ] - [ 0.0002214900000000, 0.0005548400000000, -0.0006427300000000 ] - [ -0.0028792200000000, 0.0011247000000000, 0.0036092300000000 ] - [ -0.0014661100000000, 0.0006599000000000, 0.0019544200000000 ] - [ -0.0033001300000000, 0.0018678700000000, 0.0041814700000000 ] - [ -0.0014343900000000, 0.0008299900000000, 0.0020059800000000 ] - [ 0.0016076100000000, 0.0031575400000000, 0.0223648200000000 ] - [ 0.0004427000000000, -0.0001193700000000, -0.0013611200000000 ] - [ 0.0011549400000000, -0.0013202900000000, -0.0026574400000000 ] - [ 0.0005325800000000, -0.0001896300000000, -0.0013202600000000 ] - [ -0.0012856600000000, -0.0003448100000000, -0.0012670900000000 ] - [ -0.0004787200000000, -0.0002183300000000, -0.0016380400000000 ] - [ -0.0019931300000000, 0.0003247000000000, 0.0000937300000000 ] - [ -0.0002485200000000, 0.0002613400000000, -0.0014924700000000 ] - [ 0.0003081700000000, 0.0003043100000000, 0.0020234200000000 ] - [ -0.0008029700000000, 0.0007591100000000, 0.0027836400000000 ] - [ -0.0002087500000000, 0.0005446200000000, 0.0018516900000000 ] - [ -0.0005295500000000, 0.0006154700000000, 0.0027627300000000 ] - [ 0.0005633700000000, 0.0002446000000000, -0.0002853500000000 ] - [ 0.0007190700000000, 0.0000316400000000, -0.0014766400000000 ] - [ 0.0003096600000000, -0.0012086500000000, 0.0002241700000000 ] - [ 0.0008126700000000, 0.0001775000000000, -0.0015060700000000 ] - [ -0.0207130100000000, 0.0026897300000000, 0.0048317400000000 ] - [ -0.0008991700000000, 0.0004230100000000, -0.0021695500000000 ] - [ -0.0002742700000000, -0.0005069400000000, -0.0021116300000000 ] - [ -0.0009542700000000, 0.0006185400000000, -0.0022497600000000 ] - [ -0.0007934800000000, -0.0007963500000000, 0.0015783700000000 ] - [ 0.0006715100000000, 0.0001247600000000, 0.0012563200000000 ] - [ -0.0000962900000000, 0.0006829600000000, 0.0019021800000000 ] - [ 0.0001978500000000, 0.0002415000000000, 0.0011425400000000 ] - [ 0.0037347700000000, -0.0037440500000000, 0.0051722000000000 ] - [ 0.0005874800000000, -0.0003313700000000, 0.0022109000000000 ] - [ 0.0012203200000000, -0.0002136700000000, 0.0026465400000000 ] - [ 0.0001956800000000, -0.0003283100000000, 0.0025661300000000 ] - [ -0.0011194100000000, -0.0001314200000000, 0.0010922300000000 ] - [ -0.0007638800000000, 0.0021093700000000, -0.0014612200000000 ] - [ -0.0009969500000000, 0.0000203100000000, 0.0011240700000000 ] - [ -0.0030258000000000, -0.0012905400000000, -0.0013052200000000 ] - [ -0.0063391800000000, -0.0014339100000000, 0.0005890300000000 ] - [ -0.0013590100000000, -0.0018821600000000, -0.0019660200000000 ] - [ -0.0033398700000000, -0.0034855500000000, 0.0002184600000000 ] - [ -0.0009082000000000, -0.0019322300000000, -0.0026034300000000 ] - [ -0.1048843900000000, -0.0428092900000000, 0.1521011000000000 ] - [ 0.0020277400000000, 0.0024371400000000, -0.0001728900000000 ] - [ -0.0006861600000000, 0.0022538300000000, 0.0036431300000000 ] - [ 0.0021841900000000, 0.0023159400000000, -0.0002408300000000 ] - [ 0.0023309400000000, -0.0025674300000000, -0.0019370700000000 ] - [ 0.0008316500000000, -0.0019016000000000, 0.0002490700000000 ] - [ 0.0033362400000000, -0.0017466900000000, -0.0028222700000000 ] - [ 0.0005801600000000, -0.0023118300000000, 0.0003350800000000 ] - [ 0.0004689800000000, 0.0026862000000000, -0.0001649700000000 ] - [ -0.0022801400000000, 0.0027001500000000, 0.0037374100000000 ] - [ -0.0000401900000000, 0.0015898300000000, -0.0002713100000000 ] - [ -0.0021824300000000, 0.0013980500000000, 0.0038366600000000 ] - [ 0.0009169700000000, 0.0004901700000000, -0.0003435300000000 ] - [ 0.0002530200000000, 0.0002205500000000, 0.0003867000000000 ] - [ 0.0001772100000000, -0.0004098000000000, -0.0003198600000000 ] - [ 0.0004115800000000, -0.0001907300000000, -0.0000137900000000 ] - [ -0.0010566400000000, 0.0000955400000000, 0.0050319800000000 ] - [ 0.0004925100000000, -0.0014077500000000, 0.0012286200000000 ] - [ 0.0011657200000000, -0.0158587000000000, 0.0170399000000000 ] - [ 0.0004597800000000, -0.0014423200000000, 0.0011913600000000 ] - [ 0.0007656600000000, 0.0015533500000000, 0.0007250500000000 ] - [ -0.0001418900000000, 0.0016584800000000, 0.0012374200000000 ] - [ 0.0003352600000000, 0.0006716900000000, 0.0001471300000000 ] - [ -0.0001292800000000, 0.0014693600000000, 0.0011796900000000 ] - [ -0.0006217900000000, 0.0011650300000000, -0.0002601100000000 ] - [ 0.0008885900000000, 0.0010930000000000, -0.0020800700000000 ] - [ -0.0013057400000000, 0.0012309500000000, -0.0000108700000000 ] - [ 0.0002872700000000, 0.0016763200000000, -0.0015361600000000 ] - [ 0.0002563100000000, -0.0015189800000000, -0.0015221700000000 ] - [ -0.0035840900000000, -0.0002578000000000, -0.0026092100000000 ] - [ -0.0000650000000000, -0.0017244300000000, -0.0016108100000000 ] - [ -0.0008300400000000, -0.0015321800000000, -0.0009787900000000 ] - [ -0.0001748900000000, 0.0004304300000000, -0.0014782900000000 ] - [ -0.0003818700000000, 0.0001522500000000, -0.0010084800000000 ] - [ -0.0018521400000000, -0.0007283500000000, -0.0069514700000000 ] - [ -0.0003384800000000, 0.0001494800000000, -0.0009682000000000 ] - [ 0.0028302200000000, 0.0018558100000000, -0.0037695300000000 ] - [ -0.0003028800000000, -0.0000966300000000, -0.0001876100000000 ] - [ -0.0002467900000000, -0.0003108400000000, -0.0008662300000000 ] - [ -0.0003207500000000, -0.0000600600000000, -0.0003432200000000 ] - [ 0.0022153400000000, 0.0017008800000000, 0.0027556900000000 ] - [ 0.0003837100000000, -0.0002401000000000, 0.0011985300000000 ] - [ 0.0021345300000000, -0.0057557600000000, 0.0039512900000000 ] - [ 0.0006886100000000, -0.0001892800000000, 0.0009838200000000 ] - [ -0.0021902400000000, 0.0016357700000000, -0.0030601600000000 ] - [ -0.0008773300000000, -0.0010008300000000, -0.0004557300000000 ] - [ -0.0008574300000000, -0.0076373100000000, -0.0021243600000000 ] - [ -0.0008503700000000, -0.0011427900000000, -0.0004679300000000 ] - [ 0.0013583100000000, -0.0009988600000000, 0.0007174600000000 ] - [ -0.0005281800000000, -0.0028535400000000, 0.0027245700000000 ] - [ 0.0011459900000000, -0.0010812000000000, 0.0005101000000000 ] - [ 0.0012589500000000, -0.0001548500000000, 0.0011105600000000 ] - [ 0.0009058700000000, 0.0010331900000000, 0.0000286000000000 ] - [ 0.0015467400000000, 0.0008752900000000, -0.0009009700000000 ] - [ 0.0008297800000000, 0.0009802000000000, -0.0001791800000000 ] - [ 0.0016592600000000, 0.0009190200000000, -0.0010520600000000 ] - [ -0.0007390100000000, 0.0010759200000000, -0.0010224100000000 ] - [ -0.0011964500000000, 0.0011386600000000, -0.0002723500000000 ] - [ -0.0021747700000000, 0.0019187200000000, -0.0019084600000000 ] - [ -0.0011785000000000, 0.0010196300000000, -0.0003524000000000 ]- atom: 17 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ 0.0044474200000000, 0.0150395400000000, -0.0046545500000000 ] - [ 0.0003163300000000, -0.0017857900000000, 0.0004071600000000 ] - [ -0.0011729800000000, -0.0032315700000000, 0.0026196900000000 ] - [ 0.0003402300000000, -0.0018814700000000, 0.0003613800000000 ] - [ 0.0005814700000000, -0.0016415400000000, -0.0004505300000000 ] - [ -0.0001129800000000, -0.0019187800000000, 0.0010197200000000 ] - [ 0.0009459800000000, -0.0023547800000000, -0.0004266900000000 ] - [ -0.0004193800000000, -0.0018678000000000, 0.0015541100000000 ] - [ -0.0015624100000000, 0.0025364700000000, -0.0003101700000000 ] - [ 0.0000968300000000, 0.0021524700000000, -0.0017725500000000 ] - [ -0.0017259800000000, 0.0008298100000000, -0.0011745800000000 ] - [ 0.0002147000000000, 0.0021785800000000, -0.0014975600000000 ] - [ 0.0002328600000000, 0.0016345800000000, -0.0015053300000000 ] - [ -0.0005229100000000, 0.0022019300000000, 0.0002679500000000 ] - [ 0.0003765200000000, 0.0022174700000000, -0.0006611900000000 ] - [ -0.0004005400000000, 0.0019282400000000, 0.0004585300000000 ] - [ -0.1411065000000000, -0.0825068700000000, 0.2104672900000000 ] - [ -0.0015250600000000, -0.0007832900000000, 0.0020404900000000 ] - [ -0.0033704000000000, -0.0011115100000000, 0.0058842900000000 ] - [ -0.0014914100000000, -0.0007791600000000, 0.0019690900000000 ] - [ 0.0025415900000000, -0.0010193600000000, -0.0028069100000000 ] - [ 0.0004252700000000, 0.0000564700000000, -0.0009362700000000 ] - [ 0.0024369900000000, -0.0013290500000000, -0.0028714600000000 ] - [ 0.0004825200000000, -0.0009535300000000, -0.0009001700000000 ] - [ 0.0004846200000000, 0.0004689400000000, -0.0009388100000000 ] - [ 0.0025826900000000, 0.0012846200000000, -0.0033403000000000 ] - [ 0.0009068800000000, 0.0002305800000000, -0.0014078500000000 ] - [ 0.0034762800000000, 0.0012553900000000, -0.0038349400000000 ] - [ -0.0008145400000000, 0.0006834300000000, 0.0008620900000000 ] - [ -0.0022355200000000, 0.0011505100000000, 0.0025231700000000 ] - [ -0.0003900800000000, -0.0000628600000000, 0.0002873800000000 ] - [ -0.0022677500000000, 0.0009799800000000, 0.0024720400000000 ] - [ -0.0003253500000000, -0.0035008700000000, -0.0255773900000000 ] - [ 0.0009011100000000, -0.0001584500000000, -0.0013271400000000 ] - [ 0.0001878000000000, 0.0010618600000000, -0.0000175600000000 ] - [ 0.0008106900000000, -0.0000882900000000, -0.0013687900000000 ] - [ 0.0000492000000000, -0.0001803200000000, -0.0025332900000000 ] - [ -0.0007659300000000, -0.0003028800000000, -0.0021540900000000 ] - [ 0.0007657200000000, -0.0008489200000000, -0.0039028000000000 ] - [ -0.0009977500000000, -0.0007874300000000, -0.0023017700000000 ] - [ -0.0016527000000000, -0.0000278600000000, 0.0006619600000000 ] - [ -0.0005397200000000, -0.0004889500000000, -0.0001046700000000 ] - [ -0.0011365400000000, -0.0002703200000000, 0.0008299700000000 ] - [ -0.0008129800000000, -0.0003399900000000, -0.0000779700000000 ] - [ 0.0007843000000000, 0.0000358000000000, -0.0024056400000000 ] - [ 0.0006228600000000, 0.0002460400000000, -0.0012114200000000 ] - [ 0.0010407700000000, 0.0014753900000000, -0.0029094700000000 ] - [ 0.0005285800000000, 0.0000999600000000, -0.0011825000000000 ] - [ 0.0199420600000000, -0.0022048800000000, -0.0087743500000000 ] - [ -0.0003441000000000, 0.0000984700000000, -0.0016227200000000 ] - [ -0.0009721400000000, 0.0010425900000000, -0.0016802100000000 ] - [ -0.0002899700000000, -0.0000940300000000, -0.0015442500000000 ] - [ 0.0020459800000000, 0.0013273600000000, 0.0022149500000000 ] - [ 0.0005747300000000, 0.0003969400000000, 0.0025374300000000 ] - [ 0.0013420600000000, -0.0001644600000000, 0.0018926600000000 ] - [ 0.0010525700000000, 0.0002840900000000, 0.0026540100000000 ] - [ -0.0024937200000000, 0.0032045600000000, -0.0013700700000000 ] - [ 0.0006585000000000, -0.0001916400000000, 0.0015799500000000 ] - [ 0.0000254900000000, -0.0003125700000000, 0.0011461100000000 ] - [ 0.0010462800000000, -0.0001923900000000, 0.0012245800000000 ] - [ -0.0002219500000000, -0.0001455800000000, 0.0015959200000000 ] - [ -0.0005662300000000, -0.0023914300000000, 0.0041510300000000 ] - [ -0.0003451800000000, -0.0002984700000000, 0.0015650300000000 ] - [ 0.0016983800000000, 0.0010258000000000, 0.0039918400000000 ] - [ 0.0034249500000000, -0.0030250800000000, -0.0005902200000000 ] - [ -0.0015632100000000, -0.0025769300000000, 0.0019731500000000 ] - [ 0.0004201800000000, -0.0009657900000000, -0.0002115200000000 ] - [ -0.0020147800000000, -0.0025268900000000, 0.0026075900000000 ] - [ 0.1148181600000000, 0.0516389200000000, -0.1619901300000000 ] - [ 0.0008939300000000, 0.0020218800000000, 0.0001746600000000 ] - [ 0.0036103700000000, 0.0021717700000000, -0.0036501500000000 ] - [ 0.0007390000000000, 0.0021427200000000, 0.0002432600000000 ] - [ 0.0005845900000000, -0.0018952700000000, 0.0019418700000000 ] - [ 0.0020943800000000, -0.0025602300000000, -0.0002508600000000 ] - [ -0.0004339100000000, -0.0027183200000000, 0.0028233500000000 ] - [ 0.0023483500000000, -0.0021466800000000, -0.0003372300000000 ] - [ -0.0034002300000000, 0.0017710900000000, 0.0001687200000000 ] - [ -0.0006443900000000, 0.0017603800000000, -0.0037605400000000 ] - [ -0.0028863700000000, 0.0028758000000000, 0.0002741100000000 ] - [ -0.0007556500000000, 0.0030459700000000, -0.0038657100000000 ] - [ -0.0001846100000000, -0.0001666300000000, 0.0017016800000000 ] - [ 0.0004781300000000, 0.0001006700000000, 0.0009706900000000 ] - [ 0.0005542300000000, 0.0007372700000000, 0.0016814200000000 ] - [ 0.0003173500000000, 0.0005144500000000, 0.0013716700000000 ] - [ 0.0014798700000000, -0.0030195900000000, -0.0025890200000000 ] - [ -0.0000802400000000, -0.0015466600000000, 0.0012309500000000 ] - [ -0.0008266300000000, 0.0125664500000000, -0.0144685000000000 ] - [ -0.0000478600000000, -0.0015117100000000, 0.0012681300000000 ] - [ -0.0003557800000000, 0.0014018700000000, 0.0017363200000000 ] - [ 0.0005553700000000, 0.0012950500000000, 0.0012211000000000 ] - [ 0.0000755200000000, 0.0022846600000000, 0.0023118100000000 ] - [ 0.0005438500000000, 0.0014845300000000, 0.0012796900000000 ] - [ 0.0002210300000000, 0.0017950300000000, -0.0021985400000000 ] - [ -0.0012922800000000, 0.0018541200000000, -0.0003843700000000 ] - [ 0.0008916500000000, 0.0017215300000000, -0.0024511600000000 ] - [ -0.0007015600000000, 0.0012780500000000, -0.0009229100000000 ] - [ -0.0006704800000000, -0.0014344600000000, -0.0009337500000000 ] - [ 0.0032060400000000, -0.0027082100000000, 0.0001572300000000 ] - [ -0.0003474300000000, -0.0012286000000000, -0.0008458200000000 ] - [ 0.0004219900000000, -0.0014229600000000, -0.0014830900000000 ] - [ -0.0005536900000000, -0.0001150500000000, 0.0001262900000000 ] - [ -0.0003474200000000, 0.0001686500000000, -0.0003478800000000 ] - [ 0.0011648200000000, 0.0010052200000000, 0.0056451900000000 ] - [ -0.0003913100000000, 0.0001733000000000, -0.0003877700000000 ] - [ -0.0035849100000000, -0.0021976700000000, 0.0024552800000000 ] - [ -0.0004299800000000, -0.0002226900000000, -0.0011726500000000 ] - [ -0.0004828400000000, -0.0000106400000000, -0.0004906900000000 ] - [ -0.0004109600000000, -0.0002636700000000, -0.0010153700000000 ] - [ -0.0014997500000000, -0.0020357100000000, -0.0014159400000000 ] - [ 0.0003443000000000, -0.0000818400000000, 0.0001597400000000 ] - [ -0.0013983500000000, 0.0054726300000000, -0.0026252200000000 ] - [ 0.0000420600000000, -0.0001310500000000, 0.0003757000000000 ] - [ 0.0001630300000000, -0.0037465000000000, 0.0022367600000000 ] - [ -0.0011616400000000, -0.0010958800000000, -0.0003942200000000 ] - [ -0.0011837100000000, 0.0055984500000000, 0.0012679100000000 ] - [ -0.0011887500000000, -0.0009532700000000, -0.0003822100000000 ] - [ 0.0006788000000000, -0.0010981300000000, 0.0001318800000000 ] - [ 0.0024055500000000, 0.0007761200000000, -0.0018375600000000 ] - [ 0.0008930100000000, -0.0010150000000000, 0.0003408600000000 ] - [ 0.0007805000000000, -0.0019492000000000, -0.0002602100000000 ] - [ 0.0011335700000000, 0.0010635100000000, 0.0008247200000000 ] - [ 0.0004879900000000, 0.0012169100000000, 0.0017574000000000 ] - [ 0.0012103000000000, 0.0011155800000000, 0.0010333900000000 ] - [ 0.0003763000000000, 0.0011772500000000, 0.0019085200000000 ] - [ -0.0013015500000000, 0.0010206300000000, 0.0001763500000000 ] - [ -0.0008415800000000, 0.0009574800000000, -0.0005799500000000 ] - [ 0.0000966200000000, 0.0001746600000000, 0.0010817000000000 ] - [ -0.0008575000000000, 0.0010769200000000, -0.0004997600000000 ]- atom: 33 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ -0.0036465400000000, 0.0035542300000000, 0.0029091500000000 ] - [ 0.0001279900000000, -0.0019982600000000, 0.0004467700000000 ] - [ -0.0009530900000000, -0.0032579500000000, 0.0002066200000000 ] - [ 0.0000986700000000, -0.0019308200000000, 0.0004508100000000 ] - [ 0.0002306100000000, -0.0017109300000000, -0.0003354500000000 ] - [ 0.0002441700000000, -0.0027019700000000, -0.0010468700000000 ] - [ 0.0006869100000000, -0.0022358100000000, -0.0001633900000000 ] - [ 0.0041239100000000, -0.0004397200000000, -0.0019806400000000 ] - [ -0.0000831100000000, 0.0018648300000000, 0.0001469400000000 ] - [ -0.0000310700000000, 0.0021244000000000, -0.0008033700000000 ] - [ -0.0000485600000000, 0.0019984400000000, 0.0001072900000000 ] - [ -0.0000686800000000, 0.0022142000000000, -0.0006821200000000 ] - [ 0.0000006400000000, 0.0020613600000000, -0.0001768900000000 ] - [ 0.0009348200000000, 0.0012942600000000, 0.0015949600000000 ] - [ -0.0000098200000000, 0.0018225900000000, 0.0000638900000000 ] - [ 0.0002668600000000, 0.0022728000000000, 0.0007401100000000 ] - [ -0.0081169200000000, -0.0014883700000000, -0.0006452200000000 ] - [ -0.0015101800000000, -0.0009227700000000, 0.0021816300000000 ] - [ -0.0023869100000000, -0.0009004400000000, 0.0024715300000000 ] - [ -0.0016063000000000, -0.0009345500000000, 0.0022281600000000 ] - [ 0.0022533200000000, -0.0008536500000000, -0.0023690000000000 ] - [ 0.0035196200000000, -0.0047348300000000, -0.0039566400000000 ] - [ 0.0022939000000000, -0.0010809900000000, -0.0024886000000000 ] - [ 0.0027899300000000, 0.0013560800000000, -0.0017620600000000 ] - [ 0.0016228200000000, 0.0003144600000000, -0.0012174900000000 ] - [ 0.0018149800000000, 0.0010208700000000, -0.0024156900000000 ] - [ 0.0018553000000000, 0.0008028800000000, -0.0016838600000000 ] - [ 0.0015772700000000, 0.0009727000000000, -0.0022472700000000 ] - [ -0.0019993600000000, 0.0009953300000000, 0.0020144500000000 ] - [ -0.0015104700000000, 0.0006866600000000, 0.0025100200000000 ] - [ -0.0019407700000000, 0.0003317100000000, 0.0017458000000000 ] - [ -0.0015810100000000, 0.0011986500000000, 0.0025792100000000 ] - [ -0.0774227600000000, -0.0091429200000000, -0.0818496600000000 ] - [ 0.0010362600000000, -0.0001112300000000, -0.0011379700000000 ] - [ 0.0001730900000000, -0.0003252400000000, -0.0018085700000000 ] - [ 0.0008588100000000, -0.0000992200000000, -0.0012310100000000 ] - [ -0.0007748400000000, -0.0002014600000000, -0.0018693500000000 ] - [ -0.0003450300000000, -0.0006767600000000, -0.0012558600000000 ] - [ -0.0007901500000000, -0.0003224400000000, -0.0019485100000000 ] - [ 0.0003808300000000, 0.0012181900000000, -0.0007121900000000 ] - [ -0.0004332500000000, 0.0003059100000000, 0.0018874400000000 ] - [ -0.0006877400000000, 0.0001808700000000, 0.0010902300000000 ] - [ -0.0002010200000000, 0.0002384800000000, 0.0019596800000000 ] - [ -0.0011888500000000, 0.0000510400000000, 0.0010919400000000 ] - [ 0.0005222600000000, 0.0002921300000000, -0.0017333500000000 ] - [ 0.0012162600000000, -0.0003570300000000, -0.0003863700000000 ] - [ 0.0005414100000000, 0.0002900800000000, -0.0017306000000000 ] - [ 0.0013851600000000, 0.0000060200000000, -0.0003907200000000 ] - [ 0.0147978500000000, -0.0018853100000000, 0.0135749300000000 ] - [ -0.0000395700000000, 0.0002964700000000, -0.0021871500000000 ] - [ -0.0009249900000000, 0.0004214600000000, -0.0022893900000000 ] - [ -0.0002996900000000, 0.0002569400000000, -0.0019672200000000 ] - [ 0.0013762700000000, 0.0008502300000000, 0.0019570600000000 ] - [ 0.0010236200000000, 0.0000364400000000, 0.0014435200000000 ] - [ 0.0012344900000000, -0.0002244200000000, 0.0015983600000000 ] - [ 0.0014928400000000, 0.0010987000000000, 0.0017966000000000 ] - [ 0.0005764600000000, -0.0001978600000000, 0.0020060200000000 ] - [ 0.0003086600000000, -0.0002383400000000, 0.0019885500000000 ] - [ 0.0008320200000000, -0.0003009900000000, 0.0019560500000000 ] - [ -0.0003302300000000, -0.0004536900000000, 0.0026356200000000 ] - [ -0.0003127500000000, -0.0001825400000000, 0.0016425600000000 ] - [ -0.0010647400000000, -0.0002227100000000, 0.0001950800000000 ] - [ -0.0003130300000000, -0.0003157100000000, 0.0017055100000000 ] - [ -0.0010627100000000, 0.0007094800000000, 0.0001442200000000 ] - [ -0.0010975600000000, -0.0023157600000000, -0.0010853900000000 ] - [ -0.0011163500000000, -0.0023598300000000, 0.0004055700000000 ] - [ -0.0015897800000000, -0.0024035800000000, -0.0008584500000000 ] - [ -0.0005069200000000, -0.0026735100000000, 0.0003699600000000 ] - [ 0.0600463200000000, 0.0224631400000000, 0.0668700400000000 ] - [ 0.0007585700000000, 0.0022985300000000, -0.0000944600000000 ] - [ 0.0022127900000000, 0.0027425500000000, 0.0006755000000000 ] - [ 0.0010490800000000, 0.0021910200000000, -0.0000744100000000 ] - [ 0.0016354800000000, -0.0024001100000000, 0.0004694100000000 ] - [ 0.0006209100000000, -0.0010463000000000, -0.0012252500000000 ] - [ 0.0014270600000000, -0.0021641800000000, 0.0006542500000000 ] - [ -0.0000856500000000, -0.0025812200000000, -0.0009314900000000 ] - [ -0.0025894100000000, 0.0018702500000000, -0.0001557700000000 ] - [ -0.0029322500000000, 0.0032151900000000, 0.0031951600000000 ] - [ -0.0024961500000000, 0.0026995400000000, -0.0000692900000000 ] - [ -0.0031774500000000, -0.0013411200000000, 0.0013375400000000 ] - [ 0.0003792200000000, 0.0001255300000000, 0.0006629800000000 ] - [ 0.0004124000000000, 0.0004950800000000, 0.0004500700000000 ] - [ 0.0004639500000000, 0.0002390000000000, 0.0008380500000000 ] - [ 0.0011382600000000, -0.0014466400000000, -0.0006584300000000 ] - [ 0.0010656500000000, -0.0018054800000000, 0.0006270900000000 ] - [ -0.0000134400000000, -0.0014580600000000, 0.0010943700000000 ] - [ 0.0008272700000000, -0.0017116900000000, 0.0014120500000000 ] - [ -0.0000478700000000, -0.0014729000000000, 0.0011000900000000 ] - [ 0.0002649600000000, 0.0014242500000000, 0.0013657600000000 ] - [ -0.0000891100000000, 0.0016365700000000, 0.0010736000000000 ] - [ 0.0009836400000000, 0.0020830000000000, 0.0018802800000000 ] - [ -0.0002794000000000, 0.0011733200000000, 0.0007652100000000 ] - [ -0.0005064600000000, 0.0014677400000000, -0.0020272100000000 ] - [ -0.0001249000000000, 0.0015317600000000, -0.0011246600000000 ] - [ -0.0004804200000000, 0.0016498900000000, -0.0025671600000000 ] - [ -0.0001267200000000, 0.0014311700000000, -0.0010839300000000 ] - [ -0.0005716100000000, -0.0015323600000000, -0.0012726100000000 ] - [ 0.0048051200000000, -0.0001279100000000, 0.0020726800000000 ] - [ -0.0003885900000000, -0.0013751700000000, -0.0011657800000000 ] - [ 0.0004917900000000, -0.0022070300000000, -0.0014628500000000 ] - [ -0.0003662000000000, 0.0002560000000000, -0.0007342900000000 ] - [ -0.0002972200000000, 0.0004187800000000, -0.0009905600000000 ] - [ -0.0002967500000000, 0.0001432500000000, -0.0006861300000000 ] - [ -0.0001184600000000, 0.0000344900000000, -0.0009899900000000 ] - [ -0.0024966100000000, -0.0014562900000000, 0.0012209700000000 ] - [ -0.0012306800000000, 0.0001877500000000, -0.0005977500000000 ] - [ -0.0003186000000000, 0.0000613900000000, -0.0003205600000000 ] - [ -0.0006846900000000, -0.0004760900000000, -0.0008375000000000 ] - [ -0.0000286700000000, -0.0008630000000000, 0.0004524600000000 ] - [ 0.0001443000000000, -0.0000683500000000, 0.0008958900000000 ] - [ -0.0003802900000000, 0.0052346300000000, -0.0007744300000000 ] - [ 0.0000808200000000, -0.0002096500000000, 0.0009624800000000 ] - [ -0.0002211200000000, -0.0011883600000000, 0.0003132700000000 ] - [ -0.0011686900000000, -0.0010525700000000, -0.0004217800000000 ] - [ 0.0064462900000000, -0.0153416900000000, -0.0060522800000000 ] - [ -0.0012750800000000, -0.0010489000000000, -0.0004206300000000 ] - [ 0.0006970800000000, -0.0010936000000000, 0.0001502200000000 ] - [ 0.0010881700000000, -0.0007151000000000, 0.0018917500000000 ] - [ 0.0008447400000000, -0.0009946600000000, 0.0003536800000000 ] - [ 0.0012486800000000, -0.0013495400000000, 0.0008912100000000 ] - [ 0.0007335700000000, 0.0011496900000000, 0.0002161200000000 ] - [ 0.0011132700000000, 0.0012650800000000, 0.0005430800000000 ] - [ 0.0008673100000000, 0.0010088200000000, 0.0002402500000000 ] - [ -0.0008188400000000, 0.0010783100000000, 0.0009774700000000 ] - [ -0.0009888400000000, 0.0009968100000000, -0.0001985100000000 ] - [ -0.0011697200000000, 0.0011545300000000, -0.0008679700000000 ] - [ -0.0010325900000000, 0.0009989200000000, -0.0001672800000000 ] - [ -0.0012475300000000, 0.0008647300000000, -0.0011099900000000 ]- atom: 33 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ 0.0035420100000000, -0.0074382400000000, -0.0021638800000000 ] - [ -0.0002044900000000, -0.0018983000000000, 0.0002863500000000 ] - [ 0.0008670600000000, -0.0006170900000000, 0.0005176500000000 ] - [ -0.0001751000000000, -0.0019662600000000, 0.0002821700000000 ] - [ -0.0001610800000000, -0.0021851900000000, -0.0003943100000000 ] - [ -0.0001754100000000, -0.0011873300000000, 0.0003264400000000 ] - [ -0.0006131400000000, -0.0016627400000000, -0.0005655100000000 ] - [ -0.0041185200000000, -0.0034737000000000, 0.0012847000000000 ] - [ 0.0001551500000000, 0.0020288400000000, -0.0008819800000000 ] - [ 0.0001094500000000, 0.0017746400000000, 0.0000736100000000 ] - [ 0.0001212100000000, 0.0018981500000000, -0.0008419300000000 ] - [ 0.0001468000000000, 0.0016784400000000, -0.0000459000000000 ] - [ -0.0000711000000000, 0.0018311200000000, 0.0009037400000000 ] - [ -0.0010110600000000, 0.0026077000000000, -0.0008722800000000 ] - [ -0.0000614500000000, 0.0020768300000000, 0.0006646200000000 ] - [ -0.0003388900000000, 0.0016217000000000, -0.0000113800000000 ] - [ 0.0044141000000000, -0.0003355700000000, 0.0050355900000000 ] - [ -0.0021895600000000, -0.0008858500000000, 0.0022949300000000 ] - [ -0.0013113500000000, -0.0009066100000000, 0.0020047500000000 ] - [ -0.0020942000000000, -0.0008745000000000, 0.0022490500000000 ] - [ 0.0014465500000000, -0.0009550300000000, -0.0021077400000000 ] - [ 0.0001602600000000, 0.0029834800000000, -0.0004956500000000 ] - [ 0.0014071300000000, -0.0007297800000000, -0.0019904200000000 ] - [ 0.0009077400000000, -0.0031886000000000, -0.0027231200000000 ] - [ 0.0020729100000000, 0.0014887300000000, -0.0032540300000000 ] - [ 0.0018846600000000, 0.0007869200000000, -0.0020577000000000 ] - [ 0.0018414500000000, 0.0010075700000000, -0.0027923400000000 ] - [ 0.0021255500000000, 0.0008352500000000, -0.0022309300000000 ] - [ -0.0017027900000000, 0.0008158800000000, 0.0024648200000000 ] - [ -0.0021914000000000, 0.0011244000000000, 0.0019660200000000 ] - [ -0.0017596500000000, 0.0014726800000000, 0.0027269600000000 ] - [ -0.0021218000000000, 0.0006084500000000, 0.0018976500000000 ] - [ 0.0793109800000000, 0.0080301700000000, 0.0776916700000000 ] - [ 0.0003053700000000, -0.0001656600000000, -0.0015501100000000 ] - [ 0.0011727300000000, 0.0000511600000000, -0.0008792100000000 ] - [ 0.0004829700000000, -0.0001781400000000, -0.0014577700000000 ] - [ -0.0004625600000000, -0.0003194500000000, -0.0019247300000000 ] - [ -0.0008993100000000, 0.0001564600000000, -0.0025371100000000 ] - [ -0.0004550700000000, -0.0002015800000000, -0.0018457400000000 ] - [ -0.0016302400000000, -0.0017549900000000, -0.0030881200000000 ] - [ -0.0009124400000000, -0.0000303500000000, 0.0007975200000000 ] - [ -0.0006540900000000, 0.0000974000000000, 0.0016063500000000 ] - [ -0.0011453400000000, 0.0000380100000000, 0.0007245900000000 ] - [ -0.0001538700000000, 0.0002263400000000, 0.0015983600000000 ] - [ 0.0008185700000000, -0.0000134000000000, -0.0009597300000000 ] - [ 0.0001229100000000, 0.0006360900000000, -0.0023070300000000 ] - [ 0.0008029400000000, -0.0000130600000000, -0.0009557200000000 ] - [ -0.0000444800000000, 0.0002712300000000, -0.0022995400000000 ] - [ -0.0157262500000000, 0.0023592300000000, -0.0170404900000000 ] - [ -0.0012058900000000, 0.0002252000000000, -0.0016027700000000 ] - [ -0.0003247100000000, 0.0001026100000000, -0.0015038600000000 ] - [ -0.0009466500000000, 0.0002646900000000, -0.0018235100000000 ] - [ -0.0001302800000000, -0.0003238900000000, 0.0018362800000000 ] - [ 0.0002199300000000, 0.0004880300000000, 0.0023522400000000 ] - [ 0.0000102000000000, 0.0007422100000000, 0.0021912000000000 ] - [ -0.0002503400000000, -0.0005819600000000, 0.0019948500000000 ] - [ 0.0006626500000000, -0.0003209700000000, 0.0017816000000000 ] - [ 0.0009412700000000, -0.0002854400000000, 0.0018037600000000 ] - [ 0.0004091300000000, -0.0002189200000000, 0.0018321800000000 ] - [ 0.0015799200000000, -0.0000681200000000, 0.0011538300000000 ] - [ -0.0010299200000000, -0.0000937200000000, 0.0010463600000000 ] - [ -0.0002747400000000, -0.0000561100000000, 0.0025013100000000 ] - [ -0.0010297800000000, 0.0000375900000000, 0.0009834700000000 ] - [ -0.0002732800000000, -0.0009906400000000, 0.0025525800000000 ] - [ -0.0018162700000000, -0.0021408500000000, 0.0010851000000000 ] - [ -0.0018147600000000, -0.0020998400000000, -0.0004130700000000 ] - [ -0.0013279200000000, -0.0020542500000000, 0.0008621800000000 ] - [ -0.0024231900000000, -0.0017810600000000, -0.0003708400000000 ] - [ -0.0573098100000000, -0.0173570600000000, -0.0654217900000000 ] - [ 0.0021647400000000, 0.0021598100000000, 0.0000938500000000 ] - [ 0.0007109500000000, 0.0017053600000000, -0.0006803800000000 ] - [ 0.0018744400000000, 0.0022684100000000, 0.0000744300000000 ] - [ 0.0012840900000000, -0.0020582700000000, -0.0004703200000000 ] - [ 0.0023029400000000, -0.0034201700000000, 0.0012297700000000 ] - [ 0.0014925400000000, -0.0022925700000000, -0.0006553900000000 ] - [ 0.0030165900000000, -0.0018740100000000, 0.0009318100000000 ] - [ -0.0003352800000000, 0.0025855100000000, 0.0001571600000000 ] - [ 0.0000148900000000, 0.0012434200000000, -0.0032186400000000 ] - [ -0.0004299400000000, 0.0017627500000000, 0.0000721400000000 ] - [ 0.0002554500000000, 0.0058271700000000, -0.0013385700000000 ] - [ 0.0003505800000000, 0.0001966100000000, 0.0006959000000000 ] - [ 0.0003164700000000, -0.0001746500000000, 0.0009075200000000 ] - [ 0.0002662700000000, 0.0000840900000000, 0.0005214500000000 ] - [ -0.0004264200000000, 0.0017721600000000, 0.0020014800000000 ] - [ -0.0006578500000000, -0.0011443600000000, 0.0018320500000000 ] - [ 0.0004250100000000, -0.0014956100000000, 0.0013643900000000 ] - [ -0.0004240600000000, -0.0012726400000000, 0.0010576600000000 ] - [ 0.0004592400000000, -0.0014810700000000, 0.0013585000000000 ] - [ 0.0001476500000000, 0.0015287300000000, 0.0010938100000000 ] - [ 0.0005019500000000, 0.0013165700000000, 0.0013855400000000 ] - [ -0.0005681400000000, 0.0008749800000000, 0.0005815600000000 ] - [ 0.0006936800000000, 0.0017827500000000, 0.0016958200000000 ] - [ 0.0000960600000000, 0.0014821400000000, -0.0004325100000000 ] - [ -0.0002883300000000, 0.0014227800000000, -0.0013348800000000 ] - [ 0.0000705000000000, 0.0013039200000000, 0.0001053300000000 ] - [ -0.0002861200000000, 0.0015233600000000, -0.0013763600000000 ] - [ 0.0001588000000000, -0.0014222100000000, -0.0011850300000000 ] - [ -0.0054750500000000, -0.0027470300000000, -0.0048026900000000 ] - [ -0.0000231300000000, -0.0015778300000000, -0.0012926200000000 ] - [ -0.0009092500000000, -0.0007451800000000, -0.0009968300000000 ] - [ -0.0003631400000000, 0.0000652900000000, -0.0006151000000000 ] - [ -0.0004345900000000, -0.0000974800000000, -0.0003662600000000 ] - [ -0.0004305800000000, 0.0001783400000000, -0.0006641500000000 ] - [ -0.0006153700000000, 0.0002890800000000, -0.0003660600000000 ] - [ 0.0017568200000000, 0.0011281800000000, -0.0025694200000000 ] - [ 0.0005051200000000, -0.0005131000000000, -0.0007605200000000 ] - [ -0.0004092500000000, -0.0003806400000000, -0.0010357900000000 ] - [ -0.0000445400000000, 0.0001550100000000, -0.0005195000000000 ] - [ 0.0007676800000000, 0.0005440600000000, 0.0009086800000000 ] - [ 0.0005862500000000, -0.0002541500000000, 0.0004590600000000 ] - [ 0.0011176300000000, -0.0055126200000000, 0.0021259900000000 ] - [ 0.0006499000000000, -0.0001116800000000, 0.0003922200000000 ] - [ -0.0018253100000000, -0.0009071600000000, -0.0011717400000000 ] - [ -0.0008701100000000, -0.0010442200000000, -0.0004297000000000 ] - [ -0.0087204700000000, 0.0133453900000000, 0.0052626900000000 ] - [ -0.0007630400000000, -0.0010472000000000, -0.0004308500000000 ] - [ 0.0013399500000000, -0.0010045800000000, 0.0007000600000000 ] - [ 0.0009369500000000, -0.0013814300000000, -0.0010490000000000 ] - [ 0.0011935300000000, -0.0011010000000000, 0.0004978300000000 ] - [ 0.0007876200000000, -0.0007471200000000, -0.0000433100000000 ] - [ 0.0013063600000000, 0.0009459000000000, 0.0006371800000000 ] - [ 0.0009264400000000, 0.0008315400000000, 0.0003057700000000 ] - [ 0.0011721300000000, 0.0010882000000000, 0.0006126300000000 ] - [ 0.0028677600000000, 0.0010125300000000, -0.0001656900000000 ] - [ -0.0010506200000000, 0.0010995800000000, -0.0006521800000000 ] - [ -0.0008686900000000, 0.0009424200000000, 0.0000180500000000 ] - [ -0.0010064900000000, 0.0010971200000000, -0.0006817300000000 ] - [ -0.0007906900000000, 0.0012318600000000, 0.0002606200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0095627900000000, 0.0172300400000000, 0.0167707700000000 ] - [ -0.0000216300000000, -0.0020109300000000, 0.0004417100000000 ] - [ -0.0011982000000000, 0.0052875700000000, -0.0037258600000000 ] - [ 0.0000296200000000, -0.0018997100000000, 0.0004716100000000 ] - [ -0.0001119700000000, -0.0017417300000000, -0.0005760500000000 ] - [ -0.0001398300000000, -0.0009092200000000, -0.0003803500000000 ] - [ 0.0000188300000000, -0.0019804400000000, -0.0004045600000000 ] - [ 0.0006752000000000, -0.0031829800000000, -0.0007911700000000 ] - [ 0.0001028900000000, 0.0021495400000000, 0.0000500400000000 ] - [ 0.0003343200000000, 0.0035042800000000, -0.0009012200000000 ] - [ 0.0000441600000000, 0.0017855500000000, -0.0001540900000000 ] - [ 0.0000813000000000, 0.0005604000000000, 0.0016922500000000 ] - [ -0.0001727600000000, 0.0017591500000000, 0.0004729800000000 ] - [ 0.0001291500000000, 0.0019468400000000, 0.0004995300000000 ] - [ -0.0002551000000000, 0.0021836600000000, 0.0005194300000000 ] - [ 0.0001444200000000, 0.0018922300000000, 0.0005950400000000 ] - [ -0.0030793500000000, -0.0082229000000000, 0.0053345800000000 ] - [ -0.0017836100000000, -0.0010010600000000, 0.0023043000000000 ] - [ -0.0012901400000000, 0.0015297200000000, 0.0011936300000000 ] - [ -0.0017549200000000, -0.0008925800000000, 0.0022373100000000 ] - [ 0.0019873700000000, -0.0008907500000000, -0.0023391400000000 ] - [ -0.0002226000000000, 0.0010839100000000, -0.0021756600000000 ] - [ 0.0018455300000000, -0.0009011900000000, -0.0022480900000000 ] - [ 0.0055725800000000, 0.0008681700000000, -0.0025247200000000 ] - [ 0.0018753100000000, 0.0010939200000000, -0.0020309000000000 ] - [ 0.0017162700000000, 0.0010241000000000, -0.0015878600000000 ] - [ 0.0017578100000000, 0.0003770600000000, -0.0018106200000000 ] - [ 0.0015442600000000, 0.0003493600000000, -0.0018689400000000 ] - [ -0.0015932400000000, 0.0011017300000000, 0.0022752900000000 ] - [ -0.0017996400000000, 0.0009859400000000, 0.0023964200000000 ] - [ -0.0033216500000000, 0.0007082800000000, 0.0028941200000000 ] - [ -0.0017236500000000, 0.0008666700000000, 0.0022707400000000 ] - [ -0.0085100500000000, -0.1058991000000000, -0.0845677900000000 ] - [ 0.0006974100000000, -0.0001204800000000, -0.0012849800000000 ] - [ 0.0004831900000000, 0.0028889600000000, -0.0013373000000000 ] - [ 0.0007109900000000, -0.0000711900000000, -0.0012518700000000 ] - [ -0.0008441000000000, -0.0002100500000000, -0.0016748100000000 ] - [ -0.0001652600000000, 0.0001574100000000, -0.0015018600000000 ] - [ -0.0013141800000000, -0.0003052800000000, -0.0015697800000000 ] - [ -0.0003964700000000, -0.0003263600000000, -0.0019220300000000 ] - [ -0.0005033000000000, 0.0002974400000000, 0.0016962500000000 ] - [ -0.0006247800000000, 0.0033867300000000, 0.0046106200000000 ] - [ -0.0005722700000000, 0.0002089800000000, 0.0016233900000000 ] - [ -0.0007585300000000, -0.0012241300000000, 0.0008675200000000 ] - [ 0.0005197600000000, 0.0001532500000000, -0.0013564600000000 ] - [ 0.0011675400000000, 0.0001225900000000, -0.0008401200000000 ] - [ 0.0005207100000000, 0.0000256100000000, -0.0009546100000000 ] - [ 0.0008037700000000, 0.0000392700000000, -0.0011443600000000 ] - [ -0.0000883500000000, -0.0067434000000000, -0.0031769100000000 ] - [ -0.0005067600000000, 0.0000865400000000, -0.0017933400000000 ] - [ -0.0015998100000000, 0.0031043400000000, -0.0024518700000000 ] - [ -0.0005361700000000, 0.0003429000000000, -0.0019557100000000 ] - [ 0.0009447600000000, 0.0000995000000000, 0.0014443000000000 ] - [ -0.0000821900000000, 0.0001604700000000, 0.0019833300000000 ] - [ 0.0006562700000000, 0.0001659700000000, 0.0017944600000000 ] - [ 0.0014001200000000, 0.0002554800000000, 0.0014839100000000 ] - [ 0.0006730100000000, -0.0002772700000000, 0.0021818200000000 ] - [ 0.0009713500000000, -0.0001326200000000, 0.0023295000000000 ] - [ 0.0006919200000000, -0.0005628100000000, 0.0022038300000000 ] - [ 0.0009305600000000, -0.0006622300000000, 0.0018496000000000 ] - [ -0.0004949100000000, -0.0000844200000000, 0.0013323900000000 ] - [ -0.0015216100000000, 0.0000343700000000, 0.0017587500000000 ] - [ -0.0006282200000000, -0.0000840000000000, 0.0012857600000000 ] - [ -0.0005880700000000, 0.0000383300000000, 0.0004592400000000 ] - [ -0.0016044300000000, -0.0025569500000000, -0.0003674900000000 ] - [ -0.0032260600000000, -0.0038429000000000, -0.0028514700000000 ] - [ -0.0014284000000000, -0.0021296400000000, -0.0005553800000000 ] - [ -0.0012862500000000, 0.0000311900000000, 0.0000184800000000 ] - [ 0.0195010500000000, 0.0495432600000000, 0.0462889900000000 ] - [ 0.0013534500000000, 0.0022908300000000, -0.0000869000000000 ] - [ 0.0013655300000000, -0.0042986700000000, -0.0001339000000000 ] - [ 0.0013313500000000, 0.0021461700000000, -0.0000681800000000 ] - [ 0.0019068400000000, -0.0019446300000000, 0.0001228000000000 ] - [ 0.0009364400000000, -0.0021734100000000, -0.0003850000000000 ] - [ 0.0021726700000000, -0.0026929200000000, -0.0010643000000000 ] - [ 0.0011524600000000, -0.0021563400000000, -0.0002346300000000 ] - [ -0.0017855200000000, 0.0018671400000000, 0.0001641500000000 ] - [ 0.0006426700000000, 0.0008134600000000, -0.0013361000000000 ] - [ -0.0013842100000000, 0.0023182200000000, 0.0000566000000000 ] - [ -0.0039179800000000, 0.0032713700000000, 0.0026798500000000 ] - [ 0.0004762400000000, 0.0000178000000000, 0.0005476300000000 ] - [ 0.0003071000000000, -0.0001732600000000, 0.0003904100000000 ] - [ 0.0005324100000000, 0.0003211200000000, 0.0005808300000000 ] - [ -0.0000024000000000, 0.0006994000000000, 0.0010244500000000 ] - [ 0.0014292600000000, -0.0034488700000000, -0.0009845600000000 ] - [ 0.0001066600000000, -0.0014904600000000, 0.0011606700000000 ] - [ 0.0004454700000000, 0.0001143200000000, 0.0024010500000000 ] - [ 0.0001252700000000, -0.0013957000000000, 0.0011150100000000 ] - [ 0.0003323100000000, 0.0007981700000000, 0.0014837500000000 ] - [ 0.0001043900000000, 0.0013727200000000, 0.0010541900000000 ] - [ 0.0006619000000000, 0.0023676100000000, 0.0014096200000000 ] - [ 0.0000883600000000, 0.0015512200000000, 0.0011984300000000 ] - [ -0.0001098600000000, 0.0019641800000000, -0.0016131500000000 ] - [ -0.0001263400000000, 0.0016655300000000, -0.0013214400000000 ] - [ -0.0003813100000000, 0.0012955000000000, -0.0013672600000000 ] - [ 0.0000224400000000, 0.0013698700000000, -0.0015617600000000 ] - [ -0.0002462700000000, -0.0014213000000000, -0.0011658400000000 ] - [ -0.0022566200000000, -0.0006203800000000, -0.0022815900000000 ] - [ -0.0001759500000000, -0.0014943400000000, -0.0012305000000000 ] - [ -0.0006932700000000, -0.0031289900000000, -0.0010614900000000 ] - [ -0.0004168500000000, 0.0004862400000000, -0.0010459400000000 ] - [ -0.0004374400000000, 0.0002195400000000, -0.0007972300000000 ] - [ -0.0003037700000000, -0.0000649300000000, -0.0010768200000000 ] - [ -0.0007504700000000, 0.0001531300000000, -0.0010359600000000 ] - [ -0.0009238800000000, 0.0002052900000000, -0.0001646400000000 ] - [ -0.0002675300000000, 0.0001634000000000, -0.0007443900000000 ] - [ -0.0001809400000000, -0.0002896200000000, -0.0002067100000000 ] - [ -0.0004055100000000, -0.0004826900000000, -0.0006371000000000 ] - [ -0.0027514200000000, -0.0027572500000000, -0.0006244400000000 ] - [ 0.0004777100000000, -0.0002845400000000, 0.0005348000000000 ] - [ 0.0010183700000000, 0.0009451300000000, 0.0013511900000000 ] - [ 0.0001806300000000, 0.0000195200000000, 0.0007040800000000 ] - [ -0.0001862700000000, -0.0043604300000000, 0.0016838300000000 ] - [ -0.0010306000000000, -0.0010930200000000, -0.0004775200000000 ] - [ -0.0172583900000000, 0.0437774500000000, 0.0284061600000000 ] - [ -0.0010183900000000, -0.0010462900000000, -0.0004954100000000 ] - [ 0.0008849200000000, -0.0010076900000000, 0.0004956300000000 ] - [ 0.0017189400000000, -0.0004862200000000, 0.0001667500000000 ] - [ 0.0009644200000000, -0.0011139900000000, 0.0005944100000000 ] - [ 0.0010799800000000, -0.0014686400000000, 0.0004993200000000 ] - [ 0.0009961600000000, 0.0010663000000000, 0.0002144700000000 ] - [ 0.0009446000000000, 0.0024148100000000, 0.0011726300000000 ] - [ 0.0009828000000000, 0.0010167200000000, 0.0002583800000000 ] - [ 0.0039063700000000, -0.0005321300000000, -0.0074576100000000 ] - [ -0.0007659600000000, 0.0009155900000000, -0.0006242100000000 ] - [ -0.0012209700000000, 0.0008793100000000, -0.0006286900000000 ] - [ -0.0008845900000000, 0.0012367300000000, -0.0006313500000000 ] - [ -0.0011111800000000, 0.0011184900000000, -0.0004810000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0094624300000000, -0.0208087700000000, -0.0157366700000000 ] - [ -0.0000548000000000, -0.0018816200000000, 0.0002902500000000 ] - [ 0.0011449400000000, -0.0092550700000000, 0.0045558600000000 ] - [ -0.0001064500000000, -0.0019993200000000, 0.0002606100000000 ] - [ 0.0001827400000000, -0.0021580600000000, -0.0001521300000000 ] - [ 0.0002088200000000, -0.0029892300000000, -0.0003445300000000 ] - [ 0.0000489300000000, -0.0019156000000000, -0.0003236500000000 ] - [ -0.0005939100000000, -0.0007010500000000, 0.0000663700000000 ] - [ -0.0000277800000000, 0.0017477400000000, -0.0007851800000000 ] - [ -0.0002614300000000, 0.0003852500000000, 0.0001616700000000 ] - [ 0.0000310100000000, 0.0021073800000000, -0.0005818900000000 ] - [ -0.0000057300000000, 0.0033426400000000, -0.0024381600000000 ] - [ 0.0001034300000000, 0.0021379300000000, 0.0002541100000000 ] - [ -0.0002015900000000, 0.0019496300000000, 0.0002284000000000 ] - [ 0.0001865900000000, 0.0017135700000000, 0.0002082000000000 ] - [ -0.0002176100000000, 0.0020071100000000, 0.0001310500000000 ] - [ -0.0006142400000000, 0.0064135000000000, -0.0009851900000000 ] - [ -0.0019175300000000, -0.0008086800000000, 0.0021731500000000 ] - [ -0.0024210000000000, -0.0033479100000000, 0.0032985500000000 ] - [ -0.0019445000000000, -0.0009158000000000, 0.0022371400000000 ] - [ 0.0017110600000000, -0.0009190600000000, -0.0021362200000000 ] - [ 0.0039088000000000, -0.0028857000000000, -0.0023019600000000 ] - [ 0.0018528200000000, -0.0009072600000000, -0.0022271300000000 ] - [ -0.0019274200000000, -0.0026981100000000, -0.0019447600000000 ] - [ 0.0018251000000000, 0.0007196900000000, -0.0024527300000000 ] - [ 0.0019853200000000, 0.0007869600000000, -0.0028955400000000 ] - [ 0.0019396200000000, 0.0014285300000000, -0.0026653600000000 ] - [ 0.0021581500000000, 0.0014621700000000, -0.0026105400000000 ] - [ -0.0021027100000000, 0.0007050000000000, 0.0021993200000000 ] - [ -0.0019009700000000, 0.0008226800000000, 0.0020795800000000 ] - [ -0.0003706400000000, 0.0011061100000000, 0.0015835700000000 ] - [ -0.0019762400000000, 0.0009429300000000, 0.0022033700000000 ] - [ 0.0087564000000000, 0.1083268100000000, 0.0825594100000000 ] - [ 0.0006428200000000, -0.0001586300000000, -0.0014077900000000 ] - [ 0.0008583200000000, -0.0031705200000000, -0.0013490800000000 ] - [ 0.0006317800000000, -0.0002061200000000, -0.0014355100000000 ] - [ -0.0003975000000000, -0.0003113500000000, -0.0021177600000000 ] - [ -0.0010832100000000, -0.0006844400000000, -0.0022929300000000 ] - [ 0.0000749800000000, -0.0002165100000000, -0.0022253300000000 ] - [ -0.0008522600000000, -0.0001958300000000, -0.0018712500000000 ] - [ -0.0008408300000000, -0.0000207300000000, 0.0009891600000000 ] - [ -0.0007122200000000, -0.0031435200000000, -0.0019531500000000 ] - [ -0.0007716100000000, 0.0000676500000000, 0.0010629300000000 ] - [ -0.0005824600000000, 0.0014989000000000, 0.0018166500000000 ] - [ 0.0008248100000000, 0.0001229500000000, -0.0013315400000000 ] - [ 0.0001737400000000, 0.0001558100000000, -0.0018497600000000 ] - [ 0.0008235800000000, 0.0002539700000000, -0.0017366500000000 ] - [ 0.0005371000000000, 0.0002383000000000, -0.0015452100000000 ] - [ -0.0012389900000000, 0.0072954300000000, -0.0006731000000000 ] - [ -0.0007362200000000, 0.0004350800000000, -0.0019986600000000 ] - [ 0.0003661200000000, -0.0025842400000000, -0.0013395600000000 ] - [ -0.0007115800000000, 0.0001793900000000, -0.0018353300000000 ] - [ 0.0003002500000000, 0.0004190600000000, 0.0023483400000000 ] - [ 0.0013257000000000, 0.0003600300000000, 0.0018097700000000 ] - [ 0.0005863700000000, 0.0003615000000000, 0.0020015200000000 ] - [ -0.0001599900000000, 0.0002697000000000, 0.0023134800000000 ] - [ 0.0005684700000000, -0.0002406700000000, 0.0016049200000000 ] - [ 0.0002714800000000, -0.0003887600000000, 0.0014578400000000 ] - [ 0.0005537000000000, 0.0000390500000000, 0.0015876000000000 ] - [ 0.0003132900000000, 0.0001414300000000, 0.0019419600000000 ] - [ -0.0008490700000000, -0.0001930300000000, 0.0013547900000000 ] - [ 0.0001779200000000, -0.0003162600000000, 0.0009350100000000 ] - [ -0.0007168700000000, -0.0001927200000000, 0.0014003700000000 ] - [ -0.0007533400000000, -0.0003123500000000, 0.0022361800000000 ] - [ -0.0013155800000000, -0.0018973400000000, 0.0003758300000000 ] - [ 0.0003126700000000, -0.0006123100000000, 0.0028730900000000 ] - [ -0.0014914400000000, -0.0023210700000000, 0.0005602800000000 ] - [ -0.0016353500000000, -0.0044985500000000, -0.0000124300000000 ] - [ -0.0162709800000000, -0.0455227300000000, -0.0456612500000000 ] - [ 0.0015680500000000, 0.0021656800000000, 0.0000875700000000 ] - [ 0.0015636400000000, 0.0087821400000000, 0.0001447200000000 ] - [ 0.0015904500000000, 0.0023091700000000, 0.0000683600000000 ] - [ 0.0010120600000000, -0.0025126400000000, -0.0001219000000000 ] - [ 0.0019920200000000, -0.0022837200000000, 0.0003846900000000 ] - [ 0.0007462000000000, -0.0017668100000000, 0.0010675500000000 ] - [ 0.0017738800000000, -0.0023047300000000, 0.0002370100000000 ] - [ -0.0011354300000000, 0.0025923900000000, -0.0001621100000000 ] - [ -0.0035634300000000, 0.0036461300000000, 0.0013286100000000 ] - [ -0.0015346900000000, 0.0021362100000000, -0.0000542600000000 ] - [ 0.0010081100000000, 0.0011677400000000, -0.0027027600000000 ] - [ 0.0002520100000000, 0.0003043900000000, 0.0008106100000000 ] - [ 0.0004246000000000, 0.0004962100000000, 0.0009717000000000 ] - [ 0.0001968400000000, 0.0000009300000000, 0.0007769600000000 ] - [ 0.0007324200000000, -0.0003805500000000, 0.0003301800000000 ] - [ -0.0010088900000000, 0.0004973000000000, 0.0034253200000000 ] - [ 0.0003059800000000, -0.0014634500000000, 0.0012993200000000 ] - [ -0.0000413800000000, -0.0031115800000000, 0.0000574300000000 ] - [ 0.0002872500000000, -0.0015588000000000, 0.0013455200000000 ] - [ 0.0000722000000000, 0.0021586900000000, 0.0009735100000000 ] - [ 0.0003093700000000, 0.0015818500000000, 0.0014062100000000 ] - [ -0.0002528700000000, 0.0005820700000000, 0.0010458900000000 ] - [ 0.0003243800000000, 0.0014022200000000, 0.0012612200000000 ] - [ -0.0002958500000000, 0.0009906200000000, -0.0008408300000000 ] - [ -0.0002876200000000, 0.0012889300000000, -0.0011351900000000 ] - [ -0.0000272100000000, 0.0016576100000000, -0.0010831200000000 ] - [ -0.0004360500000000, 0.0015831300000000, -0.0008948300000000 ] - [ -0.0001641300000000, -0.0015326500000000, -0.0012935800000000 ] - [ 0.0018199300000000, -0.0023749500000000, -0.0001943900000000 ] - [ -0.0002360600000000, -0.0014603600000000, -0.0012287500000000 ] - [ 0.0002901800000000, 0.0001843200000000, -0.0014011500000000 ] - [ -0.0003153700000000, -0.0001629000000000, -0.0003048200000000 ] - [ -0.0002916200000000, 0.0001034200000000, -0.0005573700000000 ] - [ -0.0004252100000000, 0.0003871100000000, -0.0002714800000000 ] - [ 0.0000225000000000, 0.0001677200000000, -0.0003181000000000 ] - [ 0.0002092500000000, -0.0005169000000000, -0.0012114900000000 ] - [ -0.0004648200000000, -0.0004842900000000, -0.0006126800000000 ] - [ -0.0005542800000000, -0.0000343400000000, -0.0011527200000000 ] - [ -0.0003229900000000, 0.0001613700000000, -0.0007204200000000 ] - [ 0.0034555900000000, 0.0024316200000000, 0.0019659300000000 ] - [ 0.0002530800000000, -0.0000378300000000, 0.0008224600000000 ] - [ -0.0002895400000000, -0.0013123100000000, 0.0000051600000000 ] - [ 0.0005502600000000, -0.0003429700000000, 0.0006531000000000 ] - [ -0.0018539200000000, 0.0022745300000000, -0.0025396600000000 ] - [ -0.0010079500000000, -0.0010031900000000, -0.0003732100000000 ] - [ 0.0159776200000000, -0.0482608500000000, -0.0307116000000000 ] - [ -0.0010200500000000, -0.0010502100000000, -0.0003552000000000 ] - [ 0.0011553600000000, -0.0010879400000000, 0.0003570700000000 ] - [ 0.0003019500000000, -0.0016018200000000, 0.0006871500000000 ] - [ 0.0010753500000000, -0.0009825700000000, 0.0002565000000000 ] - [ 0.0009595600000000, -0.0006291000000000, 0.0003498600000000 ] - [ 0.0010431600000000, 0.0010301600000000, 0.0006382700000000 ] - [ 0.0010994400000000, -0.0003160200000000, -0.0003381300000000 ] - [ 0.0010565200000000, 0.0010798100000000, 0.0005947000000000 ] - [ -0.0018869700000000, 0.0026115300000000, 0.0083172400000000 ] - [ -0.0012741700000000, 0.0011812100000000, -0.0002256800000000 ] - [ -0.0008173900000000, 0.0012162800000000, -0.0002214000000000 ] - [ -0.0011553600000000, 0.0008575600000000, -0.0002162700000000 ] - [ -0.0009262900000000, 0.0009785100000000, -0.0003691300000000 ]- atom: 33 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ 0.0059725700000000, 0.0082289900000000, 0.0018961700000000 ] - [ -0.0000955000000000, -0.0020045600000000, 0.0004733700000000 ] - [ -0.0000589500000000, -0.0017607300000000, -0.0018941900000000 ] - [ -0.0000953500000000, -0.0019468800000000, 0.0004818200000000 ] - [ -0.0002028200000000, -0.0017330500000000, -0.0005734400000000 ] - [ 0.0000217100000000, -0.0016186800000000, -0.0010307000000000 ] - [ -0.0001827300000000, -0.0017552100000000, -0.0006441200000000 ] - [ -0.0030203000000000, -0.0030683200000000, -0.0009616000000000 ] - [ 0.0004303900000000, 0.0020123500000000, 0.0001087400000000 ] - [ 0.0005132900000000, 0.0024813100000000, 0.0011154400000000 ] - [ 0.0003921100000000, 0.0020413500000000, 0.0001182700000000 ] - [ 0.0000483700000000, 0.0011831100000000, 0.0013540800000000 ] - [ -0.0002966900000000, 0.0020098200000000, 0.0010254000000000 ] - [ 0.0005986500000000, 0.0016647700000000, 0.0008360800000000 ] - [ -0.0003750600000000, 0.0020227300000000, 0.0008550400000000 ] - [ 0.0003786000000000, 0.0019598500000000, 0.0005919000000000 ] - [ -0.0015201100000000, -0.0019518100000000, 0.0260375400000000 ] - [ -0.0018455500000000, -0.0010143200000000, 0.0023680500000000 ] - [ -0.0014743300000000, -0.0001760600000000, 0.0008459900000000 ] - [ -0.0018438700000000, -0.0009817400000000, 0.0023602900000000 ] - [ 0.0018650900000000, -0.0008728700000000, -0.0022404200000000 ] - [ 0.0016936500000000, -0.0005732700000000, -0.0034962300000000 ] - [ 0.0018371200000000, -0.0008359500000000, -0.0022159300000000 ] - [ 0.0033687100000000, -0.0015589800000000, -0.0040184100000000 ] - [ 0.0020736200000000, 0.0009370100000000, -0.0020401300000000 ] - [ 0.0013363700000000, 0.0005584600000000, -0.0010379600000000 ] - [ 0.0020701100000000, 0.0007350700000000, -0.0018825000000000 ] - [ 0.0011312600000000, 0.0004830400000000, -0.0013634800000000 ] - [ -0.0026390900000000, 0.0012168200000000, 0.0028718300000000 ] - [ -0.0015878200000000, 0.0007896400000000, 0.0022403000000000 ] - [ -0.0031976300000000, 0.0009922300000000, 0.0031876800000000 ] - [ -0.0015394500000000, 0.0008399500000000, 0.0021835600000000 ] - [ -0.0258347600000000, -0.0663783000000000, -0.1319388500000000 ] - [ 0.0006500600000000, -0.0001002600000000, -0.0013134000000000 ] - [ 0.0005444200000000, -0.0000297100000000, -0.0039601300000000 ] - [ 0.0006647600000000, -0.0000830600000000, -0.0012520000000000 ] - [ -0.0012823500000000, -0.0002457900000000, -0.0013844400000000 ] - [ -0.0001861800000000, -0.0000811700000000, -0.0015240700000000 ] - [ -0.0015216100000000, -0.0001897700000000, -0.0011630100000000 ] - [ 0.0000298900000000, 0.0003765600000000, -0.0013932800000000 ] - [ -0.0003383300000000, 0.0003460500000000, 0.0018647800000000 ] - [ -0.0008747200000000, 0.0028759100000000, 0.0047827400000000 ] - [ -0.0004015100000000, 0.0003231400000000, 0.0018717600000000 ] - [ -0.0006085000000000, -0.0002158300000000, 0.0016357800000000 ] - [ 0.0004240000000000, 0.0000677400000000, -0.0008464900000000 ] - [ 0.0011896500000000, -0.0000211700000000, -0.0008072900000000 ] - [ 0.0004133900000000, -0.0002733400000000, -0.0005960700000000 ] - [ 0.0010940700000000, 0.0000412500000000, -0.0009345600000000 ] - [ 0.0045873900000000, -0.0008218100000000, -0.0059606500000000 ] - [ -0.0006205000000000, 0.0002612900000000, -0.0019695700000000 ] - [ -0.0007515300000000, 0.0010788800000000, -0.0025880000000000 ] - [ -0.0006338500000000, 0.0003184200000000, -0.0019611500000000 ] - [ 0.0009599200000000, 0.0001445400000000, 0.0013439500000000 ] - [ 0.0002182200000000, 0.0003074400000000, 0.0016695200000000 ] - [ 0.0007574600000000, -0.0000653200000000, 0.0013682200000000 ] - [ 0.0001774300000000, -0.0003570800000000, 0.0014147800000000 ] - [ 0.0011434200000000, -0.0008599000000000, 0.0027551100000000 ] - [ 0.0011275000000000, -0.0003976800000000, 0.0023611900000000 ] - [ 0.0008241000000000, -0.0005174900000000, 0.0025127400000000 ] - [ 0.0006934800000000, -0.0005609600000000, 0.0022896100000000 ] - [ -0.0005591800000000, -0.0000654500000000, 0.0013014500000000 ] - [ -0.0014783800000000, 0.0006586900000000, 0.0008307400000000 ] - [ -0.0006111300000000, -0.0000348300000000, 0.0012713400000000 ] - [ -0.0014353700000000, -0.0009421200000000, 0.0008586900000000 ] - [ -0.0023165100000000, -0.0024198400000000, -0.0004884100000000 ] - [ -0.0029560000000000, -0.0025437400000000, -0.0033227100000000 ] - [ -0.0019498600000000, -0.0023844800000000, -0.0007588700000000 ] - [ -0.0013840800000000, -0.0011091000000000, -0.0013089300000000 ] - [ 0.0249129100000000, 0.0316463800000000, 0.0961081100000000 ] - [ 0.0015164200000000, 0.0022683200000000, -0.0001402100000000 ] - [ 0.0021997900000000, 0.0017018100000000, 0.0025521900000000 ] - [ 0.0015367100000000, 0.0022068800000000, -0.0001648400000000 ] - [ 0.0023769400000000, -0.0022688300000000, -0.0009545100000000 ] - [ 0.0006533600000000, -0.0017499400000000, -0.0004451500000000 ] - [ 0.0025565200000000, -0.0023347400000000, -0.0015036000000000 ] - [ 0.0003569900000000, -0.0022401300000000, -0.0002561600000000 ] - [ -0.0015330400000000, 0.0019604200000000, 0.0000848600000000 ] - [ -0.0004713700000000, 0.0011971700000000, 0.0014552100000000 ] - [ -0.0013970700000000, 0.0020618100000000, 0.0000429500000000 ] - [ -0.0002877200000000, 0.0053354100000000, 0.0024282400000000 ] - [ 0.0006153900000000, 0.0001404300000000, 0.0003197400000000 ] - [ 0.0002277200000000, -0.0000146100000000, 0.0004278500000000 ] - [ 0.0005111800000000, 0.0001522900000000, 0.0002833800000000 ] - [ 0.0005884100000000, 0.0000320500000000, 0.0005295900000000 ] - [ 0.0005972200000000, -0.0026925500000000, 0.0008364100000000 ] - [ 0.0001617100000000, -0.0014310900000000, 0.0010877100000000 ] - [ 0.0013079600000000, 0.0044046000000000, -0.0004556500000000 ] - [ 0.0001532000000000, -0.0014040800000000, 0.0010710400000000 ] - [ 0.0009532900000000, 0.0012336000000000, 0.0012578000000000 ] - [ 0.0000012300000000, 0.0014933400000000, 0.0011660900000000 ] - [ 0.0004956900000000, 0.0017364500000000, 0.0010299700000000 ] - [ -0.0000819100000000, 0.0015065500000000, 0.0011016900000000 ] - [ -0.0005494800000000, 0.0015728000000000, -0.0016564500000000 ] - [ 0.0001858500000000, 0.0014826700000000, -0.0016702300000000 ] - [ -0.0005744200000000, 0.0014877800000000, -0.0014836100000000 ] - [ 0.0001291500000000, 0.0016079900000000, -0.0016595400000000 ] - [ -0.0001798200000000, -0.0014343700000000, -0.0011735100000000 ] - [ -0.0005247600000000, -0.0006915400000000, 0.0000203600000000 ] - [ -0.0001412300000000, -0.0014881200000000, -0.0012477600000000 ] - [ -0.0011109100000000, -0.0017358900000000, -0.0005849800000000 ] - [ -0.0003503300000000, 0.0000817700000000, -0.0019587900000000 ] - [ -0.0006422800000000, 0.0001936700000000, -0.0010712500000000 ] - [ -0.0006350000000000, 0.0001967000000000, -0.0020956600000000 ] - [ -0.0006358900000000, 0.0002162700000000, -0.0011871500000000 ] - [ -0.0006809800000000, -0.0001820500000000, 0.0010238800000000 ] - [ 0.0001031600000000, -0.0003517000000000, -0.0000573700000000 ] - [ -0.0003109300000000, -0.0000967500000000, 0.0001617900000000 ] - [ -0.0002515700000000, -0.0000351900000000, -0.0004280300000000 ] - [ -0.0012161900000000, -0.0014941100000000, 0.0002657800000000 ] - [ 0.0004476900000000, -0.0002186700000000, 0.0006235500000000 ] - [ -0.0003492500000000, 0.0009866400000000, 0.0006200700000000 ] - [ 0.0005032000000000, -0.0001218600000000, 0.0005611600000000 ] - [ -0.0015245100000000, -0.0026590800000000, 0.0032840800000000 ] - [ -0.0009950900000000, -0.0010741800000000, -0.0004984100000000 ] - [ -0.0100115900000000, 0.0215396900000000, 0.0171816000000000 ] - [ -0.0009972700000000, -0.0011029200000000, -0.0004729800000000 ] - [ 0.0008715600000000, -0.0010309800000000, 0.0005496700000000 ] - [ 0.0038122200000000, -0.0018691700000000, -0.0006465400000000 ] - [ 0.0009326300000000, -0.0010824100000000, 0.0005805900000000 ] - [ 0.0012563800000000, -0.0006016300000000, 0.0004987100000000 ] - [ 0.0009422900000000, 0.0010593300000000, 0.0000960700000000 ] - [ 0.0007336300000000, 0.0006316800000000, -0.0001407300000000 ] - [ 0.0009421900000000, 0.0010015400000000, 0.0001027500000000 ] - [ 0.0032213000000000, 0.0014866800000000, -0.0041807400000000 ] - [ -0.0006400000000000, 0.0010209300000000, -0.0009426700000000 ] - [ -0.0012676800000000, 0.0009698100000000, -0.0006268100000000 ] - [ -0.0007100900000000, 0.0013694600000000, -0.0012121600000000 ] - [ -0.0012447500000000, 0.0010179000000000, -0.0006503800000000 ]- atom: 33 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ -0.0059691200000000, -0.0120659400000000, -0.0011858900000000 ] - [ 0.0000175200000000, -0.0018964900000000, 0.0002601800000000 ] - [ -0.0000148900000000, -0.0021143000000000, 0.0026134000000000 ] - [ 0.0000182200000000, -0.0019422300000000, 0.0002513500000000 ] - [ 0.0002724100000000, -0.0021663400000000, -0.0001546800000000 ] - [ 0.0000508900000000, -0.0022797000000000, 0.0002993800000000 ] - [ 0.0002523800000000, -0.0021384900000000, -0.0000817100000000 ] - [ 0.0030709700000000, -0.0008298000000000, 0.0002253500000000 ] - [ -0.0003517300000000, 0.0018837200000000, -0.0008437800000000 ] - [ -0.0004391600000000, 0.0014084000000000, -0.0018493500000000 ] - [ -0.0003130500000000, 0.0018566900000000, -0.0008513900000000 ] - [ 0.0000286700000000, 0.0027130200000000, -0.0020832300000000 ] - [ 0.0002258400000000, 0.0018882500000000, -0.0002956200000000 ] - [ -0.0006729300000000, 0.0022362200000000, -0.0001109400000000 ] - [ 0.0003043100000000, 0.0018732100000000, -0.0001244400000000 ] - [ -0.0004503600000000, 0.0019361200000000, 0.0001365000000000 ] - [ -0.0021574300000000, 0.0001203900000000, -0.0210830400000000 ] - [ -0.0018538200000000, -0.0007927000000000, 0.0021056700000000 ] - [ -0.0022221600000000, -0.0016287000000000, 0.0036254600000000 ] - [ -0.0018623200000000, -0.0008296300000000, 0.0021236200000000 ] - [ 0.0018326000000000, -0.0009344500000000, -0.0022318700000000 ] - [ 0.0020135700000000, -0.0012470400000000, -0.0009888700000000 ] - [ 0.0018646000000000, -0.0009740300000000, -0.0022628900000000 ] - [ 0.0003313500000000, -0.0002469900000000, -0.0004533100000000 ] - [ 0.0016281600000000, 0.0008736800000000, -0.0024401300000000 ] - [ 0.0023641000000000, 0.0012503600000000, -0.0034398900000000 ] - [ 0.0016321700000000, 0.0010749700000000, -0.0025965600000000 ] - [ 0.0025679600000000, 0.0013247800000000, -0.0031113700000000 ] - [ -0.0010643600000000, 0.0005921600000000, 0.0016097100000000 ] - [ -0.0021124900000000, 0.0010202200000000, 0.0022357200000000 ] - [ -0.0005063300000000, 0.0008168600000000, 0.0012931500000000 ] - [ -0.0021614900000000, 0.0009681400000000, 0.0022924100000000 ] - [ 0.0252758200000000, 0.0655626200000000, 0.1270458600000000 ] - [ 0.0006937300000000, -0.0001748200000000, -0.0013686800000000 ] - [ 0.0007984500000000, -0.0002402100000000, 0.0012789400000000 ] - [ 0.0006740800000000, -0.0001963100000000, -0.0014413200000000 ] - [ 0.0000381000000000, -0.0002761900000000, -0.0024073800000000 ] - [ -0.0010572300000000, -0.0004409700000000, -0.0022670800000000 ] - [ 0.0002764700000000, -0.0003316200000000, -0.0026268500000000 ] - [ -0.0012781800000000, -0.0009062900000000, -0.0024032100000000 ] - [ -0.0010038500000000, -0.0000698900000000, 0.0008217100000000 ] - [ -0.0004614600000000, -0.0026231900000000, -0.0021054900000000 ] - [ -0.0009405900000000, -0.0000455800000000, 0.0008168400000000 ] - [ -0.0007349900000000, 0.0004915900000000, 0.0010530500000000 ] - [ 0.0009183200000000, 0.0002095100000000, -0.0018411700000000 ] - [ 0.0001511400000000, 0.0003001000000000, -0.0018836900000000 ] - [ 0.0009288500000000, 0.0005493700000000, -0.0020903700000000 ] - [ 0.0002459700000000, 0.0002360100000000, -0.0017559800000000 ] - [ -0.0058723600000000, 0.0013493300000000, 0.0020959500000000 ] - [ -0.0006303700000000, 0.0002629300000000, -0.0018213700000000 ] - [ -0.0004929600000000, -0.0005520600000000, -0.0012018500000000 ] - [ -0.0006048300000000, 0.0002016000000000, -0.0018301900000000 ] - [ 0.0002858300000000, 0.0003784100000000, 0.0024503300000000 ] - [ 0.0010283900000000, 0.0002156000000000, 0.0021222900000000 ] - [ 0.0004792700000000, 0.0005879000000000, 0.0024260500000000 ] - [ 0.0010666500000000, 0.0008780800000000, 0.0023765200000000 ] - [ 0.0001062500000000, 0.0003321900000000, 0.0010407300000000 ] - [ 0.0001156200000000, -0.0001247200000000, 0.0014308100000000 ] - [ 0.0004236700000000, -0.0000050400000000, 0.0012806900000000 ] - [ 0.0005520500000000, 0.0000392100000000, 0.0015032200000000 ] - [ -0.0007858600000000, -0.0002101100000000, 0.0013841300000000 ] - [ 0.0001356500000000, -0.0009313700000000, 0.0018572800000000 ] - [ -0.0007312600000000, -0.0002437600000000, 0.0014206500000000 ] - [ 0.0000909000000000, 0.0006627300000000, 0.0018292300000000 ] - [ -0.0006142200000000, -0.0020391700000000, 0.0004938900000000 ] - [ 0.0000364400000000, -0.0019145300000000, 0.0033291000000000 ] - [ -0.0009778900000000, -0.0020765500000000, 0.0007619200000000 ] - [ -0.0015378300000000, -0.0033475400000000, 0.0013090800000000 ] - [ -0.0201668300000000, -0.0260563200000000, -0.0942111500000000 ] - [ 0.0013988700000000, 0.0021819300000000, 0.0001355800000000 ] - [ 0.0007169900000000, 0.0027422000000000, -0.0025542500000000 ] - [ 0.0013769000000000, 0.0022523000000000, 0.0001614500000000 ] - [ 0.0005463600000000, -0.0021942100000000, 0.0009515000000000 ] - [ 0.0022689800000000, -0.0027147500000000, 0.0004476200000000 ] - [ 0.0003672800000000, -0.0021248900000000, 0.0014998600000000 ] - [ 0.0025706200000000, -0.0022185600000000, 0.0002587900000000 ] - [ -0.0013797900000000, 0.0024980500000000, -0.0000824600000000 ] - [ -0.0024564000000000, 0.0032601600000000, -0.0014420700000000 ] - [ -0.0015164400000000, 0.0023970100000000, -0.0000404600000000 ] - [ -0.0026364200000000, -0.0008749000000000, -0.0024189400000000 ] - [ 0.0001149200000000, 0.0001829500000000, 0.0010365800000000 ] - [ 0.0005015700000000, 0.0003369700000000, 0.0009289300000000 ] - [ 0.0002188100000000, 0.0001694400000000, 0.0010738100000000 ] - [ 0.0001314600000000, 0.0002871200000000, 0.0008212100000000 ] - [ -0.0001909000000000, -0.0002602500000000, 0.0016297400000000 ] - [ 0.0002504800000000, -0.0015228300000000, 0.0013712700000000 ] - [ -0.0008914400000000, -0.0073160200000000, 0.0029138000000000 ] - [ 0.0002591000000000, -0.0015503500000000, 0.0013881500000000 ] - [ -0.0005444000000000, 0.0017214200000000, 0.0011986600000000 ] - [ 0.0004105300000000, 0.0014610800000000, 0.0012933300000000 ] - [ -0.0000774200000000, 0.0012204800000000, 0.0014279000000000 ] - [ 0.0004948600000000, 0.0014483900000000, 0.0013590100000000 ] - [ 0.0001379300000000, 0.0013797300000000, -0.0007974100000000 ] - [ -0.0005966800000000, 0.0014714300000000, -0.0007881000000000 ] - [ 0.0001624300000000, 0.0014662300000000, -0.0009672500000000 ] - [ -0.0005404300000000, 0.0013460000000000, -0.0007987100000000 ] - [ -0.0002315200000000, -0.0015203800000000, -0.0012858800000000 ] - [ 0.0001797300000000, -0.0022787200000000, -0.0024605000000000 ] - [ -0.0002704200000000, -0.0014662200000000, -0.0012112800000000 ] - [ 0.0007043100000000, -0.0012151400000000, -0.0018768700000000 ] - [ -0.0003802500000000, 0.0002343200000000, 0.0005953600000000 ] - [ -0.0000875300000000, 0.0001287600000000, -0.0002847400000000 ] - [ -0.0000983400000000, 0.0001249600000000, 0.0007355800000000 ] - [ -0.0000953200000000, 0.0001058800000000, -0.0001682100000000 ] - [ -0.0000400300000000, -0.0001361100000000, -0.0023966900000000 ] - [ -0.0008328200000000, 0.0000287300000000, -0.0013002200000000 ] - [ -0.0004197200000000, -0.0002252800000000, -0.0015205800000000 ] - [ -0.0004786800000000, -0.0002861900000000, -0.0009282000000000 ] - [ 0.0019448900000000, 0.0011742300000000, 0.0010893500000000 ] - [ 0.0002826000000000, -0.0001036500000000, 0.0007342300000000 ] - [ 0.0010840900000000, -0.0013364300000000, 0.0007481000000000 ] - [ 0.0002273300000000, -0.0002003800000000, 0.0007965900000000 ] - [ -0.0005148900000000, 0.0005820400000000, -0.0041419500000000 ] - [ -0.0010437800000000, -0.0010219300000000, -0.0003518700000000 ] - [ 0.0079293600000000, -0.0242204500000000, -0.0180948100000000 ] - [ -0.0010410800000000, -0.0009930200000000, -0.0003776300000000 ] - [ 0.0011690400000000, -0.0010655200000000, 0.0003020000000000 ] - [ -0.0017578700000000, -0.0002313900000000, 0.0014931800000000 ] - [ 0.0011074300000000, -0.0010136100000000, 0.0002705200000000 ] - [ 0.0007822300000000, -0.0014925700000000, 0.0003539500000000 ] - [ 0.0010968600000000, 0.0010365300000000, 0.0007562500000000 ] - [ 0.0013098100000000, 0.0014644400000000, 0.0009901800000000 ] - [ 0.0010966800000000, 0.0010956500000000, 0.0007488100000000 ] - [ -0.0011808800000000, 0.0005747100000000, 0.0049901300000000 ] - [ -0.0013994600000000, 0.0010757800000000, 0.0000918500000000 ] - [ -0.0007712200000000, 0.0011265900000000, -0.0002222400000000 ] - [ -0.0013294500000000, 0.0007276500000000, 0.0003604200000000 ] - [ -0.0007938800000000, 0.0010792700000000, -0.0001978300000000 ]- atom: 37 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ 0.0001150600000000, -0.0022797500000000, -0.0012574100000000 ] - [ 0.0005656400000000, -0.0017927300000000, 0.0013894200000000 ] - [ -0.0000201700000000, -0.0017033900000000, -0.0004071500000000 ] - [ 0.0003740800000000, -0.0019307400000000, 0.0010293800000000 ] - [ -0.0007834300000000, -0.0022719900000000, 0.0002553600000000 ] - [ 0.0001735700000000, -0.0018945900000000, -0.0000964900000000 ] - [ -0.0009880700000000, -0.0012964600000000, 0.0000855200000000 ] - [ 0.0002837500000000, -0.0018933000000000, 0.0000714800000000 ] - [ 0.0017990200000000, 0.0025325100000000, -0.0007705000000000 ] - [ 0.0012219700000000, 0.0014215700000000, -0.0002022100000000 ] - [ 0.0005305100000000, 0.0011454400000000, -0.0003883600000000 ] - [ 0.0004194100000000, 0.0025048900000000, -0.0002882300000000 ] - [ 0.0023270100000000, 0.0163117200000000, 0.0010525600000000 ] - [ 0.0003596000000000, 0.0018602900000000, 0.0005909400000000 ] - [ -0.0021527600000000, 0.0012711000000000, -0.0005873900000000 ] - [ 0.0003517700000000, 0.0019332700000000, 0.0005740600000000 ] - [ -0.0021134200000000, -0.0013338000000000, 0.0012834100000000 ] - [ -0.0016424900000000, -0.0009491400000000, 0.0025386600000000 ] - [ -0.0017386700000000, 0.0008104400000000, 0.0006760400000000 ] - [ -0.0017181700000000, -0.0011269400000000, 0.0027610600000000 ] - [ 0.0015130700000000, -0.0013016100000000, -0.0017486100000000 ] - [ 0.0021395800000000, -0.0008873400000000, -0.0025572000000000 ] - [ 0.0008012100000000, 0.0013366600000000, 0.0007657200000000 ] - [ 0.0019067300000000, -0.0008233500000000, -0.0022441500000000 ] - [ 0.0031208200000000, 0.0014255100000000, -0.0031142800000000 ] - [ 0.0021559600000000, 0.0002410600000000, -0.0019885400000000 ] - [ 0.0026599800000000, 0.0008442600000000, -0.0025734400000000 ] - [ 0.0026688000000000, 0.0017725800000000, -0.0022244600000000 ] - [ 0.0166966500000000, -0.0001867500000000, -0.0097798600000000 ] - [ -0.0013430100000000, 0.0009184000000000, 0.0022292100000000 ] - [ -0.0023690900000000, 0.0014939400000000, 0.0023146800000000 ] - [ -0.0013576500000000, 0.0009238900000000, 0.0021600800000000 ] - [ 0.0005150400000000, -0.0003621600000000, -0.0022240000000000 ] - [ 0.0009475700000000, 0.0003183800000000, -0.0006555500000000 ] - [ 0.0005044000000000, -0.0008320900000000, -0.0025127800000000 ] - [ 0.0016704600000000, 0.0000906700000000, 0.0000583300000000 ] - [ -0.2113147200000000, -0.0735264200000000, -0.0126133800000000 ] - [ 0.0001557100000000, -0.0001546700000000, -0.0019124600000000 ] - [ -0.0022174200000000, -0.0000278700000000, -0.0027342500000000 ] - [ -0.0000186000000000, -0.0000259500000000, -0.0017874000000000 ] - [ 0.0000799600000000, 0.0004632300000000, 0.0022215500000000 ] - [ -0.0002710700000000, -0.0005621400000000, 0.0011193100000000 ] - [ -0.0000595900000000, 0.0001739100000000, 0.0018971100000000 ] - [ 0.0001983600000000, 0.0009163300000000, 0.0013701500000000 ] - [ 0.0157568500000000, -0.0004342500000000, 0.0143269100000000 ] - [ 0.0012543500000000, 0.0000243700000000, -0.0009700800000000 ] - [ 0.0003727300000000, 0.0011126800000000, -0.0016823500000000 ] - [ 0.0009944700000000, 0.0000513800000000, -0.0011571800000000 ] - [ -0.0005488600000000, 0.0003113600000000, -0.0024176100000000 ] - [ -0.0001790700000000, 0.0002102000000000, -0.0014348300000000 ] - [ -0.0007140600000000, 0.0005448000000000, -0.0024634100000000 ] - [ 0.0003861600000000, -0.0005574000000000, -0.0009968000000000 ] - [ 0.0002256900000000, -0.0003275000000000, 0.0012010100000000 ] - [ 0.0003623800000000, 0.0004675800000000, 0.0021945300000000 ] - [ -0.0003800400000000, -0.0003562100000000, 0.0013744800000000 ] - [ 0.0007740600000000, 0.0004510600000000, 0.0021252100000000 ] - [ 0.0033525900000000, 0.0026879000000000, -0.0000245300000000 ] - [ 0.0013890700000000, -0.0006966100000000, 0.0020065700000000 ] - [ 0.0033542100000000, -0.0036144500000000, 0.0024853700000000 ] - [ 0.0013888400000000, -0.0003557500000000, 0.0020031300000000 ] - [ -0.0004612100000000, -0.0002051900000000, 0.0017101900000000 ] - [ -0.0016268800000000, -0.0004466100000000, 0.0008222000000000 ] - [ -0.0007146000000000, -0.0001920900000000, 0.0019274100000000 ] - [ -0.0009874800000000, -0.0004878700000000, 0.0017404500000000 ] - [ -0.0043120500000000, -0.0029586700000000, -0.0004002000000000 ] - [ -0.0028009500000000, -0.0009393600000000, -0.0001179300000000 ] - [ -0.0041168300000000, -0.0016764600000000, -0.0003687900000000 ] - [ -0.0033125100000000, -0.0031917400000000, -0.0001784200000000 ] - [ 0.0014270400000000, 0.0028333900000000, 0.0012647000000000 ] - [ 0.0006380600000000, 0.0019145700000000, -0.0009468900000000 ] - [ 0.0011332200000000, 0.0021509900000000, 0.0020466400000000 ] - [ 0.0001978600000000, 0.0020626600000000, -0.0013834100000000 ] - [ 0.1683469100000000, 0.0482590900000000, 0.0077313700000000 ] - [ 0.0003616700000000, -0.0020596400000000, -0.0002583000000000 ] - [ 0.0039313900000000, -0.0030800100000000, 0.0008187600000000 ] - [ 0.0005433300000000, -0.0021892600000000, -0.0000777800000000 ] - [ -0.0005850400000000, 0.0027271000000000, -0.0005942200000000 ] - [ -0.0014975200000000, 0.0020751100000000, 0.0005533500000000 ] - [ 0.0012433200000000, 0.0018766700000000, -0.0022886400000000 ] - [ -0.0018842600000000, 0.0020420800000000, -0.0002409900000000 ] - [ 0.0067312400000000, 0.0012954700000000, 0.0063306200000000 ] - [ -0.0000264000000000, 0.0001279900000000, 0.0006186900000000 ] - [ 0.0031061200000000, -0.0003046100000000, 0.0019522000000000 ] - [ 0.0000246000000000, -0.0000022400000000, 0.0005706000000000 ] - [ 0.0018716600000000, -0.0031178700000000, 0.0018118400000000 ] - [ -0.0001094800000000, -0.0012526600000000, 0.0007891500000000 ] - [ 0.0006690200000000, -0.0013401100000000, 0.0017231400000000 ] - [ -0.0000511200000000, -0.0014882800000000, 0.0009257100000000 ] - [ -0.0001887200000000, 0.0072479000000000, 0.0039958000000000 ] - [ -0.0002780600000000, 0.0014475600000000, 0.0009503800000000 ] - [ 0.0000392900000000, -0.0000093400000000, 0.0030391900000000 ] - [ -0.0002232200000000, 0.0014536200000000, 0.0009901500000000 ] - [ -0.0011841400000000, 0.0015642300000000, -0.0010942600000000 ] - [ -0.0033544100000000, -0.0000990300000000, -0.0034905600000000 ] - [ -0.0004856800000000, 0.0010393700000000, -0.0008331300000000 ] - [ -0.0003269400000000, 0.0017606800000000, -0.0015642600000000 ] - [ -0.0002441300000000, -0.0011690000000000, -0.0018381400000000 ] - [ -0.0004227900000000, -0.0016168600000000, -0.0010738800000000 ] - [ -0.0017364300000000, -0.0020025000000000, -0.0052534900000000 ] - [ -0.0002347300000000, -0.0015001900000000, -0.0012035000000000 ] - [ 0.0003995500000000, 0.0039249900000000, -0.0009902300000000 ] - [ -0.0009502200000000, 0.0002012100000000, -0.0008629200000000 ] - [ 0.0005356600000000, -0.0010955100000000, -0.0000595700000000 ] - [ -0.0007203000000000, 0.0003262400000000, -0.0009292600000000 ] - [ 0.0000296900000000, -0.0000136100000000, 0.0006003600000000 ] - [ -0.0005467700000000, -0.0002695300000000, -0.0010983000000000 ] - [ 0.0002013800000000, -0.0000782200000000, 0.0004212500000000 ] - [ -0.0004813300000000, -0.0002024100000000, -0.0010677100000000 ] - [ 0.0005892400000000, -0.0003426600000000, 0.0014381000000000 ] - [ 0.0003643200000000, 0.0005364300000000, -0.0003888300000000 ] - [ 0.0004109100000000, -0.0002197200000000, 0.0010582300000000 ] - [ 0.0001674900000000, -0.0002328100000000, 0.0001900100000000 ] - [ -0.0008341400000000, -0.0005754000000000, 0.0007679200000000 ] - [ -0.0011793600000000, -0.0007264600000000, -0.0011172700000000 ] - [ -0.0011063500000000, -0.0010620600000000, 0.0000780000000000 ] - [ -0.0011662600000000, -0.0013153900000000, -0.0009065700000000 ] - [ 0.0007933100000000, -0.0010988400000000, 0.0003898400000000 ] - [ 0.0018776000000000, -0.0005745300000000, -0.0001985900000000 ] - [ 0.0009291400000000, -0.0010654400000000, 0.0003646200000000 ] - [ 0.0016469000000000, -0.0010047900000000, -0.0003539700000000 ] - [ 0.0002847800000000, 0.0013051400000000, -0.0002268200000000 ] - [ -0.0021428900000000, 0.0000861000000000, 0.0010692600000000 ] - [ 0.0006838100000000, 0.0008603600000000, 0.0002406800000000 ] - [ 0.0008781900000000, 0.0013185900000000, 0.0007256100000000 ] - [ 0.0000875500000000, 0.0065690100000000, -0.0026317900000000 ] - [ -0.0014358700000000, 0.0010003300000000, -0.0004707800000000 ] - [ -0.0010893600000000, -0.0009541600000000, -0.0030234600000000 ] - [ -0.0012625600000000, 0.0010882500000000, -0.0004699800000000 ]- atom: 37 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ -0.0001903200000000, -0.0016137600000000, 0.0019939500000000 ] - [ -0.0006448800000000, -0.0021056800000000, -0.0006593700000000 ] - [ -0.0000553800000000, -0.0021942800000000, 0.0011420700000000 ] - [ -0.0004528100000000, -0.0019667500000000, -0.0003010800000000 ] - [ 0.0008597600000000, -0.0016232500000000, -0.0009892300000000 ] - [ -0.0001049800000000, -0.0020017300000000, -0.0006332800000000 ] - [ 0.0010651100000000, -0.0026019500000000, -0.0008172100000000 ] - [ -0.0002151400000000, -0.0020043500000000, -0.0008029600000000 ] - [ -0.0016907600000000, 0.0013750600000000, 0.0000329900000000 ] - [ -0.0011523700000000, 0.0024772400000000, -0.0005317700000000 ] - [ -0.0004522700000000, 0.0027506200000000, -0.0003424800000000 ] - [ -0.0003455300000000, 0.0013857900000000, -0.0004458600000000 ] - [ -0.0024596000000000, -0.0127030000000000, -0.0003279400000000 ] - [ -0.0004315900000000, 0.0020377600000000, 0.0001367400000000 ] - [ 0.0021142000000000, 0.0025881200000000, 0.0013258400000000 ] - [ -0.0004235800000000, 0.0019651600000000, 0.0001538500000000 ] - [ -0.0015851800000000, -0.0004739200000000, 0.0031977500000000 ] - [ -0.0020575800000000, -0.0008601500000000, 0.0019354900000000 ] - [ -0.0019602400000000, -0.0026202600000000, 0.0038050700000000 ] - [ -0.0019814100000000, -0.0006810100000000, 0.0017109200000000 ] - [ 0.0021898100000000, -0.0005041400000000, -0.0027346700000000 ] - [ 0.0015574700000000, -0.0009222100000000, -0.0019179000000000 ] - [ 0.0029136900000000, -0.0031486400000000, -0.0052653900000000 ] - [ 0.0017923500000000, -0.0009862800000000, -0.0022327400000000 ] - [ 0.0005804900000000, 0.0003858400000000, -0.0013647500000000 ] - [ 0.0015419400000000, 0.0015735500000000, -0.0024907700000000 ] - [ 0.0010377100000000, 0.0009655100000000, -0.0019021700000000 ] - [ 0.0010277100000000, 0.0000319500000000, -0.0022540600000000 ] - [ -0.0208638300000000, 0.0019848400000000, 0.0145697500000000 ] - [ -0.0023562200000000, 0.0008908300000000, 0.0022459800000000 ] - [ -0.0013242500000000, 0.0003022700000000, 0.0021528600000000 ] - [ -0.0023466000000000, 0.0008850900000000, 0.0023181300000000 ] - [ 0.0008277500000000, 0.0000848900000000, -0.0004628200000000 ] - [ 0.0003909000000000, -0.0005992500000000, -0.0020388900000000 ] - [ 0.0008392900000000, 0.0005587100000000, -0.0001702800000000 ] - [ -0.0003408800000000, -0.0003667300000000, -0.0027614600000000 ] - [ 0.2206617800000000, 0.0780113300000000, 0.0099628600000000 ] - [ -0.0014033000000000, -0.0003680700000000, -0.0018800800000000 ] - [ 0.0009787700000000, -0.0005022400000000, -0.0010490900000000 ] - [ -0.0012297600000000, -0.0004971600000000, -0.0020044500000000 ] - [ -0.0014252500000000, -0.0001816100000000, 0.0004716500000000 ] - [ -0.0010755400000000, 0.0008449900000000, 0.0015676700000000 ] - [ -0.0012849000000000, 0.0001032000000000, 0.0007916300000000 ] - [ -0.0015449100000000, -0.0006447800000000, 0.0013164400000000 ] - [ -0.0147684400000000, 0.0007177200000000, -0.0173895400000000 ] - [ 0.0000866200000000, 0.0002531900000000, -0.0017213500000000 ] - [ 0.0009727700000000, -0.0008522100000000, -0.0009964200000000 ] - [ 0.0003486800000000, 0.0002268100000000, -0.0015303400000000 ] - [ -0.0006952000000000, 0.0002101600000000, -0.0013721300000000 ] - [ -0.0010687700000000, 0.0003123900000000, -0.0023587000000000 ] - [ -0.0005303400000000, -0.0000249600000000, -0.0013254100000000 ] - [ -0.0016405600000000, 0.0010853300000000, -0.0028008100000000 ] - [ 0.0010216200000000, 0.0008525600000000, 0.0025939800000000 ] - [ 0.0008814800000000, 0.0000530000000000, 0.0015959900000000 ] - [ 0.0016333600000000, 0.0008836000000000, 0.0024206400000000 ] - [ 0.0004696800000000, 0.0000699600000000, 0.0016657700000000 ] - [ -0.0021079900000000, -0.0031827500000000, 0.0038037600000000 ] - [ -0.0001480800000000, 0.0001767400000000, 0.0017840900000000 ] - [ -0.0021092000000000, 0.0030659100000000, 0.0013085200000000 ] - [ -0.0001484500000000, -0.0001651200000000, 0.0017875400000000 ] - [ -0.0008824500000000, -0.0000716200000000, 0.0009749900000000 ] - [ 0.0002843900000000, 0.0001701300000000, 0.0018671300000000 ] - [ -0.0006275200000000, -0.0000849000000000, 0.0007568800000000 ] - [ -0.0003560700000000, 0.0002129800000000, 0.0009438000000000 ] - [ 0.0013880700000000, -0.0015188900000000, 0.0004003700000000 ] - [ -0.0001156000000000, -0.0035258500000000, 0.0001210400000000 ] - [ 0.0011960600000000, -0.0027854700000000, 0.0003730000000000 ] - [ 0.0003952500000000, -0.0012653400000000, 0.0001813000000000 ] - [ 0.0014963300000000, 0.0016245200000000, -0.0012684600000000 ] - [ 0.0022897800000000, 0.0025484700000000, 0.0009539600000000 ] - [ 0.0017890900000000, 0.0023092200000000, -0.0020527600000000 ] - [ 0.0027324700000000, 0.0024007300000000, 0.0013960100000000 ] - [ -0.1754212600000000, -0.0573141200000000, -0.0085440000000000 ] - [ 0.0025635600000000, -0.0023995700000000, 0.0002597900000000 ] - [ -0.0010184700000000, -0.0013432000000000, -0.0008187700000000 ] - [ 0.0023832000000000, -0.0022709300000000, 0.0000752000000000 ] - [ -0.0023468000000000, 0.0017284700000000, 0.0006036100000000 ] - [ -0.0014236000000000, 0.0023836300000000, -0.0005529800000000 ] - [ -0.0041890500000000, 0.0025837500000000, 0.0023087700000000 ] - [ -0.0010360300000000, 0.0024168800000000, 0.0002450000000000 ] - [ -0.0058876600000000, -0.0010127200000000, -0.0051024600000000 ] - [ 0.0007585800000000, 0.0001939200000000, 0.0007393300000000 ] - [ -0.0023874700000000, 0.0006259500000000, -0.0006033000000000 ] - [ 0.0007069700000000, 0.0003250900000000, 0.0007874900000000 ] - [ -0.0014702800000000, 0.0001689200000000, 0.0006219000000000 ] - [ 0.0005228300000000, -0.0017029900000000, 0.0016728600000000 ] - [ -0.0002599400000000, -0.0016138600000000, 0.0007355100000000 ] - [ 0.0004638000000000, -0.0014655900000000, 0.0015357700000000 ] - [ 0.0005961400000000, -0.0043479700000000, -0.0015531600000000 ] - [ 0.0006905600000000, 0.0015057300000000, 0.0015093200000000 ] - [ 0.0003738800000000, 0.0029735700000000, -0.0005900300000000 ] - [ 0.0006364200000000, 0.0015017900000000, 0.0014697900000000 ] - [ 0.0007749200000000, 0.0013898800000000, -0.0013608800000000 ] - [ 0.0029880700000000, 0.0030710100000000, 0.0010653800000000 ] - [ 0.0000733700000000, 0.0019143600000000, -0.0016264800000000 ] - [ -0.0000856900000000, 0.0011913800000000, -0.0008933400000000 ] - [ -0.0001640000000000, -0.0017823800000000, -0.0006181600000000 ] - [ 0.0000132500000000, -0.0013359400000000, -0.0013859800000000 ] - [ 0.0012881300000000, -0.0009363600000000, 0.0028713000000000 ] - [ -0.0001769800000000, -0.0014537700000000, -0.0012555100000000 ] - [ -0.0009953500000000, -0.0036314100000000, -0.0005463400000000 ] - [ 0.0002227800000000, 0.0001208300000000, -0.0004923600000000 ] - [ -0.0012641000000000, 0.0014168700000000, -0.0013016800000000 ] - [ -0.0000082600000000, -0.0000051000000000, -0.0004259800000000 ] - [ -0.0007637500000000, -0.0003082800000000, -0.0019648700000000 ] - [ -0.0001826900000000, -0.0000518100000000, -0.0002570700000000 ] - [ -0.0009357300000000, -0.0002434300000000, -0.0017854700000000 ] - [ -0.0002475500000000, -0.0001191200000000, -0.0002884100000000 ] - [ 0.0001369800000000, 0.0000222300000000, -0.0000839400000000 ] - [ 0.0003638900000000, -0.0008610400000000, 0.0017463200000000 ] - [ 0.0003192000000000, -0.0001021900000000, 0.0002984800000000 ] - [ 0.0005645300000000, -0.0000894300000000, 0.0011696700000000 ] - [ -0.0012083200000000, -0.0015218700000000, -0.0016197300000000 ] - [ -0.0008519700000000, -0.0013786300000000, 0.0002671300000000 ] - [ -0.0009318600000000, -0.0010346400000000, -0.0009306000000000 ] - [ -0.0008727600000000, -0.0007786300000000, 0.0000593100000000 ] - [ 0.0012459700000000, -0.0009972500000000, 0.0004625200000000 ] - [ 0.0001588400000000, -0.0015231100000000, 0.0010529000000000 ] - [ 0.0011095600000000, -0.0010310700000000, 0.0004880600000000 ] - [ 0.0003924100000000, -0.0010901800000000, 0.0012080400000000 ] - [ 0.0017466500000000, 0.0007955100000000, 0.0010734400000000 ] - [ 0.0042305500000000, 0.0020224700000000, -0.0002247800000000 ] - [ 0.0013575200000000, 0.0012332300000000, 0.0006057300000000 ] - [ 0.0011600200000000, 0.0007759400000000, 0.0001248200000000 ] - [ -0.0021535400000000, -0.0045093100000000, 0.0017770300000000 ] - [ -0.0006031000000000, 0.0010960000000000, -0.0003792400000000 ] - [ -0.0009468100000000, 0.0030629100000000, 0.0021875200000000 ] - [ -0.0007762100000000, 0.0010077200000000, -0.0003801800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001346000000000, -0.0018255900000000, 0.0004649300000000 ] - [ 0.0001459600000000, -0.0020705800000000, 0.0006845800000000 ] - [ -0.0002131600000000, -0.0020736000000000, 0.0003719600000000 ] - [ 0.0002104300000000, -0.0016912200000000, 0.0008273900000000 ] - [ -0.0005701500000000, -0.0028758200000000, 0.0007230600000000 ] - [ 0.0002056000000000, -0.0021743800000000, -0.0002746000000000 ] - [ -0.0004748400000000, -0.0006863800000000, -0.0003238400000000 ] - [ 0.0001609000000000, -0.0017067200000000, 0.0000714900000000 ] - [ 0.0003642100000000, 0.0011912600000000, -0.0008774100000000 ] - [ 0.0003208100000000, 0.0017328900000000, -0.0003417400000000 ] - [ -0.0003986800000000, 0.0030081700000000, -0.0006581500000000 ] - [ 0.0001949900000000, 0.0022067800000000, -0.0003020000000000 ] - [ 0.0153734500000000, 0.0201594600000000, 0.0014380600000000 ] - [ 0.0000402600000000, 0.0019067600000000, 0.0003830900000000 ] - [ -0.0032551900000000, 0.0087592000000000, -0.0007060300000000 ] - [ 0.0001044500000000, 0.0019777700000000, 0.0004083900000000 ] - [ -0.0018514900000000, -0.0005734200000000, 0.0021413900000000 ] - [ -0.0018080100000000, -0.0009360200000000, 0.0023151300000000 ] - [ -0.0020639800000000, -0.0014318400000000, 0.0028039900000000 ] - [ -0.0019204600000000, -0.0010142800000000, 0.0028159000000000 ] - [ 0.0018333000000000, -0.0021691800000000, -0.0023026800000000 ] - [ 0.0018919700000000, -0.0009382400000000, -0.0021284800000000 ] - [ 0.0004808300000000, 0.0018322200000000, 0.0010275100000000 ] - [ 0.0018719700000000, -0.0007919300000000, -0.0021437000000000 ] - [ 0.0027762300000000, 0.0008684800000000, -0.0029151100000000 ] - [ 0.0019300500000000, 0.0007274800000000, -0.0023487900000000 ] - [ 0.0012889100000000, 0.0010106100000000, -0.0020946400000000 ] - [ 0.0024356500000000, 0.0009247400000000, -0.0018956800000000 ] - [ -0.0012277100000000, -0.0058800600000000, -0.0003123400000000 ] - [ -0.0017142400000000, 0.0008320000000000, 0.0021296900000000 ] - [ -0.0023804000000000, 0.0031763100000000, 0.0028256300000000 ] - [ -0.0014754800000000, 0.0009807800000000, 0.0020517900000000 ] - [ 0.0007294000000000, -0.0000873700000000, -0.0012903300000000 ] - [ 0.0002558900000000, 0.0002843000000000, -0.0013920300000000 ] - [ 0.0006088400000000, -0.0001861700000000, -0.0013031400000000 ] - [ 0.0021657400000000, -0.0002046600000000, 0.0003638900000000 ] - [ -0.0760750100000000, -0.1008808800000000, -0.0421214000000000 ] - [ -0.0005158200000000, -0.0002632100000000, -0.0019078700000000 ] - [ -0.0003850000000000, 0.0023390600000000, -0.0018870100000000 ] - [ -0.0003861400000000, -0.0001569200000000, -0.0019010700000000 ] - [ -0.0000824200000000, -0.0000223900000000, 0.0015765700000000 ] - [ -0.0008972600000000, 0.0000361800000000, 0.0012553300000000 ] - [ -0.0011534700000000, 0.0000408500000000, 0.0006515500000000 ] - [ 0.0001686500000000, 0.0001358200000000, 0.0011470900000000 ] - [ 0.0028556600000000, -0.0068729200000000, 0.0013272700000000 ] - [ 0.0006362200000000, -0.0000364300000000, -0.0013651100000000 ] - [ 0.0005083700000000, 0.0029877800000000, -0.0024190600000000 ] - [ 0.0006753100000000, 0.0002201900000000, -0.0014112200000000 ] - [ -0.0006736400000000, 0.0004724800000000, -0.0021312500000000 ] - [ -0.0005698900000000, 0.0002331500000000, -0.0018411600000000 ] - [ -0.0009045600000000, 0.0001299000000000, -0.0015758800000000 ] - [ 0.0002036500000000, -0.0000426500000000, -0.0013446800000000 ] - [ 0.0000308200000000, -0.0002425100000000, 0.0018886700000000 ] - [ 0.0008328800000000, 0.0003224000000000, 0.0021162900000000 ] - [ -0.0000008100000000, 0.0003744100000000, 0.0020625600000000 ] - [ 0.0008124400000000, 0.0004402500000000, 0.0019933500000000 ] - [ 0.0039806800000000, 0.0016320300000000, -0.0003035500000000 ] - [ 0.0007191500000000, -0.0003528700000000, 0.0018868200000000 ] - [ -0.0023049300000000, 0.0016113000000000, 0.0018415700000000 ] - [ 0.0010592600000000, -0.0003509300000000, 0.0019956500000000 ] - [ -0.0006298000000000, -0.0004394700000000, 0.0016752900000000 ] - [ -0.0004781800000000, -0.0005378600000000, 0.0018195900000000 ] - [ -0.0007322400000000, -0.0001583600000000, 0.0020160000000000 ] - [ -0.0006939100000000, -0.0000121300000000, 0.0014939700000000 ] - [ -0.0038778800000000, -0.0003514800000000, 0.0000933700000000 ] - [ -0.0016149100000000, -0.0017573400000000, 0.0001969200000000 ] - [ 0.0010468800000000, -0.0030409700000000, 0.0005830100000000 ] - [ -0.0026359800000000, -0.0028562400000000, -0.0002238200000000 ] - [ 0.0014462600000000, 0.0021101400000000, -0.0000960700000000 ] - [ 0.0010836900000000, 0.0024034000000000, -0.0002023400000000 ] - [ 0.0021182100000000, 0.0022557200000000, -0.0004031700000000 ] - [ 0.0008242700000000, 0.0015642800000000, -0.0014893900000000 ] - [ 0.0517471300000000, 0.0488122500000000, 0.0085428600000000 ] - [ 0.0012007000000000, -0.0021739500000000, 0.0000519900000000 ] - [ 0.0014962100000000, -0.0086942400000000, 0.0004311400000000 ] - [ 0.0012119800000000, -0.0022724800000000, 0.0002438800000000 ] - [ -0.0009790500000000, 0.0036778100000000, -0.0002189200000000 ] - [ -0.0018333300000000, 0.0025760800000000, -0.0004633200000000 ] - [ 0.0009623800000000, 0.0012388900000000, -0.0025961800000000 ] - [ -0.0017056200000000, 0.0019007700000000, -0.0001775400000000 ] - [ 0.0060804600000000, 0.0372252700000000, 0.0341626300000000 ] - [ 0.0002747900000000, 0.0001928800000000, 0.0006215500000000 ] - [ 0.0022245800000000, -0.0032596300000000, 0.0022071100000000 ] - [ 0.0002331100000000, 0.0000605500000000, 0.0006505400000000 ] - [ -0.0004317300000000, -0.0008252200000000, 0.0007465000000000 ] - [ 0.0001233900000000, -0.0012748400000000, 0.0010198000000000 ] - [ 0.0003076600000000, -0.0017286300000000, 0.0014531900000000 ] - [ 0.0000903200000000, -0.0015809200000000, 0.0010134200000000 ] - [ 0.0006716500000000, 0.0029953200000000, 0.0012691300000000 ] - [ -0.0000213300000000, 0.0015814400000000, 0.0011335100000000 ] - [ -0.0007318500000000, -0.0004395700000000, 0.0037064000000000 ] - [ 0.0001453700000000, 0.0012951200000000, 0.0012951100000000 ] - [ 0.0001734500000000, 0.0015997400000000, -0.0009927200000000 ] - [ -0.0006693200000000, 0.0015474700000000, -0.0017029700000000 ] - [ -0.0002369200000000, 0.0011411900000000, -0.0010910900000000 ] - [ -0.0002501400000000, 0.0013777000000000, -0.0013065800000000 ] - [ -0.0000375000000000, -0.0005025500000000, -0.0002646800000000 ] - [ -0.0002571200000000, -0.0014759900000000, -0.0013192300000000 ] - [ 0.0000521900000000, -0.0035985000000000, -0.0092191200000000 ] - [ -0.0002668000000000, -0.0015281900000000, -0.0012846800000000 ] - [ 0.0006409200000000, 0.0012627200000000, 0.0017617900000000 ] - [ -0.0005168200000000, 0.0002655500000000, -0.0008138600000000 ] - [ 0.0000881100000000, -0.0012145600000000, -0.0000870900000000 ] - [ -0.0004857000000000, 0.0001519200000000, -0.0007777100000000 ] - [ -0.0000190200000000, 0.0001768300000000, -0.0001941000000000 ] - [ -0.0004799100000000, -0.0001898900000000, -0.0008998800000000 ] - [ 0.0001067400000000, -0.0003267600000000, -0.0008812900000000 ] - [ -0.0005584800000000, -0.0002524400000000, -0.0007599200000000 ] - [ 0.0003224700000000, -0.0000046700000000, 0.0005185300000000 ] - [ 0.0002571500000000, 0.0002136000000000, 0.0003790200000000 ] - [ 0.0005916400000000, -0.0003896200000000, 0.0006977400000000 ] - [ 0.0001598700000000, -0.0002854100000000, 0.0004444900000000 ] - [ -0.0009481400000000, -0.0009065200000000, -0.0003821100000000 ] - [ -0.0015405000000000, -0.0000887200000000, -0.0006171800000000 ] - [ -0.0011237900000000, -0.0011384700000000, -0.0004097200000000 ] - [ -0.0009204200000000, -0.0016719500000000, -0.0006580200000000 ] - [ 0.0010312400000000, -0.0009970300000000, 0.0002316800000000 ] - [ 0.0012871700000000, -0.0007948000000000, 0.0000637200000000 ] - [ 0.0010255600000000, -0.0010955100000000, 0.0001041600000000 ] - [ 0.0008448900000000, -0.0012261000000000, 0.0003695100000000 ] - [ 0.0011034100000000, 0.0014206200000000, 0.0007029600000000 ] - [ 0.0008123500000000, 0.0013236200000000, 0.0006235200000000 ] - [ 0.0006095300000000, 0.0008248400000000, 0.0008861200000000 ] - [ 0.0011011000000000, 0.0008591300000000, 0.0004543700000000 ] - [ 0.0003786300000000, 0.0026091800000000, 0.0011537700000000 ] - [ -0.0010983800000000, 0.0012186500000000, -0.0004611100000000 ] - [ -0.0015941500000000, -0.0017768500000000, -0.0041500800000000 ] - [ -0.0009420900000000, 0.0009693700000000, -0.0004450500000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000560800000000, -0.0020619800000000, 0.0002666700000000 ] - [ -0.0002178700000000, -0.0018240600000000, 0.0000560700000000 ] - [ 0.0001349900000000, -0.0018183700000000, 0.0003592700000000 ] - [ -0.0002843200000000, -0.0022047600000000, -0.0000896100000000 ] - [ 0.0006348300000000, -0.0010234300000000, -0.0014430800000000 ] - [ -0.0001335700000000, -0.0017295800000000, -0.0004536500000000 ] - [ 0.0005393600000000, -0.0032007400000000, -0.0003981000000000 ] - [ -0.0000886500000000, -0.0021901700000000, -0.0008001700000000 ] - [ -0.0002792000000000, 0.0027004900000000, 0.0001387100000000 ] - [ -0.0002358100000000, 0.0021588500000000, -0.0003900800000000 ] - [ 0.0004767200000000, 0.0008886900000000, -0.0000766800000000 ] - [ -0.0001181000000000, 0.0016915600000000, -0.0004304600000000 ] - [ -0.0157571000000000, -0.0166040200000000, -0.0007385200000000 ] - [ -0.0001091800000000, 0.0019915800000000, 0.0003467700000000 ] - [ 0.0031154400000000, -0.0047901300000000, 0.0014084000000000 ] - [ -0.0001730500000000, 0.0019193400000000, 0.0003213000000000 ] - [ -0.0018485000000000, -0.0012299400000000, 0.0023367400000000 ] - [ -0.0018900800000000, -0.0008722600000000, 0.0021627200000000 ] - [ -0.0016421000000000, -0.0003844200000000, 0.0016813700000000 ] - [ -0.0017787000000000, -0.0007959400000000, 0.0016652300000000 ] - [ 0.0018629800000000, 0.0003600400000000, -0.0021653700000000 ] - [ 0.0018064900000000, -0.0008687000000000, -0.0023427200000000 ] - [ 0.0032074500000000, -0.0036077000000000, -0.0054720400000000 ] - [ 0.0018287200000000, -0.0010168500000000, -0.0023326500000000 ] - [ 0.0009330000000000, 0.0009410500000000, -0.0015684700000000 ] - [ 0.0017701000000000, 0.0010748400000000, -0.0021267000000000 ] - [ 0.0024129900000000, 0.0008008700000000, -0.0023851100000000 ] - [ 0.0012659700000000, 0.0008940900000000, -0.0025851400000000 ] - [ -0.0023856200000000, 0.0076865100000000, 0.0047476900000000 ] - [ -0.0019817500000000, 0.0009759700000000, 0.0023443500000000 ] - [ -0.0013279900000000, -0.0013608400000000, 0.0016602700000000 ] - [ -0.0022211400000000, 0.0008282000000000, 0.0024230000000000 ] - [ 0.0006113200000000, -0.0001886000000000, -0.0014005200000000 ] - [ 0.0010890600000000, -0.0005574300000000, -0.0012897400000000 ] - [ 0.0007295800000000, -0.0000969200000000, -0.0013937100000000 ] - [ -0.0008088700000000, -0.0000743100000000, -0.0030368900000000 ] - [ 0.0754182100000000, 0.0985333100000000, 0.0369102000000000 ] - [ -0.0007280900000000, -0.0002593700000000, -0.0018846500000000 ] - [ -0.0008586700000000, -0.0028577100000000, -0.0019092600000000 ] - [ -0.0008560700000000, -0.0003638300000000, -0.0018899400000000 ] - [ -0.0012561800000000, 0.0002972800000000, 0.0011113400000000 ] - [ -0.0004464900000000, 0.0002350800000000, 0.0014309900000000 ] - [ -0.0001864100000000, 0.0002358200000000, 0.0020365100000000 ] - [ -0.0015119100000000, 0.0001497400000000, 0.0015442700000000 ] - [ -0.0013915100000000, 0.0071658900000000, -0.0039323300000000 ] - [ 0.0007078100000000, 0.0003118300000000, -0.0013217600000000 ] - [ 0.0008286000000000, -0.0027007300000000, -0.0002860300000000 ] - [ 0.0006679400000000, 0.0000567100000000, -0.0012777700000000 ] - [ -0.0005726500000000, 0.0000506400000000, -0.0016599100000000 ] - [ -0.0006716900000000, 0.0002895600000000, -0.0019475400000000 ] - [ -0.0003345900000000, 0.0003896000000000, -0.0022156300000000 ] - [ -0.0014390700000000, 0.0005584800000000, -0.0024395400000000 ] - [ 0.0012107500000000, 0.0007650500000000, 0.0019057400000000 ] - [ 0.0004176700000000, 0.0002040600000000, 0.0016801000000000 ] - [ 0.0012379100000000, 0.0001450700000000, 0.0017298500000000 ] - [ 0.0004333800000000, 0.0000830700000000, 0.0017999200000000 ] - [ -0.0026974900000000, -0.0021218900000000, 0.0040622500000000 ] - [ 0.0005284700000000, -0.0001724000000000, 0.0019057600000000 ] - [ 0.0035661000000000, -0.0021429000000000, 0.0019478400000000 ] - [ 0.0001860700000000, -0.0001703400000000, 0.0017965800000000 ] - [ -0.0007118800000000, 0.0001610300000000, 0.0010176300000000 ] - [ -0.0008648400000000, 0.0002656700000000, 0.0008636500000000 ] - [ -0.0006098900000000, -0.0001203700000000, 0.0006816000000000 ] - [ -0.0006488800000000, -0.0002667400000000, 0.0011966700000000 ] - [ 0.0009392000000000, -0.0041052200000000, -0.0000906100000000 ] - [ -0.0013130600000000, -0.0026899200000000, -0.0001962100000000 ] - [ -0.0039708700000000, -0.0014244900000000, -0.0005778700000000 ] - [ -0.0002925600000000, -0.0016108400000000, 0.0002251700000000 ] - [ 0.0014789400000000, 0.0023429000000000, 0.0000953200000000 ] - [ 0.0018332000000000, 0.0020530400000000, 0.0001957900000000 ] - [ 0.0007994600000000, 0.0022021300000000, 0.0004001100000000 ] - [ 0.0020888500000000, 0.0028929200000000, 0.0014779900000000 ] - [ -0.0498472600000000, -0.0530492700000000, -0.0086036400000000 ] - [ 0.0017169900000000, -0.0022850900000000, -0.0000519400000000 ] - [ 0.0014230200000000, 0.0042138900000000, -0.0004305100000000 ] - [ 0.0017066500000000, -0.0021864200000000, -0.0002435600000000 ] - [ -0.0019365300000000, 0.0007864200000000, 0.0002125000000000 ] - [ -0.0010759600000000, 0.0018757400000000, 0.0004705300000000 ] - [ -0.0038666600000000, 0.0032190000000000, 0.0025748500000000 ] - [ -0.0012185800000000, 0.0025568300000000, 0.0001790800000000 ] - [ -0.0048058600000000, -0.0351822500000000, -0.0313367800000000 ] - [ 0.0004534500000000, 0.0001299500000000, 0.0007353300000000 ] - [ -0.0014975600000000, 0.0035801100000000, -0.0008538400000000 ] - [ 0.0004959700000000, 0.0002608900000000, 0.0007055200000000 ] - [ 0.0008414900000000, -0.0021226500000000, 0.0017141600000000 ] - [ 0.0002861600000000, -0.0016773100000000, 0.0014362700000000 ] - [ 0.0001039500000000, -0.0012280400000000, 0.0010092200000000 ] - [ 0.0003198700000000, -0.0013738500000000, 0.0014432500000000 ] - [ -0.0002619400000000, -0.0000003900000000, 0.0012006200000000 ] - [ 0.0004297400000000, 0.0013735600000000, 0.0013243600000000 ] - [ 0.0011532900000000, 0.0033915200000000, -0.0012623500000000 ] - [ 0.0002633500000000, 0.0016584300000000, 0.0011632800000000 ] - [ -0.0005838700000000, 0.0013541400000000, -0.0014606500000000 ] - [ 0.0002337100000000, 0.0013899900000000, -0.0007707100000000 ] - [ -0.0001762400000000, 0.0018114500000000, -0.0013652900000000 ] - [ -0.0001589100000000, 0.0015797900000000, -0.0011508100000000 ] - [ -0.0003721800000000, -0.0024523900000000, -0.0021863200000000 ] - [ -0.0001567600000000, -0.0014800400000000, -0.0011386200000000 ] - [ -0.0004415900000000, 0.0006550300000000, 0.0067504300000000 ] - [ -0.0001456100000000, -0.0014255200000000, -0.0011741100000000 ] - [ -0.0013654500000000, -0.0009226200000000, -0.0031337800000000 ] - [ -0.0002165900000000, 0.0000559300000000, -0.0005440200000000 ] - [ -0.0008163200000000, 0.0015301900000000, -0.0012627000000000 ] - [ -0.0002457900000000, 0.0001718500000000, -0.0005804500000000 ] - [ -0.0007099800000000, -0.0005010500000000, -0.0011584300000000 ] - [ -0.0002515700000000, -0.0001344100000000, -0.0004591000000000 ] - [ -0.0008282400000000, 0.0000052300000000, -0.0004737100000000 ] - [ -0.0001729400000000, -0.0000693200000000, -0.0005988700000000 ] - [ 0.0004082900000000, -0.0003173300000000, 0.0008372900000000 ] - [ 0.0004726400000000, -0.0005289400000000, 0.0009713500000000 ] - [ 0.0001406400000000, 0.0000661600000000, 0.0006600300000000 ] - [ 0.0005694200000000, -0.0000380000000000, 0.0009108600000000 ] - [ -0.0010893800000000, -0.0011855800000000, -0.0004637100000000 ] - [ -0.0005017300000000, -0.0020014500000000, -0.0002377300000000 ] - [ -0.0009147100000000, -0.0009588400000000, -0.0004408200000000 ] - [ -0.0011209000000000, -0.0004265500000000, -0.0001953000000000 ] - [ 0.0010071000000000, -0.0010997100000000, 0.0006165200000000 ] - [ 0.0007500300000000, -0.0013059200000000, 0.0007852000000000 ] - [ 0.0010131500000000, -0.0010002100000000, 0.0007438900000000 ] - [ 0.0011933300000000, -0.0008696100000000, 0.0004779100000000 ] - [ 0.0009341100000000, 0.0006783500000000, 0.0001500200000000 ] - [ 0.0012102500000000, 0.0007629700000000, 0.0002296200000000 ] - [ 0.0014224800000000, 0.0012692200000000, -0.0000326100000000 ] - [ 0.0009409300000000, 0.0012394900000000, 0.0003967900000000 ] - [ -0.0024007200000000, -0.0004651000000000, -0.0020002400000000 ] - [ -0.0009420000000000, 0.0008790800000000, -0.0003897600000000 ] - [ -0.0004440400000000, 0.0038726800000000, 0.0033222100000000 ] - [ -0.0010974200000000, 0.0011269400000000, -0.0004061000000000 ]- atom: 37 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ -0.0004576100000000, -0.0013230400000000, 0.0022971900000000 ] - [ 0.0000139500000000, -0.0018298500000000, 0.0002949200000000 ] - [ -0.0003474100000000, -0.0024609200000000, 0.0011710900000000 ] - [ 0.0000179600000000, -0.0019372800000000, 0.0004543600000000 ] - [ 0.0001631100000000, -0.0021810900000000, 0.0001823500000000 ] - [ 0.0000959500000000, -0.0020095400000000, -0.0000211600000000 ] - [ 0.0001053700000000, -0.0017344600000000, 0.0001854200000000 ] - [ 0.0000491500000000, -0.0019910900000000, -0.0002367900000000 ] - [ -0.0010437300000000, 0.0011213900000000, -0.0008315600000000 ] - [ -0.0003135900000000, 0.0021549100000000, -0.0009531500000000 ] - [ -0.0005513300000000, 0.0029901600000000, -0.0007625100000000 ] - [ -0.0000944500000000, 0.0017330400000000, -0.0006727500000000 ] - [ 0.0010768100000000, -0.0024537700000000, -0.0042488600000000 ] - [ -0.0002531600000000, 0.0020587200000000, 0.0001988900000000 ] - [ 0.0002398900000000, 0.0027740900000000, -0.0003588200000000 ] - [ -0.0002210300000000, 0.0019361400000000, 0.0002287900000000 ] - [ -0.0017693700000000, -0.0000705900000000, 0.0033492400000000 ] - [ -0.0019271200000000, -0.0008596100000000, 0.0023544600000000 ] - [ -0.0025354000000000, -0.0034166200000000, 0.0046702700000000 ] - [ -0.0018997400000000, -0.0009038700000000, 0.0023728200000000 ] - [ 0.0017931100000000, -0.0009234300000000, -0.0019035200000000 ] - [ 0.0014162600000000, -0.0008047600000000, -0.0015694900000000 ] - [ 0.0014357800000000, -0.0004881500000000, -0.0012072900000000 ] - [ 0.0017442500000000, -0.0008762600000000, -0.0019647900000000 ] - [ 0.0012300100000000, 0.0004518900000000, -0.0020496400000000 ] - [ 0.0021623400000000, 0.0010196500000000, -0.0027136400000000 ] - [ 0.0010466900000000, 0.0012935400000000, -0.0022881600000000 ] - [ 0.0018689100000000, 0.0010308500000000, -0.0027137900000000 ] - [ -0.0233122400000000, 0.0000074100000000, 0.0085367700000000 ] - [ -0.0019765600000000, 0.0008895900000000, 0.0020611400000000 ] - [ -0.0017673500000000, 0.0007825800000000, 0.0018484800000000 ] - [ -0.0018292900000000, 0.0009226000000000, 0.0021084700000000 ] - [ 0.0007780500000000, 0.0001661300000000, -0.0003475100000000 ] - [ 0.0010644500000000, -0.0000499300000000, -0.0009987800000000 ] - [ 0.0007178300000000, 0.0005111500000000, -0.0000134200000000 ] - [ 0.0011366600000000, -0.0002823000000000, -0.0009578100000000 ] - [ 0.1059060700000000, 0.0072992100000000, -0.0417650000000000 ] - [ -0.0010529900000000, -0.0003282300000000, -0.0019977800000000 ] - [ -0.0004818000000000, -0.0003800700000000, -0.0026496100000000 ] - [ -0.0008541400000000, -0.0003918300000000, -0.0020238700000000 ] - [ -0.0010231000000000, -0.0004139900000000, 0.0003564500000000 ] - [ -0.0012716600000000, 0.0005898000000000, 0.0009926400000000 ] - [ -0.0012471800000000, 0.0000331000000000, 0.0003648900000000 ] - [ -0.0012224200000000, -0.0006335700000000, 0.0007907800000000 ] - [ 0.0054687500000000, 0.0015161700000000, -0.0056484300000000 ] - [ 0.0001130800000000, 0.0001132300000000, -0.0017746600000000 ] - [ 0.0005002800000000, 0.0000820600000000, -0.0020615700000000 ] - [ 0.0004381900000000, 0.0002360100000000, -0.0015474400000000 ] - [ -0.0011014900000000, 0.0004319300000000, -0.0013540700000000 ] - [ -0.0004708500000000, 0.0002436000000000, -0.0018200400000000 ] - [ -0.0010538400000000, -0.0001605000000000, -0.0009208800000000 ] - [ -0.0004015100000000, 0.0002359300000000, -0.0018557900000000 ] - [ 0.0002508500000000, 0.0005690100000000, 0.0029019100000000 ] - [ 0.0010110300000000, 0.0003342200000000, 0.0021773900000000 ] - [ 0.0007208100000000, 0.0007341300000000, 0.0026720300000000 ] - [ 0.0007357100000000, 0.0002411000000000, 0.0019301300000000 ] - [ -0.0003428300000000, -0.0017788000000000, 0.0017739100000000 ] - [ 0.0003028000000000, -0.0001115500000000, 0.0017159200000000 ] - [ -0.0024383100000000, 0.0033405700000000, 0.0004451500000000 ] - [ 0.0003070400000000, -0.0002020600000000, 0.0017176400000000 ] - [ -0.0007315400000000, -0.0003622400000000, 0.0017942100000000 ] - [ 0.0004628700000000, 0.0000636900000000, 0.0024139400000000 ] - [ -0.0005521600000000, -0.0003536500000000, 0.0019479200000000 ] - [ -0.0004255000000000, -0.0003198300000000, 0.0016468000000000 ] - [ -0.0000891500000000, -0.0009375900000000, 0.0009886600000000 ] - [ -0.0009938100000000, -0.0026706000000000, 0.0009745700000000 ] - [ 0.0014324300000000, -0.0031043100000000, 0.0011943300000000 ] - [ -0.0008401600000000, -0.0018692100000000, 0.0011154100000000 ] - [ 0.0019469900000000, 0.0012561300000000, -0.0015458300000000 ] - [ 0.0012685300000000, 0.0020318100000000, -0.0003202600000000 ] - [ 0.0028186400000000, 0.0025303700000000, -0.0028050100000000 ] - [ 0.0013001200000000, 0.0021260300000000, -0.0003155200000000 ] - [ -0.0843670000000000, -0.0237547000000000, 0.0207604800000000 ] - [ 0.0020075500000000, -0.0024386400000000, 0.0003904300000000 ] - [ 0.0013647400000000, -0.0023675200000000, 0.0003149900000000 ] - [ 0.0019130400000000, -0.0022039400000000, 0.0003001900000000 ] - [ -0.0011047100000000, 0.0026355300000000, -0.0008385800000000 ] - [ -0.0016514400000000, 0.0024596300000000, -0.0012873100000000 ] - [ -0.0013964500000000, 0.0022153000000000, -0.0010615300000000 ] - [ -0.0016081500000000, 0.0023252800000000, -0.0005225400000000 ] - [ -0.0005735700000000, 0.0190375200000000, 0.0178433100000000 ] - [ 0.0005669000000000, 0.0001997500000000, 0.0007256700000000 ] - [ -0.0007027700000000, -0.0001651500000000, 0.0018109200000000 ] - [ 0.0005129400000000, 0.0002109300000000, 0.0007744200000000 ] - [ -0.0020116900000000, 0.0005552500000000, 0.0004358000000000 ] - [ 0.0002228900000000, -0.0014776600000000, 0.0012346800000000 ] - [ 0.0000029700000000, -0.0018369700000000, 0.0010173300000000 ] - [ 0.0002123300000000, -0.0015309800000000, 0.0011596200000000 ] - [ 0.0008026700000000, -0.0033507700000000, -0.0005949700000000 ] - [ 0.0003682200000000, 0.0015208100000000, 0.0013696700000000 ] - [ 0.0003217400000000, 0.0021558500000000, 0.0009643900000000 ] - [ 0.0003533900000000, 0.0013635300000000, 0.0014109300000000 ] - [ 0.0011732100000000, 0.0012781400000000, -0.0008251700000000 ] - [ -0.0003149100000000, 0.0012907300000000, -0.0011052900000000 ] - [ 0.0000155100000000, 0.0017285800000000, -0.0014178900000000 ] - [ -0.0002281700000000, 0.0015323200000000, -0.0009741700000000 ] - [ -0.0005470200000000, -0.0017230200000000, -0.0015756400000000 ] - [ 0.0000054000000000, -0.0014311200000000, -0.0015521100000000 ] - [ 0.0010517300000000, -0.0011613600000000, -0.0036804200000000 ] - [ -0.0001757800000000, -0.0014653400000000, -0.0014196400000000 ] - [ -0.0027435100000000, -0.0018306800000000, 0.0060290500000000 ] - [ -0.0001244400000000, 0.0001265700000000, -0.0005529500000000 ] - [ -0.0009333200000000, 0.0007755400000000, -0.0003293200000000 ] - [ -0.0002354700000000, 0.0001180200000000, -0.0005687000000000 ] - [ -0.0002303000000000, -0.0001875100000000, -0.0017680700000000 ] - [ -0.0004169200000000, -0.0002514700000000, -0.0006854800000000 ] - [ -0.0003373800000000, -0.0002013300000000, -0.0019909300000000 ] - [ -0.0004918500000000, -0.0001356400000000, -0.0006586000000000 ] - [ 0.0001668300000000, 0.0001354800000000, -0.0003809900000000 ] - [ 0.0002383900000000, -0.0001430800000000, 0.0007838000000000 ] - [ 0.0006654900000000, -0.0002902100000000, 0.0002586900000000 ] - [ 0.0002971600000000, -0.0001414300000000, 0.0006971800000000 ] - [ -0.0011098000000000, -0.0014118300000000, -0.0016435200000000 ] - [ -0.0014216400000000, -0.0007405600000000, -0.0002528000000000 ] - [ -0.0009047700000000, -0.0010797200000000, -0.0009741000000000 ] - [ -0.0011593900000000, -0.0010477900000000, -0.0004652800000000 ] - [ 0.0012072200000000, -0.0010661700000000, -0.0000386900000000 ] - [ 0.0003290100000000, -0.0017065600000000, 0.0004082600000000 ] - [ 0.0010820100000000, -0.0009440400000000, 0.0000024200000000 ] - [ 0.0007470400000000, -0.0007795900000000, 0.0002725200000000 ] - [ 0.0012825200000000, 0.0009399900000000, 0.0013202300000000 ] - [ 0.0041602900000000, 0.0021174000000000, 0.0001602100000000 ] - [ 0.0008658700000000, 0.0012367600000000, 0.0012044500000000 ] - [ 0.0012510500000000, 0.0007727100000000, 0.0003313400000000 ] - [ -0.0021262900000000, 0.0011405400000000, -0.0000099500000000 ] - [ -0.0006737900000000, 0.0012566000000000, -0.0004178100000000 ] - [ -0.0010648200000000, 0.0015252700000000, 0.0010253100000000 ] - [ -0.0007796600000000, 0.0009733900000000, -0.0004239600000000 ]- atom: 37 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ 0.0003831300000000, -0.0025789300000000, -0.0015726100000000 ] - [ -0.0000875700000000, -0.0020653300000000, 0.0004418200000000 ] - [ 0.0002725100000000, -0.0014294600000000, -0.0004402800000000 ] - [ -0.0000933700000000, -0.0019602300000000, 0.0002791900000000 ] - [ -0.0000898100000000, -0.0017166900000000, -0.0009137800000000 ] - [ -0.0000270200000000, -0.0018849900000000, -0.0007052200000000 ] - [ -0.0000326000000000, -0.0021607500000000, -0.0009155200000000 ] - [ 0.0000211300000000, -0.0019065300000000, -0.0004892600000000 ] - [ 0.0011350000000000, 0.0027838600000000, 0.0000991700000000 ] - [ 0.0003906900000000, 0.0017420300000000, 0.0002140500000000 ] - [ 0.0006328000000000, 0.0008949300000000, 0.0000322000000000 ] - [ 0.0001719300000000, 0.0021641900000000, -0.0000631500000000 ] - [ -0.0011326600000000, 0.0063572500000000, 0.0049617700000000 ] - [ 0.0001829300000000, 0.0018391300000000, 0.0005316300000000 ] - [ -0.0003002100000000, 0.0010994300000000, 0.0010859500000000 ] - [ 0.0001508300000000, 0.0019604100000000, 0.0005015300000000 ] - [ -0.0019361200000000, -0.0017419100000000, 0.0011308800000000 ] - [ -0.0017704500000000, -0.0009485600000000, 0.0021210900000000 ] - [ -0.0011648000000000, 0.0016334200000000, -0.0002052600000000 ] - [ -0.0017975900000000, -0.0009048300000000, 0.0021018300000000 ] - [ 0.0019096700000000, -0.0008836200000000, -0.0025739200000000 ] - [ 0.0022791400000000, -0.0010040300000000, -0.0029034500000000 ] - [ 0.0022685200000000, -0.0013210600000000, -0.0032796400000000 ] - [ 0.0019536700000000, -0.0009318200000000, -0.0025092400000000 ] - [ 0.0024709300000000, 0.0013599800000000, -0.0024253800000000 ] - [ 0.0015414200000000, 0.0007884700000000, -0.0017652900000000 ] - [ 0.0026594100000000, 0.0005107500000000, -0.0021854500000000 ] - [ 0.0018364500000000, 0.0007838400000000, -0.0017654300000000 ] - [ 0.0191521800000000, 0.0017776100000000, -0.0039239800000000 ] - [ -0.0017226700000000, 0.0009199600000000, 0.0024167800000000 ] - [ -0.0019274400000000, 0.0010218300000000, 0.0026190200000000 ] - [ -0.0018708800000000, 0.0008867200000000, 0.0023692300000000 ] - [ 0.0005633600000000, -0.0004465200000000, -0.0023417500000000 ] - [ 0.0002784900000000, -0.0002274100000000, -0.0016887100000000 ] - [ 0.0006243100000000, -0.0007866000000000, -0.0026761200000000 ] - [ 0.0002047500000000, 0.0000058000000000, -0.0017297000000000 ] - [ -0.1059828800000000, -0.0069889700000000, 0.0392859900000000 ] - [ -0.0001917700000000, -0.0001945200000000, -0.0017939100000000 ] - [ -0.0007669700000000, -0.0001454200000000, -0.0011378700000000 ] - [ -0.0003893400000000, -0.0001305600000000, -0.0017676000000000 ] - [ -0.0003183700000000, 0.0006944100000000, 0.0023357700000000 ] - [ -0.0000734000000000, -0.0003098600000000, 0.0016914800000000 ] - [ -0.0000903900000000, 0.0002454200000000, 0.0023307700000000 ] - [ -0.0001212900000000, 0.0009024700000000, 0.0018881900000000 ] - [ -0.0040607100000000, -0.0012149500000000, 0.0029984200000000 ] - [ 0.0012322100000000, 0.0001638600000000, -0.0009106400000000 ] - [ 0.0008443000000000, 0.0001935700000000, -0.0006212500000000 ] - [ 0.0009063100000000, 0.0000401500000000, -0.0011378000000000 ] - [ -0.0001428200000000, 0.0000888700000000, -0.0024380100000000 ] - [ -0.0007744700000000, 0.0002786000000000, -0.0019693600000000 ] - [ -0.0001913800000000, 0.0006846200000000, -0.0028726600000000 ] - [ -0.0008430400000000, 0.0002824500000000, -0.0019326700000000 ] - [ 0.0009988900000000, -0.0000483800000000, 0.0008863500000000 ] - [ 0.0002270100000000, 0.0001877800000000, 0.0016164800000000 ] - [ 0.0005264700000000, -0.0002101000000000, 0.0011209800000000 ] - [ 0.0005093600000000, 0.0002815900000000, 0.0018630700000000 ] - [ 0.0015862200000000, 0.0012719800000000, 0.0020162300000000 ] - [ 0.0009421700000000, -0.0004105800000000, 0.0020750400000000 ] - [ 0.0037194000000000, -0.0039207800000000, 0.0033653200000000 ] - [ 0.0009408700000000, -0.0003199400000000, 0.0020728300000000 ] - [ -0.0006103600000000, 0.0000863700000000, 0.0008916300000000 ] - [ -0.0018121000000000, -0.0003440900000000, 0.0002756100000000 ] - [ -0.0007893300000000, 0.0000764800000000, 0.0007393300000000 ] - [ -0.0009200800000000, 0.0000416100000000, 0.0010437900000000 ] - [ -0.0028342100000000, -0.0035329300000000, -0.0009886600000000 ] - [ -0.0019333500000000, -0.0017892400000000, -0.0009660900000000 ] - [ -0.0043743400000000, -0.0013523500000000, -0.0011977000000000 ] - [ -0.0020899600000000, -0.0025935000000000, -0.0011025000000000 ] - [ 0.0009790900000000, 0.0032134500000000, 0.0015475700000000 ] - [ 0.0016530400000000, 0.0024246800000000, 0.0003209100000000 ] - [ 0.0000979400000000, 0.0019245000000000, 0.0028155600000000 ] - [ 0.0016182200000000, 0.0023363700000000, 0.0003192200000000 ] - [ 0.0858579700000000, 0.0184961000000000, -0.0216455100000000 ] - [ 0.0009128300000000, -0.0020196100000000, -0.0003930600000000 ] - [ 0.0015600100000000, -0.0020784300000000, -0.0003103000000000 ] - [ 0.0010078000000000, -0.0022543100000000, -0.0003029800000000 ] - [ -0.0018233300000000, 0.0018191700000000, 0.0008425200000000 ] - [ -0.0012671800000000, 0.0019978700000000, 0.0012868600000000 ] - [ -0.0015378600000000, 0.0022450100000000, 0.0010712300000000 ] - [ -0.0013140600000000, 0.0021318000000000, 0.0005216500000000 ] - [ 0.0015201800000000, -0.0185324300000000, -0.0166409900000000 ] - [ 0.0001630600000000, 0.0001221600000000, 0.0006330200000000 ] - [ 0.0014486500000000, 0.0004832100000000, -0.0004524000000000 ] - [ 0.0002160100000000, 0.0001107000000000, 0.0005843300000000 ] - [ 0.0024481300000000, -0.0035084900000000, 0.0019803700000000 ] - [ 0.0001868000000000, -0.0014765100000000, 0.0012248000000000 ] - [ 0.0004112300000000, -0.0011167700000000, 0.0014433000000000 ] - [ 0.0001982700000000, -0.0014232100000000, 0.0013008500000000 ] - [ -0.0004008100000000, 0.0062743300000000, 0.0030499100000000 ] - [ 0.0000425500000000, 0.0014329000000000, 0.0010888400000000 ] - [ 0.0000860900000000, 0.0007998400000000, 0.0015056500000000 ] - [ 0.0000572100000000, 0.0015910400000000, 0.0010470300000000 ] - [ -0.0016052400000000, 0.0016758500000000, -0.0016345200000000 ] - [ -0.0001141400000000, 0.0016542800000000, -0.0013611400000000 ] - [ -0.0004287800000000, 0.0012246800000000, -0.0010398700000000 ] - [ -0.0001858400000000, 0.0014219900000000, -0.0014854600000000 ] - [ 0.0001317400000000, -0.0012312800000000, -0.0008804900000000 ] - [ -0.0004143000000000, -0.0015215000000000, -0.0009075200000000 ] - [ -0.0014558400000000, -0.0017785400000000, 0.0012711900000000 ] - [ -0.0002348500000000, -0.0014895700000000, -0.0010388600000000 ] - [ 0.0023710000000000, 0.0019758800000000, -0.0078481400000000 ] - [ -0.0006072200000000, 0.0001955300000000, -0.0008029400000000 ] - [ 0.0002074000000000, -0.0004557600000000, -0.0010289800000000 ] - [ -0.0004960400000000, 0.0002041200000000, -0.0007875700000000 ] - [ -0.0005000000000000, -0.0001311600000000, 0.0004100100000000 ] - [ -0.0003133800000000, -0.0000705400000000, -0.0006722700000000 ] - [ -0.0003968600000000, -0.0001217400000000, 0.0006332800000000 ] - [ -0.0002375900000000, -0.0001862600000000, -0.0006996400000000 ] - [ 0.0005649800000000, -0.0004577000000000, 0.0017428500000000 ] - [ 0.0004934400000000, -0.0001758500000000, 0.0005690300000000 ] - [ 0.0000637800000000, -0.0000318700000000, 0.0010998100000000 ] - [ 0.0004333200000000, -0.0001809900000000, 0.0006596800000000 ] - [ -0.0009323100000000, -0.0006854400000000, 0.0007971000000000 ] - [ -0.0006154100000000, -0.0013583100000000, -0.0005994100000000 ] - [ -0.0011338300000000, -0.0010167700000000, 0.0001253600000000 ] - [ -0.0008796200000000, -0.0010478400000000, -0.0003854700000000 ] - [ 0.0008284100000000, -0.0010297500000000, 0.0008926100000000 ] - [ 0.0017126100000000, -0.0003877400000000, 0.0004379500000000 ] - [ 0.0009555200000000, -0.0011526400000000, 0.0008509000000000 ] - [ 0.0012962500000000, -0.0013175000000000, 0.0005751000000000 ] - [ 0.0007522600000000, 0.0011570600000000, -0.0004749200000000 ] - [ -0.0020841300000000, -0.0000077400000000, 0.0006899500000000 ] - [ 0.0011726700000000, 0.0008580000000000, -0.0003577600000000 ] - [ 0.0007858000000000, 0.0013223400000000, 0.0005226800000000 ] - [ 0.0000932400000000, 0.0009825100000000, -0.0008587500000000 ] - [ -0.0013674200000000, 0.0008387900000000, -0.0004331300000000 ] - [ -0.0009733300000000, 0.0005642100000000, -0.0018862100000000 ] - [ -0.0012608700000000, 0.0011234600000000, -0.0004263700000000 ]- atom: 65 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ 0.0018308500000000, -0.0016402300000000, -0.0006812600000000 ] - [ -0.0006052200000000, -0.0025417400000000, 0.0000298900000000 ] - [ 0.0018544800000000, -0.0017096000000000, -0.0003056700000000 ] - [ -0.0003522000000000, -0.0014617200000000, -0.0004100700000000 ] - [ -0.0001251000000000, -0.0022748200000000, 0.0016350600000000 ] - [ -0.0004958400000000, -0.0018765900000000, -0.0016862800000000 ] - [ -0.0000658100000000, -0.0017545300000000, 0.0007692200000000 ] - [ -0.0004298100000000, -0.0018254800000000, -0.0015326100000000 ] - [ 0.0287845800000000, 0.0101976000000000, 0.0002288100000000 ] - [ -0.0005597900000000, 0.0018612200000000, -0.0005879300000000 ] - [ 0.0045916600000000, 0.0021420600000000, 0.0008892900000000 ] - [ -0.0005607000000000, 0.0018797800000000, -0.0005688200000000 ] - [ -0.0005895400000000, 0.0009255100000000, 0.0007166900000000 ] - [ -0.0004970100000000, 0.0028646900000000, -0.0001759300000000 ] - [ -0.0017426300000000, 0.0024714100000000, 0.0004854900000000 ] - [ -0.0033906800000000, 0.0007103500000000, -0.0006744400000000 ] - [ 0.0002652900000000, 0.0019420300000000, -0.0022056700000000 ] - [ -0.0021119300000000, -0.0009185300000000, 0.0021970400000000 ] - [ -0.0008559200000000, -0.0008350600000000, 0.0006441600000000 ] - [ -0.0022839300000000, -0.0007887600000000, 0.0026252300000000 ] - [ 0.0019508200000000, -0.0012108300000000, -0.0011386200000000 ] - [ 0.0018038100000000, -0.0011510400000000, -0.0030161200000000 ] - [ 0.0016944200000000, 0.0013290700000000, -0.0001065800000000 ] - [ 0.0019156000000000, -0.0012877600000000, -0.0032454100000000 ] - [ 0.0842771300000000, 0.0247544100000000, -0.0820986500000000 ] - [ 0.0010372600000000, 0.0008992200000000, -0.0020807100000000 ] - [ 0.0032923700000000, 0.0008254800000000, -0.0038708000000000 ] - [ 0.0009702400000000, 0.0008700900000000, -0.0019403400000000 ] - [ -0.0032124900000000, 0.0009079400000000, 0.0030553400000000 ] - [ -0.0023904600000000, 0.0021351400000000, 0.0010415100000000 ] - [ -0.0034398300000000, 0.0016023700000000, 0.0035227900000000 ] - [ -0.0023033900000000, -0.0007473800000000, 0.0009711700000000 ] - [ 0.0010286100000000, -0.0002832100000000, -0.0021278900000000 ] - [ 0.0010187600000000, -0.0018987100000000, -0.0028845100000000 ] - [ 0.0005386300000000, -0.0001084500000000, -0.0020053100000000 ] - [ 0.0016281800000000, 0.0000378900000000, -0.0006433200000000 ] - [ -0.0034612700000000, -0.0026649100000000, -0.0020785500000000 ] - [ -0.0019696800000000, -0.0004114300000000, -0.0021928200000000 ] - [ -0.0032836400000000, 0.0022541000000000, -0.0001341300000000 ] - [ -0.0024778300000000, -0.0014391300000000, -0.0023326200000000 ] - [ 0.0579542000000000, 0.0183192600000000, 0.0658291800000000 ] - [ -0.0013740700000000, 0.0000304100000000, 0.0009709400000000 ] - [ 0.0000832200000000, 0.0000333300000000, 0.0026945900000000 ] - [ -0.0010846700000000, 0.0000088700000000, 0.0011775200000000 ] - [ -0.0003597100000000, 0.0000633200000000, -0.0019279200000000 ] - [ -0.0010609100000000, 0.0026205000000000, -0.0010420200000000 ] - [ -0.0004563000000000, 0.0004630900000000, -0.0021508000000000 ] - [ -0.0007990700000000, -0.0019721900000000, -0.0010994400000000 ] - [ 0.0020914500000000, -0.0021438800000000, -0.0000992100000000 ] - [ -0.0010440400000000, 0.0005030200000000, -0.0023378900000000 ] - [ 0.0002591800000000, -0.0002179600000000, -0.0009160600000000 ] - [ -0.0006574200000000, 0.0006381500000000, -0.0021463700000000 ] - [ 0.0005902000000000, 0.0002460700000000, 0.0024473600000000 ] - [ -0.0002016500000000, -0.0001130900000000, 0.0011458400000000 ] - [ 0.0002953100000000, 0.0009166400000000, 0.0032979900000000 ] - [ -0.0006444500000000, -0.0003697200000000, 0.0009052300000000 ] - [ 0.1673832000000000, -0.0487782000000000, 0.0094820200000000 ] - [ -0.0004798700000000, -0.0000028900000000, 0.0018466200000000 ] - [ 0.0030891000000000, -0.0002955400000000, 0.0033427100000000 ] - [ -0.0002978500000000, -0.0000128700000000, 0.0018482200000000 ] - [ -0.0004945300000000, -0.0005847500000000, 0.0025413400000000 ] - [ -0.0015097000000000, 0.0003894700000000, -0.0001421700000000 ] - [ -0.0007028400000000, -0.0008561100000000, 0.0026234800000000 ] - [ -0.0022253700000000, 0.0001705400000000, -0.0009491300000000 ] - [ -0.3647676800000000, -0.0107271500000000, 0.0086848200000000 ] - [ 0.0001399800000000, -0.0020668500000000, 0.0000940000000000 ] - [ -0.0041087600000000, -0.0021483400000000, -0.0000298500000000 ] - [ -0.0000416000000000, -0.0021279400000000, -0.0001227700000000 ] - [ -0.0039621500000000, 0.0025010900000000, 0.0035212900000000 ] - [ 0.0027883600000000, 0.0026789600000000, 0.0010174800000000 ] - [ -0.0009064100000000, 0.0021146200000000, 0.0016048200000000 ] - [ 0.0018323700000000, 0.0014507700000000, -0.0007205100000000 ] - [ 0.0051555300000000, -0.0009339100000000, -0.0000178400000000 ] - [ 0.0049572500000000, -0.0049422800000000, 0.0019095400000000 ] - [ 0.0051759200000000, -0.0030211500000000, -0.0003020900000000 ] - [ 0.0049418400000000, 0.0016490300000000, 0.0014114000000000 ] - [ -0.0015821500000000, 0.0028307800000000, -0.0017244500000000 ] - [ -0.0004151400000000, 0.0019453900000000, 0.0018362800000000 ] - [ -0.0004054500000000, 0.0024487300000000, -0.0024550300000000 ] - [ -0.0001973900000000, 0.0017514000000000, 0.0024086800000000 ] - [ 0.0131808700000000, 0.0059076400000000, -0.0122377600000000 ] - [ 0.0016022800000000, 0.0000011300000000, 0.0014023400000000 ] - [ -0.0004795400000000, -0.0012473700000000, -0.0006090600000000 ] - [ 0.0010082900000000, 0.0006191600000000, 0.0011986300000000 ] - [ 0.0008320300000000, -0.0010117800000000, 0.0042449200000000 ] - [ 0.0005653600000000, -0.0016521300000000, 0.0010639000000000 ] - [ -0.0005079700000000, -0.0023109400000000, 0.0063000500000000 ] - [ 0.0003517200000000, -0.0014873300000000, 0.0012574100000000 ] - [ 0.0013899800000000, 0.0015002500000000, 0.0008534500000000 ] - [ 0.0044833900000000, 0.0006641000000000, 0.0068717000000000 ] - [ 0.0005316800000000, 0.0009314700000000, 0.0005978000000000 ] - [ 0.0001183600000000, 0.0024575800000000, 0.0016062000000000 ] - [ -0.0023813200000000, -0.0006587300000000, -0.0012006000000000 ] - [ 0.0004926900000000, 0.0014700800000000, -0.0009545400000000 ] - [ 0.0022084500000000, 0.0168295500000000, -0.0064312200000000 ] - [ 0.0005312100000000, 0.0014458600000000, -0.0008875400000000 ] - [ -0.0007330200000000, -0.0011977200000000, -0.0020442700000000 ] - [ 0.0000518500000000, -0.0013504500000000, -0.0006146300000000 ] - [ -0.0020107200000000, -0.0035122300000000, -0.0031972300000000 ] - [ 0.0000483100000000, -0.0011663400000000, -0.0005287100000000 ] - [ -0.0011052600000000, 0.0043796600000000, -0.0005381400000000 ] - [ 0.0002194000000000, -0.0000479500000000, -0.0006410300000000 ] - [ 0.0069332500000000, -0.0250542300000000, 0.0090884800000000 ] - [ 0.0003522000000000, 0.0000147000000000, -0.0007162700000000 ] - [ -0.0002706400000000, -0.0000245400000000, -0.0014193300000000 ] - [ -0.0000366400000000, -0.0000599100000000, 0.0001681700000000 ] - [ -0.0007699100000000, -0.0007474700000000, -0.0018460700000000 ] - [ 0.0000507000000000, 0.0003187800000000, 0.0006404900000000 ] - [ -0.0000752200000000, -0.0007164200000000, -0.0016781800000000 ] - [ 0.0006626900000000, -0.0002677100000000, 0.0012012700000000 ] - [ -0.0016092200000000, -0.0001436300000000, -0.0026046100000000 ] - [ 0.0007283400000000, -0.0002952300000000, 0.0012163600000000 ] - [ -0.0007865900000000, -0.0011431000000000, -0.0002996500000000 ] - [ -0.0016174800000000, -0.0010796100000000, 0.0001906500000000 ] - [ -0.0009778200000000, -0.0010698600000000, -0.0004219500000000 ] - [ -0.0022489400000000, -0.0010669100000000, 0.0017352900000000 ] - [ 0.0011502100000000, -0.0009038600000000, -0.0004523600000000 ] - [ 0.0011979400000000, -0.0012049800000000, 0.0012552600000000 ] - [ 0.0013382500000000, -0.0006993900000000, -0.0011159900000000 ] - [ 0.0014492400000000, -0.0005642200000000, 0.0014039600000000 ] - [ -0.0002520700000000, 0.0006309900000000, -0.0006259300000000 ] - [ 0.0013799000000000, 0.0011361200000000, 0.0004389600000000 ] - [ -0.0026246400000000, 0.0128255900000000, 0.0012250900000000 ] - [ 0.0015423100000000, 0.0009876700000000, 0.0004551300000000 ] - [ 0.0000507600000000, 0.0013027600000000, 0.0001735700000000 ] - [ 0.0071516400000000, 0.0000380900000000, -0.0048780000000000 ] - [ -0.0004003600000000, 0.0008373200000000, -0.0004848800000000 ] - [ -0.0009518800000000, 0.0021464900000000, -0.0007056000000000 ]- atom: 65 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ -0.0019114000000000, -0.0022379300000000, 0.0014147800000000 ] - [ 0.0005314400000000, -0.0013535500000000, 0.0007142400000000 ] - [ -0.0019344400000000, -0.0021947800000000, 0.0010295800000000 ] - [ 0.0002771300000000, -0.0024389800000000, 0.0011514900000000 ] - [ 0.0001968400000000, -0.0016168600000000, -0.0023582100000000 ] - [ 0.0005674000000000, -0.0020199900000000, 0.0009559700000000 ] - [ 0.0001383500000000, -0.0021426200000000, -0.0014955400000000 ] - [ 0.0005012500000000, -0.0020674900000000, 0.0008030200000000 ] - [ -0.0286263200000000, -0.0052327400000000, -0.0010083200000000 ] - [ 0.0006355700000000, 0.0020350200000000, -0.0001460100000000 ] - [ -0.0045188100000000, 0.0017353300000000, -0.0016211400000000 ] - [ 0.0006362200000000, 0.0020162900000000, -0.0001653800000000 ] - [ 0.0005207100000000, 0.0029820000000000, 0.0000101100000000 ] - [ 0.0004254100000000, 0.0010460200000000, 0.0008989000000000 ] - [ 0.0016648800000000, 0.0014181000000000, 0.0002498500000000 ] - [ 0.0032744900000000, 0.0031518200000000, 0.0013923100000000 ] - [ -0.0039682500000000, -0.0037169800000000, 0.0066741600000000 ] - [ -0.0015890000000000, -0.0008933900000000, 0.0022851100000000 ] - [ -0.0028493900000000, -0.0009805600000000, 0.0038317700000000 ] - [ -0.0014196800000000, -0.0010233200000000, 0.0018566100000000 ] - [ 0.0017445500000000, -0.0005903700000000, -0.0033381600000000 ] - [ 0.0018970100000000, -0.0006585000000000, -0.0014630900000000 ] - [ 0.0020068900000000, -0.0031396600000000, -0.0043767500000000 ] - [ 0.0017865200000000, -0.0005238500000000, -0.0012370600000000 ] - [ -0.0794439500000000, -0.0216624900000000, 0.0743901500000000 ] - [ 0.0026618800000000, 0.0009089300000000, -0.0023954000000000 ] - [ 0.0004133400000000, 0.0009789800000000, -0.0006061900000000 ] - [ 0.0027300500000000, 0.0009388600000000, -0.0025368000000000 ] - [ -0.0004802100000000, 0.0009024600000000, 0.0014168100000000 ] - [ -0.0013123600000000, -0.0003151800000000, 0.0034158600000000 ] - [ -0.0002661300000000, 0.0002047700000000, 0.0009568300000000 ] - [ -0.0013832000000000, 0.0025460000000000, 0.0034944400000000 ] - [ 0.0003086300000000, 0.0000041400000000, -0.0005703900000000 ] - [ 0.0003223400000000, 0.0016374500000000, 0.0002117100000000 ] - [ 0.0008006400000000, -0.0001722300000000, -0.0006889000000000 ] - [ -0.0002885600000000, -0.0003106400000000, -0.0020402800000000 ] - [ 0.0022399000000000, 0.0021525800000000, -0.0017164100000000 ] - [ 0.0007138700000000, -0.0001102600000000, -0.0016041100000000 ] - [ 0.0020284200000000, -0.0027624600000000, -0.0036429300000000 ] - [ 0.0012287000000000, 0.0009035200000000, -0.0014618600000000 ] - [ -0.0593989700000000, -0.0173968800000000, -0.0616863600000000 ] - [ 0.0000322400000000, 0.0002453900000000, 0.0017167100000000 ] - [ -0.0014190200000000, 0.0002317000000000, -0.0000074200000000 ] - [ -0.0002587300000000, 0.0002689900000000, 0.0015077800000000 ] - [ 0.0017071600000000, 0.0002141900000000, -0.0007579400000000 ] - [ 0.0023733500000000, -0.0023090100000000, -0.0016420100000000 ] - [ 0.0017968000000000, -0.0001862400000000, -0.0005411800000000 ] - [ 0.0021514500000000, 0.0022353700000000, -0.0015765000000000 ] - [ -0.0033466400000000, 0.0026891600000000, -0.0037107900000000 ] - [ -0.0001966900000000, 0.0000184600000000, -0.0014527200000000 ] - [ -0.0015052200000000, 0.0007414900000000, -0.0028849400000000 ] - [ -0.0005844700000000, -0.0001171200000000, -0.0016458900000000 ] - [ 0.0006605400000000, 0.0002789100000000, 0.0013435000000000 ] - [ 0.0014484100000000, 0.0006366900000000, 0.0026459500000000 ] - [ 0.0009514800000000, -0.0003997800000000, 0.0004891300000000 ] - [ 0.0018869100000000, 0.0008929100000000, 0.0028855900000000 ] - [ -0.1763868000000000, 0.0529100200000000, -0.0065752600000000 ] - [ 0.0017229800000000, -0.0005198300000000, 0.0019450500000000 ] - [ -0.0018631300000000, -0.0002222900000000, 0.0004402900000000 ] - [ 0.0015417500000000, -0.0005083000000000, 0.0019419800000000 ] - [ -0.0008475000000000, 0.0003102000000000, 0.0001491500000000 ] - [ 0.0001737300000000, -0.0006658000000000, 0.0028363600000000 ] - [ -0.0006387300000000, 0.0005721700000000, 0.0000707700000000 ] - [ 0.0008805000000000, -0.0004511600000000, 0.0036390300000000 ] - [ 0.3711400100000000, -0.0015484000000000, -0.0058916600000000 ] - [ -0.0030593900000000, -0.0023929300000000, -0.0000945800000000 ] - [ 0.0012020200000000, -0.0022995200000000, 0.0000298100000000 ] - [ -0.0028788200000000, -0.0023323200000000, 0.0001234100000000 ] - [ 0.0068977300000000, 0.0019493700000000, -0.0035139800000000 ] - [ 0.0001293800000000, 0.0017809600000000, -0.0010343200000000 ] - [ 0.0038381200000000, 0.0023509000000000, -0.0016067200000000 ] - [ 0.0010881100000000, 0.0030142700000000, 0.0007082800000000 ] - [ -0.0022626700000000, -0.0035399800000000, 0.0000101000000000 ] - [ -0.0019961700000000, 0.0004412500000000, -0.0018745700000000 ] - [ -0.0022408800000000, -0.0014317100000000, 0.0002996800000000 ] - [ -0.0020104300000000, -0.0060346400000000, -0.0014046400000000 ] - [ -0.0013433400000000, 0.0016195900000000, 0.0017208700000000 ] - [ -0.0025083000000000, 0.0025159200000000, -0.0018382200000000 ] - [ -0.0025254000000000, 0.0020110800000000, 0.0024521700000000 ] - [ -0.0027249300000000, 0.0027035100000000, -0.0024036800000000 ] - [ -0.0125618900000000, -0.0055920900000000, 0.0136874500000000 ] - [ -0.0008606400000000, 0.0003185400000000, -0.0000376500000000 ] - [ 0.0012105200000000, 0.0015629200000000, 0.0019668400000000 ] - [ -0.0002752100000000, -0.0002955700000000, 0.0001608200000000 ] - [ -0.0004185300000000, -0.0019224800000000, -0.0017986100000000 ] - [ -0.0001496800000000, -0.0013028100000000, 0.0013896600000000 ] - [ 0.0009333800000000, -0.0006341400000000, -0.0038798700000000 ] - [ 0.0000616200000000, -0.0014647900000000, 0.0011981700000000 ] - [ -0.0009817600000000, 0.0014555400000000, 0.0016035000000000 ] - [ -0.0040692900000000, 0.0022929900000000, -0.0043579600000000 ] - [ -0.0001179100000000, 0.0020215900000000, 0.0018618500000000 ] - [ 0.0002856200000000, 0.0004977200000000, 0.0008548700000000 ] - [ 0.0019380500000000, 0.0036145500000000, -0.0012499000000000 ] - [ -0.0009039000000000, 0.0014830800000000, -0.0015063100000000 ] - [ -0.0026447900000000, -0.0139016900000000, 0.0039412700000000 ] - [ -0.0009412900000000, 0.0015092300000000, -0.0015726000000000 ] - [ 0.0003280500000000, -0.0017593000000000, -0.0004150000000000 ] - [ -0.0004613900000000, -0.0016048800000000, -0.0018420900000000 ] - [ 0.0016108300000000, 0.0005701800000000, 0.0007587200000000 ] - [ -0.0004582600000000, -0.0017855600000000, -0.0019280600000000 ] - [ 0.0004028600000000, -0.0040928000000000, -0.0008162300000000 ] - [ -0.0009466000000000, 0.0003678600000000, -0.0007184300000000 ] - [ -0.0077781400000000, 0.0254671800000000, -0.0104521000000000 ] - [ -0.0010794000000000, 0.0003085300000000, -0.0006437900000000 ] - [ -0.0004633100000000, -0.0002998800000000, 0.0000653200000000 ] - [ -0.0006949800000000, -0.0002643200000000, -0.0015249900000000 ] - [ 0.0000415100000000, 0.0004288000000000, 0.0004923500000000 ] - [ -0.0007783400000000, -0.0006356900000000, -0.0019917000000000 ] - [ 0.0008067900000000, 0.0004008700000000, 0.0030435700000000 ] - [ 0.0000658300000000, -0.0000546900000000, 0.0001531800000000 ] - [ 0.0023353300000000, -0.0001665700000000, 0.0039591800000000 ] - [ 0.0000010200000000, -0.0000262900000000, 0.0001377900000000 ] - [ -0.0012509500000000, -0.0009528600000000, -0.0005488400000000 ] - [ -0.0004136200000000, -0.0010193700000000, -0.0010496800000000 ] - [ -0.0010598900000000, -0.0010263100000000, -0.0004258600000000 ] - [ 0.0002114000000000, -0.0010235400000000, -0.0025827700000000 ] - [ 0.0008889100000000, -0.0011951300000000, 0.0012999500000000 ] - [ 0.0008437800000000, -0.0008947000000000, -0.0004069200000000 ] - [ 0.0007043700000000, -0.0013884000000000, 0.0019528300000000 ] - [ 0.0005913200000000, -0.0015295500000000, -0.0005535300000000 ] - [ 0.0022691500000000, 0.0015001000000000, 0.0014414000000000 ] - [ 0.0006585200000000, 0.0009590500000000, 0.0004121600000000 ] - [ 0.0046606700000000, -0.0107700000000000, -0.0003848500000000 ] - [ 0.0004975900000000, 0.0011101900000000, 0.0003963400000000 ] - [ -0.0020882800000000, 0.0007980500000000, -0.0010265800000000 ] - [ -0.0091100700000000, 0.0020563500000000, 0.0039623600000000 ] - [ -0.0016352700000000, 0.0012551600000000, -0.0003668800000000 ] - [ -0.0010909600000000, -0.0000490800000000, -0.0001513900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001601900000000, -0.0030832700000000, -0.0005193200000000 ] - [ -0.0001443600000000, -0.0031334600000000, 0.0018494600000000 ] - [ 0.0001060200000000, -0.0009002800000000, 0.0005837800000000 ] - [ 0.0000977600000000, -0.0013352900000000, 0.0000567800000000 ] - [ 0.0002774000000000, -0.0010943400000000, -0.0004710200000000 ] - [ -0.0004207000000000, -0.0012913500000000, -0.0008814800000000 ] - [ 0.0000907500000000, -0.0025723900000000, -0.0003315500000000 ] - [ 0.0000938600000000, -0.0024082700000000, -0.0004032200000000 ] - [ 0.0033717700000000, 0.2199329800000000, -0.0068598600000000 ] - [ -0.0000087800000000, 0.0020855100000000, -0.0003671500000000 ] - [ 0.0000213800000000, -0.0065408100000000, -0.0002252800000000 ] - [ -0.0000224700000000, 0.0018287600000000, -0.0003789900000000 ] - [ -0.0001253200000000, 0.0019593400000000, 0.0005205400000000 ] - [ 0.0003448800000000, 0.0014395800000000, 0.0005377700000000 ] - [ 0.0006990400000000, 0.0017302500000000, 0.0003052500000000 ] - [ -0.0020166500000000, 0.0019502100000000, 0.0001306100000000 ] - [ -0.0021841700000000, -0.0027615700000000, 0.0029686100000000 ] - [ -0.0019948300000000, -0.0013873700000000, 0.0025566100000000 ] - [ -0.0011558300000000, 0.0012957300000000, 0.0011854400000000 ] - [ -0.0020459300000000, -0.0007501000000000, 0.0024634700000000 ] - [ 0.0013293300000000, -0.0005170300000000, -0.0021744900000000 ] - [ 0.0018662900000000, -0.0007578400000000, -0.0026187600000000 ] - [ 0.0020642000000000, -0.0016544500000000, -0.0026805400000000 ] - [ 0.0017419500000000, -0.0010673100000000, -0.0022096400000000 ] - [ 0.0266246500000000, 0.0452641300000000, -0.0426429600000000 ] - [ 0.0016977000000000, 0.0009514500000000, -0.0020903800000000 ] - [ 0.0018748100000000, -0.0041451000000000, -0.0021634400000000 ] - [ 0.0017816100000000, 0.0008292700000000, -0.0021792100000000 ] - [ -0.0023169100000000, 0.0011045500000000, 0.0027027000000000 ] - [ 0.0001154000000000, 0.0025165900000000, 0.0044519700000000 ] - [ -0.0014531100000000, 0.0006029400000000, 0.0019471000000000 ] - [ -0.0024245200000000, -0.0004316300000000, 0.0013202400000000 ] - [ 0.0005839100000000, -0.0004650000000000, -0.0016235900000000 ] - [ 0.0005421400000000, -0.0017486800000000, -0.0018030000000000 ] - [ 0.0004966100000000, -0.0000410000000000, -0.0016381100000000 ] - [ 0.0002260400000000, 0.0021285100000000, -0.0003040700000000 ] - [ -0.0013428600000000, 0.0016093600000000, -0.0008162200000000 ] - [ 0.0006662800000000, 0.0002050700000000, -0.0015995900000000 ] - [ -0.0000645100000000, -0.0010655900000000, -0.0025829400000000 ] - [ -0.0015861300000000, -0.0008808900000000, -0.0020776000000000 ] - [ 0.0194630000000000, 0.0474178400000000, 0.0484684000000000 ] - [ -0.0006014200000000, 0.0002023700000000, 0.0014492000000000 ] - [ -0.0001481700000000, -0.0064250100000000, 0.0010502700000000 ] - [ -0.0007097000000000, 0.0000587400000000, 0.0012999100000000 ] - [ 0.0002033400000000, 0.0002295000000000, -0.0014476500000000 ] - [ 0.0042394800000000, 0.0011897600000000, -0.0027418900000000 ] - [ 0.0010297200000000, -0.0002224400000000, -0.0008031500000000 ] - [ -0.0003170600000000, -0.0012766400000000, -0.0007461100000000 ] - [ -0.0002692700000000, -0.0007242200000000, -0.0016545800000000 ] - [ -0.0004365300000000, -0.0000653200000000, -0.0018924200000000 ] - [ -0.0011216100000000, 0.0017083600000000, -0.0026958100000000 ] - [ -0.0004696900000000, 0.0006156600000000, -0.0020708800000000 ] - [ 0.0012255200000000, 0.0001446600000000, 0.0011207300000000 ] - [ 0.0003028000000000, 0.0004349900000000, 0.0014615800000000 ] - [ 0.0005409600000000, 0.0002890900000000, 0.0022045800000000 ] - [ 0.0004547300000000, -0.0003973600000000, 0.0016676900000000 ] - [ -0.0526612000000000, 0.0505077200000000, -0.0064895400000000 ] - [ 0.0004526800000000, -0.0002043600000000, 0.0020361500000000 ] - [ 0.0014970800000000, -0.0067462200000000, 0.0026260100000000 ] - [ 0.0005815200000000, -0.0003036200000000, 0.0018407800000000 ] - [ -0.0004995800000000, 0.0001450500000000, 0.0014987300000000 ] - [ -0.0018585300000000, -0.0000842500000000, 0.0000244500000000 ] - [ -0.0007347100000000, -0.0005990100000000, 0.0014301300000000 ] - [ -0.0003167500000000, -0.0000626200000000, 0.0015818600000000 ] - [ -0.0055394900000000, -0.4055596600000000, 0.0037636200000000 ] - [ -0.0012981500000000, -0.0025063100000000, -0.0001841600000000 ] - [ -0.0013853800000000, 0.0110236900000000, 0.0006330300000000 ] - [ -0.0013591600000000, -0.0020224400000000, -0.0000267300000000 ] - [ 0.0017368200000000, 0.0034711800000000, -0.0001583000000000 ] - [ 0.0019131900000000, 0.0036817700000000, 0.0001361900000000 ] - [ 0.0013429200000000, 0.0014296500000000, 0.0007188700000000 ] - [ 0.0006818200000000, 0.0016527700000000, -0.0011555600000000 ] - [ 0.0022518800000000, -0.0017248100000000, -0.0004605400000000 ] - [ -0.0023627700000000, -0.0002908600000000, -0.0013573900000000 ] - [ 0.0001564200000000, -0.0017311400000000, -0.0001044300000000 ] - [ 0.0041630100000000, -0.0002893000000000, 0.0005686300000000 ] - [ -0.0020671700000000, 0.0008578000000000, -0.0003461300000000 ] - [ -0.0011740200000000, 0.0009697500000000, 0.0011414600000000 ] - [ -0.0016788300000000, 0.0030400600000000, 0.0002925300000000 ] - [ -0.0009880700000000, 0.0029527100000000, -0.0001100800000000 ] - [ -0.0031086600000000, -0.0058445500000000, 0.0051929900000000 ] - [ 0.0006741900000000, -0.0006250500000000, 0.0006513400000000 ] - [ 0.0009602600000000, 0.0015137200000000, 0.0003631900000000 ] - [ 0.0003583800000000, 0.0006747800000000, 0.0007705000000000 ] - [ -0.0006153400000000, -0.0039280200000000, 0.0020241100000000 ] - [ 0.0005733600000000, -0.0019035400000000, 0.0008983400000000 ] - [ 0.0003889000000000, -0.0003398400000000, -0.0004061700000000 ] - [ 0.0002101000000000, -0.0011398300000000, 0.0012219400000000 ] - [ -0.0000720400000000, 0.0011249400000000, 0.0010661200000000 ] - [ 0.0057089400000000, -0.0038590500000000, 0.0043697500000000 ] - [ 0.0002186500000000, 0.0017609100000000, 0.0013395000000000 ] - [ -0.0002377500000000, 0.0030556600000000, 0.0010604300000000 ] - [ -0.0058381100000000, 0.0100931800000000, 0.0114873200000000 ] - [ -0.0000765300000000, 0.0015291000000000, -0.0012113200000000 ] - [ 0.0043720700000000, 0.0099200600000000, -0.0105517200000000 ] - [ -0.0002073400000000, 0.0014344000000000, -0.0013303000000000 ] - [ 0.0002470200000000, -0.0011583100000000, -0.0014429100000000 ] - [ -0.0002185100000000, -0.0014412400000000, -0.0011644700000000 ] - [ 0.0003947700000000, -0.0011606500000000, -0.0007670700000000 ] - [ -0.0000280300000000, -0.0014074800000000, -0.0010716700000000 ] - [ 0.0133208100000000, 0.0113631800000000, 0.0076107900000000 ] - [ -0.0005822400000000, 0.0002655900000000, -0.0005059400000000 ] - [ -0.0100938300000000, 0.0118237000000000, -0.0062229700000000 ] - [ -0.0001204900000000, 0.0001497000000000, -0.0008039700000000 ] - [ -0.0002894100000000, 0.0002007400000000, -0.0005852900000000 ] - [ -0.0007302500000000, -0.0000173000000000, -0.0008864600000000 ] - [ -0.0005506900000000, -0.0003966700000000, -0.0004148800000000 ] - [ -0.0006095600000000, 0.0003028500000000, -0.0001937700000000 ] - [ 0.0010336200000000, -0.0020302800000000, 0.0007491000000000 ] - [ 0.0002770000000000, -0.0004950700000000, 0.0005455300000000 ] - [ -0.0002223000000000, 0.0007856200000000, -0.0002150900000000 ] - [ 0.0002761100000000, 0.0000806700000000, 0.0008081200000000 ] - [ -0.0009868400000000, -0.0012539900000000, -0.0001119500000000 ] - [ 0.0007384100000000, -0.0034267800000000, -0.0005070500000000 ] - [ -0.0010062300000000, -0.0008808100000000, -0.0003442100000000 ] - [ -0.0017978200000000, 0.0001103100000000, 0.0007850600000000 ] - [ 0.0006654900000000, -0.0009231700000000, 0.0006126600000000 ] - [ 0.0014471900000000, -0.0004825200000000, 0.0008310200000000 ] - [ 0.0009314300000000, -0.0007922300000000, 0.0000529400000000 ] - [ 0.0008790100000000, -0.0013643900000000, 0.0005174000000000 ] - [ -0.0026989100000000, 0.0147188500000000, -0.0189795400000000 ] - [ 0.0010670900000000, 0.0010870500000000, 0.0004305000000000 ] - [ 0.0029352500000000, 0.0123612400000000, 0.0119846600000000 ] - [ 0.0009658300000000, 0.0010834900000000, 0.0004356500000000 ] - [ -0.0010891300000000, 0.0005763200000000, -0.0008213100000000 ] - [ 0.0034081500000000, -0.0033022000000000, -0.0005799200000000 ] - [ -0.0011098700000000, 0.0014393000000000, -0.0006939700000000 ] - [ -0.0012483000000000, 0.0025288700000000, -0.0005044300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000875600000000, -0.0008094300000000, 0.0012557800000000 ] - [ 0.0000683200000000, -0.0007595900000000, -0.0011208200000000 ] - [ -0.0001810500000000, -0.0029907900000000, 0.0001495600000000 ] - [ -0.0001741800000000, -0.0025573700000000, 0.0006725900000000 ] - [ -0.0002074400000000, -0.0028047200000000, -0.0002556900000000 ] - [ 0.0004949100000000, -0.0026043800000000, 0.0001552500000000 ] - [ -0.0000198900000000, -0.0013180400000000, -0.0003960900000000 ] - [ -0.0000238200000000, -0.0014825900000000, -0.0003258000000000 ] - [ -0.0039625400000000, -0.2311931200000000, 0.0065709700000000 ] - [ 0.0000859700000000, 0.0018122200000000, -0.0003654800000000 ] - [ 0.0000584000000000, 0.0103395100000000, -0.0005002900000000 ] - [ 0.0000995000000000, 0.0020664200000000, -0.0003533200000000 ] - [ 0.0000563000000000, 0.0019335800000000, 0.0002079200000000 ] - [ -0.0004174300000000, 0.0024584200000000, 0.0001892500000000 ] - [ -0.0007763300000000, 0.0021717600000000, 0.0004251600000000 ] - [ 0.0019513300000000, 0.0019573500000000, 0.0005988500000000 ] - [ -0.0015131700000000, 0.0009632400000000, 0.0015100300000000 ] - [ -0.0017059100000000, -0.0004198200000000, 0.0019184800000000 ] - [ -0.0025421900000000, -0.0030982900000000, 0.0032915400000000 ] - [ -0.0016495900000000, -0.0010567000000000, 0.0020104500000000 ] - [ 0.0023766300000000, -0.0012944200000000, -0.0023084300000000 ] - [ 0.0018360900000000, -0.0010533400000000, -0.0018607600000000 ] - [ 0.0016396200000000, -0.0001448400000000, -0.0017959000000000 ] - [ 0.0019603100000000, -0.0007399200000000, -0.0022682600000000 ] - [ -0.0226303000000000, -0.0440439200000000, 0.0378355700000000 ] - [ 0.0020027400000000, 0.0008585000000000, -0.0023867300000000 ] - [ 0.0018238100000000, 0.0059086700000000, -0.0022959300000000 ] - [ 0.0019196500000000, 0.0009808700000000, -0.0022981000000000 ] - [ -0.0013831700000000, 0.0007043400000000, 0.0017737100000000 ] - [ -0.0038260900000000, -0.0007167400000000, 0.0000075300000000 ] - [ -0.0022455300000000, 0.0012095100000000, 0.0025304500000000 ] - [ -0.0012830500000000, 0.0022419400000000, 0.0031555100000000 ] - [ 0.0007597900000000, 0.0001899600000000, -0.0010621300000000 ] - [ 0.0008024400000000, 0.0014809100000000, -0.0008919200000000 ] - [ 0.0008466900000000, -0.0002353300000000, -0.0010512400000000 ] - [ 0.0011173300000000, -0.0024018100000000, -0.0023875400000000 ] - [ 0.0000969200000000, -0.0021449500000000, -0.0029774700000000 ] - [ -0.0019182400000000, -0.0007280700000000, -0.0021933700000000 ] - [ -0.0011719000000000, 0.0005500900000000, -0.0012097300000000 ] - [ 0.0003406200000000, 0.0003634600000000, -0.0017135200000000 ] - [ -0.0204148500000000, -0.0476479800000000, -0.0450766200000000 ] - [ -0.0007411700000000, 0.0000757900000000, 0.0012385900000000 ] - [ -0.0011849300000000, 0.0066546900000000, 0.0016265000000000 ] - [ -0.0006319200000000, 0.0002196800000000, 0.0013892900000000 ] - [ 0.0011396200000000, 0.0000471200000000, -0.0012413700000000 ] - [ -0.0029270000000000, -0.0009137900000000, 0.0000691300000000 ] - [ 0.0003147100000000, 0.0005023000000000, -0.0018864900000000 ] - [ 0.0016537500000000, 0.0015551600000000, -0.0019405200000000 ] - [ -0.0009758600000000, 0.0012543800000000, -0.0021369800000000 ] - [ -0.0008090700000000, 0.0005892500000000, -0.0019005800000000 ] - [ -0.0001225200000000, -0.0011837100000000, -0.0010960200000000 ] - [ -0.0007776100000000, -0.0000924300000000, -0.0017187200000000 ] - [ 0.0000168900000000, 0.0003760700000000, 0.0026728900000000 ] - [ 0.0009366900000000, 0.0000837300000000, 0.0023287800000000 ] - [ 0.0007020200000000, 0.0002336400000000, 0.0015876300000000 ] - [ 0.0007933800000000, 0.0009305600000000, 0.0021294000000000 ] - [ 0.0528205100000000, -0.0513539900000000, 0.0102958300000000 ] - [ 0.0007929000000000, -0.0003165200000000, 0.0017551700000000 ] - [ -0.0002419800000000, 0.0061615500000000, 0.0011823000000000 ] - [ 0.0006621900000000, -0.0002180300000000, 0.0019523500000000 ] - [ -0.0008419000000000, -0.0004242000000000, 0.0011911300000000 ] - [ 0.0005173600000000, -0.0001962900000000, 0.0026696800000000 ] - [ -0.0006075000000000, 0.0003269400000000, 0.0012582000000000 ] - [ -0.0010242300000000, -0.0002122900000000, 0.0011066400000000 ] - [ 0.0037568200000000, 0.4176286000000000, -0.0045673400000000 ] - [ -0.0016242300000000, -0.0019506700000000, 0.0001854100000000 ] - [ -0.0015394900000000, -0.0153870400000000, -0.0006413400000000 ] - [ -0.0015630100000000, -0.0024363300000000, 0.0000271400000000 ] - [ 0.0011856400000000, 0.0009867300000000, 0.0001540000000000 ] - [ 0.0010148100000000, 0.0007770600000000, -0.0001286800000000 ] - [ 0.0015798200000000, 0.0030262900000000, -0.0007158600000000 ] - [ 0.0022460600000000, 0.0028014100000000, 0.0011595700000000 ] - [ 0.0006646100000000, -0.0027328600000000, 0.0004619500000000 ] - [ 0.0053222100000000, -0.0041853200000000, 0.0013693400000000 ] - [ 0.0027637300000000, -0.0027391300000000, 0.0001033300000000 ] - [ -0.0012208300000000, -0.0041837300000000, -0.0005677700000000 ] - [ -0.0008552000000000, 0.0036108900000000, 0.0003500600000000 ] - [ -0.0017467500000000, 0.0034966300000000, -0.0011421600000000 ] - [ -0.0012406500000000, 0.0014170500000000, -0.0002920000000000 ] - [ -0.0019394800000000, 0.0015013600000000, 0.0001114900000000 ] - [ 0.0038829000000000, 0.0061937800000000, -0.0038749700000000 ] - [ 0.0000579500000000, 0.0009526500000000, 0.0007083000000000 ] - [ -0.0002310700000000, -0.0011906400000000, 0.0009944100000000 ] - [ 0.0003741100000000, -0.0003527700000000, 0.0005870100000000 ] - [ 0.0010228300000000, 0.0009928400000000, 0.0004275800000000 ] - [ -0.0001642700000000, -0.0010467800000000, 0.0015628100000000 ] - [ 0.0000216500000000, -0.0026063200000000, 0.0028539700000000 ] - [ 0.0002023800000000, -0.0018149200000000, 0.0012381500000000 ] - [ 0.0004869500000000, 0.0018314200000000, 0.0013929600000000 ] - [ -0.0053452700000000, 0.0068494100000000, -0.0019328700000000 ] - [ 0.0001940100000000, 0.0011931700000000, 0.0011191600000000 ] - [ 0.0006514200000000, -0.0001016700000000, 0.0014008400000000 ] - [ 0.0054401400000000, -0.0071824700000000, -0.0139994600000000 ] - [ -0.0003344200000000, 0.0014261200000000, -0.0012472300000000 ] - [ -0.0047449500000000, -0.0069258600000000, 0.0079926300000000 ] - [ -0.0002033800000000, 0.0015198900000000, -0.0011284400000000 ] - [ -0.0006628800000000, -0.0017954200000000, -0.0010145800000000 ] - [ -0.0001924600000000, -0.0015104800000000, -0.0012931700000000 ] - [ -0.0008120400000000, -0.0017975600000000, -0.0016874400000000 ] - [ -0.0003851600000000, -0.0015470300000000, -0.0013865000000000 ] - [ -0.0140953500000000, -0.0110903200000000, -0.0089992900000000 ] - [ -0.0001453700000000, 0.0000570600000000, -0.0008522000000000 ] - [ 0.0092479200000000, -0.0114788100000000, 0.0047913500000000 ] - [ -0.0006091700000000, 0.0001720500000000, -0.0005536700000000 ] - [ -0.0004402100000000, -0.0005220800000000, -0.0007716900000000 ] - [ 0.0000001500000000, -0.0003009200000000, -0.0004657700000000 ] - [ -0.0001787900000000, 0.0000747400000000, -0.0009427000000000 ] - [ -0.0001115700000000, -0.0006269800000000, -0.0011584400000000 ] - [ -0.0003005400000000, 0.0017296500000000, 0.0006020500000000 ] - [ 0.0004547300000000, 0.0001754100000000, 0.0008118800000000 ] - [ 0.0009538600000000, -0.0011017500000000, 0.0015617300000000 ] - [ 0.0004567100000000, -0.0004032200000000, 0.0005493500000000 ] - [ -0.0010513300000000, -0.0008399800000000, -0.0007399100000000 ] - [ -0.0027792200000000, 0.0013531200000000, -0.0003273500000000 ] - [ -0.0010317900000000, -0.0012158500000000, -0.0005072300000000 ] - [ -0.0002444200000000, -0.0022014300000000, -0.0016200200000000 ] - [ 0.0013732200000000, -0.0011709400000000, 0.0002344700000000 ] - [ 0.0005950300000000, -0.0016101800000000, 0.0000201700000000 ] - [ 0.0011159700000000, -0.0013067200000000, 0.0007968300000000 ] - [ 0.0011594100000000, -0.0007328700000000, 0.0003329700000000 ] - [ 0.0047339700000000, -0.0127133600000000, 0.0199269700000000 ] - [ 0.0009725400000000, 0.0010106500000000, 0.0004208300000000 ] - [ -0.0008996700000000, -0.0102090900000000, -0.0110006800000000 ] - [ 0.0010736500000000, 0.0010130200000000, 0.0004157300000000 ] - [ -0.0009447300000000, 0.0015233100000000, -0.0000281900000000 ] - [ -0.0054920900000000, 0.0054283000000000, -0.0002699000000000 ] - [ -0.0009293900000000, 0.0006563200000000, -0.0001561300000000 ] - [ -0.0007886000000000, -0.0004316200000000, -0.0003477500000000 ]- atom: 65 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ -0.0019705200000000, -0.0018790800000000, 0.0003147300000000 ] - [ -0.0000194000000000, -0.0019418800000000, -0.0011572100000000 ] - [ -0.0022435100000000, -0.0026385300000000, -0.0003869800000000 ] - [ 0.0001887400000000, -0.0014641900000000, -0.0013406600000000 ] - [ 0.0004918700000000, -0.0020569300000000, -0.0026117500000000 ] - [ -0.0008477700000000, -0.0014060400000000, -0.0006387300000000 ] - [ 0.0006034600000000, -0.0018878400000000, -0.0017364600000000 ] - [ -0.0004309100000000, -0.0021051600000000, -0.0001728900000000 ] - [ -0.0149239200000000, -0.0052751500000000, 0.0263622200000000 ] - [ 0.0004627200000000, 0.0021358200000000, -0.0003881700000000 ] - [ -0.0025328100000000, 0.0007737400000000, 0.0037156400000000 ] - [ 0.0004782300000000, 0.0020244200000000, -0.0004386200000000 ] - [ 0.0005976900000000, 0.0023094600000000, 0.0002729900000000 ] - [ -0.0000511600000000, 0.0016574600000000, 0.0025548800000000 ] - [ 0.0012595700000000, 0.0012751100000000, 0.0006712900000000 ] - [ 0.0004751000000000, 0.0024750500000000, 0.0041524400000000 ] - [ -0.0037894900000000, -0.0025971700000000, 0.0046851000000000 ] - [ -0.0008636800000000, -0.0004802500000000, 0.0008272600000000 ] - [ -0.0032895300000000, -0.0012044200000000, 0.0027248700000000 ] - [ -0.0000413800000000, -0.0004169300000000, 0.0004250100000000 ] - [ 0.0031399900000000, -0.0011917300000000, -0.0039163500000000 ] - [ 0.0013268000000000, -0.0005508300000000, -0.0019211000000000 ] - [ 0.0039465400000000, -0.0022725800000000, -0.0049373800000000 ] - [ 0.0012009300000000, -0.0007491300000000, -0.0017545900000000 ] - [ -0.1038535900000000, -0.0414997100000000, 0.1501485300000000 ] - [ 0.0022518500000000, 0.0010740100000000, -0.0025157200000000 ] - [ -0.0000335600000000, 0.0005133600000000, 0.0015669200000000 ] - [ 0.0023382800000000, 0.0010638400000000, -0.0026272300000000 ] - [ -0.0010347700000000, 0.0007862900000000, 0.0015789700000000 ] - [ -0.0037872800000000, 0.0030048400000000, 0.0053066600000000 ] - [ -0.0010031900000000, 0.0003398100000000, 0.0013839700000000 ] - [ -0.0048058800000000, 0.0002744500000000, 0.0046322600000000 ] - [ -0.0004388700000000, -0.0003756300000000, -0.0020012200000000 ] - [ 0.0008281600000000, -0.0016031400000000, -0.0036215800000000 ] - [ 0.0000162400000000, -0.0006280600000000, -0.0022128700000000 ] - [ 0.0004662600000000, -0.0002210800000000, -0.0028356500000000 ] - [ 0.0005701000000000, 0.0011098200000000, -0.0010203600000000 ] - [ -0.0000077200000000, -0.0000148700000000, -0.0008348100000000 ] - [ 0.0004833900000000, -0.0011097200000000, -0.0018291400000000 ] - [ 0.0002210500000000, 0.0001755300000000, -0.0006502500000000 ] - [ 0.0248401700000000, 0.0299711600000000, 0.0987909500000000 ] - [ -0.0003727700000000, 0.0001222200000000, 0.0013583100000000 ] - [ -0.0004957400000000, 0.0000744100000000, 0.0035439400000000 ] - [ -0.0005130500000000, 0.0001509400000000, 0.0012313100000000 ] - [ 0.0011672800000000, 0.0001314600000000, -0.0010235800000000 ] - [ 0.0027107200000000, -0.0034452900000000, 0.0016282500000000 ] - [ 0.0011422500000000, -0.0001755300000000, -0.0009125000000000 ] - [ 0.0041727100000000, 0.0023900000000000, 0.0016928600000000 ] - [ -0.0040223700000000, 0.0037564100000000, -0.0051683500000000 ] - [ -0.0006022100000000, 0.0002832600000000, -0.0023105900000000 ] - [ -0.0015947300000000, 0.0006961700000000, -0.0035852700000000 ] - [ -0.0001381900000000, 0.0004531700000000, -0.0027527400000000 ] - [ 0.0017084000000000, 0.0001925000000000, 0.0007362700000000 ] - [ 0.0002594300000000, 0.0002917100000000, 0.0014685800000000 ] - [ 0.0025286500000000, -0.0004334700000000, -0.0005714800000000 ] - [ 0.0001274400000000, -0.0006484400000000, 0.0013681200000000 ] - [ -0.0851602100000000, 0.0201030200000000, 0.0227130700000000 ] - [ 0.0009949200000000, -0.0004432100000000, 0.0021753900000000 ] - [ -0.0000118100000000, -0.0006104900000000, 0.0018742900000000 ] - [ 0.0010516300000000, -0.0006000700000000, 0.0021821500000000 ] - [ -0.0003710300000000, -0.0000018100000000, -0.0000006700000000 ] - [ -0.0012577800000000, -0.0000966900000000, 0.0010394100000000 ] - [ -0.0001018800000000, 0.0011464900000000, -0.0004930300000000 ] - [ -0.0006291500000000, -0.0001062400000000, 0.0018143400000000 ] - [ 0.1974023400000000, -0.0000139100000000, -0.3325632900000000 ] - [ -0.0022376700000000, -0.0024732300000000, 0.0002593800000000 ] - [ -0.0000734900000000, -0.0017242400000000, -0.0022765700000000 ] - [ -0.0023256300000000, -0.0023073600000000, 0.0004083300000000 ] - [ 0.0073382700000000, 0.0019426900000000, -0.0011951200000000 ] - [ 0.0016205600000000, 0.0020972900000000, 0.0028429800000000 ] - [ 0.0040786900000000, 0.0029041400000000, 0.0007837900000000 ] - [ 0.0006670100000000, 0.0016730000000000, 0.0028760300000000 ] - [ -0.0007861600000000, -0.0028442200000000, 0.0001726500000000 ] - [ 0.0007894600000000, -0.0012744000000000, -0.0072099900000000 ] - [ -0.0005328000000000, -0.0014077300000000, 0.0003282400000000 ] - [ 0.0011982500000000, -0.0031237500000000, -0.0069679700000000 ] - [ -0.0028489900000000, 0.0021986100000000, 0.0024597200000000 ] - [ -0.0004681600000000, 0.0014218700000000, -0.0000023900000000 ] - [ -0.0041033400000000, 0.0018673200000000, 0.0036668600000000 ] - [ -0.0001072300000000, 0.0025754400000000, -0.0006758400000000 ] - [ -0.0083434100000000, -0.0019071100000000, 0.0052751100000000 ] - [ 0.0000056400000000, 0.0001308800000000, -0.0001217100000000 ] - [ 0.0005579900000000, 0.0007263600000000, 0.0005929900000000 ] - [ 0.0001691000000000, -0.0000066800000000, 0.0001742700000000 ] - [ 0.0016786400000000, -0.0011672900000000, 0.0010793100000000 ] - [ -0.0009569400000000, -0.0012358400000000, 0.0020246600000000 ] - [ 0.0014479700000000, -0.0012417800000000, -0.0015488200000000 ] - [ -0.0004911500000000, -0.0016299300000000, 0.0016620300000000 ] - [ -0.0004407300000000, 0.0014608000000000, 0.0015770000000000 ] - [ 0.0081272800000000, -0.0025225600000000, 0.0050418100000000 ] - [ 0.0000126700000000, 0.0018287000000000, 0.0017400100000000 ] - [ 0.0008266700000000, 0.0020031500000000, 0.0005835900000000 ] - [ 0.0009681300000000, 0.0061077300000000, -0.0026615300000000 ] - [ -0.0005450800000000, 0.0014014700000000, -0.0011678700000000 ] - [ -0.0060403000000000, -0.0250853400000000, 0.0084041900000000 ] - [ -0.0005194200000000, 0.0014082100000000, -0.0011728000000000 ] - [ -0.0009615200000000, -0.0014522000000000, -0.0005795500000000 ] - [ 0.0001979400000000, -0.0016633300000000, -0.0013319600000000 ] - [ -0.0004133400000000, -0.0005130500000000, 0.0008878200000000 ] - [ 0.0004189700000000, -0.0015560800000000, -0.0012652300000000 ] - [ -0.0001973200000000, -0.0007335300000000, -0.0024903800000000 ] - [ -0.0005968200000000, 0.0002873900000000, -0.0010268100000000 ] - [ -0.0004219400000000, 0.0114499500000000, -0.0058643500000000 ] - [ -0.0007788300000000, 0.0002108300000000, -0.0009065500000000 ] - [ -0.0008990800000000, -0.0003370900000000, 0.0005364800000000 ] - [ -0.0003169300000000, -0.0001891300000000, -0.0004334200000000 ] - [ -0.0002792800000000, 0.0004349800000000, 0.0007937200000000 ] - [ -0.0005136600000000, 0.0004847300000000, 0.0001530900000000 ] - [ 0.0003219200000000, 0.0010255300000000, 0.0050410600000000 ] - [ 0.0004438500000000, -0.0002640600000000, 0.0010640700000000 ] - [ 0.0026276600000000, -0.0004420600000000, 0.0061067800000000 ] - [ 0.0003461700000000, -0.0000795400000000, 0.0011297900000000 ] - [ -0.0008954300000000, -0.0009566200000000, 0.0001413800000000 ] - [ -0.0013857700000000, -0.0016641400000000, 0.0020332400000000 ] - [ -0.0007788800000000, -0.0010080500000000, 0.0002996700000000 ] - [ -0.0020976100000000, -0.0004691300000000, 0.0021009400000000 ] - [ 0.0004646800000000, -0.0010816200000000, 0.0014923500000000 ] - [ 0.0013268600000000, -0.0008850600000000, 0.0002580700000000 ] - [ 0.0006756200000000, -0.0019313700000000, 0.0026896200000000 ] - [ 0.0013023800000000, -0.0012657500000000, 0.0003430500000000 ] - [ 0.0013640000000000, -0.0028723700000000, -0.0000868500000000 ] - [ 0.0008253000000000, 0.0010070600000000, 0.0005274100000000 ] - [ 0.0013842200000000, 0.0167839000000000, 0.0073958100000000 ] - [ 0.0007691600000000, 0.0011690200000000, 0.0005139000000000 ] - [ -0.0014353900000000, 0.0008830000000000, -0.0009065800000000 ] - [ -0.0147778100000000, 0.0044782000000000, 0.0019365500000000 ] - [ -0.0012241300000000, 0.0011643300000000, -0.0005171600000000 ] - [ -0.0013738200000000, -0.0004216800000000, -0.0009981000000000 ]- atom: 65 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ 0.0019048100000000, -0.0019963100000000, 0.0004198700000000 ] - [ -0.0000576900000000, -0.0019449800000000, 0.0018792700000000 ] - [ 0.0021703200000000, -0.0012673300000000, 0.0011115300000000 ] - [ -0.0002666200000000, -0.0024333400000000, 0.0020716800000000 ] - [ -0.0004192100000000, -0.0018372400000000, 0.0018723700000000 ] - [ 0.0009238100000000, -0.0024939000000000, -0.0000858900000000 ] - [ -0.0005285700000000, -0.0020095400000000, 0.0010033000000000 ] - [ 0.0005015800000000, -0.0017880400000000, -0.0005581300000000 ] - [ 0.0151023800000000, 0.0102485700000000, -0.0272571500000000 ] - [ -0.0003849700000000, 0.0017611400000000, -0.0003434400000000 ] - [ 0.0026209700000000, 0.0031089000000000, -0.0044415500000000 ] - [ -0.0004008300000000, 0.0018711800000000, -0.0002937100000000 ] - [ -0.0006644800000000, 0.0015944800000000, 0.0004592800000000 ] - [ -0.0000187200000000, 0.0022409400000000, -0.0018342100000000 ] - [ -0.0013214700000000, 0.0026083700000000, 0.0000749300000000 ] - [ -0.0005539900000000, 0.0014118800000000, -0.0034324900000000 ] - [ 0.0000922100000000, 0.0008097400000000, -0.0002211200000000 ] - [ -0.0028352900000000, -0.0013262600000000, 0.0036469500000000 ] - [ -0.0004022200000000, -0.0006019700000000, 0.0017428300000000 ] - [ -0.0036557800000000, -0.0013927000000000, 0.0040473500000000 ] - [ 0.0005606700000000, -0.0006101500000000, -0.0005654800000000 ] - [ 0.0023760700000000, -0.0012598700000000, -0.0025578600000000 ] - [ -0.0002411300000000, 0.0004474000000000, 0.0004415000000000 ] - [ 0.0025019400000000, -0.0010594700000000, -0.0027243000000000 ] - [ 0.1146354100000000, 0.0476539900000000, -0.1647146300000000 ] - [ 0.0014482400000000, 0.0007346700000000, -0.0019589400000000 ] - [ 0.0037445400000000, 0.0012988400000000, -0.0060550800000000 ] - [ 0.0013621900000000, 0.0007456900000000, -0.0018488900000000 ] - [ -0.0026586300000000, 0.0010260200000000, 0.0028978000000000 ] - [ 0.0000989400000000, -0.0012117100000000, -0.0008381600000000 ] - [ -0.0026964000000000, 0.0014666700000000, 0.0030945400000000 ] - [ 0.0011115300000000, 0.0015422900000000, -0.0001544100000000 ] - [ 0.0017794600000000, 0.0000977300000000, -0.0006944800000000 ] - [ 0.0005135200000000, 0.0013394300000000, 0.0009360100000000 ] - [ 0.0013309600000000, 0.0003483200000000, -0.0004765700000000 ] - [ 0.0008675700000000, -0.0000607600000000, 0.0001330300000000 ] - [ -0.0018058600000000, -0.0016230900000000, -0.0027644000000000 ] - [ -0.0012416600000000, -0.0005080300000000, -0.0029630800000000 ] - [ -0.0017325400000000, 0.0005935100000000, -0.0019488800000000 ] - [ -0.0014606000000000, -0.0006987700000000, -0.0031420600000000 ] - [ -0.0242788400000000, -0.0285842000000000, -0.0940840800000000 ] - [ -0.0009655400000000, 0.0001540400000000, 0.0013318100000000 ] - [ -0.0008412700000000, 0.0002032600000000, -0.0008430100000000 ] - [ -0.0008281500000000, 0.0001271200000000, 0.0014570300000000 ] - [ 0.0001807700000000, 0.0001440100000000, -0.0016560300000000 ] - [ -0.0013913300000000, 0.0037376500000000, -0.0043315900000000 ] - [ 0.0002015000000000, 0.0004473900000000, -0.0017708800000000 ] - [ -0.0028262400000000, -0.0021111600000000, -0.0043814300000000 ] - [ 0.0027712900000000, -0.0031956900000000, 0.0013548400000000 ] - [ -0.0006451500000000, 0.0002418000000000, -0.0014814300000000 ] - [ 0.0003625000000000, -0.0001817900000000, -0.0002101500000000 ] - [ -0.0011129700000000, 0.0000673400000000, -0.0010392900000000 ] - [ -0.0004691800000000, 0.0003361100000000, 0.0030642500000000 ] - [ 0.0009830400000000, 0.0002271000000000, 0.0023232000000000 ] - [ -0.0012840900000000, 0.0009482500000000, 0.0043577700000000 ] - [ 0.0011197000000000, 0.0011816900000000, 0.0024289400000000 ] - [ 0.0848820200000000, -0.0197646100000000, -0.0198094500000000 ] - [ 0.0002532000000000, -0.0000790500000000, 0.0016158900000000 ] - [ 0.0012538300000000, 0.0000776900000000, 0.0019242200000000 ] - [ 0.0001951200000000, 0.0000770400000000, 0.0016103600000000 ] - [ -0.0009749400000000, -0.0002739700000000, 0.0026824300000000 ] - [ -0.0000844100000000, -0.0001822300000000, 0.0016505600000000 ] - [ -0.0012410300000000, -0.0014182900000000, 0.0031755400000000 ] - [ -0.0007158100000000, -0.0001722900000000, 0.0008717400000000 ] - [ -0.2081612100000000, -0.0120648200000000, 0.3418080200000000 ] - [ -0.0006862400000000, -0.0019868900000000, -0.0002624600000000 ] - [ -0.0028615000000000, -0.0027230100000000, 0.0022731800000000 ] - [ -0.0005985400000000, -0.0021521000000000, -0.0004104400000000 ] - [ -0.0044133100000000, 0.0025014300000000, 0.0012027300000000 ] - [ 0.0013058700000000, 0.0023533800000000, -0.0028426600000000 ] - [ -0.0011735500000000, 0.0015647000000000, -0.0007795300000000 ] - [ 0.0022692200000000, 0.0027914300000000, -0.0028605000000000 ] - [ 0.0036905600000000, -0.0016249100000000, -0.0001843600000000 ] - [ 0.0021385100000000, -0.0031945200000000, 0.0072556100000000 ] - [ 0.0034582200000000, -0.0030365500000000, -0.0003360800000000 ] - [ 0.0017292500000000, -0.0013158200000000, 0.0069789600000000 ] - [ -0.0000688000000000, 0.0022588100000000, -0.0024490000000000 ] - [ -0.0024532900000000, 0.0030452800000000, 0.0000039100000000 ] - [ 0.0011714400000000, 0.0025955900000000, -0.0036476300000000 ] - [ -0.0028204700000000, 0.0018787600000000, 0.0006805200000000 ] - [ 0.0089857000000000, 0.0022010700000000, -0.0038949900000000 ] - [ 0.0007270100000000, 0.0001921800000000, 0.0014824500000000 ] - [ 0.0001746200000000, -0.0004057500000000, 0.0007586800000000 ] - [ 0.0005625800000000, 0.0003274000000000, 0.0011834800000000 ] - [ -0.0012735800000000, -0.0017834200000000, 0.0013845500000000 ] - [ 0.0013669000000000, -0.0017144500000000, 0.0004384100000000 ] - [ -0.0010258400000000, -0.0017068900000000, 0.0039956000000000 ] - [ 0.0009043300000000, -0.0013250200000000, 0.0007982800000000 ] - [ 0.0008474200000000, 0.0014910600000000, 0.0008763300000000 ] - [ -0.0077375500000000, 0.0055055000000000, -0.0025995500000000 ] - [ 0.0003996000000000, 0.0011258000000000, 0.0007175100000000 ] - [ -0.0004140600000000, 0.0009475600000000, 0.0018751700000000 ] - [ -0.0013881600000000, -0.0032104000000000, 0.0002178200000000 ] - [ 0.0001333200000000, 0.0015514100000000, -0.0012921300000000 ] - [ 0.0057045000000000, 0.0281359600000000, -0.0109692100000000 ] - [ 0.0001083400000000, 0.0015462000000000, -0.0012870000000000 ] - [ 0.0005501200000000, -0.0015093600000000, -0.0018795500000000 ] - [ -0.0006091500000000, -0.0012909000000000, -0.0011245500000000 ] - [ 0.0000120100000000, -0.0024219800000000, -0.0033222700000000 ] - [ -0.0008346000000000, -0.0013980900000000, -0.0011920100000000 ] - [ -0.0004977400000000, 0.0010826800000000, 0.0011446100000000 ] - [ -0.0001307500000000, 0.0000334400000000, -0.0003303700000000 ] - [ -0.0003030100000000, -0.0111717500000000, 0.0045249600000000 ] - [ 0.0000481700000000, 0.0001114300000000, -0.0004497400000000 ] - [ 0.0001619000000000, 0.0000072100000000, -0.0018908700000000 ] - [ -0.0004101000000000, -0.0001317700000000, -0.0009213000000000 ] - [ -0.0004478700000000, -0.0007518200000000, -0.0021455700000000 ] - [ -0.0002069600000000, -0.0008103100000000, -0.0015068400000000 ] - [ 0.0004053600000000, -0.0013321200000000, -0.0037046900000000 ] - [ 0.0002896700000000, -0.0000565200000000, 0.0002931700000000 ] - [ -0.0019068100000000, 0.0001403800000000, -0.0047733000000000 ] - [ 0.0003881000000000, -0.0002441900000000, 0.0002260900000000 ] - [ -0.0011448600000000, -0.0011389900000000, -0.0009911600000000 ] - [ -0.0006514200000000, -0.0004314900000000, -0.0028611000000000 ] - [ -0.0012598700000000, -0.0010880000000000, -0.0011470600000000 ] - [ 0.0000565000000000, -0.0016232300000000, -0.0029439000000000 ] - [ 0.0015760200000000, -0.0010179400000000, -0.0006422500000000 ] - [ 0.0007164600000000, -0.0012111200000000, 0.0005928700000000 ] - [ 0.0013774600000000, -0.0001635400000000, -0.0018437700000000 ] - [ 0.0007377700000000, -0.0008292000000000, 0.0005069400000000 ] - [ 0.0006932000000000, 0.0049522600000000, 0.0009051000000000 ] - [ 0.0012129400000000, 0.0010886500000000, 0.0003233000000000 ] - [ 0.0007183100000000, -0.0146241000000000, -0.0065308200000000 ] - [ 0.0012683100000000, 0.0009293000000000, 0.0003370700000000 ] - [ -0.0005996100000000, 0.0012151800000000, 0.0000483900000000 ] - [ 0.0128236600000000, -0.0023627500000000, -0.0028242700000000 ] - [ -0.0008120600000000, 0.0009321600000000, -0.0003387700000000 ] - [ -0.0006668900000000, 0.0025139800000000, 0.0001474300000000 ]- atom: 81 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ 0.0000524400000000, -0.0021056000000000, 0.0006373300000000 ] - [ -0.0002035800000000, -0.0016536700000000, -0.0003325000000000 ] - [ 0.0000764300000000, -0.0017965900000000, 0.0007263200000000 ] - [ -0.0002543800000000, -0.0019662900000000, 0.0000929300000000 ] - [ 0.0006757900000000, -0.0013260100000000, -0.0008618500000000 ] - [ -0.0001475200000000, -0.0020024000000000, -0.0008492600000000 ] - [ 0.0005660000000000, -0.0025377600000000, -0.0003492300000000 ] - [ -0.0001330300000000, -0.0019689700000000, -0.0006333400000000 ] - [ -0.0013287500000000, 0.0039496800000000, 0.0003577900000000 ] - [ -0.0003229800000000, 0.0018045500000000, -0.0005050900000000 ] - [ 0.0000040200000000, 0.0010263800000000, -0.0003278800000000 ] - [ -0.0002550800000000, 0.0019731100000000, -0.0004486600000000 ] - [ -0.0003449000000000, 0.0005570500000000, 0.0002910400000000 ] - [ -0.0002316300000000, 0.0020856700000000, 0.0003066700000000 ] - [ 0.0063911300000000, 0.0035550300000000, 0.0066204600000000 ] - [ -0.0003918400000000, 0.0018552700000000, 0.0002782500000000 ] - [ -0.0019572500000000, -0.0014398700000000, 0.0028265400000000 ] - [ -0.0018702300000000, -0.0007592900000000, 0.0020911000000000 ] - [ -0.0015765800000000, -0.0006732100000000, 0.0021892900000000 ] - [ -0.0019828800000000, -0.0008409700000000, 0.0022146600000000 ] - [ 0.0020431700000000, -0.0007438600000000, -0.0018877500000000 ] - [ 0.0017585700000000, -0.0009865400000000, -0.0023157300000000 ] - [ 0.0012880500000000, -0.0039011300000000, -0.0043590400000000 ] - [ 0.0017727200000000, -0.0009572700000000, -0.0022544000000000 ] - [ -0.0011565100000000, 0.0005720800000000, -0.0003335500000000 ] - [ 0.0013093400000000, 0.0009149700000000, -0.0025043700000000 ] - [ 0.0018776400000000, 0.0007741900000000, -0.0020808400000000 ] - [ 0.0016364600000000, 0.0009231100000000, -0.0023219600000000 ] - [ -0.0034283400000000, 0.0008981200000000, 0.0033495100000000 ] - [ -0.0022990200000000, 0.0010357800000000, 0.0023384000000000 ] - [ -0.0026450500000000, 0.0034264000000000, 0.0039253100000000 ] - [ -0.0020035800000000, 0.0007827300000000, 0.0021643900000000 ] - [ 0.0006850700000000, -0.0000266100000000, -0.0010388700000000 ] - [ 0.0007222500000000, -0.0001949200000000, -0.0014728500000000 ] - [ 0.0007691300000000, 0.0000294100000000, -0.0011094100000000 ] - [ 0.0014602900000000, -0.0005091500000000, -0.0005753400000000 ] - [ 0.0056498100000000, 0.0050790800000000, 0.0008200800000000 ] - [ -0.0010150000000000, -0.0003499500000000, -0.0019051900000000 ] - [ 0.0021179600000000, 0.0015847800000000, -0.0014360100000000 ] - [ -0.0009636200000000, -0.0003924400000000, -0.0019362100000000 ] - [ -0.0028058600000000, -0.0004325900000000, -0.0003909500000000 ] - [ -0.0015343200000000, 0.0002369500000000, 0.0013503800000000 ] - [ -0.0006244700000000, 0.0003259800000000, 0.0014374600000000 ] - [ -0.0009920900000000, 0.0000973800000000, 0.0012767500000000 ] - [ -0.0000967900000000, -0.0005061700000000, -0.0026790000000000 ] - [ 0.0003852900000000, 0.0003235600000000, -0.0013607600000000 ] - [ 0.0002740400000000, 0.0032292300000000, -0.0034619400000000 ] - [ 0.0004492000000000, 0.0000254300000000, -0.0013862200000000 ] - [ -0.0005770100000000, 0.0000349400000000, -0.0015097200000000 ] - [ -0.0008225500000000, 0.0004665000000000, -0.0021018500000000 ] - [ -0.0003959300000000, 0.0003029800000000, -0.0019863700000000 ] - [ -0.0006181200000000, 0.0003680700000000, -0.0020460200000000 ] - [ 0.0010119300000000, 0.0006047600000000, 0.0023068700000000 ] - [ 0.0004406200000000, 0.0001474100000000, 0.0017189300000000 ] - [ 0.0011860600000000, 0.0007270800000000, 0.0022930700000000 ] - [ 0.0005064700000000, 0.0000679900000000, 0.0016713700000000 ] - [ 0.0013571900000000, -0.0012531400000000, -0.0007674900000000 ] - [ 0.0000377000000000, -0.0001116100000000, 0.0018116900000000 ] - [ 0.0015279900000000, -0.0007171400000000, 0.0017898300000000 ] - [ 0.0002658700000000, -0.0001411800000000, 0.0018248300000000 ] - [ -0.0006705300000000, -0.0000902700000000, 0.0013700600000000 ] - [ -0.0006030000000000, -0.0000651000000000, 0.0010599300000000 ] - [ -0.0006041700000000, -0.0002005100000000, 0.0010749400000000 ] - [ -0.0004224100000000, 0.0002479400000000, 0.0011820400000000 ] - [ 0.0114820400000000, -0.0057318200000000, -0.0021430000000000 ] - [ -0.0002330300000000, -0.0019251000000000, 0.0003496200000000 ] - [ -0.0023121600000000, -0.0016305700000000, -0.0003093600000000 ] - [ -0.0008194200000000, -0.0022356700000000, 0.0001738900000000 ] - [ 0.0015599500000000, 0.0023056700000000, -0.0005685900000000 ] - [ 0.0017882800000000, 0.0018548300000000, 0.0002591400000000 ] - [ 0.0010553900000000, 0.0020425900000000, -0.0001577500000000 ] - [ 0.0018733600000000, 0.0019798200000000, 0.0000769300000000 ] - [ 0.0089168600000000, 0.0074044300000000, 0.0045570900000000 ] - [ 0.0021797500000000, -0.0024747100000000, -0.0000373300000000 ] - [ 0.0007027100000000, -0.0158762900000000, -0.0003005900000000 ] - [ 0.0020464300000000, -0.0020103200000000, 0.0000928400000000 ] - [ -0.0018933700000000, 0.0015591600000000, -0.0003375300000000 ] - [ -0.0011630000000000, 0.0023175500000000, 0.0002809400000000 ] - [ -0.0034216000000000, 0.0028154600000000, 0.0014188500000000 ] - [ -0.0010973000000000, 0.0023207900000000, 0.0002054100000000 ] - [ -0.0327732500000000, -0.0154168200000000, -0.0152369000000000 ] - [ 0.0006358500000000, 0.0002313000000000, 0.0007152400000000 ] - [ -0.0001859600000000, 0.0001423300000000, 0.0001463300000000 ] - [ 0.0005465400000000, 0.0002139000000000, 0.0007404700000000 ] - [ 0.0000609900000000, -0.0017064500000000, 0.0009287000000000 ] - [ 0.0003157300000000, -0.0014927600000000, 0.0013588000000000 ] - [ 0.0000996000000000, -0.0012561500000000, 0.0002872800000000 ] - [ 0.0003263200000000, -0.0015168200000000, 0.0013944700000000 ] - [ 0.0058053100000000, 0.0013119100000000, -0.0038398500000000 ] - [ 0.0009705300000000, 0.0013064700000000, 0.0017124500000000 ] - [ 0.0003790100000000, 0.0009279600000000, 0.0007113500000000 ] - [ 0.0003612900000000, 0.0015026800000000, 0.0013474700000000 ] - [ -0.0001110300000000, 0.0011939500000000, -0.0018313400000000 ] - [ 0.0002370400000000, 0.0016163800000000, -0.0008141100000000 ] - [ 0.0001203100000000, 0.0024200500000000, -0.0017762300000000 ] - [ 0.0002739900000000, 0.0013146600000000, -0.0007661600000000 ] - [ -0.0006756500000000, -0.0016395900000000, -0.0016342900000000 ] - [ -0.0001252600000000, -0.0014082200000000, -0.0011931500000000 ] - [ 0.0021840700000000, 0.0079222800000000, 0.0099383200000000 ] - [ -0.0001590200000000, -0.0014603800000000, -0.0011643900000000 ] - [ -0.0027575200000000, 0.0000875200000000, 0.0000593200000000 ] - [ -0.0001303300000000, 0.0001173300000000, -0.0005791600000000 ] - [ -0.0027453200000000, 0.0044444900000000, -0.0019962500000000 ] - [ -0.0001304900000000, 0.0000518100000000, -0.0005725300000000 ] - [ -0.0005099400000000, -0.0000911800000000, -0.0013884800000000 ] - [ -0.0002542800000000, -0.0001229800000000, -0.0004223400000000 ] - [ 0.0002307800000000, -0.0007891100000000, -0.0017831100000000 ] - [ -0.0002926000000000, -0.0000832200000000, -0.0003133100000000 ] - [ 0.0003883100000000, -0.0002015200000000, 0.0003707200000000 ] - [ 0.0005197900000000, -0.0001529700000000, 0.0010156600000000 ] - [ 0.0003111100000000, -0.0000431700000000, 0.0002544300000000 ] - [ 0.0004417600000000, -0.0002309400000000, 0.0010157500000000 ] - [ -0.0010467100000000, -0.0011914200000000, -0.0007320700000000 ] - [ -0.0011372800000000, -0.0008714500000000, 0.0005487400000000 ] - [ -0.0009612800000000, -0.0010819600000000, -0.0006874900000000 ] - [ -0.0007036500000000, -0.0008977700000000, -0.0003001800000000 ] - [ 0.0010628600000000, -0.0010286700000000, 0.0003695500000000 ] - [ 0.0008417700000000, -0.0010035400000000, 0.0007667800000000 ] - [ 0.0010952800000000, -0.0009966800000000, 0.0003639400000000 ] - [ 0.0005674900000000, -0.0014738900000000, 0.0008659300000000 ] - [ 0.0012909800000000, 0.0000970800000000, 0.0006771700000000 ] - [ 0.0017444000000000, 0.0012432800000000, 0.0002496800000000 ] - [ 0.0015888000000000, 0.0027567000000000, 0.0013701600000000 ] - [ 0.0014946600000000, 0.0007666100000000, 0.0000966000000000 ] - [ -0.0002627800000000, 0.0019916000000000, 0.0030396500000000 ] - [ -0.0004791000000000, 0.0009031900000000, -0.0005348100000000 ] - [ -0.0012288700000000, 0.0003753500000000, 0.0002640800000000 ] - [ -0.0009087700000000, 0.0011196100000000, -0.0004720100000000 ]- atom: 81 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ -0.0001293500000000, -0.0017909700000000, 0.0000944200000000 ] - [ 0.0001274000000000, -0.0022415400000000, 0.0010591800000000 ] - [ -0.0001533900000000, -0.0020979100000000, 0.0000075100000000 ] - [ 0.0001792700000000, -0.0019257100000000, 0.0006419200000000 ] - [ -0.0006165700000000, -0.0025685200000000, 0.0001444200000000 ] - [ 0.0002174800000000, -0.0018938900000000, 0.0001203500000000 ] - [ -0.0005019700000000, -0.0013505600000000, -0.0003706400000000 ] - [ 0.0002033100000000, -0.0019312500000000, -0.0000966700000000 ] - [ 0.0013936800000000, -0.0000396800000000, -0.0010817500000000 ] - [ 0.0003991100000000, 0.0020961000000000, -0.0002264000000000 ] - [ 0.0000726500000000, 0.0028627300000000, -0.0004052600000000 ] - [ 0.0003316600000000, 0.0019209400000000, -0.0002832900000000 ] - [ 0.0002291100000000, 0.0032811300000000, 0.0004398600000000 ] - [ 0.0001604700000000, 0.0018110500000000, 0.0004235000000000 ] - [ -0.0067554800000000, 0.0005114200000000, -0.0061616700000000 ] - [ 0.0003193000000000, 0.0020415200000000, 0.0004520700000000 ] - [ -0.0017457100000000, -0.0003735200000000, 0.0016556500000000 ] - [ -0.0018271100000000, -0.0010467900000000, 0.0023829900000000 ] - [ -0.0021237300000000, -0.0011307700000000, 0.0022846300000000 ] - [ -0.0017194900000000, -0.0009688100000000, 0.0022679500000000 ] - [ 0.0016563600000000, -0.0010762700000000, -0.0025792000000000 ] - [ 0.0019407300000000, -0.0008216700000000, -0.0021596400000000 ] - [ 0.0023997400000000, 0.0021630900000000, -0.0000921000000000 ] - [ 0.0019261700000000, -0.0008518100000000, -0.0022204900000000 ] - [ 0.0048438800000000, 0.0012328900000000, -0.0041307500000000 ] - [ 0.0023903900000000, 0.0008949400000000, -0.0019695200000000 ] - [ 0.0018229400000000, 0.0010337800000000, -0.0023938200000000 ] - [ 0.0020622500000000, 0.0008839300000000, -0.0021553600000000 ] - [ -0.0003114200000000, 0.0009127600000000, 0.0011463900000000 ] - [ -0.0014048400000000, 0.0007753000000000, 0.0021402000000000 ] - [ -0.0010497800000000, -0.0016404500000000, 0.0005407000000000 ] - [ -0.0016966100000000, 0.0010252500000000, 0.0023116300000000 ] - [ 0.0006559300000000, -0.0002511800000000, -0.0016508300000000 ] - [ 0.0006263600000000, -0.0000774400000000, -0.0012094000000000 ] - [ 0.0005720900000000, -0.0003054400000000, -0.0015784900000000 ] - [ -0.0001063100000000, 0.0002259500000000, -0.0021085000000000 ] - [ -0.0069639300000000, -0.0057563700000000, -0.0046630100000000 ] - [ -0.0002303600000000, -0.0001712300000000, -0.0018858400000000 ] - [ -0.0033748400000000, -0.0021354800000000, -0.0023658300000000 ] - [ -0.0002815400000000, -0.0001299900000000, -0.0018555200000000 ] - [ 0.0014521000000000, 0.0007010700000000, 0.0030666700000000 ] - [ 0.0002010500000000, 0.0000399900000000, 0.0013430700000000 ] - [ -0.0007163000000000, -0.0000470900000000, 0.0012518600000000 ] - [ -0.0003523800000000, 0.0001791400000000, 0.0014128400000000 ] - [ 0.0014013500000000, 0.0008009800000000, -0.0000343800000000 ] - [ 0.0009547100000000, -0.0000457600000000, -0.0013268700000000 ] - [ 0.0010732400000000, -0.0029765700000000, 0.0007856000000000 ] - [ 0.0008927600000000, 0.0002495000000000, -0.0012994200000000 ] - [ -0.0006674400000000, 0.0004856100000000, -0.0022804000000000 ] - [ -0.0004258900000000, 0.0000575800000000, -0.0016895000000000 ] - [ -0.0008491400000000, 0.0002179900000000, -0.0018027900000000 ] - [ -0.0006193300000000, 0.0001529000000000, -0.0017449000000000 ] - [ 0.0002197100000000, -0.0000854400000000, 0.0014840900000000 ] - [ 0.0008054200000000, 0.0003755400000000, 0.0020719700000000 ] - [ 0.0000506000000000, -0.0002076100000000, 0.0015012500000000 ] - [ 0.0007398600000000, 0.0004533800000000, 0.0021197600000000 ] - [ -0.0000334900000000, 0.0007503100000000, 0.0044083900000000 ] - [ 0.0012103800000000, -0.0004113200000000, 0.0019825300000000 ] - [ -0.0002716300000000, 0.0001868000000000, 0.0020010200000000 ] - [ 0.0009792000000000, -0.0003811100000000, 0.0019672000000000 ] - [ -0.0006683500000000, -0.0001911700000000, 0.0013346000000000 ] - [ -0.0007407000000000, -0.0002105700000000, 0.0016278700000000 ] - [ -0.0007381400000000, -0.0000784600000000, 0.0016230200000000 ] - [ -0.0009195500000000, -0.0005246700000000, 0.0015063400000000 ] - [ -0.0142753900000000, 0.0012644400000000, 0.0020673200000000 ] - [ -0.0026952400000000, -0.0025400800000000, -0.0003566300000000 ] - [ -0.0006225200000000, -0.0028235900000000, 0.0003066500000000 ] - [ -0.0021023100000000, -0.0022199800000000, -0.0001738800000000 ] - [ 0.0013664400000000, 0.0021550900000000, 0.0005664500000000 ] - [ 0.0011268600000000, 0.0025824900000000, -0.0002691900000000 ] - [ 0.0018655100000000, 0.0024134500000000, 0.0001576100000000 ] - [ 0.0010455000000000, 0.0024777300000000, -0.0000832300000000 ] - [ -0.0057881600000000, -0.0119296700000000, -0.0046205800000000 ] - [ 0.0007472300000000, -0.0019871000000000, 0.0000344800000000 ] - [ 0.0022109000000000, 0.0115305000000000, 0.0002961700000000 ] - [ 0.0008786100000000, -0.0024475700000000, -0.0000948700000000 ] - [ -0.0010089400000000, 0.0028896700000000, 0.0003281500000000 ] - [ -0.0017599100000000, 0.0021395500000000, -0.0002787700000000 ] - [ 0.0005176000000000, 0.0016417900000000, -0.0014462400000000 ] - [ -0.0018246900000000, 0.0021396500000000, -0.0002047800000000 ] - [ 0.0339905300000000, 0.0158992200000000, 0.0171559400000000 ] - [ 0.0000945700000000, 0.0000906100000000, 0.0006417200000000 ] - [ 0.0009129600000000, 0.0001968800000000, 0.0012144400000000 ] - [ 0.0001838200000000, 0.0001088100000000, 0.0006163400000000 ] - [ 0.0003539600000000, -0.0012508600000000, 0.0015315500000000 ] - [ 0.0000945100000000, -0.0014603000000000, 0.0010988500000000 ] - [ 0.0003114000000000, -0.0016943000000000, 0.0021630600000000 ] - [ 0.0000840600000000, -0.0014379100000000, 0.0010626700000000 ] - [ -0.0055587300000000, 0.0016303400000000, 0.0063892600000000 ] - [ -0.0005526300000000, 0.0016459600000000, 0.0007503400000000 ] - [ 0.0000362500000000, 0.0020372200000000, 0.0017435500000000 ] - [ 0.0000494000000000, 0.0014515900000000, 0.0011120100000000 ] - [ -0.0003007600000000, 0.0017577100000000, -0.0006331600000000 ] - [ -0.0006436100000000, 0.0013399300000000, -0.0016412600000000 ] - [ -0.0005297400000000, 0.0005398100000000, -0.0006855500000000 ] - [ -0.0006878400000000, 0.0016402900000000, -0.0016947100000000 ] - [ 0.0002579200000000, -0.0013044400000000, -0.0008293800000000 ] - [ -0.0002857900000000, -0.0015457200000000, -0.0012646900000000 ] - [ -0.0027336200000000, -0.0111062400000000, -0.0125108300000000 ] - [ -0.0002523900000000, -0.0014934900000000, -0.0012940100000000 ] - [ 0.0019881300000000, 0.0002456700000000, -0.0013890700000000 ] - [ -0.0005997500000000, 0.0002045300000000, -0.0007789400000000 ] - [ 0.0020028000000000, -0.0040964400000000, 0.0006317700000000 ] - [ -0.0005999100000000, 0.0002717400000000, -0.0007857200000000 ] - [ -0.0002173600000000, -0.0002316900000000, 0.0000333100000000 ] - [ -0.0004762000000000, -0.0001988300000000, -0.0009339300000000 ] - [ -0.0009624600000000, 0.0004786000000000, 0.0004409000000000 ] - [ -0.0004390600000000, -0.0002382100000000, -0.0010413600000000 ] - [ 0.0003434600000000, -0.0001207700000000, 0.0009849400000000 ] - [ 0.0002100900000000, -0.0001682200000000, 0.0003419600000000 ] - [ 0.0004199300000000, -0.0002786100000000, 0.0010992700000000 ] - [ 0.0002874300000000, -0.0000909800000000, 0.0003413700000000 ] - [ -0.0009904100000000, -0.0009039800000000, -0.0001187300000000 ] - [ -0.0009171200000000, -0.0012184500000000, -0.0013895100000000 ] - [ -0.0010772200000000, -0.0010137100000000, -0.0001633200000000 ] - [ -0.0013404100000000, -0.0011994600000000, -0.0005491100000000 ] - [ 0.0009757700000000, -0.0010663300000000, 0.0004775400000000 ] - [ 0.0011965600000000, -0.0010925600000000, 0.0000849800000000 ] - [ 0.0009436100000000, -0.0010987500000000, 0.0004821800000000 ] - [ 0.0014720900000000, -0.0006223600000000, -0.0000147200000000 ] - [ 0.0007473600000000, 0.0019886300000000, 0.0001729600000000 ] - [ 0.0002951700000000, 0.0008515400000000, 0.0006007700000000 ] - [ 0.0004467100000000, -0.0006423100000000, -0.0005067300000000 ] - [ 0.0005417800000000, 0.0013334200000000, 0.0007565700000000 ] - [ -0.0017790900000000, 0.0000828100000000, -0.0039067600000000 ] - [ -0.0015569000000000, 0.0011933300000000, -0.0003188700000000 ] - [ -0.0008074700000000, 0.0017353600000000, -0.0011051500000000 ] - [ -0.0011292400000000, 0.0009779600000000, -0.0003806200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000662500000000, -0.0022999400000000, 0.0001970200000000 ] - [ -0.0001509300000000, -0.0020356100000000, 0.0003308600000000 ] - [ 0.0000776500000000, -0.0016563800000000, 0.0004487500000000 ] - [ -0.0001393500000000, -0.0021292300000000, 0.0001269700000000 ] - [ 0.0006292500000000, -0.0006813700000000, -0.0014712700000000 ] - [ -0.0000448600000000, -0.0017422900000000, -0.0003607400000000 ] - [ -0.0000330700000000, -0.0024064700000000, -0.0000986700000000 ] - [ -0.0000147800000000, -0.0021005300000000, -0.0004975700000000 ] - [ 0.0006148000000000, 0.0040009000000000, -0.0006970200000000 ] - [ -0.0002883800000000, 0.0022791100000000, -0.0003961900000000 ] - [ 0.0000173100000000, 0.0007891400000000, -0.0002851000000000 ] - [ 0.0000600500000000, 0.0016660700000000, -0.0003729900000000 ] - [ -0.0029753600000000, -0.0040016800000000, 0.0003421400000000 ] - [ -0.0000739300000000, 0.0019766900000000, 0.0003480900000000 ] - [ 0.0015740900000000, -0.0005951700000000, -0.0002069900000000 ] - [ -0.0001864500000000, 0.0019032800000000, 0.0002916100000000 ] - [ -0.0020099300000000, -0.0015768400000000, 0.0025303100000000 ] - [ -0.0018929700000000, -0.0009749600000000, 0.0022814200000000 ] - [ -0.0016343400000000, -0.0000553000000000, 0.0016946600000000 ] - [ -0.0018182200000000, -0.0008115900000000, 0.0018441500000000 ] - [ 0.0017159300000000, 0.0004580900000000, -0.0026446400000000 ] - [ 0.0017868000000000, -0.0008623000000000, -0.0022713400000000 ] - [ 0.0018037900000000, -0.0022689300000000, -0.0012121800000000 ] - [ 0.0018372500000000, -0.0009530200000000, -0.0022354100000000 ] - [ -0.0003078000000000, 0.0012434000000000, -0.0012070900000000 ] - [ 0.0019899200000000, 0.0012283900000000, -0.0020756400000000 ] - [ 0.0021273500000000, 0.0006127100000000, -0.0022393600000000 ] - [ 0.0016278400000000, 0.0005369400000000, -0.0022591800000000 ] - [ -0.0072283600000000, 0.0021303500000000, 0.0054675200000000 ] - [ -0.0018575600000000, 0.0010297700000000, 0.0022683300000000 ] - [ -0.0006008800000000, -0.0012750200000000, 0.0008114600000000 ] - [ -0.0020100300000000, 0.0007894500000000, 0.0022290500000000 ] - [ 0.0006337800000000, -0.0002831100000000, -0.0013951600000000 ] - [ 0.0010047000000000, -0.0004700600000000, -0.0013399300000000 ] - [ 0.0007491000000000, 0.0000223200000000, -0.0013042900000000 ] - [ -0.0009327600000000, 0.0004002400000000, -0.0025078200000000 ] - [ 0.0002364900000000, 0.0349721800000000, 0.0203784200000000 ] - [ -0.0006553600000000, -0.0002294500000000, -0.0018707500000000 ] - [ -0.0010825100000000, -0.0036888600000000, -0.0025750200000000 ] - [ -0.0007859400000000, -0.0003608200000000, -0.0019402700000000 ] - [ -0.0019609400000000, 0.0004983800000000, 0.0004974900000000 ] - [ -0.0003195300000000, 0.0004629100000000, 0.0013405900000000 ] - [ -0.0004499800000000, 0.0000113800000000, 0.0015597000000000 ] - [ -0.0009855600000000, -0.0001830500000000, 0.0012939700000000 ] - [ -0.0046999300000000, 0.0012713700000000, -0.0061187100000000 ] - [ 0.0007200600000000, 0.0003192700000000, -0.0013594800000000 ] - [ 0.0013799600000000, -0.0024584600000000, 0.0006856600000000 ] - [ 0.0005783000000000, 0.0000156700000000, -0.0013353100000000 ] - [ -0.0005600600000000, 0.0000328900000000, -0.0017061600000000 ] - [ -0.0005521600000000, 0.0001379700000000, -0.0018736300000000 ] - [ -0.0004423800000000, 0.0004182800000000, -0.0021321200000000 ] - [ -0.0013184700000000, 0.0006317100000000, -0.0023557700000000 ] - [ 0.0007690100000000, 0.0005986300000000, 0.0019548200000000 ] - [ 0.0005130400000000, 0.0002335400000000, 0.0017200600000000 ] - [ 0.0006993600000000, 0.0000942000000000, 0.0019019200000000 ] - [ 0.0005814700000000, 0.0001698100000000, 0.0018997800000000 ] - [ -0.0031739400000000, 0.0008352700000000, 0.0017575500000000 ] - [ 0.0005843500000000, -0.0001567400000000, 0.0019114800000000 ] - [ 0.0018789300000000, -0.0016349600000000, 0.0019645900000000 ] - [ 0.0004565100000000, -0.0002708500000000, 0.0018424300000000 ] - [ -0.0007656800000000, 0.0001850700000000, 0.0013753200000000 ] - [ -0.0009284000000000, -0.0000808600000000, 0.0011452200000000 ] - [ -0.0006535000000000, -0.0003650500000000, 0.0013182900000000 ] - [ -0.0005429500000000, -0.0001465000000000, 0.0013614700000000 ] - [ 0.0042790900000000, -0.0082450200000000, 0.0012195900000000 ] - [ -0.0016232700000000, -0.0030200000000000, -0.0001374000000000 ] - [ -0.0028641300000000, -0.0008794600000000, -0.0002191900000000 ] - [ -0.0010053000000000, -0.0017172600000000, 0.0000910600000000 ] - [ 0.0015949300000000, 0.0025895200000000, -0.0001187300000000 ] - [ 0.0015634600000000, 0.0023719100000000, 0.0000306000000000 ] - [ 0.0008686400000000, 0.0019894300000000, 0.0003275900000000 ] - [ 0.0019380000000000, 0.0026920100000000, 0.0010636800000000 ] - [ 0.0266909000000000, 0.0093512600000000, 0.0025644300000000 ] - [ 0.0016079300000000, -0.0022406300000000, 0.0000337700000000 ] - [ -0.0028208800000000, 0.0090269300000000, -0.0016256800000000 ] - [ 0.0016683700000000, -0.0021252700000000, -0.0000180800000000 ] - [ -0.0009050300000000, 0.0003578700000000, -0.0010364200000000 ] - [ -0.0013554500000000, 0.0018932700000000, 0.0001906800000000 ] - [ -0.0014572100000000, 0.0031694500000000, 0.0003213000000000 ] - [ -0.0013271900000000, 0.0024690000000000, -0.0000109900000000 ] - [ -0.0150909900000000, -0.0884911800000000, -0.0750269300000000 ] - [ 0.0004351700000000, 0.0000869300000000, 0.0007157000000000 ] - [ 0.0003399200000000, 0.0033194200000000, 0.0009826700000000 ] - [ 0.0004173900000000, 0.0002429000000000, 0.0007192400000000 ] - [ 0.0006638600000000, -0.0022714400000000, 0.0015917300000000 ] - [ 0.0002641400000000, -0.0016906400000000, 0.0013089000000000 ] - [ 0.0001160600000000, -0.0010474800000000, 0.0006438700000000 ] - [ 0.0002251600000000, -0.0013608100000000, 0.0012929100000000 ] - [ -0.0003086600000000, -0.0025919000000000, 0.0013120800000000 ] - [ 0.0004945300000000, 0.0012472400000000, 0.0014290800000000 ] - [ 0.0003650000000000, 0.0030155900000000, 0.0008349400000000 ] - [ 0.0002528300000000, 0.0016457500000000, 0.0012348100000000 ] - [ -0.0005364500000000, 0.0015055000000000, -0.0013366800000000 ] - [ 0.0008233300000000, 0.0019689800000000, -0.0004935900000000 ] - [ 0.0000252600000000, 0.0019733200000000, -0.0015060700000000 ] - [ -0.0004932300000000, 0.0014025100000000, -0.0014624700000000 ] - [ -0.0006599700000000, -0.0006245300000000, -0.0024905700000000 ] - [ -0.0001298200000000, -0.0014229600000000, -0.0012258100000000 ] - [ 0.0080388600000000, 0.0403222600000000, 0.0528500900000000 ] - [ -0.0001789000000000, -0.0014827300000000, -0.0012071900000000 ] - [ -0.0046339700000000, 0.0027550800000000, 0.0039519300000000 ] - [ -0.0002554400000000, 0.0001567600000000, -0.0006114300000000 ] - [ -0.0002783700000000, 0.0027554800000000, -0.0030661600000000 ] - [ -0.0003219800000000, 0.0001571500000000, -0.0006370600000000 ] - [ -0.0002943000000000, -0.0002068500000000, -0.0009696600000000 ] - [ -0.0003271400000000, -0.0001176000000000, -0.0005936100000000 ] - [ -0.0009947300000000, 0.0001021600000000, -0.0003203300000000 ] - [ -0.0002883200000000, -0.0001169700000000, -0.0006518700000000 ] - [ 0.0004058500000000, -0.0003813800000000, 0.0007838500000000 ] - [ 0.0003573100000000, -0.0005506800000000, 0.0008824300000000 ] - [ 0.0002478700000000, 0.0000230600000000, 0.0004999900000000 ] - [ 0.0004346000000000, 0.0000042800000000, 0.0007372400000000 ] - [ -0.0011514300000000, -0.0012684800000000, -0.0005229500000000 ] - [ -0.0007782100000000, -0.0020282700000000, -0.0004776400000000 ] - [ -0.0009766100000000, -0.0009303300000000, -0.0003896500000000 ] - [ -0.0011207900000000, -0.0005415200000000, -0.0002286200000000 ] - [ 0.0009817100000000, -0.0011055900000000, 0.0003833700000000 ] - [ 0.0010406900000000, -0.0009472200000000, 0.0005781600000000 ] - [ 0.0010351100000000, -0.0008505600000000, 0.0006233300000000 ] - [ 0.0010329300000000, -0.0010725600000000, 0.0005857500000000 ] - [ 0.0004195400000000, 0.0011697500000000, 0.0002308400000000 ] - [ 0.0019777000000000, 0.0013074200000000, 0.0002584800000000 ] - [ 0.0019312800000000, 0.0018254400000000, 0.0006476100000000 ] - [ 0.0006530800000000, 0.0010908700000000, 0.0004956400000000 ] - [ -0.0010910700000000, -0.0026433900000000, -0.0013111800000000 ] - [ -0.0007482200000000, 0.0007759100000000, -0.0004423700000000 ] - [ -0.0007897100000000, 0.0028292000000000, 0.0003853200000000 ] - [ -0.0010198100000000, 0.0011791400000000, -0.0004396200000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001429200000000, -0.0015916500000000, 0.0005345700000000 ] - [ 0.0000754000000000, -0.0018613700000000, 0.0004024200000000 ] - [ -0.0001552200000000, -0.0022424700000000, 0.0002837500000000 ] - [ 0.0000648500000000, -0.0017649600000000, 0.0006094100000000 ] - [ -0.0005643700000000, -0.0032229500000000, 0.0007507600000000 ] - [ 0.0001162800000000, -0.0021489700000000, -0.0003661700000000 ] - [ 0.0000978800000000, -0.0014746900000000, -0.0006271800000000 ] - [ 0.0000863800000000, -0.0017952600000000, -0.0002302700000000 ] - [ -0.0005385900000000, -0.0001111700000000, -0.0000391200000000 ] - [ 0.0003672000000000, 0.0016192700000000, -0.0003357500000000 ] - [ 0.0000573100000000, 0.0031084400000000, -0.0004494300000000 ] - [ 0.0000175800000000, 0.0022291700000000, -0.0003588100000000 ] - [ 0.0028844600000000, 0.0078680000000000, 0.0003918800000000 ] - [ 0.0000039200000000, 0.0019209800000000, 0.0003814500000000 ] - [ -0.0016266000000000, 0.0044692000000000, 0.0009298200000000 ] - [ 0.0001169500000000, 0.0019939400000000, 0.0004379400000000 ] - [ -0.0016927000000000, -0.0002333500000000, 0.0019509100000000 ] - [ -0.0018059000000000, -0.0008334100000000, 0.0021952600000000 ] - [ -0.0020647100000000, -0.0017505600000000, 0.0027793600000000 ] - [ -0.0018825100000000, -0.0009979100000000, 0.0026373800000000 ] - [ 0.0019846500000000, -0.0022679200000000, -0.0018280700000000 ] - [ 0.0019164100000000, -0.0009474700000000, -0.0022085500000000 ] - [ 0.0018791200000000, 0.0005181200000000, -0.0032165100000000 ] - [ 0.0018645400000000, -0.0008558900000000, -0.0022424800000000 ] - [ 0.0040086900000000, 0.0005642100000000, -0.0032723100000000 ] - [ 0.0017122000000000, 0.0005805700000000, -0.0023999100000000 ] - [ 0.0015714200000000, 0.0011964000000000, -0.0022370500000000 ] - [ 0.0020731600000000, 0.0012719500000000, -0.0022176100000000 ] - [ 0.0035513000000000, -0.0003182000000000, -0.0009945400000000 ] - [ -0.0018425000000000, 0.0007789200000000, 0.0022081800000000 ] - [ -0.0030895200000000, 0.0030765100000000, 0.0036571500000000 ] - [ -0.0016871300000000, 0.0010200800000000, 0.0022461000000000 ] - [ 0.0007066000000000, 0.0000034500000000, -0.0012974000000000 ] - [ 0.0003349800000000, 0.0001981600000000, -0.0013492100000000 ] - [ 0.0005943600000000, -0.0002985100000000, -0.0013821600000000 ] - [ 0.0022873500000000, -0.0006802500000000, -0.0001669200000000 ] - [ -0.0021079500000000, -0.0374360700000000, -0.0255947300000000 ] - [ -0.0005903000000000, -0.0002924400000000, -0.0019206100000000 ] - [ -0.0001526100000000, 0.0031510400000000, -0.0012182000000000 ] - [ -0.0004582400000000, -0.0001607300000000, -0.0018515800000000 ] - [ 0.0006240300000000, -0.0002236000000000, 0.0021895200000000 ] - [ -0.0010202700000000, -0.0001849900000000, 0.0013471000000000 ] - [ -0.0008930300000000, 0.0002663400000000, 0.0011264800000000 ] - [ -0.0003555200000000, 0.0004609300000000, 0.0013961700000000 ] - [ 0.0060523900000000, -0.0009856600000000, 0.0034380700000000 ] - [ 0.0006227700000000, -0.0000431100000000, -0.0013276700000000 ] - [ -0.0000287800000000, 0.0027297500000000, -0.0033634800000000 ] - [ 0.0007640000000000, 0.0002618000000000, -0.0013538700000000 ] - [ -0.0006798500000000, 0.0004884200000000, -0.0020865200000000 ] - [ -0.0006942500000000, 0.0003845500000000, -0.0019175700000000 ] - [ -0.0008066800000000, 0.0001055400000000, -0.0016602200000000 ] - [ 0.0000801500000000, -0.0001112800000000, -0.0014319000000000 ] - [ 0.0004736900000000, -0.0000795500000000, 0.0018345900000000 ] - [ 0.0007290100000000, 0.0002880000000000, 0.0020724800000000 ] - [ 0.0005364500000000, 0.0004261500000000, 0.0018914200000000 ] - [ 0.0006652400000000, 0.0003531300000000, 0.0018928000000000 ] - [ 0.0043831600000000, -0.0013509100000000, 0.0020324500000000 ] - [ 0.0006652800000000, -0.0003666900000000, 0.0018807600000000 ] - [ -0.0006346800000000, 0.0011097700000000, 0.0018309900000000 ] - [ 0.0007887000000000, -0.0002514100000000, 0.0019497300000000 ] - [ -0.0005757700000000, -0.0004647700000000, 0.0013137900000000 ] - [ -0.0004121000000000, -0.0001976600000000, 0.0015482500000000 ] - [ -0.0006901400000000, 0.0000872300000000, 0.0013775900000000 ] - [ -0.0007990100000000, -0.0001316100000000, 0.0013286800000000 ] - [ -0.0072228500000000, 0.0037936700000000, -0.0012005100000000 ] - [ -0.0013076700000000, -0.0014420200000000, 0.0001351800000000 ] - [ -0.0000543200000000, -0.0035835900000000, 0.0002207900000000 ] - [ -0.0019212600000000, -0.0027434700000000, -0.0000927700000000 ] - [ 0.0013244500000000, 0.0018698200000000, 0.0001172600000000 ] - [ 0.0013590000000000, 0.0020887900000000, -0.0000305600000000 ] - [ 0.0020491100000000, 0.0024670500000000, -0.0003288500000000 ] - [ 0.0009819000000000, 0.0017634300000000, -0.0010740400000000 ] - [ -0.0238346300000000, -0.0139519900000000, -0.0026527100000000 ] - [ 0.0013143800000000, -0.0022193300000000, -0.0000351300000000 ] - [ 0.0056546700000000, -0.0134269900000000, 0.0015904200000000 ] - [ 0.0012535100000000, -0.0023348200000000, 0.0000194400000000 ] - [ -0.0020211700000000, 0.0041187700000000, 0.0010472200000000 ] - [ -0.0015691200000000, 0.0025678100000000, -0.0001911600000000 ] - [ -0.0014354700000000, 0.0012827100000000, -0.0003533300000000 ] - [ -0.0015969100000000, 0.0019891900000000, 0.0000117300000000 ] - [ 0.0163341500000000, 0.0901998000000000, 0.0764079400000000 ] - [ 0.0002942500000000, 0.0002353400000000, 0.0006408400000000 ] - [ 0.0003937800000000, -0.0029841300000000, 0.0003769100000000 ] - [ 0.0003122300000000, 0.0000790900000000, 0.0006371200000000 ] - [ -0.0002505200000000, -0.0006825800000000, 0.0008667500000000 ] - [ 0.0001473800000000, -0.0012617900000000, 0.0011486500000000 ] - [ 0.0002945800000000, -0.0019052700000000, 0.0018147500000000 ] - [ 0.0001853100000000, -0.0015943400000000, 0.0011640000000000 ] - [ 0.0007213400000000, 0.0055518700000000, 0.0011499900000000 ] - [ -0.0000840500000000, 0.0017080000000000, 0.0010289300000000 ] - [ 0.0000460400000000, -0.0000563200000000, 0.0016234500000000 ] - [ 0.0001579300000000, 0.0013075100000000, 0.0012244300000000 ] - [ 0.0001251100000000, 0.0014492900000000, -0.0011218700000000 ] - [ -0.0012374200000000, 0.0009843900000000, -0.0019673900000000 ] - [ -0.0004360000000000, 0.0009803300000000, -0.0009517400000000 ] - [ 0.0000786000000000, 0.0015520900000000, -0.0009989400000000 ] - [ 0.0002521400000000, -0.0023374700000000, 0.0000442800000000 ] - [ -0.0002818600000000, -0.0015309600000000, -0.0012319400000000 ] - [ -0.0082091100000000, -0.0426587300000000, -0.0538334200000000 ] - [ -0.0002334500000000, -0.0014715600000000, -0.0012516700000000 ] - [ 0.0039013900000000, -0.0024394900000000, -0.0053258000000000 ] - [ -0.0004756500000000, 0.0001655000000000, -0.0007464900000000 ] - [ -0.0004338200000000, -0.0024390300000000, 0.0016882900000000 ] - [ -0.0004092400000000, 0.0001658600000000, -0.0007210700000000 ] - [ -0.0004344600000000, -0.0001158000000000, -0.0003823800000000 ] - [ -0.0004032500000000, -0.0002043700000000, -0.0007644200000000 ] - [ 0.0002723800000000, -0.0004244000000000, -0.0010357200000000 ] - [ -0.0004433500000000, -0.0002055900000000, -0.0007049400000000 ] - [ 0.0003249700000000, 0.0000589000000000, 0.0005738500000000 ] - [ 0.0003722500000000, 0.0002310900000000, 0.0004723500000000 ] - [ 0.0004836300000000, -0.0003463000000000, 0.0008561600000000 ] - [ 0.0002946900000000, -0.0003269600000000, 0.0006182500000000 ] - [ -0.0008876600000000, -0.0008276500000000, -0.0003267000000000 ] - [ -0.0012642900000000, -0.0000567700000000, -0.0003707200000000 ] - [ -0.0010623800000000, -0.0011658500000000, -0.0004603900000000 ] - [ -0.0009192400000000, -0.0015593200000000, -0.0006234800000000 ] - [ 0.0010567500000000, -0.0009915600000000, 0.0004661100000000 ] - [ 0.0009984400000000, -0.0011489500000000, 0.0002713100000000 ] - [ 0.0010038800000000, -0.0012452500000000, 0.0002250700000000 ] - [ 0.0010069500000000, -0.0010230300000000, 0.0002626300000000 ] - [ 0.0016220400000000, 0.0009266500000000, 0.0006206000000000 ] - [ 0.0000580400000000, 0.0007878700000000, 0.0005931100000000 ] - [ 0.0001085400000000, 0.0002706600000000, 0.0002075000000000 ] - [ 0.0013833500000000, 0.0010061200000000, 0.0003560400000000 ] - [ -0.0009455800000000, 0.0047392800000000, 0.0004531400000000 ] - [ -0.0012903700000000, 0.0013215100000000, -0.0004093200000000 ] - [ -0.0012495300000000, -0.0007267000000000, -0.0012367000000000 ] - [ -0.0010185400000000, 0.0009174000000000, -0.0004118100000000 ]- atom: 81 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ 0.0001714900000000, -0.0018379100000000, -0.0001916300000000 ] - [ -0.0002693500000000, -0.0019619000000000, 0.0000609500000000 ] - [ 0.0001762800000000, -0.0021045700000000, -0.0001951800000000 ] - [ -0.0003100400000000, -0.0021559400000000, -0.0000553800000000 ] - [ 0.0001440200000000, -0.0021689900000000, -0.0010924500000000 ] - [ -0.0000258400000000, -0.0020142900000000, -0.0005974100000000 ] - [ 0.0005719600000000, -0.0030455900000000, -0.0012003300000000 ] - [ -0.0000868200000000, -0.0018728700000000, -0.0006572500000000 ] - [ 0.0022462000000000, -0.0006561800000000, -0.0001827500000000 ] - [ 0.0000120400000000, 0.0020155700000000, -0.0002213000000000 ] - [ 0.0006958700000000, 0.0029791500000000, 0.0002340000000000 ] - [ 0.0000098700000000, 0.0018934400000000, -0.0002659000000000 ] - [ -0.0010042600000000, 0.0005001800000000, 0.0005072100000000 ] - [ 0.0000305100000000, 0.0018038000000000, 0.0003818900000000 ] - [ -0.0005024800000000, 0.0018410000000000, 0.0012091900000000 ] - [ 0.0001780700000000, 0.0020650400000000, 0.0004193200000000 ] - [ -0.0014357200000000, -0.0003203100000000, 0.0011333500000000 ] - [ -0.0018757400000000, -0.0008579500000000, 0.0020041200000000 ] - [ -0.0015272300000000, -0.0007882000000000, 0.0015667900000000 ] - [ -0.0017279600000000, -0.0008265000000000, 0.0015969100000000 ] - [ 0.0019732600000000, -0.0007731200000000, -0.0030873600000000 ] - [ 0.0019795200000000, -0.0009715700000000, -0.0024768600000000 ] - [ 0.0041556300000000, -0.0058234500000000, -0.0061023700000000 ] - [ 0.0019290300000000, -0.0009495600000000, -0.0024943800000000 ] - [ 0.0063211500000000, 0.0011618000000000, -0.0045314000000000 ] - [ 0.0016077400000000, 0.0009196800000000, -0.0019382300000000 ] - [ 0.0021334600000000, 0.0010067600000000, -0.0023203000000000 ] - [ 0.0016226100000000, 0.0008265500000000, -0.0020760800000000 ] - [ -0.0029437300000000, 0.0013506200000000, 0.0037347800000000 ] - [ -0.0017481800000000, 0.0007397500000000, 0.0024032300000000 ] - [ -0.0019997000000000, 0.0008404400000000, 0.0030608000000000 ] - [ -0.0021144500000000, 0.0010379000000000, 0.0025776200000000 ] - [ 0.0006500400000000, -0.0003092400000000, -0.0018723100000000 ] - [ 0.0004519500000000, -0.0003509000000000, -0.0016477200000000 ] - [ 0.0007501800000000, -0.0003115700000000, -0.0017822900000000 ] - [ -0.0008620700000000, 0.0003479500000000, -0.0026055900000000 ] - [ 0.0006815400000000, 0.0243143800000000, 0.0169807500000000 ] - [ -0.0004642200000000, -0.0002613000000000, -0.0018768200000000 ] - [ -0.0010034000000000, 0.0000394600000000, -0.0003331800000000 ] - [ -0.0005316500000000, -0.0002144100000000, -0.0018373400000000 ] - [ 0.0020557900000000, 0.0008796900000000, 0.0049734300000000 ] - [ -0.0001362600000000, 0.0000301500000000, 0.0020113800000000 ] - [ -0.0003938500000000, 0.0004379800000000, 0.0023238100000000 ] - [ -0.0006347500000000, 0.0001970300000000, 0.0015485200000000 ] - [ -0.0001691100000000, -0.0000772600000000, -0.0014895800000000 ] - [ 0.0010614400000000, 0.0000185100000000, -0.0013014800000000 ] - [ 0.0006906300000000, -0.0004221200000000, -0.0007474000000000 ] - [ 0.0009722400000000, 0.0003196700000000, -0.0012611700000000 ] - [ -0.0003271500000000, 0.0003652800000000, -0.0023175200000000 ] - [ -0.0009290100000000, 0.0003483000000000, -0.0020288000000000 ] - [ -0.0000980700000000, 0.0003705400000000, -0.0024996600000000 ] - [ -0.0015215800000000, 0.0004534800000000, -0.0022777000000000 ] - [ 0.0014950300000000, 0.0004834000000000, 0.0012717100000000 ] - [ 0.0003653300000000, 0.0001360000000000, 0.0017587500000000 ] - [ 0.0012434000000000, -0.0001630800000000, 0.0009643700000000 ] - [ 0.0003578000000000, 0.0002956900000000, 0.0018274200000000 ] - [ 0.0002459500000000, -0.0016815100000000, 0.0098412800000000 ] - [ 0.0007791400000000, -0.0002275300000000, 0.0019681500000000 ] - [ 0.0006713600000000, -0.0005171300000000, 0.0026310200000000 ] - [ 0.0005981600000000, -0.0002409900000000, 0.0019089800000000 ] - [ -0.0007206900000000, 0.0001454200000000, 0.0000225200000000 ] - [ -0.0009698400000000, -0.0000758500000000, 0.0009372300000000 ] - [ -0.0007181800000000, 0.0002323100000000, 0.0000755100000000 ] - [ -0.0010671200000000, -0.0000413400000000, 0.0007537100000000 ] - [ -0.0191760000000000, 0.0034425000000000, -0.0012332100000000 ] - [ -0.0015101300000000, -0.0024195300000000, -0.0006092700000000 ] - [ -0.0021004200000000, -0.0028125500000000, -0.0006058200000000 ] - [ -0.0013644100000000, -0.0021464200000000, -0.0003217500000000 ] - [ 0.0007852900000000, 0.0022692400000000, 0.0011165000000000 ] - [ 0.0020017600000000, 0.0022457800000000, 0.0005549700000000 ] - [ 0.0006905700000000, 0.0025540300000000, 0.0009248100000000 ] - [ 0.0023527100000000, 0.0027679800000000, 0.0014856100000000 ] - [ 0.0058616200000000, -0.0027356900000000, -0.0024361100000000 ] - [ 0.0010503700000000, -0.0019946600000000, -0.0002282500000000 ] - [ 0.0019822100000000, -0.0019432200000000, -0.0015830100000000 ] - [ 0.0011839900000000, -0.0024912100000000, -0.0003770600000000 ] - [ -0.0032286200000000, 0.0025409800000000, 0.0033102600000000 ] - [ -0.0011789800000000, 0.0022954800000000, 0.0005160700000000 ] - [ -0.0031581900000000, 0.0026616300000000, 0.0028958700000000 ] - [ -0.0011994800000000, 0.0020744900000000, 0.0006305800000000 ] - [ 0.0042135400000000, -0.0558369100000000, -0.0762662000000000 ] - [ 0.0002519100000000, 0.0001549500000000, 0.0006944600000000 ] - [ 0.0002031000000000, 0.0004331400000000, -0.0004847300000000 ] - [ 0.0003205300000000, 0.0001677100000000, 0.0006713400000000 ] - [ 0.0003561800000000, -0.0014477700000000, 0.0021793300000000 ] - [ 0.0002870700000000, -0.0015490900000000, 0.0015562400000000 ] - [ 0.0002003500000000, -0.0017415200000000, 0.0025568500000000 ] - [ 0.0003246200000000, -0.0014406300000000, 0.0014966600000000 ] - [ -0.0044807700000000, 0.0010383600000000, 0.0012472200000000 ] - [ -0.0003697400000000, 0.0017791400000000, 0.0006893400000000 ] - [ 0.0001818500000000, 0.0015934200000000, 0.0008686100000000 ] - [ 0.0002499900000000, 0.0015410100000000, 0.0010300200000000 ] - [ -0.0005973900000000, 0.0018262100000000, -0.0006562400000000 ] - [ 0.0000700000000000, 0.0015250700000000, -0.0011536200000000 ] - [ -0.0008103500000000, 0.0002425700000000, -0.0005727000000000 ] - [ -0.0000916900000000, 0.0014550300000000, -0.0012491000000000 ] - [ 0.0001610000000000, -0.0029415600000000, -0.0016937400000000 ] - [ -0.0002090000000000, -0.0014782100000000, -0.0010885300000000 ] - [ 0.0057237400000000, 0.0394652600000000, 0.0460632400000000 ] - [ -0.0002432900000000, -0.0014641800000000, -0.0011324200000000 ] - [ -0.0002162000000000, 0.0022018500000000, 0.0006213500000000 ] - [ -0.0004002100000000, 0.0001484800000000, -0.0006003500000000 ] - [ 0.0015083300000000, -0.0060046500000000, 0.0016908100000000 ] - [ -0.0004059700000000, 0.0001633000000000, -0.0006041600000000 ] - [ -0.0008873100000000, -0.0004493800000000, -0.0005768200000000 ] - [ -0.0002086500000000, -0.0001094900000000, -0.0005716400000000 ] - [ -0.0016234400000000, 0.0004869000000000, 0.0009754600000000 ] - [ -0.0000981200000000, -0.0001797800000000, -0.0007434200000000 ] - [ 0.0000943300000000, -0.0002276900000000, 0.0013179700000000 ] - [ 0.0005667400000000, -0.0003377700000000, 0.0009025100000000 ] - [ 0.0000384400000000, -0.0000738700000000, 0.0014210200000000 ] - [ 0.0006079900000000, -0.0001740000000000, 0.0008203000000000 ] - [ -0.0011839100000000, -0.0010472800000000, -0.0000399900000000 ] - [ 0.0003720000000000, -0.0018754300000000, -0.0002599300000000 ] - [ -0.0010933300000000, -0.0009878000000000, -0.0000902800000000 ] - [ -0.0007739300000000, -0.0007187100000000, -0.0003594000000000 ] - [ 0.0009541900000000, -0.0011816300000000, 0.0010468200000000 ] - [ 0.0011401300000000, -0.0010309900000000, 0.0006012900000000 ] - [ 0.0009264200000000, -0.0012388500000000, 0.0012100700000000 ] - [ 0.0011309500000000, -0.0009721300000000, 0.0007159600000000 ] - [ 0.0008156800000000, 0.0015684700000000, -0.0013358500000000 ] - [ 0.0009219400000000, 0.0009509000000000, 0.0003763800000000 ] - [ 0.0013634700000000, -0.0004503200000000, -0.0016909200000000 ] - [ 0.0008241800000000, 0.0013057100000000, 0.0004105700000000 ] - [ -0.0000935800000000, 0.0007676100000000, -0.0001855000000000 ] - [ -0.0018730500000000, 0.0011821100000000, -0.0001711800000000 ] - [ -0.0007870900000000, 0.0013394500000000, -0.0005428000000000 ] - [ -0.0012641900000000, 0.0009403200000000, -0.0002581100000000 ]- atom: 81 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ -0.0002488400000000, -0.0020565300000000, 0.0009282800000000 ] - [ 0.0001914000000000, -0.0019329700000000, 0.0006704000000000 ] - [ -0.0002534200000000, -0.0017904000000000, 0.0009318800000000 ] - [ 0.0002344000000000, -0.0017392200000000, 0.0007909500000000 ] - [ -0.0000899500000000, -0.0017565700000000, 0.0003895300000000 ] - [ 0.0000962000000000, -0.0018798700000000, -0.0001329100000000 ] - [ -0.0005104700000000, -0.0008358900000000, 0.0004830800000000 ] - [ 0.0001576600000000, -0.0020243700000000, -0.0000724700000000 ] - [ -0.0021922500000000, 0.0045820400000000, -0.0005526100000000 ] - [ 0.0000626100000000, 0.0018815800000000, -0.0005095500000000 ] - [ -0.0006225000000000, 0.0009065500000000, -0.0009703800000000 ] - [ 0.0000649300000000, 0.0020014900000000, -0.0004650300000000 ] - [ 0.0009010000000000, 0.0033470900000000, 0.0002242300000000 ] - [ -0.0001020800000000, 0.0020934200000000, 0.0003467800000000 ] - [ 0.0004592100000000, 0.0020534500000000, -0.0004513100000000 ] - [ -0.0002508000000000, 0.0018295300000000, 0.0003095300000000 ] - [ -0.0022655600000000, -0.0014913000000000, 0.0033512500000000 ] - [ -0.0018262300000000, -0.0009510200000000, 0.0024755400000000 ] - [ -0.0021733700000000, -0.0010221700000000, 0.0029145500000000 ] - [ -0.0019743500000000, -0.0009837500000000, 0.0028853900000000 ] - [ 0.0017284800000000, -0.0010467900000000, -0.0013983300000000 ] - [ 0.0017226700000000, -0.0008384200000000, -0.0020013800000000 ] - [ -0.0004575500000000, 0.0041013100000000, 0.0016661000000000 ] - [ 0.0017724300000000, -0.0008609200000000, -0.0019836200000000 ] - [ -0.0026549700000000, 0.0006433500000000, 0.0000711800000000 ] - [ 0.0020890200000000, 0.0008893000000000, -0.0025380000000000 ] - [ 0.0015649300000000, 0.0008017700000000, -0.0021554300000000 ] - [ 0.0020750700000000, 0.0009811300000000, -0.0024005500000000 ] - [ -0.0007785600000000, 0.0004632300000000, 0.0007663800000000 ] - [ -0.0019545300000000, 0.0010713800000000, 0.0020725100000000 ] - [ -0.0017078800000000, 0.0009781700000000, 0.0014288400000000 ] - [ -0.0015859400000000, 0.0007697500000000, 0.0018979700000000 ] - [ 0.0006931600000000, 0.0000324900000000, -0.0008120900000000 ] - [ 0.0008911500000000, 0.0000775300000000, -0.0010401700000000 ] - [ 0.0005914400000000, 0.0000349300000000, -0.0009047000000000 ] - [ 0.0022244600000000, -0.0006315100000000, -0.0000696200000000 ] - [ -0.0022499800000000, -0.0251842500000000, -0.0206856500000000 ] - [ -0.0007834800000000, -0.0002607500000000, -0.0019149600000000 ] - [ -0.0002227900000000, -0.0005547000000000, -0.0034660900000000 ] - [ -0.0007139900000000, -0.0003082400000000, -0.0019547200000000 ] - [ -0.0034270800000000, -0.0006107300000000, -0.0023245100000000 ] - [ -0.0012034500000000, 0.0002466700000000, 0.0006851800000000 ] - [ -0.0009503500000000, -0.0001613800000000, 0.0003581500000000 ] - [ -0.0007111800000000, 0.0000817300000000, 0.0011410800000000 ] - [ 0.0014807300000000, 0.0003603300000000, -0.0012246200000000 ] - [ 0.0002756700000000, 0.0002592400000000, -0.0013891900000000 ] - [ 0.0006488500000000, 0.0007110100000000, -0.0019535900000000 ] - [ 0.0003668400000000, -0.0000433200000000, -0.0014296800000000 ] - [ -0.0009190500000000, 0.0001558100000000, -0.0014705700000000 ] - [ -0.0003141100000000, 0.0001737000000000, -0.0017630500000000 ] - [ -0.0011448600000000, 0.0001486700000000, -0.0012887600000000 ] - [ 0.0002831600000000, 0.0000681300000000, -0.0015114600000000 ] - [ -0.0002485600000000, 0.0000380300000000, 0.0025171900000000 ] - [ 0.0008802000000000, 0.0003861900000000, 0.0020328600000000 ] - [ -0.0000108900000000, 0.0006815800000000, 0.0028315400000000 ] - [ 0.0008873700000000, 0.0002244600000000, 0.0019633000000000 ] - [ 0.0013611600000000, 0.0013860900000000, -0.0065680200000000 ] - [ 0.0004658700000000, -0.0002946300000000, 0.0018248800000000 ] - [ 0.0005808000000000, -0.0000070100000000, 0.0011539100000000 ] - [ 0.0006456200000000, -0.0002808900000000, 0.0018829000000000 ] - [ -0.0006194400000000, -0.0004268200000000, 0.0026603900000000 ] - [ -0.0003681100000000, -0.0002009600000000, 0.0017547500000000 ] - [ -0.0006267800000000, -0.0005131100000000, 0.0026248600000000 ] - [ -0.0002712800000000, -0.0002355400000000, 0.0019377600000000 ] - [ 0.0165029000000000, -0.0079591100000000, 0.0012138700000000 ] - [ -0.0014089700000000, -0.0020422700000000, 0.0006036000000000 ] - [ -0.0008261500000000, -0.0016419900000000, 0.0006092500000000 ] - [ -0.0015515900000000, -0.0023090400000000, 0.0003209900000000 ] - [ 0.0021418500000000, 0.0021914100000000, -0.0011232200000000 ] - [ 0.0009220900000000, 0.0022110000000000, -0.0005566900000000 ] - [ 0.0022297400000000, 0.0019081700000000, -0.0009314200000000 ] - [ 0.0005694900000000, 0.0016879900000000, -0.0014952000000000 ] - [ -0.0027753100000000, -0.0016943400000000, 0.0024106400000000 ] - [ 0.0018780500000000, -0.0024685300000000, 0.0002296900000000 ] - [ 0.0009398800000000, -0.0025768900000000, 0.0015848400000000 ] - [ 0.0017431600000000, -0.0019656700000000, 0.0003787700000000 ] - [ 0.0002852000000000, 0.0019528700000000, -0.0032641100000000 ] - [ -0.0017458100000000, 0.0021667900000000, -0.0005161600000000 ] - [ 0.0002740800000000, 0.0017910700000000, -0.0029395200000000 ] - [ -0.0017218800000000, 0.0023894800000000, -0.0006295000000000 ] - [ -0.0040417700000000, 0.0552713900000000, 0.0770869900000000 ] - [ 0.0004792800000000, 0.0001670400000000, 0.0006621000000000 ] - [ 0.0005190300000000, -0.0001076700000000, 0.0018407900000000 ] - [ 0.0004104900000000, 0.0001545500000000, 0.0006855000000000 ] - [ 0.0000529500000000, -0.0015064900000000, 0.0002709900000000 ] - [ 0.0001263900000000, -0.0014035900000000, 0.0009023100000000 ] - [ 0.0002083600000000, -0.0012088800000000, -0.0001123900000000 ] - [ 0.0000864600000000, -0.0015143900000000, 0.0009600600000000 ] - [ 0.0047925900000000, 0.0019106500000000, 0.0012028400000000 ] - [ 0.0007884600000000, 0.0011721000000000, 0.0017746400000000 ] - [ 0.0002338700000000, 0.0013605800000000, 0.0015832600000000 ] - [ 0.0001605100000000, 0.0014126800000000, 0.0014315200000000 ] - [ 0.0001887900000000, 0.0011236100000000, -0.0018077000000000 ] - [ -0.0004760500000000, 0.0014314100000000, -0.0013015100000000 ] - [ 0.0004039200000000, 0.0027226200000000, -0.0018917000000000 ] - [ -0.0003178500000000, 0.0014993600000000, -0.0012080500000000 ] - [ -0.0005695700000000, -0.0000342000000000, -0.0007740600000000 ] - [ -0.0002028800000000, -0.0014759100000000, -0.0013698200000000 ] - [ -0.0057606100000000, -0.0414492300000000, -0.0476066300000000 ] - [ -0.0001689300000000, -0.0014895700000000, -0.0013264600000000 ] - [ -0.0005371500000000, -0.0018983700000000, -0.0019693800000000 ] - [ -0.0003291100000000, 0.0001729300000000, -0.0007572500000000 ] - [ -0.0022569200000000, 0.0064003200000000, -0.0030810000000000 ] - [ -0.0003235700000000, 0.0001594300000000, -0.0007538300000000 ] - [ 0.0001573300000000, 0.0001218400000000, -0.0007826400000000 ] - [ -0.0005220300000000, -0.0002131000000000, -0.0007846600000000 ] - [ 0.0008921700000000, -0.0007955600000000, -0.0023162500000000 ] - [ -0.0006345100000000, -0.0001414800000000, -0.0006106100000000 ] - [ 0.0006364200000000, -0.0000935900000000, 0.0000361300000000 ] - [ 0.0001629200000000, 0.0000165700000000, 0.0004557100000000 ] - [ 0.0006930500000000, -0.0002485500000000, -0.0000696600000000 ] - [ 0.0001207400000000, -0.0001485200000000, 0.0005373400000000 ] - [ -0.0008548900000000, -0.0010493300000000, -0.0008132900000000 ] - [ -0.0024081000000000, -0.0002100900000000, -0.0005878000000000 ] - [ -0.0009453600000000, -0.0011089000000000, -0.0007625000000000 ] - [ -0.0012704500000000, -0.0013802000000000, -0.0004892500000000 ] - [ 0.0010850500000000, -0.0009183700000000, -0.0001994100000000 ] - [ 0.0008956300000000, -0.0010668500000000, 0.0002515000000000 ] - [ 0.0011130400000000, -0.0008555600000000, -0.0003649200000000 ] - [ 0.0009042300000000, -0.0011259000000000, 0.0001364400000000 ] - [ 0.0012216800000000, 0.0005212500000000, 0.0021997000000000 ] - [ 0.0011187300000000, 0.0011436800000000, 0.0004727000000000 ] - [ 0.0006625700000000, 0.0025585800000000, 0.0025617600000000 ] - [ 0.0012168800000000, 0.0007923100000000, 0.0004386500000000 ] - [ -0.0019463900000000, 0.0013241600000000, -0.0006444200000000 ] - [ -0.0001589000000000, 0.0009140300000000, -0.0006820200000000 ] - [ -0.0012523400000000, 0.0007585000000000, -0.0002958500000000 ] - [ -0.0007727400000000, 0.0011566900000000, -0.0005937200000000 ]- atom: 85 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ 0.0006993600000000, -0.0002601000000000, -0.0002924200000000 ] - [ -0.0004041400000000, -0.0020424200000000, 0.0001948400000000 ] - [ -0.0002956500000000, -0.0029276300000000, 0.0006521400000000 ] - [ -0.0003043400000000, -0.0019552700000000, 0.0002174300000000 ] - [ -0.0001744200000000, -0.0020641800000000, -0.0003115000000000 ] - [ -0.0005066500000000, -0.0000104800000000, -0.0020862900000000 ] - [ -0.0000712000000000, -0.0019302800000000, -0.0003260400000000 ] - [ -0.0000611500000000, -0.0026866600000000, -0.0008211900000000 ] - [ 0.0012342000000000, 0.0029684200000000, -0.0000286400000000 ] - [ -0.0000740600000000, 0.0017739100000000, 0.0000887400000000 ] - [ 0.0001940400000000, 0.0022974100000000, -0.0007705400000000 ] - [ -0.0000776200000000, 0.0019242200000000, -0.0000292700000000 ] - [ 0.0002501700000000, 0.0022048700000000, 0.0010805900000000 ] - [ -0.0001232300000000, 0.0020070100000000, -0.0000035800000000 ] - [ 0.0002648900000000, 0.0021509700000000, 0.0016345100000000 ] - [ -0.0001115600000000, 0.0018698000000000, -0.0000215600000000 ] - [ -0.0006448300000000, -0.0004774700000000, 0.0015011600000000 ] - [ -0.0021811900000000, -0.0009438900000000, 0.0023695200000000 ] - [ -0.0006420400000000, -0.0059548100000000, 0.0041254300000000 ] - [ -0.0021749600000000, -0.0009196000000000, 0.0023329000000000 ] - [ 0.0013777300000000, -0.0008056100000000, -0.0019875900000000 ] - [ 0.0030169700000000, -0.0013260900000000, -0.0055003700000000 ] - [ 0.0016631100000000, -0.0009200500000000, -0.0021892600000000 ] - [ 0.0023290200000000, -0.0011276500000000, -0.0026737000000000 ] - [ 0.0014965500000000, 0.0007546700000000, -0.0029656100000000 ] - [ 0.0009034500000000, 0.0008470600000000, -0.0015512400000000 ] - [ 0.0022047400000000, 0.0017519600000000, -0.0033263500000000 ] - [ 0.0016294500000000, 0.0007153700000000, -0.0017961700000000 ] - [ -0.0015663900000000, 0.0011081600000000, 0.0025738400000000 ] - [ -0.0018142900000000, 0.0007700900000000, 0.0018617600000000 ] - [ -0.0019862400000000, 0.0012171300000000, 0.0028175700000000 ] - [ -0.0018372800000000, 0.0007177000000000, 0.0018335100000000 ] - [ 0.0015320900000000, 0.0010835200000000, -0.0003320000000000 ] - [ 0.0004522800000000, -0.0002381300000000, -0.0015351700000000 ] - [ 0.0012977200000000, 0.0000984200000000, 0.0003305100000000 ] - [ 0.0004191800000000, -0.0002187300000000, -0.0015639400000000 ] - [ 0.0010457200000000, -0.0008965500000000, -0.0034771500000000 ] - [ -0.0009400500000000, -0.0003431400000000, -0.0020756300000000 ] - [ -0.0001605900000000, -0.0001597800000000, -0.0018426900000000 ] - [ -0.0008795400000000, -0.0003757100000000, -0.0020504600000000 ] - [ -0.0009698400000000, 0.0002340400000000, 0.0007490200000000 ] - [ -0.0005905300000000, 0.0002172300000000, 0.0018542500000000 ] - [ -0.0009422000000000, -0.0000375500000000, 0.0007366400000000 ] - [ -0.0005912600000000, 0.0003671100000000, 0.0017886400000000 ] - [ 0.0014408900000000, -0.0003190600000000, -0.0005142100000000 ] - [ 0.0001837200000000, 0.0002565900000000, -0.0019952300000000 ] - [ 0.0007288800000000, 0.0000089100000000, -0.0004265800000000 ] - [ 0.0003770000000000, 0.0002407200000000, -0.0017728000000000 ] - [ -0.0007878500000000, 0.0012062300000000, -0.0018610300000000 ] - [ -0.0010506800000000, 0.0003195700000000, -0.0019922000000000 ] - [ -0.0009938700000000, -0.0002076900000000, -0.0014415300000000 ] - [ -0.0011067700000000, 0.0004862500000000, -0.0020091600000000 ] - [ -0.0003654000000000, 0.0006416300000000, 0.0029293400000000 ] - [ -0.0025393900000000, -0.0001894700000000, -0.0002251500000000 ] - [ 0.0003444500000000, 0.0002311800000000, 0.0019816600000000 ] - [ 0.0005021300000000, 0.0002160600000000, 0.0017946400000000 ] - [ 0.0005864200000000, -0.0004253400000000, 0.0014735000000000 ] - [ 0.0004081300000000, -0.0002117900000000, 0.0020053700000000 ] - [ -0.0008749000000000, -0.0005521800000000, 0.0024449100000000 ] - [ 0.0005938200000000, -0.0002002100000000, 0.0019121300000000 ] - [ -0.0010363300000000, -0.0000980200000000, 0.0011451700000000 ] - [ 0.0043103700000000, 0.0018375800000000, 0.0040368000000000 ] - [ -0.0008535500000000, -0.0001691400000000, 0.0013057700000000 ] - [ 0.0000239200000000, 0.0003516600000000, 0.0007155600000000 ] - [ -0.0008464500000000, -0.0030535700000000, 0.0021480800000000 ] - [ -0.0011054500000000, -0.0018586700000000, -0.0011415300000000 ] - [ -0.0022075600000000, -0.0020427900000000, 0.0010104400000000 ] - [ -0.0013175200000000, -0.0022260700000000, -0.0007311500000000 ] - [ -0.0007011000000000, -0.0034115600000000, 0.0000279900000000 ] - [ 0.0021579100000000, 0.0023569200000000, 0.0000379900000000 ] - [ 0.0038141600000000, 0.0067866800000000, -0.0053405300000000 ] - [ 0.0021946800000000, 0.0022248400000000, 0.0000919300000000 ] - [ -0.0003444900000000, -0.0028327400000000, -0.0013980100000000 ] - [ 0.0017149600000000, -0.0024091800000000, 0.0009041300000000 ] - [ 0.0009346500000000, -0.0026778200000000, -0.0012277000000000 ] - [ 0.0017172600000000, -0.0022161500000000, 0.0006397500000000 ] - [ -0.0002684200000000, 0.0025127800000000, -0.0000125600000000 ] - [ 0.0027954200000000, -0.0032694400000000, 0.0120418000000000 ] - [ -0.0011389100000000, 0.0022166000000000, -0.0000247100000000 ] - [ -0.0015438700000000, 0.0026704200000000, 0.0006799400000000 ] - [ 0.0002210200000000, 0.0006172200000000, 0.0007629500000000 ] - [ 0.0004754600000000, 0.0002198900000000, 0.0008439700000000 ] - [ 0.0002634600000000, 0.0000736000000000, 0.0006026700000000 ] - [ 0.0004861700000000, 0.0001807600000000, 0.0008958700000000 ] - [ -0.0215538700000000, 0.0060219000000000, -0.0094306200000000 ] - [ 0.0005051500000000, -0.0014857800000000, 0.0013055600000000 ] - [ -0.0003526100000000, -0.0013849500000000, 0.0012068200000000 ] - [ 0.0004225600000000, -0.0014839300000000, 0.0012811000000000 ] - [ 0.0001457900000000, 0.0015599800000000, 0.0009079500000000 ] - [ 0.0003465300000000, 0.0015269200000000, 0.0015986400000000 ] - [ 0.0001903100000000, 0.0013360600000000, 0.0009259600000000 ] - [ 0.0003642400000000, 0.0015422900000000, 0.0016617700000000 ] - [ 0.0013816400000000, 0.0002252200000000, 0.0001697200000000 ] - [ -0.0001266900000000, 0.0016403100000000, -0.0015331700000000 ] - [ 0.0000958500000000, 0.0019118000000000, -0.0010482100000000 ] - [ 0.0000217600000000, 0.0012904100000000, -0.0013231800000000 ] - [ -0.0000394500000000, -0.0016046100000000, -0.0012587500000000 ] - [ -0.0008069900000000, -0.0006033900000000, -0.0008079900000000 ] - [ -0.0000396200000000, -0.0014649800000000, -0.0011653100000000 ] - [ -0.0008045100000000, -0.0015830500000000, -0.0009524400000000 ] - [ 0.0020563400000000, -0.0078092700000000, 0.0075636100000000 ] - [ -0.0003184300000000, 0.0001336800000000, -0.0006928800000000 ] - [ -0.0008308000000000, 0.0006129400000000, -0.0005458900000000 ] - [ -0.0002847800000000, 0.0000856000000000, -0.0006305000000000 ] - [ -0.0002720900000000, -0.0004946200000000, -0.0010848000000000 ] - [ 0.0000738800000000, 0.0008656200000000, -0.0000787400000000 ] - [ -0.0000429700000000, 0.0000692400000000, -0.0011896200000000 ] - [ 0.0001144300000000, -0.0004457200000000, -0.0002418200000000 ] - [ 0.0061191400000000, 0.0003673300000000, -0.0012561400000000 ] - [ 0.0011239200000000, -0.0004493900000000, 0.0004758400000000 ] - [ 0.0005325500000000, -0.0003244000000000, 0.0007542000000000 ] - [ 0.0005209100000000, -0.0002083400000000, 0.0008294700000000 ] - [ -0.0019289000000000, -0.0008274100000000, -0.0015737700000000 ] - [ -0.0008466400000000, -0.0010514800000000, -0.0002909100000000 ] - [ -0.0011768300000000, -0.0012358800000000, -0.0008084700000000 ] - [ -0.0009261100000000, -0.0010153800000000, -0.0003329800000000 ] - [ 0.0011846400000000, -0.0010878600000000, 0.0004034400000000 ] - [ 0.0025576800000000, 0.0059318600000000, -0.0015616100000000 ] - [ 0.0011880200000000, -0.0009619800000000, 0.0003532400000000 ] - [ 0.0005224700000000, -0.0042934200000000, 0.0018220300000000 ] - [ 0.0011068300000000, 0.0011351000000000, 0.0005752400000000 ] - [ 0.0011130700000000, 0.0009434300000000, 0.0001544500000000 ] - [ 0.0011272600000000, 0.0010344700000000, 0.0007186100000000 ] - [ 0.0010542900000000, 0.0010163200000000, 0.0001560100000000 ] - [ -0.0004342900000000, 0.0016103400000000, -0.0030563400000000 ] - [ -0.0007229900000000, 0.0011333400000000, -0.0002077800000000 ] - [ -0.0006014100000000, 0.0010649300000000, -0.0010559400000000 ] - [ -0.0008371100000000, 0.0010142400000000, -0.0002387100000000 ]- atom: 85 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ -0.0007655400000000, -0.0036686100000000, 0.0009690600000000 ] - [ 0.0003297200000000, -0.0018523400000000, 0.0005406100000000 ] - [ 0.0002506000000000, -0.0009084100000000, 0.0000397100000000 ] - [ 0.0002292800000000, -0.0019429800000000, 0.0005177000000000 ] - [ 0.0002445100000000, -0.0018341000000000, -0.0004152500000000 ] - [ 0.0005784200000000, -0.0039043900000000, 0.0013706800000000 ] - [ 0.0001424100000000, -0.0019659900000000, -0.0004005100000000 ] - [ 0.0001328000000000, -0.0012035800000000, 0.0000943300000000 ] - [ -0.0011347500000000, 0.0009390100000000, -0.0006944700000000 ] - [ 0.0001506000000000, 0.0021236900000000, -0.0008259100000000 ] - [ -0.0001057200000000, 0.0015918900000000, 0.0000376500000000 ] - [ 0.0001544400000000, 0.0019739100000000, -0.0007085300000000 ] - [ -0.0003236000000000, 0.0016897000000000, -0.0003572200000000 ] - [ 0.0000528700000000, 0.0018918400000000, 0.0007323000000000 ] - [ -0.0003402600000000, 0.0017417400000000, -0.0009210000000000 ] - [ 0.0000408600000000, 0.0020277400000000, 0.0007493900000000 ] - [ -0.0030640900000000, -0.0013231800000000, 0.0029773900000000 ] - [ -0.0015196200000000, -0.0008652600000000, 0.0021091800000000 ] - [ -0.0029121400000000, 0.0040817800000000, 0.0003526600000000 ] - [ -0.0015241500000000, -0.0008896500000000, 0.0021438500000000 ] - [ 0.0023187600000000, -0.0010025000000000, -0.0024857800000000 ] - [ 0.0006751000000000, -0.0004819800000000, 0.0010508100000000 ] - [ 0.0020379200000000, -0.0008878600000000, -0.0022857700000000 ] - [ 0.0013662500000000, -0.0006788700000000, -0.0018006800000000 ] - [ 0.0022056000000000, 0.0010506400000000, -0.0015160900000000 ] - [ 0.0028087500000000, 0.0009620200000000, -0.0029341200000000 ] - [ 0.0015086900000000, 0.0000659900000000, -0.0011640500000000 ] - [ 0.0020719800000000, 0.0010952200000000, -0.0026847500000000 ] - [ -0.0021355000000000, 0.0006998000000000, 0.0019021400000000 ] - [ -0.0018835300000000, 0.0010389000000000, 0.0026146400000000 ] - [ -0.0017142500000000, 0.0005901200000000, 0.0016563100000000 ] - [ -0.0018612000000000, 0.0010914400000000, 0.0026437700000000 ] - [ -0.0001933000000000, -0.0013574600000000, -0.0023574000000000 ] - [ 0.0008909300000000, -0.0000388300000000, -0.0011511900000000 ] - [ 0.0000450200000000, -0.0003868400000000, -0.0030672300000000 ] - [ 0.0009256000000000, -0.0000572400000000, -0.0011192300000000 ] - [ -0.0022948900000000, 0.0003748800000000, -0.0003141700000000 ] - [ -0.0003062400000000, -0.0001803400000000, -0.0017183000000000 ] - [ -0.0010927800000000, -0.0003652700000000, -0.0019478200000000 ] - [ -0.0003646200000000, -0.0001465700000000, -0.0017413300000000 ] - [ -0.0003673600000000, 0.0000472500000000, 0.0019434300000000 ] - [ -0.0007520400000000, 0.0000577000000000, 0.0008288500000000 ] - [ -0.0003923500000000, 0.0003162500000000, 0.0019564100000000 ] - [ -0.0007523000000000, -0.0000923200000000, 0.0008929600000000 ] - [ -0.0001112800000000, 0.0005950300000000, -0.0021748100000000 ] - [ 0.0011569400000000, 0.0000202200000000, -0.0006960000000000 ] - [ 0.0006122300000000, 0.0002669700000000, -0.0022704000000000 ] - [ 0.0009684100000000, 0.0000359000000000, -0.0009135300000000 ] - [ -0.0004518400000000, -0.0006819700000000, -0.0019270800000000 ] - [ -0.0001911800000000, 0.0002017500000000, -0.0017980500000000 ] - [ -0.0002074400000000, 0.0007259800000000, -0.0023699300000000 ] - [ -0.0001364100000000, 0.0000344200000000, -0.0017813000000000 ] - [ 0.0015963800000000, -0.0001144800000000, 0.0008813300000000 ] - [ 0.0038010900000000, 0.0007128600000000, 0.0040287100000000 ] - [ 0.0009047300000000, 0.0002919700000000, 0.0018099300000000 ] - [ 0.0007421600000000, 0.0003063900000000, 0.0019979100000000 ] - [ 0.0006677400000000, -0.0000920300000000, 0.0023271900000000 ] - [ 0.0008385000000000, -0.0003103000000000, 0.0017838800000000 ] - [ 0.0021436700000000, -0.0000486100000000, 0.0013846600000000 ] - [ 0.0006518200000000, -0.0003218500000000, 0.0018786400000000 ] - [ -0.0003068500000000, -0.0001796300000000, 0.0015445400000000 ] - [ -0.0059687600000000, -0.0022409300000000, -0.0016366700000000 ] - [ -0.0004881300000000, -0.0001089200000000, 0.0013839100000000 ] - [ -0.0013762300000000, -0.0006321800000000, 0.0019797800000000 ] - [ -0.0020952500000000, -0.0014148300000000, -0.0021377900000000 ] - [ -0.0018148000000000, -0.0025945800000000, 0.0011605100000000 ] - [ -0.0007610600000000, -0.0024121200000000, -0.0010057000000000 ] - [ -0.0016058500000000, -0.0022343400000000, 0.0007386800000000 ] - [ 0.0036182100000000, 0.0078817900000000, -0.0000283100000000 ] - [ 0.0007621200000000, 0.0021001100000000, -0.0000420200000000 ] - [ -0.0010385100000000, -0.0023419200000000, 0.0055019800000000 ] - [ 0.0007235900000000, 0.0022319600000000, -0.0000960000000000 ] - [ 0.0032755900000000, -0.0016247900000000, 0.0014010400000000 ] - [ 0.0012072600000000, -0.0020522200000000, -0.0009006100000000 ] - [ 0.0019912900000000, -0.0017617000000000, 0.0012316800000000 ] - [ 0.0012042500000000, -0.0022421100000000, -0.0006411200000000 ] - [ -0.0026416400000000, 0.0019530900000000, 0.0000116600000000 ] - [ -0.0057652300000000, 0.0077813400000000, -0.0121511100000000 ] - [ -0.0017885000000000, 0.0022407400000000, 0.0000224900000000 ] - [ -0.0013765300000000, 0.0017824300000000, -0.0006838600000000 ] - [ 0.0005134400000000, -0.0002970500000000, 0.0005907300000000 ] - [ 0.0002542700000000, 0.0001030900000000, 0.0005140900000000 ] - [ 0.0004743100000000, 0.0002513800000000, 0.0007477200000000 ] - [ 0.0002437900000000, 0.0001407600000000, 0.0004610000000000 ] - [ 0.0221661000000000, -0.0089496400000000, 0.0123472600000000 ] - [ -0.0000937100000000, -0.0014684300000000, 0.0011529700000000 ] - [ 0.0007711400000000, -0.0015805400000000, 0.0012521300000000 ] - [ -0.0000114400000000, -0.0014707800000000, 0.0011770800000000 ] - [ 0.0002661000000000, 0.0013938900000000, 0.0015530600000000 ] - [ 0.0000632000000000, 0.0014272200000000, 0.0008582800000000 ] - [ 0.0002212700000000, 0.0016183300000000, 0.0015330800000000 ] - [ 0.0000452200000000, 0.0014116000000000, 0.0007943500000000 ] - [ -0.0017824300000000, 0.0027026400000000, -0.0025986700000000 ] - [ -0.0002848800000000, 0.0013123700000000, -0.0009227300000000 ] - [ -0.0005106200000000, 0.0010470600000000, -0.0014124500000000 ] - [ -0.0004337900000000, 0.0016657500000000, -0.0011355700000000 ] - [ -0.0003730600000000, -0.0013518500000000, -0.0012025000000000 ] - [ 0.0003994900000000, -0.0023576700000000, -0.0016542000000000 ] - [ -0.0003732700000000, -0.0014891100000000, -0.0012953000000000 ] - [ 0.0004021500000000, -0.0013714000000000, -0.0015042700000000 ] - [ -0.0028579400000000, 0.0083690000000000, -0.0090652400000000 ] - [ -0.0004116200000000, 0.0001881200000000, -0.0006635200000000 ] - [ 0.0001020000000000, -0.0002978600000000, -0.0008206900000000 ] - [ -0.0004452900000000, 0.0002370400000000, -0.0007248000000000 ] - [ -0.0004621500000000, 0.0001668700000000, -0.0002736600000000 ] - [ -0.0008070700000000, -0.0011942200000000, -0.0012826200000000 ] - [ -0.0006932700000000, -0.0003923300000000, -0.0001631800000000 ] - [ -0.0008473700000000, 0.0001258500000000, -0.0011183400000000 ] - [ -0.0052485800000000, -0.0006630600000000, 0.0025238700000000 ] - [ -0.0003985300000000, 0.0001288900000000, 0.0008818700000000 ] - [ 0.0001888000000000, -0.0000050500000000, 0.0005976900000000 ] - [ 0.0002088100000000, -0.0001136000000000, 0.0005256100000000 ] - [ -0.0001072400000000, -0.0012562400000000, 0.0007317500000000 ] - [ -0.0011918500000000, -0.0010452600000000, -0.0005626300000000 ] - [ -0.0008570200000000, -0.0008702000000000, -0.0000296800000000 ] - [ -0.0011130600000000, -0.0010816000000000, -0.0005202100000000 ] - [ 0.0008531100000000, -0.0010093200000000, 0.0004471500000000 ] - [ -0.0005357300000000, -0.0081096200000000, 0.0024317100000000 ] - [ 0.0008500700000000, -0.0011332200000000, 0.0004962200000000 ] - [ 0.0015548900000000, 0.0022301700000000, -0.0010031500000000 ] - [ 0.0009302400000000, 0.0009616800000000, 0.0002696400000000 ] - [ 0.0009246900000000, 0.0011530500000000, 0.0007003800000000 ] - [ 0.0009106100000000, 0.0010617000000000, 0.0001283900000000 ] - [ 0.0009826800000000, 0.0010818400000000, 0.0006988900000000 ] - [ -0.0016286200000000, 0.0004831100000000, 0.0022536700000000 ] - [ -0.0013157200000000, 0.0009646200000000, -0.0006422800000000 ] - [ -0.0014398700000000, 0.0010308900000000, 0.0002111500000000 ] - [ -0.0012036500000000, 0.0010807600000000, -0.0006113000000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025784300000000, -0.0039203100000000, -0.0030605800000000 ] - [ -0.0000226000000000, -0.0019903600000000, 0.0004855000000000 ] - [ -0.0027126000000000, -0.0081889300000000, 0.0037220100000000 ] - [ -0.0000121700000000, -0.0019063600000000, 0.0004353900000000 ] - [ -0.0001519100000000, -0.0017350800000000, -0.0003679700000000 ] - [ 0.0008404100000000, 0.0000145600000000, -0.0000891500000000 ] - [ -0.0000512000000000, -0.0021292300000000, -0.0003320300000000 ] - [ 0.0000959000000000, -0.0030992100000000, -0.0005765300000000 ] - [ 0.0013363500000000, 0.0034284600000000, 0.0004502500000000 ] - [ 0.0000292900000000, 0.0021947900000000, -0.0003969900000000 ] - [ -0.0001237500000000, 0.0011566600000000, -0.0007015100000000 ] - [ 0.0000828500000000, 0.0017271500000000, -0.0001769700000000 ] - [ -0.0004079800000000, 0.0019784700000000, 0.0005450000000000 ] - [ 0.0000399100000000, 0.0019495100000000, 0.0003547200000000 ] - [ -0.0001150700000000, 0.0017233100000000, 0.0000327200000000 ] - [ 0.0000574500000000, 0.0018878500000000, 0.0004061500000000 ] - [ -0.0022019700000000, -0.0035429400000000, 0.0038513100000000 ] - [ -0.0018663800000000, -0.0009678300000000, 0.0023139400000000 ] - [ -0.0040062300000000, 0.0481784900000000, -0.0167819700000000 ] - [ -0.0018660400000000, -0.0008838500000000, 0.0022676300000000 ] - [ 0.0018366900000000, -0.0008251000000000, -0.0021964900000000 ] - [ 0.0021014000000000, -0.0004898600000000, -0.0035318800000000 ] - [ 0.0016641700000000, -0.0008671500000000, -0.0020597500000000 ] - [ 0.0021220900000000, -0.0013020500000000, -0.0020004900000000 ] - [ 0.0016501200000000, 0.0014654600000000, -0.0027393600000000 ] - [ 0.0022464700000000, 0.0009298800000000, -0.0024337400000000 ] - [ 0.0021724900000000, 0.0005341600000000, -0.0023288200000000 ] - [ 0.0016637800000000, 0.0007911300000000, -0.0021198800000000 ] - [ -0.0025482200000000, 0.0012320800000000, 0.0027552400000000 ] - [ -0.0017491800000000, 0.0009588600000000, 0.0023102800000000 ] - [ -0.0017971600000000, 0.0006749600000000, 0.0021853900000000 ] - [ -0.0017420600000000, 0.0007989900000000, 0.0020935100000000 ] - [ 0.0003409000000000, -0.0021084500000000, -0.0029843700000000 ] - [ 0.0006885400000000, -0.0001531900000000, -0.0012805000000000 ] - [ 0.0004532600000000, 0.0014715000000000, 0.0054656400000000 ] - [ 0.0006758000000000, -0.0000559300000000, -0.0012534500000000 ] - [ -0.0022721700000000, 0.0003907500000000, -0.0005222700000000 ] - [ -0.0003982900000000, -0.0000598200000000, -0.0017537200000000 ] - [ -0.0004819600000000, -0.0005119000000000, -0.0022382600000000 ] - [ -0.0006314800000000, -0.0003638700000000, -0.0019667100000000 ] - [ -0.0006779800000000, 0.0006276600000000, 0.0014537200000000 ] - [ -0.0006172800000000, 0.0003262900000000, 0.0013848600000000 ] - [ -0.0004941500000000, -0.0000428300000000, 0.0014681800000000 ] - [ -0.0007177500000000, 0.0000323800000000, 0.0014699400000000 ] - [ 0.0000643000000000, 0.0010332400000000, -0.0020354400000000 ] - [ 0.0009764100000000, 0.0002130000000000, -0.0011858400000000 ] - [ 0.0007226000000000, -0.0005401500000000, -0.0010245100000000 ] - [ 0.0005101500000000, 0.0000341000000000, -0.0014671900000000 ] - [ 0.0008610800000000, -0.0016519600000000, -0.0017512500000000 ] - [ -0.0005962400000000, 0.0000788200000000, -0.0017458600000000 ] - [ -0.0064313400000000, 0.0017593000000000, 0.0001364500000000 ] - [ -0.0005943800000000, 0.0003656200000000, -0.0019296500000000 ] - [ 0.0007086700000000, 0.0003831100000000, 0.0017146600000000 ] - [ -0.0009628400000000, 0.0003416300000000, 0.0006760100000000 ] - [ 0.0001840800000000, -0.0000743100000000, 0.0019178700000000 ] - [ 0.0009098300000000, 0.0001601500000000, 0.0021422300000000 ] - [ 0.0003152100000000, 0.0007160200000000, 0.0019949000000000 ] - [ 0.0007644300000000, -0.0002599400000000, 0.0019321300000000 ] - [ 0.0011728000000000, -0.0024155100000000, 0.0018874700000000 ] - [ 0.0006460300000000, -0.0003127800000000, 0.0018966300000000 ] - [ -0.0006158400000000, -0.0000828200000000, 0.0013289900000000 ] - [ -0.0019751500000000, 0.0007470100000000, -0.0004237300000000 ] - [ -0.0007729900000000, -0.0001559700000000, 0.0012933800000000 ] - [ 0.0000636600000000, -0.0017949600000000, 0.0021181100000000 ] - [ -0.0010031100000000, -0.0047029500000000, 0.0006569700000000 ] - [ -0.0016335900000000, -0.0026562800000000, 0.0001731900000000 ] - [ -0.0023211600000000, -0.0010900000000000, -0.0002541100000000 ] - [ -0.0014734400000000, -0.0018935200000000, -0.0001887100000000 ] - [ -0.0006456600000000, 0.0108470300000000, 0.0041157900000000 ] - [ 0.0014526000000000, 0.0022827500000000, -0.0000940900000000 ] - [ 0.0168264400000000, 0.0107118600000000, -0.0218068500000000 ] - [ 0.0014266000000000, 0.0021875600000000, -0.0001031100000000 ] - [ 0.0035134500000000, -0.0019093600000000, 0.0001635500000000 ] - [ 0.0011509800000000, -0.0021608200000000, -0.0001025000000000 ] - [ 0.0011782000000000, -0.0019113300000000, -0.0002131300000000 ] - [ 0.0013335300000000, -0.0021962200000000, 0.0001403700000000 ] - [ -0.0014803400000000, 0.0018771100000000, 0.0000032900000000 ] - [ -0.0006385400000000, -0.0031341700000000, 0.0052772500000000 ] - [ -0.0009137800000000, 0.0025132500000000, -0.0000712200000000 ] - [ -0.0024461600000000, 0.0038089800000000, -0.0012494800000000 ] - [ 0.0001358500000000, -0.0006374400000000, 0.0005680900000000 ] - [ 0.0003486500000000, -0.0000537100000000, 0.0005813200000000 ] - [ 0.0005878700000000, 0.0005930100000000, 0.0004992400000000 ] - [ 0.0003256000000000, 0.0002775900000000, 0.0006966100000000 ] - [ 0.0075478500000000, -0.1011988500000000, 0.0788453900000000 ] - [ 0.0001972500000000, -0.0015163800000000, 0.0012019800000000 ] - [ 0.0003006000000000, 0.0020426900000000, 0.0010344100000000 ] - [ 0.0001993400000000, -0.0014080400000000, 0.0011906900000000 ] - [ 0.0001233600000000, 0.0010111000000000, 0.0010768600000000 ] - [ 0.0001555000000000, 0.0013550500000000, 0.0011875400000000 ] - [ 0.0003475700000000, 0.0017383500000000, 0.0012138600000000 ] - [ 0.0001394800000000, 0.0015829900000000, 0.0012942200000000 ] - [ -0.0014485400000000, 0.0018315100000000, -0.0013225000000000 ] - [ -0.0000415700000000, 0.0014268800000000, -0.0012634500000000 ] - [ 0.0002279800000000, 0.0015901400000000, -0.0007915000000000 ] - [ -0.0003932500000000, 0.0016794400000000, -0.0011416100000000 ] - [ -0.0002179800000000, -0.0014853000000000, -0.0013054000000000 ] - [ -0.0001013600000000, -0.0012400400000000, -0.0008589000000000 ] - [ -0.0000789200000000, -0.0014847900000000, -0.0013355000000000 ] - [ -0.0010848200000000, -0.0012402100000000, -0.0019534200000000 ] - [ -0.0098071900000000, 0.0413412400000000, -0.0538864000000000 ] - [ -0.0003817800000000, 0.0001555200000000, -0.0007044800000000 ] - [ -0.0001944700000000, 0.0010221500000000, 0.0011597300000000 ] - [ -0.0004338200000000, 0.0002150600000000, -0.0007207600000000 ] - [ -0.0006449000000000, -0.0001323300000000, -0.0004428100000000 ] - [ -0.0002272900000000, 0.0003311800000000, -0.0005357200000000 ] - [ 0.0005765200000000, 0.0003359600000000, -0.0015532800000000 ] - [ -0.0005287600000000, -0.0002362900000000, -0.0008085800000000 ] - [ 0.0005252300000000, -0.0042381000000000, 0.0013012000000000 ] - [ 0.0005348700000000, -0.0003919500000000, 0.0004266300000000 ] - [ 0.0009210500000000, 0.0013722600000000, 0.0008921100000000 ] - [ 0.0003390200000000, 0.0000080000000000, 0.0005867600000000 ] - [ -0.0006458500000000, -0.0043267100000000, 0.0002722000000000 ] - [ -0.0009658400000000, -0.0011265000000000, -0.0004868100000000 ] - [ -0.0014632700000000, 0.0006250100000000, -0.0014276300000000 ] - [ -0.0010127500000000, -0.0009999400000000, -0.0004848400000000 ] - [ 0.0009233800000000, -0.0010170400000000, 0.0004543300000000 ] - [ 0.0042123300000000, 0.0029254400000000, 0.0002176200000000 ] - [ 0.0011003300000000, -0.0010775100000000, 0.0005103300000000 ] - [ -0.0058489300000000, 0.0020948900000000, 0.0004211000000000 ] - [ 0.0009141000000000, 0.0012245100000000, 0.0000156600000000 ] - [ 0.0010526600000000, 0.0011928900000000, 0.0002497300000000 ] - [ 0.0010487900000000, 0.0009636500000000, 0.0004563100000000 ] - [ 0.0011199400000000, 0.0009546300000000, 0.0002571600000000 ] - [ -0.0008263300000000, -0.0002487200000000, 0.0007494700000000 ] - [ -0.0010319600000000, 0.0008463700000000, -0.0004526400000000 ] - [ -0.0007796600000000, 0.0016611300000000, -0.0009715200000000 ] - [ -0.0010330900000000, 0.0012146200000000, -0.0003933500000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026802000000000, 0.0000231400000000, 0.0038349900000000 ] - [ -0.0000539900000000, -0.0019069800000000, 0.0002491000000000 ] - [ 0.0026462600000000, 0.0043160500000000, -0.0030036500000000 ] - [ -0.0000642900000000, -0.0019923300000000, 0.0002986600000000 ] - [ 0.0002208500000000, -0.0021580800000000, -0.0003596200000000 ] - [ -0.0007657400000000, -0.0039066800000000, -0.0006364600000000 ] - [ 0.0001199100000000, -0.0017682100000000, -0.0003955100000000 ] - [ -0.0000218400000000, -0.0008013300000000, -0.0001503500000000 ] - [ -0.0012483200000000, 0.0004858000000000, -0.0011754200000000 ] - [ 0.0000471100000000, 0.0017006900000000, -0.0003331000000000 ] - [ 0.0002029200000000, 0.0027241600000000, -0.0000369200000000 ] - [ -0.0000059200000000, 0.0021707100000000, -0.0005548000000000 ] - [ 0.0003327800000000, 0.0019153900000000, 0.0001824300000000 ] - [ -0.0001091000000000, 0.0019489100000000, 0.0003744800000000 ] - [ 0.0000440700000000, 0.0021716900000000, 0.0006961800000000 ] - [ -0.0001269000000000, 0.0020066700000000, 0.0003230800000000 ] - [ -0.0014967400000000, 0.0017322200000000, 0.0006112500000000 ] - [ -0.0018337800000000, -0.0008412500000000, 0.0021629800000000 ] - [ 0.0005319700000000, -0.0473837900000000, 0.0197591300000000 ] - [ -0.0018328900000000, -0.0009247100000000, 0.0022073600000000 ] - [ 0.0018650900000000, -0.0009834700000000, -0.0022814100000000 ] - [ 0.0016009700000000, -0.0013185200000000, -0.0009492400000000 ] - [ 0.0020339400000000, -0.0009409400000000, -0.0024132900000000 ] - [ 0.0015787200000000, -0.0005074600000000, -0.0024743000000000 ] - [ 0.0020513100000000, 0.0003489100000000, -0.0017414600000000 ] - [ 0.0014489600000000, 0.0008784100000000, -0.0020394000000000 ] - [ 0.0015354400000000, 0.0012708900000000, -0.0021515400000000 ] - [ 0.0020359500000000, 0.0010167600000000, -0.0023554300000000 ] - [ -0.0011596500000000, 0.0005778100000000, 0.0017249000000000 ] - [ -0.0019485400000000, 0.0008503400000000, 0.0021658700000000 ] - [ -0.0019038300000000, 0.0011347600000000, 0.0022921500000000 ] - [ -0.0019573200000000, 0.0010098700000000, 0.0023836200000000 ] - [ 0.0010034100000000, 0.0018371700000000, 0.0003136500000000 ] - [ 0.0006546800000000, -0.0001240800000000, -0.0014053800000000 ] - [ 0.0008843900000000, -0.0017542800000000, -0.0081336400000000 ] - [ 0.0006675400000000, -0.0002196500000000, -0.0014319900000000 ] - [ 0.0010126600000000, -0.0009067800000000, -0.0032525500000000 ] - [ -0.0008472300000000, -0.0004618500000000, -0.0020377700000000 ] - [ -0.0007591400000000, -0.0000127300000000, -0.0015587500000000 ] - [ -0.0006107300000000, -0.0001571900000000, -0.0018245600000000 ] - [ -0.0006633300000000, -0.0003452400000000, 0.0012362400000000 ] - [ -0.0007252700000000, -0.0000489600000000, 0.0013055000000000 ] - [ -0.0008400400000000, 0.0003194200000000, 0.0012244400000000 ] - [ -0.0006260300000000, 0.0002457000000000, 0.0012185100000000 ] - [ 0.0012736300000000, -0.0007528000000000, -0.0006592900000000 ] - [ 0.0003660500000000, 0.0000642900000000, -0.0015048000000000 ] - [ 0.0006196800000000, 0.0008188900000000, -0.0016652800000000 ] - [ 0.0008313500000000, 0.0002426300000000, -0.0012237300000000 ] - [ -0.0021211900000000, 0.0021790400000000, -0.0020350500000000 ] - [ -0.0006487800000000, 0.0004437800000000, -0.0020460200000000 ] - [ 0.0051635700000000, -0.0012360400000000, -0.0039156500000000 ] - [ -0.0006516900000000, 0.0001572300000000, -0.0018620100000000 ] - [ 0.0005313200000000, 0.0001364800000000, 0.0020747100000000 ] - [ 0.0022082700000000, 0.0001842600000000, 0.0031146000000000 ] - [ 0.0010586300000000, 0.0005960500000000, 0.0018753700000000 ] - [ 0.0003389400000000, 0.0003626000000000, 0.0016507700000000 ] - [ 0.0009279100000000, -0.0012336600000000, 0.0018009700000000 ] - [ 0.0004801000000000, -0.0002626800000000, 0.0018610200000000 ] - [ 0.0001067200000000, 0.0018385200000000, 0.0019429900000000 ] - [ 0.0005993800000000, -0.0002097800000000, 0.0018957100000000 ] - [ -0.0007252000000000, -0.0001953400000000, 0.0013632300000000 ] - [ 0.0006481900000000, -0.0010083200000000, 0.0031160600000000 ] - [ -0.0005707200000000, -0.0001212200000000, 0.0013946700000000 ] - [ -0.0013998600000000, 0.0015182700000000, 0.0005735700000000 ] - [ -0.0019153300000000, 0.0002193600000000, -0.0006492100000000 ] - [ -0.0012850400000000, -0.0017991000000000, -0.0001737000000000 ] - [ -0.0006440000000000, -0.0033555200000000, 0.0002577300000000 ] - [ -0.0014503000000000, -0.0025677700000000, 0.0001869900000000 ] - [ 0.0036228100000000, -0.0064288100000000, -0.0042110900000000 ] - [ 0.0014610600000000, 0.0021719600000000, 0.0000887000000000 ] - [ -0.0138803800000000, -0.0061332400000000, 0.0217456400000000 ] - [ 0.0014920900000000, 0.0022708300000000, 0.0000983600000000 ] - [ -0.0005684400000000, -0.0025443300000000, -0.0001623300000000 ] - [ 0.0017700200000000, -0.0023000500000000, 0.0001034200000000 ] - [ 0.0017408700000000, -0.0025465600000000, 0.0002100600000000 ] - [ 0.0015870400000000, -0.0022637500000000, -0.0001398700000000 ] - [ -0.0014307000000000, 0.0025791700000000, -0.0000013600000000 ] - [ -0.0022729100000000, 0.0075753500000000, -0.0052587800000000 ] - [ -0.0020028400000000, 0.0019466200000000, 0.0000709200000000 ] - [ -0.0004836100000000, 0.0006528700000000, 0.0012426400000000 ] - [ 0.0005917200000000, 0.0009515300000000, 0.0007873000000000 ] - [ 0.0003811400000000, 0.0003752400000000, 0.0007742600000000 ] - [ 0.0001498600000000, -0.0002644000000000, 0.0008526000000000 ] - [ 0.0004043800000000, 0.0000443500000000, 0.0006595800000000 ] - [ -0.0075230000000000, 0.0962145600000000, -0.0763511300000000 ] - [ 0.0002145800000000, -0.0014381100000000, 0.0012560500000000 ] - [ 0.0001054300000000, -0.0050170700000000, 0.0014296600000000 ] - [ 0.0002124900000000, -0.0015460500000000, 0.0012676600000000 ] - [ 0.0002895300000000, 0.0019407600000000, 0.0013801700000000 ] - [ 0.0002549300000000, 0.0015985300000000, 0.0012703700000000 ] - [ 0.0000653200000000, 0.0012162800000000, 0.0012441600000000 ] - [ 0.0002698400000000, 0.0013722500000000, 0.0011632400000000 ] - [ 0.0010291400000000, 0.0011245600000000, -0.0011301600000000 ] - [ -0.0003694600000000, 0.0015284700000000, -0.0011946600000000 ] - [ -0.0006372300000000, 0.0013642800000000, -0.0016615000000000 ] - [ -0.0000177300000000, 0.0012741600000000, -0.0013173000000000 ] - [ -0.0001939800000000, -0.0014701100000000, -0.0011548200000000 ] - [ -0.0003134800000000, -0.0017129100000000, -0.0016022000000000 ] - [ -0.0003318200000000, -0.0014697800000000, -0.0011248700000000 ] - [ 0.0006702100000000, -0.0017130600000000, -0.0005085300000000 ] - [ 0.0092916800000000, -0.0416396500000000, 0.0539796900000000 ] - [ -0.0003486900000000, 0.0001670500000000, -0.0006532500000000 ] - [ -0.0005317400000000, -0.0006907100000000, -0.0024948600000000 ] - [ -0.0002959700000000, 0.0001071600000000, -0.0006358100000000 ] - [ -0.0000815000000000, -0.0001881600000000, -0.0009173200000000 ] - [ -0.0005040500000000, -0.0006527900000000, -0.0008221100000000 ] - [ -0.0013026600000000, -0.0006562800000000, 0.0001924200000000 ] - [ -0.0002028900000000, -0.0000863000000000, -0.0005495800000000 ] - [ 0.0002058500000000, 0.0039064100000000, 0.0000668700000000 ] - [ 0.0001958800000000, 0.0000693900000000, 0.0009303500000000 ] - [ -0.0001884600000000, -0.0016990500000000, 0.0004650800000000 ] - [ 0.0003902200000000, -0.0003300400000000, 0.0007711400000000 ] - [ -0.0013960000000000, 0.0022289600000000, -0.0011320800000000 ] - [ -0.0010729300000000, -0.0009707900000000, -0.0003653800000000 ] - [ -0.0005733700000000, -0.0027269500000000, 0.0005762900000000 ] - [ -0.0010265000000000, -0.0010961200000000, -0.0003672500000000 ] - [ 0.0011156700000000, -0.0010793200000000, 0.0003965100000000 ] - [ -0.0022182400000000, -0.0050291800000000, 0.0006314000000000 ] - [ 0.0009391300000000, -0.0010189900000000, 0.0003402800000000 ] - [ 0.0078151200000000, -0.0041639700000000, 0.0004304200000000 ] - [ 0.0011233200000000, 0.0008720500000000, 0.0008304000000000 ] - [ 0.0009893500000000, 0.0009025800000000, 0.0005985400000000 ] - [ 0.0009900900000000, 0.0011327100000000, 0.0003936600000000 ] - [ 0.0009193100000000, 0.0011419500000000, 0.0005917700000000 ] - [ -0.0012246000000000, 0.0023400600000000, -0.0015942000000000 ] - [ -0.0010072900000000, 0.0012496900000000, -0.0003980900000000 ] - [ -0.0012599300000000, 0.0004337500000000, 0.0001244300000000 ] - [ -0.0010074400000000, 0.0008829000000000, -0.0004571900000000 ]- atom: 85 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ 0.0011966900000000, -0.0060228100000000, 0.0027357800000000 ] - [ 0.0000640200000000, -0.0018970000000000, 0.0002843400000000 ] - [ 0.0004005700000000, -0.0001787200000000, -0.0002040200000000 ] - [ 0.0000544400000000, -0.0018773700000000, 0.0003129200000000 ] - [ 0.0003648200000000, -0.0019716500000000, -0.0004442100000000 ] - [ -0.0007612100000000, -0.0016466400000000, 0.0001267900000000 ] - [ 0.0003331300000000, -0.0019143200000000, -0.0004411200000000 ] - [ -0.0001754100000000, -0.0019490100000000, 0.0000618600000000 ] - [ -0.0012168000000000, 0.0010734700000000, -0.0008851300000000 ] - [ 0.0001174100000000, 0.0022240000000000, -0.0010231200000000 ] - [ -0.0008456800000000, 0.0029934900000000, 0.0000051400000000 ] - [ 0.0000619200000000, 0.0019285200000000, -0.0008447700000000 ] - [ 0.0002928800000000, 0.0021210000000000, -0.0000787500000000 ] - [ -0.0002586800000000, 0.0019829200000000, 0.0003173500000000 ] - [ 0.0000606300000000, 0.0017303600000000, -0.0003959500000000 ] - [ -0.0002517200000000, 0.0020250600000000, 0.0003322100000000 ] - [ -0.0032265300000000, -0.0017516800000000, 0.0059640000000000 ] - [ -0.0017491100000000, -0.0008433000000000, 0.0021183900000000 ] - [ -0.0045899500000000, -0.0222495000000000, 0.0156106600000000 ] - [ -0.0017222400000000, -0.0008439000000000, 0.0021214200000000 ] - [ 0.0021978600000000, -0.0011147700000000, -0.0026050300000000 ] - [ 0.0009340600000000, -0.0009357400000000, -0.0020567500000000 ] - [ 0.0021214500000000, -0.0009944700000000, -0.0025369000000000 ] - [ 0.0013790100000000, -0.0007155300000000, -0.0018882900000000 ] - [ 0.0011489600000000, 0.0003564500000000, -0.0014460200000000 ] - [ 0.0030123000000000, 0.0010133200000000, -0.0030521300000000 ] - [ 0.0006349200000000, 0.0004124500000000, -0.0010966500000000 ] - [ 0.0021490100000000, 0.0010490700000000, -0.0026682700000000 ] - [ -0.0012788500000000, 0.0006510800000000, 0.0014408500000000 ] - [ -0.0020922600000000, 0.0009168100000000, 0.0022455600000000 ] - [ -0.0014291000000000, 0.0006534800000000, 0.0016433400000000 ] - [ -0.0020560200000000, 0.0009741300000000, 0.0023368900000000 ] - [ -0.0002961400000000, -0.0026387600000000, -0.0025982600000000 ] - [ 0.0006752400000000, -0.0001432700000000, -0.0014540400000000 ] - [ 0.0004850900000000, 0.0007098300000000, -0.0038528100000000 ] - [ 0.0006971600000000, -0.0001928200000000, -0.0014530700000000 ] - [ -0.0010290200000000, -0.0003206400000000, -0.0014876400000000 ] - [ -0.0008268900000000, -0.0003933500000000, -0.0020317200000000 ] - [ -0.0004574100000000, -0.0001299600000000, -0.0018725100000000 ] - [ -0.0007408200000000, -0.0003808900000000, -0.0020467800000000 ] - [ -0.0011854300000000, -0.0002361800000000, 0.0008069000000000 ] - [ -0.0006264300000000, 0.0000167400000000, 0.0006836000000000 ] - [ -0.0016493700000000, 0.0001145100000000, 0.0007006400000000 ] - [ -0.0005922700000000, -0.0002658500000000, 0.0007506700000000 ] - [ 0.0007996600000000, 0.0002295500000000, -0.0016413900000000 ] - [ 0.0005393000000000, 0.0001019200000000, -0.0013729300000000 ] - [ 0.0007541900000000, -0.0000113800000000, -0.0017360400000000 ] - [ 0.0006981300000000, 0.0002319800000000, -0.0012613600000000 ] - [ 0.0009922200000000, -0.0023262800000000, -0.0012164100000000 ] - [ -0.0005959800000000, 0.0001731600000000, -0.0017887500000000 ] - [ 0.0019386000000000, 0.0004779000000000, -0.0024904600000000 ] - [ -0.0005983400000000, 0.0002205400000000, -0.0018434600000000 ] - [ 0.0012564700000000, 0.0002552700000000, 0.0018240200000000 ] - [ 0.0003894600000000, 0.0001084000000000, 0.0019384200000000 ] - [ 0.0011073700000000, 0.0003933600000000, 0.0018730800000000 ] - [ 0.0004037900000000, 0.0002195300000000, 0.0020274300000000 ] - [ 0.0001240900000000, -0.0009829300000000, 0.0014482900000000 ] - [ 0.0008727800000000, -0.0002114800000000, 0.0015967400000000 ] - [ -0.0019825200000000, 0.0065896200000000, -0.0030282600000000 ] - [ 0.0006620000000000, -0.0002471600000000, 0.0017106000000000 ] - [ -0.0005125600000000, -0.0002143400000000, 0.0014839700000000 ] - [ -0.0004986400000000, -0.0003421500000000, 0.0029206200000000 ] - [ -0.0005203200000000, -0.0001217100000000, 0.0013802500000000 ] - [ -0.0012452200000000, -0.0005478600000000, 0.0022070000000000 ] - [ 0.0007667500000000, -0.0011229700000000, 0.0003191400000000 ] - [ -0.0017929300000000, -0.0027104400000000, 0.0013269000000000 ] - [ 0.0032062900000000, -0.0037030600000000, -0.0005877800000000 ] - [ -0.0015148000000000, -0.0022374500000000, 0.0008406800000000 ] - [ 0.0026325700000000, 0.0159277700000000, -0.0014398000000000 ] - [ 0.0013207700000000, 0.0021751000000000, 0.0001862200000000 ] - [ -0.0042519600000000, -0.0079909900000000, 0.0098563000000000 ] - [ 0.0013571200000000, 0.0021451100000000, 0.0001883200000000 ] - [ 0.0007708100000000, -0.0022945800000000, 0.0018009500000000 ] - [ 0.0019147100000000, -0.0022664000000000, -0.0001454000000000 ] - [ 0.0010605900000000, -0.0018015600000000, 0.0008739500000000 ] - [ 0.0018410000000000, -0.0022901500000000, -0.0001189500000000 ] - [ -0.0024104300000000, 0.0022187500000000, 0.0001562800000000 ] - [ 0.0009949300000000, 0.0025135800000000, 0.0003788600000000 ] - [ -0.0021683800000000, 0.0021430500000000, 0.0001847900000000 ] - [ -0.0011018000000000, 0.0021364900000000, -0.0008108900000000 ] - [ 0.0001876600000000, 0.0002179800000000, 0.0014273400000000 ] - [ 0.0004150700000000, 0.0001973200000000, 0.0009870000000000 ] - [ -0.0003668700000000, -0.0002836600000000, 0.0015472100000000 ] - [ 0.0004403500000000, 0.0002046000000000, 0.0009191500000000 ] - [ 0.0023538900000000, 0.0602979200000000, -0.0701330600000000 ] - [ 0.0001098800000000, -0.0014952000000000, 0.0012674700000000 ] - [ 0.0004875700000000, -0.0017018300000000, 0.0004724400000000 ] - [ 0.0001327900000000, -0.0015058200000000, 0.0012408500000000 ] - [ -0.0000331100000000, 0.0015596000000000, 0.0016164800000000 ] - [ 0.0004426200000000, 0.0014851600000000, 0.0013519000000000 ] - [ -0.0000415000000000, 0.0015655600000000, 0.0015106000000000 ] - [ 0.0004860300000000, 0.0013871100000000, 0.0013727300000000 ] - [ 0.0001114500000000, 0.0020547500000000, -0.0018813100000000 ] - [ -0.0005056800000000, 0.0013596000000000, -0.0011678500000000 ] - [ -0.0002154300000000, 0.0016137500000000, -0.0019846200000000 ] - [ -0.0004070800000000, 0.0016539700000000, -0.0011596700000000 ] - [ -0.0002404100000000, -0.0013210700000000, -0.0010231300000000 ] - [ 0.0003479900000000, -0.0013360700000000, -0.0009232500000000 ] - [ -0.0003185500000000, -0.0014196800000000, -0.0010728700000000 ] - [ 0.0004746600000000, -0.0017342200000000, -0.0008427100000000 ] - [ 0.0080408300000000, -0.0410572200000000, 0.0481662700000000 ] - [ -0.0003360400000000, 0.0001568200000000, -0.0005395600000000 ] - [ -0.0004551100000000, 0.0009919400000000, -0.0014304000000000 ] - [ -0.0003784900000000, 0.0002000800000000, -0.0005437700000000 ] - [ -0.0009196500000000, -0.0000750800000000, -0.0002081400000000 ] - [ -0.0002511200000000, -0.0000880700000000, -0.0007053700000000 ] - [ -0.0009998400000000, -0.0005183300000000, -0.0000357000000000 ] - [ -0.0002301400000000, -0.0002045200000000, -0.0006856600000000 ] - [ -0.0069246100000000, -0.0004920300000000, -0.0010185100000000 ] - [ 0.0003644600000000, -0.0001760600000000, 0.0005002600000000 ] - [ -0.0001642700000000, 0.0002515800000000, 0.0000044300000000 ] - [ 0.0003810500000000, -0.0001395500000000, 0.0004579800000000 ] - [ -0.0007092400000000, -0.0016852300000000, 0.0028247400000000 ] - [ -0.0011060700000000, -0.0009931500000000, -0.0003250000000000 ] - [ -0.0010271900000000, -0.0006106800000000, 0.0001975500000000 ] - [ -0.0010616200000000, -0.0010745500000000, -0.0003305000000000 ] - [ 0.0010452000000000, -0.0010419000000000, 0.0003207500000000 ] - [ 0.0006845600000000, -0.0014867900000000, -0.0010674900000000 ] - [ 0.0008963000000000, -0.0010802500000000, 0.0003914500000000 ] - [ 0.0040299400000000, -0.0004295100000000, -0.0022545400000000 ] - [ 0.0012032300000000, 0.0010820500000000, 0.0010105300000000 ] - [ 0.0005703400000000, 0.0013175800000000, 0.0010375900000000 ] - [ 0.0011028200000000, 0.0011509600000000, 0.0006912600000000 ] - [ 0.0008206600000000, 0.0010855100000000, 0.0009162400000000 ] - [ -0.0020710000000000, 0.0009281800000000, 0.0012258200000000 ] - [ -0.0008894200000000, 0.0011041000000000, -0.0005003100000000 ] - [ -0.0010599500000000, 0.0009688500000000, -0.0003296300000000 ] - [ -0.0009508800000000, 0.0009387600000000, -0.0004713200000000 ]- atom: 85 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ -0.0011997100000000, 0.0020584300000000, -0.0022365600000000 ] - [ -0.0001391200000000, -0.0020008700000000, 0.0004506100000000 ] - [ -0.0004524200000000, -0.0036758800000000, 0.0009042500000000 ] - [ -0.0001295200000000, -0.0020172600000000, 0.0004218300000000 ] - [ -0.0002957400000000, -0.0019246600000000, -0.0002839400000000 ] - [ 0.0008280500000000, -0.0022385200000000, -0.0008550200000000 ] - [ -0.0002642800000000, -0.0019838300000000, -0.0002869700000000 ] - [ 0.0002476900000000, -0.0019526800000000, -0.0007911200000000 ] - [ 0.0013064900000000, 0.0028361500000000, 0.0001556000000000 ] - [ -0.0000403200000000, 0.0016728100000000, 0.0002911200000000 ] - [ 0.0009309000000000, 0.0008888800000000, -0.0007395300000000 ] - [ 0.0000153100000000, 0.0019678500000000, 0.0001107500000000 ] - [ -0.0003682200000000, 0.0017757600000000, 0.0008080900000000 ] - [ 0.0001899700000000, 0.0019150800000000, 0.0004120400000000 ] - [ -0.0001346600000000, 0.0021654500000000, 0.0011176600000000 ] - [ 0.0001828800000000, 0.0018699100000000, 0.0003968200000000 ] - [ -0.0004633000000000, -0.0000424600000000, -0.0015142200000000 ] - [ -0.0019493200000000, -0.0009659900000000, 0.0023578600000000 ] - [ 0.0008286500000000, 0.0210065700000000, -0.0111999700000000 ] - [ -0.0019780700000000, -0.0009659800000000, 0.0023575700000000 ] - [ 0.0015009600000000, -0.0006936100000000, -0.0018709600000000 ] - [ 0.0027732700000000, -0.0008733600000000, -0.0024252400000000 ] - [ 0.0015775100000000, -0.0008136600000000, -0.0019377300000000 ] - [ 0.0023208500000000, -0.0010933000000000, -0.0025883700000000 ] - [ 0.0025497800000000, 0.0014533500000000, -0.0030314400000000 ] - [ 0.0007045200000000, 0.0007949600000000, -0.0014338000000000 ] - [ 0.0030727100000000, 0.0013976100000000, -0.0033842300000000 ] - [ 0.0015492100000000, 0.0007602300000000, -0.0018091300000000 ] - [ -0.0024312800000000, 0.0011589100000000, 0.0030398200000000 ] - [ -0.0016051500000000, 0.0008928600000000, 0.0022302600000000 ] - [ -0.0022712900000000, 0.0011545100000000, 0.0028323100000000 ] - [ -0.0016424500000000, 0.0008345000000000, 0.0021399900000000 ] - [ 0.0016462500000000, 0.0023920500000000, -0.0000754100000000 ] - [ 0.0006691800000000, -0.0001330300000000, -0.0012312000000000 ] - [ 0.0008579800000000, -0.0010099800000000, 0.0011446700000000 ] - [ 0.0006450300000000, -0.0000844700000000, -0.0012357200000000 ] - [ -0.0002476700000000, -0.0001842800000000, -0.0022714200000000 ] - [ -0.0004169600000000, -0.0001282900000000, -0.0017599600000000 ] - [ -0.0007952700000000, -0.0003962400000000, -0.0019190600000000 ] - [ -0.0005010800000000, -0.0001405500000000, -0.0017448700000000 ] - [ -0.0001602700000000, 0.0005159800000000, 0.0018801400000000 ] - [ -0.0007161600000000, 0.0002600000000000, 0.0020041500000000 ] - [ 0.0003142600000000, 0.0001645900000000, 0.0019933000000000 ] - [ -0.0007512500000000, 0.0005437700000000, 0.0019371100000000 ] - [ 0.0005335600000000, 0.0000473600000000, -0.0010486800000000 ] - [ 0.0008046100000000, 0.0001756700000000, -0.0013147500000000 ] - [ 0.0005880900000000, 0.0002805200000000, -0.0009516500000000 ] - [ 0.0006457300000000, 0.0000443200000000, -0.0014266100000000 ] - [ -0.0022542400000000, 0.0028807200000000, -0.0025811000000000 ] - [ -0.0006485100000000, 0.0003470300000000, -0.0020003600000000 ] - [ -0.0031669300000000, 0.0000357400000000, -0.0013171000000000 ] - [ -0.0006449100000000, 0.0003009600000000, -0.0019473500000000 ] - [ -0.0000165800000000, 0.0002649300000000, 0.0019674200000000 ] - [ 0.0008463300000000, 0.0004131400000000, 0.0018441000000000 ] - [ 0.0001379800000000, 0.0001291100000000, 0.0019184700000000 ] - [ 0.0008406500000000, 0.0003024200000000, 0.0017660700000000 ] - [ 0.0011127000000000, 0.0004610600000000, 0.0023393800000000 ] - [ 0.0003779300000000, -0.0003110700000000, 0.0021927700000000 ] - [ 0.0032698600000000, -0.0071676400000000, 0.0068367600000000 ] - [ 0.0005856900000000, -0.0002753100000000, 0.0020812900000000 ] - [ -0.0008295500000000, -0.0000625900000000, 0.0012043400000000 ] - [ -0.0008070100000000, 0.0000753900000000, -0.0002020300000000 ] - [ -0.0008224000000000, -0.0001558300000000, 0.0013076800000000 ] - [ -0.0001030400000000, 0.0002655400000000, 0.0004886200000000 ] - [ -0.0036709400000000, -0.0033489400000000, -0.0003150400000000 ] - [ -0.0011368900000000, -0.0017540500000000, -0.0013153700000000 ] - [ -0.0061647600000000, -0.0007531500000000, 0.0005908500000000 ] - [ -0.0014107700000000, -0.0022202900000000, -0.0008410300000000 ] - [ 0.0002813100000000, -0.0116413300000000, 0.0014426900000000 ] - [ 0.0016007700000000, 0.0022840000000000, -0.0001886500000000 ] - [ 0.0070955300000000, 0.0125536900000000, -0.0097692600000000 ] - [ 0.0015655700000000, 0.0023136100000000, -0.0001904700000000 ] - [ 0.0021734400000000, -0.0021635400000000, -0.0017903300000000 ] - [ 0.0010045800000000, -0.0021923700000000, 0.0001454700000000 ] - [ 0.0018684000000000, -0.0026505000000000, -0.0008720800000000 ] - [ 0.0010782800000000, -0.0021675800000000, 0.0001178700000000 ] - [ -0.0005075400000000, 0.0022415100000000, -0.0001550800000000 ] - [ -0.0039180700000000, 0.0019242500000000, -0.0003278500000000 ] - [ -0.0007533100000000, 0.0023158900000000, -0.0001855300000000 ] - [ -0.0018249300000000, 0.0023244200000000, 0.0008087500000000 ] - [ 0.0005391500000000, 0.0000946100000000, -0.0000665000000000 ] - [ 0.0003132800000000, 0.0001242100000000, 0.0003701200000000 ] - [ 0.0011034800000000, 0.0006100900000000, -0.0001961800000000 ] - [ 0.0002891700000000, 0.0001169500000000, 0.0004373700000000 ] - [ -0.0025472400000000, -0.0627365800000000, 0.0718929100000000 ] - [ 0.0003013200000000, -0.0014589600000000, 0.0011908700000000 ] - [ -0.0000743900000000, -0.0012639100000000, 0.0019861100000000 ] - [ 0.0002782400000000, -0.0014479500000000, 0.0012173200000000 ] - [ 0.0004470400000000, 0.0013923400000000, 0.0008427900000000 ] - [ -0.0000313900000000, 0.0014684100000000, 0.0011071400000000 ] - [ 0.0004544400000000, 0.0013891800000000, 0.0009475700000000 ] - [ -0.0000762700000000, 0.0015678000000000, 0.0010855500000000 ] - [ -0.0005339100000000, 0.0008919200000000, -0.0005729700000000 ] - [ 0.0000944200000000, 0.0015928800000000, -0.0012912800000000 ] - [ -0.0001978300000000, 0.0013416000000000, -0.0004721800000000 ] - [ -0.0000051700000000, 0.0013046100000000, -0.0012998500000000 ] - [ -0.0001719900000000, -0.0016342100000000, -0.0014374600000000 ] - [ -0.0007642200000000, -0.0016178000000000, -0.0015379800000000 ] - [ -0.0000927300000000, -0.0015340000000000, -0.0013876000000000 ] - [ -0.0008862600000000, -0.0012195000000000, -0.0016148100000000 ] - [ -0.0083614900000000, 0.0403832900000000, -0.0486175300000000 ] - [ -0.0003955000000000, 0.0001649300000000, -0.0008183500000000 ] - [ -0.0002731300000000, -0.0006617100000000, 0.0000667600000000 ] - [ -0.0003528000000000, 0.0001234500000000, -0.0008128000000000 ] - [ 0.0001937600000000, -0.0002475000000000, -0.0011527200000000 ] - [ -0.0004785900000000, -0.0002306200000000, -0.0006515500000000 ] - [ 0.0002689000000000, 0.0001969600000000, -0.0013201500000000 ] - [ -0.0004998600000000, -0.0001186200000000, -0.0006722600000000 ] - [ 0.0077979500000000, 0.0001962600000000, 0.0023868900000000 ] - [ 0.0003664700000000, -0.0001474400000000, 0.0008533400000000 ] - [ 0.0008920000000000, -0.0005852500000000, 0.0013547500000000 ] - [ 0.0003491200000000, -0.0001814100000000, 0.0008957200000000 ] - [ -0.0013336800000000, -0.0003923700000000, -0.0037082700000000 ] - [ -0.0009322900000000, -0.0011035100000000, -0.0005274900000000 ] - [ -0.0010075500000000, -0.0014992300000000, -0.0010421300000000 ] - [ -0.0009773700000000, -0.0010219500000000, -0.0005221900000000 ] - [ 0.0009912000000000, -0.0010540600000000, 0.0005317300000000 ] - [ 0.0013620500000000, -0.0005881400000000, 0.0019110900000000 ] - [ 0.0011421700000000, -0.0010158700000000, 0.0004596400000000 ] - [ -0.0019370600000000, -0.0016705500000000, 0.0030722800000000 ] - [ 0.0008347700000000, 0.0010126600000000, -0.0001627300000000 ] - [ 0.0014716700000000, 0.0007762900000000, -0.0001883100000000 ] - [ 0.0009359700000000, 0.0009476500000000, 0.0001581200000000 ] - [ 0.0012175600000000, 0.0010129400000000, -0.0000653800000000 ] - [ 0.0000129900000000, 0.0011626500000000, -0.0020464900000000 ] - [ -0.0011502900000000, 0.0009917100000000, -0.0003507200000000 ] - [ -0.0009756000000000, 0.0011311500000000, -0.0005251100000000 ] - [ -0.0010890500000000, 0.0011581800000000, -0.0003793900000000 ]- atom: 113 displacement: [ 0.0099999981337091, 0.0000000000000000, -0.0000061094855881 ] forces: - [ 0.0017902400000000, 0.0003901400000000, 0.0001409300000000 ] - [ -0.0001979700000000, -0.0019685900000000, 0.0003746900000000 ] - [ 0.0005226100000000, -0.0007314600000000, 0.0014954700000000 ] - [ -0.0001494000000000, -0.0019068900000000, 0.0003604900000000 ] - [ -0.0003349900000000, -0.0019150200000000, -0.0006405900000000 ] - [ -0.0011097000000000, -0.0001679300000000, 0.0008009600000000 ] - [ -0.0001385800000000, -0.0020014000000000, -0.0004597200000000 ] - [ -0.0000849500000000, -0.0024418900000000, -0.0002208100000000 ] - [ 0.0000209100000000, 0.0019409400000000, -0.0005101300000000 ] - [ -0.0001778900000000, 0.0005489200000000, 0.0017552500000000 ] - [ 0.0000359800000000, 0.0019770400000000, -0.0004854100000000 ] - [ 0.0003136500000000, 0.0023671700000000, 0.0000039200000000 ] - [ -0.0001781100000000, 0.0019747100000000, 0.0006476400000000 ] - [ -0.0000929200000000, 0.0018113900000000, 0.0001277400000000 ] - [ -0.0002642500000000, 0.0016724900000000, 0.0011223700000000 ] - [ -0.0003750400000000, 0.0022072900000000, -0.0000833100000000 ] - [ -0.0010349200000000, 0.0004747000000000, 0.0013696800000000 ] - [ -0.0020039900000000, -0.0009186200000000, 0.0023057300000000 ] - [ -0.0013972500000000, -0.0008284500000000, 0.0027437000000000 ] - [ -0.0020541300000000, -0.0009528900000000, 0.0023120300000000 ] - [ 0.0014749200000000, -0.0008027400000000, -0.0020736900000000 ] - [ 0.0047459600000000, -0.0012441100000000, -0.0019863900000000 ] - [ 0.0016513100000000, -0.0009454800000000, -0.0022169100000000 ] - [ 0.0019663400000000, -0.0005659800000000, -0.0018845100000000 ] - [ 0.0018048700000000, 0.0009064200000000, -0.0024012300000000 ] - [ 0.0017127100000000, 0.0003914200000000, -0.0016981000000000 ] - [ 0.0018652400000000, 0.0010423900000000, -0.0024504700000000 ] - [ 0.0017428800000000, 0.0007210300000000, -0.0015506400000000 ] - [ -0.0007986900000000, 0.0010685500000000, 0.0015481100000000 ] - [ -0.0019828000000000, 0.0007743200000000, 0.0019642800000000 ] - [ -0.0019405300000000, 0.0008242400000000, 0.0025124600000000 ] - [ -0.0019070700000000, 0.0008470900000000, 0.0019930200000000 ] - [ 0.0014688300000000, 0.0006932300000000, -0.0014429100000000 ] - [ 0.0005227500000000, -0.0001493000000000, -0.0014091400000000 ] - [ 0.0083553400000000, -0.0167026000000000, -0.0071326200000000 ] - [ 0.0004145800000000, -0.0001388500000000, -0.0014826000000000 ] - [ -0.0004354300000000, -0.0001892700000000, -0.0018817100000000 ] - [ -0.0007860700000000, -0.0007797800000000, -0.0024755500000000 ] - [ -0.0007112900000000, -0.0003666300000000, -0.0018148800000000 ] - [ -0.0007671100000000, -0.0001607000000000, -0.0021526800000000 ] - [ -0.0009560000000000, 0.0001162800000000, 0.0010748600000000 ] - [ -0.0005808200000000, 0.0000616900000000, 0.0010565600000000 ] - [ -0.0008226200000000, 0.0001022700000000, 0.0011576500000000 ] - [ -0.0025154500000000, 0.0030091000000000, 0.0027767300000000 ] - [ 0.0006579200000000, 0.0000037600000000, -0.0009870500000000 ] - [ 0.0004456200000000, 0.0002301800000000, -0.0017514300000000 ] - [ 0.0007026300000000, -0.0001157500000000, -0.0008754000000000 ] - [ 0.0005225300000000, 0.0003398100000000, -0.0017307500000000 ] - [ -0.0006889100000000, 0.0008288500000000, -0.0019954800000000 ] - [ -0.0008664400000000, 0.0001846800000000, -0.0017658700000000 ] - [ 0.0005204100000000, -0.0011346900000000, -0.0024956700000000 ] - [ -0.0010354800000000, 0.0003380300000000, -0.0017491700000000 ] - [ -0.0001085300000000, 0.0003470900000000, 0.0017461900000000 ] - [ -0.0025495800000000, 0.0000622700000000, 0.0035657600000000 ] - [ 0.0002866500000000, -0.0001470600000000, 0.0014984900000000 ] - [ 0.0004799700000000, 0.0003406400000000, 0.0020813600000000 ] - [ 0.0003943900000000, -0.0002733700000000, 0.0019790600000000 ] - [ 0.0014787600000000, -0.0005301700000000, 0.0016232600000000 ] - [ 0.0005331200000000, -0.0002683400000000, 0.0019151900000000 ] - [ 0.0012461700000000, -0.0000866500000000, 0.0019684700000000 ] - [ -0.0009934600000000, -0.0000029500000000, 0.0009626900000000 ] - [ -0.0005956100000000, -0.0008442300000000, 0.0046687000000000 ] - [ -0.0008456300000000, -0.0000831200000000, 0.0011296600000000 ] - [ -0.0004439700000000, -0.0001978100000000, 0.0017691200000000 ] - [ -0.0012292100000000, -0.0021971800000000, 0.0002912400000000 ] - [ -0.0020606900000000, -0.0004671600000000, -0.0008133700000000 ] - [ -0.0014212200000000, -0.0022153600000000, 0.0003075600000000 ] - [ -0.0026903500000000, -0.0030070800000000, -0.0020473200000000 ] - [ 0.0002097000000000, -0.0014452100000000, -0.0004025600000000 ] - [ 0.0018196100000000, 0.0022714400000000, -0.0000020000000000 ] - [ -0.0022431200000000, 0.0041133700000000, -0.0020077200000000 ] - [ 0.0019809600000000, 0.0021727800000000, 0.0000341300000000 ] - [ 0.0017792300000000, -0.0021376200000000, -0.0002135600000000 ] - [ 0.0018878300000000, -0.0020889100000000, 0.0006010800000000 ] - [ 0.0015929000000000, -0.0018705900000000, -0.0005745900000000 ] - [ 0.0016360200000000, -0.0026535700000000, 0.0004702700000000 ] - [ -0.0003905200000000, 0.0023006200000000, 0.0001844800000000 ] - [ 0.0066068800000000, -0.0021875100000000, -0.0111117300000000 ] - [ -0.0008453000000000, 0.0023198800000000, 0.0001480900000000 ] - [ -0.0013889900000000, 0.0024551200000000, -0.0003725400000000 ] - [ 0.0003363300000000, 0.0000275600000000, 0.0004640900000000 ] - [ 0.0002536400000000, 0.0004040600000000, 0.0022436300000000 ] - [ 0.0004233900000000, 0.0002045100000000, 0.0006270900000000 ] - [ 0.0006807700000000, 0.0000592200000000, 0.0011694900000000 ] - [ -0.0006973100000000, -0.0010974000000000, 0.0010158800000000 ] - [ 0.0003780500000000, -0.0014233300000000, 0.0012359300000000 ] - [ 0.0000488400000000, -0.0019220300000000, 0.0011131000000000 ] - [ 0.0002988300000000, -0.0014702600000000, 0.0012387800000000 ] - [ 0.0008078400000000, 0.0012782400000000, 0.0003649700000000 ] - [ 0.0005009500000000, 0.0014898100000000, 0.0015702100000000 ] - [ 0.0006246200000000, 0.0012376200000000, 0.0014456500000000 ] - [ 0.0003881500000000, 0.0014896800000000, 0.0014261300000000 ] - [ -0.0001181300000000, 0.0013728900000000, -0.0009574100000000 ] - [ -0.0001115200000000, 0.0015077200000000, -0.0017023400000000 ] - [ -0.0000983100000000, 0.0015068900000000, -0.0010642000000000 ] - [ -0.0001703300000000, 0.0015777700000000, -0.0014412300000000 ] - [ -0.0000376100000000, -0.0015582700000000, -0.0012683300000000 ] - [ -0.0007121600000000, 0.0053050600000000, 0.0019552500000000 ] - [ -0.0000407800000000, -0.0013799600000000, -0.0010914100000000 ] - [ 0.0013524000000000, -0.0046769600000000, -0.0006393100000000 ] - [ -0.0002899100000000, 0.0001458600000000, -0.0007431900000000 ] - [ -0.0008169300000000, 0.0001478300000000, -0.0008310600000000 ] - [ -0.0003216600000000, 0.0001991100000000, -0.0007309000000000 ] - [ -0.0005415900000000, 0.0001408400000000, -0.0006464700000000 ] - [ -0.0000969500000000, -0.0007653000000000, -0.0007463800000000 ] - [ 0.0003564800000000, 0.0007935100000000, -0.0003378700000000 ] - [ 0.0002053100000000, 0.0007555900000000, 0.0001088200000000 ] - [ 0.0001096000000000, -0.0005240000000000, -0.0006098900000000 ] - [ 0.0011168700000000, -0.0000884100000000, 0.0022555600000000 ] - [ 0.0009010600000000, -0.0004307500000000, 0.0000079500000000 ] - [ 0.0001489200000000, -0.0003914600000000, 0.0008178000000000 ] - [ 0.0004751900000000, -0.0001609100000000, 0.0004580500000000 ] - [ -0.0273590900000000, 0.0261332500000000, 0.0255445900000000 ] - [ -0.0007961500000000, -0.0010839000000000, -0.0004285800000000 ] - [ -0.0011428000000000, -0.0013983700000000, -0.0002298500000000 ] - [ -0.0009083000000000, -0.0010501600000000, -0.0004536200000000 ] - [ 0.0010795000000000, -0.0011530500000000, 0.0005905200000000 ] - [ 0.0009274200000000, -0.0000982900000000, -0.0002088500000000 ] - [ 0.0010796000000000, -0.0010202800000000, 0.0006371800000000 ] - [ 0.0009305700000000, -0.0014151500000000, -0.0003395600000000 ] - [ 0.0011456100000000, 0.0010374200000000, 0.0004622500000000 ] - [ 0.0106592500000000, -0.0148214800000000, -0.0186192000000000 ] - [ 0.0011756900000000, 0.0010036400000000, 0.0004625400000000 ] - [ 0.0006101200000000, 0.0014737000000000, 0.0005713300000000 ] - [ -0.0009313200000000, 0.0010573800000000, -0.0008245200000000 ] - [ -0.0009661900000000, 0.0010789900000000, -0.0001136200000000 ] - [ -0.0008455300000000, 0.0011153800000000, -0.0007989000000000 ] - [ -0.0010079100000000, 0.0009877100000000, -0.0001989100000000 ]- atom: 113 displacement: [ -0.0099999981337091, 0.0000000000000000, 0.0000061094855881 ] forces: - [ -0.0018687100000000, -0.0042861800000000, 0.0005580600000000 ] - [ 0.0001222700000000, -0.0019301800000000, 0.0003581200000000 ] - [ -0.0005727500000000, -0.0031112100000000, -0.0007289300000000 ] - [ 0.0000737700000000, -0.0019858500000000, 0.0003721700000000 ] - [ 0.0004037100000000, -0.0019809200000000, -0.0000910100000000 ] - [ 0.0011916900000000, -0.0037533800000000, -0.0015444300000000 ] - [ 0.0002107700000000, -0.0018966400000000, -0.0002678800000000 ] - [ 0.0001560000000000, -0.0014452600000000, -0.0005104100000000 ] - [ 0.0000561800000000, 0.0019555900000000, -0.0002192400000000 ] - [ 0.0002489200000000, 0.0033498400000000, -0.0024916200000000 ] - [ 0.0000412200000000, 0.0019176700000000, -0.0002435900000000 ] - [ -0.0002414100000000, 0.0015226600000000, -0.0007472900000000 ] - [ 0.0001085600000000, 0.0019221800000000, 0.0000779800000000 ] - [ 0.0000237200000000, 0.0020867300000000, 0.0006043000000000 ] - [ 0.0001909900000000, 0.0022173800000000, -0.0003879300000000 ] - [ 0.0003078400000000, 0.0016876500000000, 0.0008152600000000 ] - [ -0.0026746100000000, -0.0022925100000000, 0.0031132400000000 ] - [ -0.0016923200000000, -0.0008890100000000, 0.0021673100000000 ] - [ -0.0023111200000000, -0.0009892100000000, 0.0017770500000000 ] - [ -0.0016461600000000, -0.0008578000000000, 0.0021666000000000 ] - [ 0.0022243800000000, -0.0010052700000000, -0.0024017500000000 ] - [ -0.0014377200000000, -0.0006473600000000, -0.0024225400000000 ] - [ 0.0020501300000000, -0.0008649100000000, -0.0022608100000000 ] - [ 0.0017282800000000, -0.0012425800000000, -0.0026003000000000 ] - [ 0.0018940000000000, 0.0009008800000000, -0.0020708200000000 ] - [ 0.0019860600000000, 0.0014173500000000, -0.0027808800000000 ] - [ 0.0018349100000000, 0.0007656500000000, -0.0020229100000000 ] - [ 0.0019576700000000, 0.0010912300000000, -0.0029321300000000 ] - [ -0.0028829500000000, 0.0007387100000000, 0.0029139600000000 ] - [ -0.0017151500000000, 0.0010354000000000, 0.0025146400000000 ] - [ -0.0017571900000000, 0.0009787900000000, 0.0019628100000000 ] - [ -0.0017913300000000, 0.0009625000000000, 0.0024848200000000 ] - [ -0.0001350200000000, -0.0009719400000000, -0.0012582000000000 ] - [ 0.0008214800000000, -0.0001269300000000, -0.0012773500000000 ] - [ -0.0068096200000000, 0.0165580100000000, 0.0045273200000000 ] - [ 0.0009269100000000, -0.0001398000000000, -0.0012083500000000 ] - [ -0.0008077500000000, -0.0003303100000000, -0.0019094400000000 ] - [ -0.0004583700000000, 0.0002591900000000, -0.0013133300000000 ] - [ -0.0005360800000000, -0.0001571200000000, -0.0019758200000000 ] - [ -0.0004738400000000, -0.0003613500000000, -0.0016359300000000 ] - [ -0.0003841900000000, 0.0001621200000000, 0.0016171800000000 ] - [ -0.0007675100000000, 0.0002176800000000, 0.0016201100000000 ] - [ -0.0005169300000000, 0.0001770200000000, 0.0015360500000000 ] - [ 0.0011688300000000, -0.0027945900000000, -0.0001087300000000 ] - [ 0.0006837700000000, 0.0002746200000000, -0.0017050800000000 ] - [ 0.0009017800000000, 0.0000456900000000, -0.0009295700000000 ] - [ 0.0006406400000000, 0.0003924200000000, -0.0018145800000000 ] - [ 0.0008236000000000, -0.0000638300000000, -0.0009529100000000 ] - [ -0.0005487900000000, -0.0003172500000000, -0.0017968800000000 ] - [ -0.0003794000000000, 0.0003396200000000, -0.0020273400000000 ] - [ -0.0017227900000000, 0.0016425800000000, -0.0012880400000000 ] - [ -0.0002035600000000, 0.0001818100000000, -0.0020430300000000 ] - [ 0.0013539000000000, 0.0001783000000000, 0.0020447500000000 ] - [ 0.0038226100000000, 0.0004596500000000, 0.0002091100000000 ] - [ 0.0009609400000000, 0.0006666800000000, 0.0022894200000000 ] - [ 0.0007623100000000, 0.0001802400000000, 0.0017087000000000 ] - [ 0.0008502300000000, -0.0002499500000000, 0.0018167900000000 ] - [ -0.0002410500000000, 0.0000079000000000, 0.0021722500000000 ] - [ 0.0007120700000000, -0.0002543800000000, 0.0018788900000000 ] - [ -0.0000079400000000, -0.0004348700000000, 0.0018234900000000 ] - [ -0.0003507400000000, -0.0002731500000000, 0.0017220700000000 ] - [ -0.0007494100000000, 0.0005731600000000, -0.0020226100000000 ] - [ -0.0004973500000000, -0.0001944400000000, 0.0015570700000000 ] - [ -0.0009055100000000, -0.0000771600000000, 0.0009149300000000 ] - [ -0.0016927300000000, -0.0022604900000000, -0.0002965900000000 ] - [ -0.0008549400000000, -0.0039868600000000, 0.0008228000000000 ] - [ -0.0015025300000000, -0.0022407100000000, -0.0003128500000000 ] - [ -0.0002237400000000, -0.0014527200000000, 0.0020675100000000 ] - [ 0.0027306600000000, 0.0059643500000000, 0.0003992200000000 ] - [ 0.0010985100000000, 0.0021805200000000, 0.0000012100000000 ] - [ 0.0050463800000000, 0.0002923300000000, 0.0018294000000000 ] - [ 0.0009368900000000, 0.0022833900000000, -0.0000349600000000 ] - [ 0.0011436200000000, -0.0023219600000000, 0.0002189700000000 ] - [ 0.0010309400000000, -0.0023693400000000, -0.0006099800000000 ] - [ 0.0013308100000000, -0.0025789000000000, 0.0005771200000000 ] - [ 0.0012828300000000, -0.0018015500000000, -0.0004758000000000 ] - [ -0.0025290600000000, 0.0021574200000000, -0.0001812100000000 ] - [ -0.0096470000000000, 0.0067127400000000, 0.0112708500000000 ] - [ -0.0020793400000000, 0.0021404100000000, -0.0001461100000000 ] - [ -0.0015275000000000, 0.0019949600000000, 0.0003763500000000 ] - [ 0.0003923400000000, 0.0002912800000000, 0.0008897900000000 ] - [ 0.0004727400000000, -0.0000820500000000, -0.0009083100000000 ] - [ 0.0003072000000000, 0.0001184500000000, 0.0007290900000000 ] - [ 0.0000434100000000, 0.0002609500000000, 0.0001784000000000 ] - [ 0.0011233800000000, -0.0018466300000000, 0.0014343100000000 ] - [ 0.0000329400000000, -0.0015305400000000, 0.0012233700000000 ] - [ 0.0003685900000000, -0.0010333000000000, 0.0013397300000000 ] - [ 0.0001121600000000, -0.0014839900000000, 0.0012204200000000 ] - [ -0.0003884400000000, 0.0016749900000000, 0.0020767500000000 ] - [ -0.0000917800000000, 0.0014650900000000, 0.0008860500000000 ] - [ -0.0002148200000000, 0.0017185300000000, 0.0010141600000000 ] - [ 0.0000216900000000, 0.0014639400000000, 0.0010304300000000 ] - [ -0.0002948400000000, 0.0015817300000000, -0.0015048800000000 ] - [ -0.0002995800000000, 0.0014443100000000, -0.0007538600000000 ] - [ -0.0003147500000000, 0.0014484600000000, -0.0013984100000000 ] - [ -0.0002419800000000, 0.0013770000000000, -0.0010161100000000 ] - [ -0.0003755600000000, -0.0013972500000000, -0.0011917000000000 ] - [ 0.0003179400000000, -0.0083592300000000, -0.0044590800000000 ] - [ -0.0003725500000000, -0.0015723900000000, -0.0013656700000000 ] - [ -0.0017439000000000, 0.0017537900000000, -0.0017998100000000 ] - [ -0.0004416100000000, 0.0001766700000000, -0.0006171600000000 ] - [ 0.0000884300000000, 0.0001735100000000, -0.0005257000000000 ] - [ -0.0004087500000000, 0.0001241600000000, -0.0006302700000000 ] - [ -0.0001864100000000, 0.0001828700000000, -0.0007107700000000 ] - [ -0.0006402100000000, 0.0004371600000000, -0.0006126200000000 ] - [ -0.0010933000000000, -0.0011262300000000, -0.0010230700000000 ] - [ -0.0009365500000000, -0.0010669000000000, -0.0014470100000000 ] - [ -0.0008438100000000, 0.0002065500000000, -0.0007488900000000 ] - [ -0.0003972000000000, -0.0002327100000000, -0.0008956400000000 ] - [ -0.0001761000000000, 0.0001113800000000, 0.0013551200000000 ] - [ 0.0005707400000000, 0.0000673700000000, 0.0005341100000000 ] - [ 0.0002548500000000, -0.0001620900000000, 0.0009006400000000 ] - [ 0.0257579600000000, -0.0282730800000000, -0.0263712000000000 ] - [ -0.0012429200000000, -0.0010129200000000, -0.0004229800000000 ] - [ -0.0008922400000000, -0.0007083700000000, -0.0006127600000000 ] - [ -0.0011310800000000, -0.0010462600000000, -0.0003973900000000 ] - [ 0.0009582800000000, -0.0009446600000000, 0.0002613800000000 ] - [ 0.0011139500000000, -0.0020088100000000, 0.0010663500000000 ] - [ 0.0009583300000000, -0.0010756000000000, 0.0002153800000000 ] - [ 0.0011172600000000, -0.0006770600000000, 0.0011956400000000 ] - [ 0.0008919400000000, 0.0010590600000000, 0.0003867900000000 ] - [ -0.0087518900000000, 0.0169866300000000, 0.0194353700000000 ] - [ 0.0008620600000000, 0.0010932000000000, 0.0003865700000000 ] - [ 0.0014256600000000, 0.0006230600000000, 0.0002861300000000 ] - [ -0.0011081200000000, 0.0010376100000000, -0.0000269100000000 ] - [ -0.0010739900000000, 0.0010170700000000, -0.0007402500000000 ] - [ -0.0011939300000000, 0.0009815700000000, -0.0000497200000000 ] - [ -0.0010321900000000, 0.0011085500000000, -0.0006545900000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014348800000000, -0.0059278000000000, 0.0037849600000000 ] - [ -0.0000907300000000, -0.0019775400000000, 0.0003210600000000 ] - [ -0.0023269200000000, -0.0086534100000000, -0.0031067800000000 ] - [ -0.0000342400000000, -0.0019332900000000, 0.0003370500000000 ] - [ -0.0000955800000000, -0.0016853300000000, -0.0003905300000000 ] - [ 0.0012435600000000, -0.0004107400000000, -0.0004693800000000 ] - [ 0.0002018100000000, -0.0021900800000000, -0.0002301500000000 ] - [ -0.0000785800000000, -0.0028744400000000, -0.0003737500000000 ] - [ 0.0000752700000000, 0.0020585500000000, -0.0003111500000000 ] - [ -0.0003187500000000, 0.0038845400000000, -0.0025171900000000 ] - [ 0.0000290400000000, 0.0018488700000000, -0.0004499800000000 ] - [ 0.0000517900000000, 0.0012471200000000, 0.0000621400000000 ] - [ 0.0000496700000000, 0.0018412700000000, 0.0002186700000000 ] - [ -0.0000865600000000, 0.0022348100000000, 0.0002210300000000 ] - [ -0.0000694100000000, 0.0018330500000000, 0.0004038900000000 ] - [ 0.0002662700000000, 0.0015408100000000, 0.0006937100000000 ] - [ -0.0032426300000000, -0.0039417600000000, 0.0045337200000000 ] - [ -0.0018868100000000, -0.0009564500000000, 0.0022713100000000 ] - [ -0.0006333700000000, 0.0005718900000000, -0.0048307600000000 ] - [ -0.0018086700000000, -0.0008312900000000, 0.0021510800000000 ] - [ 0.0019263800000000, -0.0008154900000000, -0.0022482500000000 ] - [ 0.0001574700000000, 0.0000996400000000, -0.0011538400000000 ] - [ 0.0018026700000000, -0.0009814700000000, -0.0022331000000000 ] - [ 0.0027015100000000, -0.0026142400000000, -0.0027638000000000 ] - [ 0.0018605100000000, 0.0010472600000000, -0.0022480200000000 ] - [ 0.0019775900000000, 0.0014517200000000, -0.0023618100000000 ] - [ 0.0018618100000000, 0.0007793600000000, -0.0023144400000000 ] - [ 0.0018773700000000, 0.0007036100000000, -0.0023768000000000 ] - [ -0.0005724900000000, 0.0013539500000000, 0.0020083000000000 ] - [ -0.0018286100000000, 0.0010823500000000, 0.0022892900000000 ] - [ -0.0020178400000000, 0.0005738800000000, 0.0021034900000000 ] - [ -0.0017910800000000, 0.0006809800000000, 0.0021699800000000 ] - [ 0.0005274700000000, -0.0034570400000000, -0.0033469100000000 ] - [ 0.0006668500000000, -0.0001834800000000, -0.0013779100000000 ] - [ -0.0139999000000000, 0.0471821200000000, 0.0174073000000000 ] - [ 0.0006705100000000, -0.0001361600000000, -0.0014093300000000 ] - [ -0.0001462400000000, -0.0001215800000000, -0.0020278800000000 ] - [ -0.0002939700000000, 0.0006967700000000, -0.0013223300000000 ] - [ -0.0006332700000000, -0.0003502000000000, -0.0019419800000000 ] - [ -0.0008909900000000, -0.0008841400000000, -0.0020658800000000 ] - [ -0.0005701000000000, 0.0001552100000000, 0.0014200900000000 ] - [ -0.0004544200000000, 0.0015052500000000, 0.0009890700000000 ] - [ -0.0007105300000000, 0.0001074800000000, 0.0012639700000000 ] - [ -0.0006356400000000, -0.0014572900000000, 0.0018856700000000 ] - [ 0.0007208100000000, 0.0003283500000000, -0.0016947200000000 ] - [ 0.0008530500000000, 0.0002087800000000, -0.0011940700000000 ] - [ 0.0007223400000000, 0.0000060500000000, -0.0012811200000000 ] - [ 0.0005645000000000, -0.0000297500000000, -0.0013195200000000 ] - [ 0.0013796300000000, -0.0025599100000000, -0.0011957400000000 ] - [ -0.0006633400000000, 0.0001825900000000, -0.0018327800000000 ] - [ -0.0061727000000000, 0.0018013500000000, -0.0055040900000000 ] - [ -0.0005757800000000, 0.0004317000000000, -0.0021138000000000 ] - [ 0.0008772000000000, 0.0006328300000000, 0.0019296500000000 ] - [ -0.0003478700000000, 0.0005424900000000, 0.0025429400000000 ] - [ 0.0004317100000000, 0.0000383600000000, 0.0020036300000000 ] - [ 0.0008965400000000, 0.0000711800000000, 0.0017421000000000 ] - [ 0.0006749900000000, -0.0002099900000000, 0.0019491800000000 ] - [ 0.0001480200000000, -0.0000040100000000, 0.0023781300000000 ] - [ 0.0006373600000000, -0.0003081900000000, 0.0017828200000000 ] - [ 0.0005775100000000, -0.0004406500000000, 0.0015487900000000 ] - [ -0.0006279000000000, -0.0000982600000000, 0.0013510800000000 ] - [ -0.0010026700000000, 0.0004190300000000, 0.0021063800000000 ] - [ -0.0007232700000000, -0.0002053400000000, 0.0013538200000000 ] - [ -0.0003697700000000, -0.0005580900000000, 0.0010071400000000 ] - [ -0.0015545600000000, -0.0024322800000000, 0.0000504900000000 ] - [ -0.0014946700000000, -0.0046362500000000, -0.0007551000000000 ] - [ -0.0014821800000000, -0.0020616800000000, 0.0000356000000000 ] - [ -0.0014734000000000, -0.0010685200000000, 0.0006838400000000 ] - [ 0.0010379700000000, 0.0159111800000000, -0.0048433400000000 ] - [ 0.0015500900000000, 0.0022694000000000, 0.0000082100000000 ] - [ 0.0132704900000000, 0.0135810800000000, 0.0261160800000000 ] - [ 0.0013969700000000, 0.0022634400000000, 0.0001031100000000 ] - [ 0.0011149600000000, -0.0019719900000000, 0.0008318900000000 ] - [ 0.0009775300000000, -0.0025445500000000, -0.0000481200000000 ] - [ 0.0013149700000000, -0.0021072800000000, -0.0000557600000000 ] - [ 0.0016170200000000, -0.0016666900000000, -0.0000950800000000 ] - [ -0.0017125100000000, 0.0017562200000000, 0.0000372300000000 ] - [ -0.0004465800000000, -0.0021473700000000, -0.0034243500000000 ] - [ -0.0012479000000000, 0.0026184800000000, -0.0000035500000000 ] - [ -0.0025632300000000, 0.0037097100000000, 0.0010457200000000 ] - [ 0.0002208500000000, -0.0000599400000000, 0.0005889000000000 ] - [ 0.0005346000000000, -0.0008261400000000, -0.0002021100000000 ] - [ 0.0003304500000000, 0.0002789100000000, 0.0007287200000000 ] - [ 0.0005166600000000, 0.0006691700000000, 0.0011643800000000 ] - [ 0.0004175400000000, -0.0047558600000000, 0.0006019900000000 ] - [ 0.0002031500000000, -0.0015554600000000, 0.0012932600000000 ] - [ 0.0000229700000000, 0.0001967300000000, 0.0016401300000000 ] - [ 0.0002392300000000, -0.0014291400000000, 0.0012193100000000 ] - [ -0.0003558000000000, 0.0001774600000000, 0.0010078200000000 ] - [ 0.0001219400000000, 0.0012752900000000, 0.0011093000000000 ] - [ 0.0001869100000000, 0.0020927300000000, 0.0013125200000000 ] - [ 0.0002394300000000, 0.0016430800000000, 0.0013806200000000 ] - [ -0.0001188300000000, 0.0016526400000000, -0.0011316600000000 ] - [ -0.0003118100000000, 0.0016229200000000, -0.0009736500000000 ] - [ -0.0002187900000000, 0.0013927000000000, -0.0011166000000000 ] - [ -0.0002392400000000, 0.0013829400000000, -0.0012066700000000 ] - [ -0.0002915000000000, -0.0015064700000000, -0.0012453200000000 ] - [ 0.0030331900000000, 0.0016508400000000, 0.0000933900000000 ] - [ -0.0001664800000000, -0.0014461000000000, -0.0012117100000000 ] - [ -0.0072584800000000, 0.0025154700000000, -0.0051559800000000 ] - [ -0.0004164400000000, 0.0003580500000000, -0.0004821000000000 ] - [ 0.0000625400000000, 0.0001364900000000, -0.0004988100000000 ] - [ -0.0003839500000000, 0.0001039300000000, -0.0005335700000000 ] - [ -0.0004092200000000, 0.0002621000000000, -0.0007276100000000 ] - [ -0.0013088900000000, -0.0000392200000000, -0.0006597000000000 ] - [ -0.0001691800000000, 0.0000997100000000, -0.0006680700000000 ] - [ 0.0013385200000000, 0.0006172800000000, -0.0013855700000000 ] - [ -0.0006493100000000, -0.0001193100000000, -0.0005538600000000 ] - [ -0.0005872500000000, -0.0038537800000000, 0.0004028600000000 ] - [ 0.0005106000000000, -0.0004351100000000, 0.0006118200000000 ] - [ 0.0010450600000000, 0.0016133500000000, 0.0007656300000000 ] - [ 0.0002939300000000, -0.0000302400000000, 0.0007624400000000 ] - [ 0.0263339900000000, -0.1003458600000000, -0.0770733000000000 ] - [ -0.0010549400000000, -0.0011220100000000, -0.0003660400000000 ] - [ -0.0013643300000000, 0.0027821200000000, -0.0005993000000000 ] - [ -0.0010215100000000, -0.0009819200000000, -0.0003954100000000 ] - [ 0.0009923000000000, -0.0010319200000000, 0.0003350300000000 ] - [ 0.0013865700000000, -0.0008870700000000, 0.0002383500000000 ] - [ 0.0011240100000000, -0.0010316200000000, 0.0004829200000000 ] - [ 0.0000631700000000, -0.0008878400000000, 0.0010135200000000 ] - [ 0.0010085800000000, 0.0010342100000000, 0.0004377900000000 ] - [ -0.0146656500000000, 0.0380387100000000, 0.0533920700000000 ] - [ 0.0009747300000000, 0.0010848700000000, 0.0004462500000000 ] - [ 0.0014464500000000, 0.0017699600000000, -0.0010813200000000 ] - [ -0.0010300700000000, 0.0007600100000000, -0.0002624900000000 ] - [ -0.0010502200000000, 0.0009188300000000, -0.0006058300000000 ] - [ -0.0010870600000000, 0.0012254300000000, -0.0003820000000000 ] - [ -0.0009588900000000, 0.0011703200000000, -0.0004208700000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015349400000000, 0.0020504800000000, -0.0030960200000000 ] - [ 0.0000132900000000, -0.0019217800000000, 0.0004107200000000 ] - [ 0.0022643500000000, 0.0047871100000000, 0.0038540200000000 ] - [ -0.0000427400000000, -0.0019641200000000, 0.0003952000000000 ] - [ 0.0001648300000000, -0.0022088600000000, -0.0003385500000000 ] - [ -0.0011681700000000, -0.0034795900000000, -0.0002607000000000 ] - [ -0.0001314100000000, -0.0017013100000000, -0.0004980300000000 ] - [ 0.0001526100000000, -0.0010251100000000, -0.0003549800000000 ] - [ 0.0000012800000000, 0.0018401600000000, -0.0004234700000000 ] - [ 0.0003947200000000, 0.0000304500000000, 0.0017618700000000 ] - [ 0.0000470500000000, 0.0020454300000000, -0.0002837700000000 ] - [ 0.0000211300000000, 0.0026340800000000, -0.0007933600000000 ] - [ -0.0001190700000000, 0.0020544200000000, 0.0005093200000000 ] - [ 0.0000160100000000, 0.0016583100000000, 0.0005076700000000 ] - [ -0.0000012200000000, 0.0020645900000000, 0.0003245100000000 ] - [ -0.0003384500000000, 0.0023556600000000, 0.0000339600000000 ] - [ -0.0004531400000000, 0.0021366700000000, -0.0000709700000000 ] - [ -0.0018125300000000, -0.0008514300000000, 0.0022027600000000 ] - [ -0.0030672100000000, -0.0023866300000000, 0.0092925200000000 ] - [ -0.0018902400000000, -0.0009755400000000, 0.0023219500000000 ] - [ 0.0017736000000000, -0.0009934100000000, -0.0022279000000000 ] - [ 0.0035336400000000, -0.0019066800000000, -0.0033124300000000 ] - [ 0.0019008600000000, -0.0008289600000000, -0.0022480400000000 ] - [ 0.0010030300000000, 0.0008071700000000, -0.0017144700000000 ] - [ 0.0018373200000000, 0.0007598100000000, -0.0022262800000000 ] - [ 0.0017278500000000, 0.0003644800000000, -0.0021193000000000 ] - [ 0.0018399100000000, 0.0010316300000000, -0.0021661200000000 ] - [ 0.0018243000000000, 0.0011048100000000, -0.0021070700000000 ] - [ -0.0031138600000000, 0.0004586500000000, 0.0024630200000000 ] - [ -0.0018752500000000, 0.0007278200000000, 0.0021913500000000 ] - [ -0.0016853900000000, 0.0012333600000000, 0.0023744200000000 ] - [ -0.0019104000000000, 0.0011272200000000, 0.0023078500000000 ] - [ 0.0008110900000000, 0.0031781900000000, 0.0006687800000000 ] - [ 0.0006759500000000, -0.0000931000000000, -0.0013090400000000 ] - [ 0.0146799300000000, -0.0448569000000000, -0.0186243700000000 ] - [ 0.0006727800000000, -0.0001400800000000, -0.0012766900000000 ] - [ -0.0010924200000000, -0.0004003900000000, -0.0017673100000000 ] - [ -0.0009472600000000, -0.0012161800000000, -0.0024668000000000 ] - [ -0.0006095200000000, -0.0001720600000000, -0.0018501600000000 ] - [ -0.0003528500000000, 0.0003612600000000, -0.0017262300000000 ] - [ -0.0007741000000000, 0.0001197600000000, 0.0012637800000000 ] - [ -0.0008860000000000, -0.0012245100000000, 0.0017038500000000 ] - [ -0.0006307400000000, 0.0001700400000000, 0.0014262900000000 ] - [ -0.0007027000000000, 0.0016870700000000, 0.0007640800000000 ] - [ 0.0006234700000000, -0.0000508100000000, -0.0009956100000000 ] - [ 0.0004857700000000, 0.0000692100000000, -0.0014998900000000 ] - [ 0.0006213900000000, 0.0002704600000000, -0.0014066400000000 ] - [ 0.0007765400000000, 0.0003076000000000, -0.0013707900000000 ] - [ -0.0026373100000000, 0.0030898600000000, -0.0026023500000000 ] - [ -0.0005840400000000, 0.0003404800000000, -0.0019595500000000 ] - [ 0.0049091100000000, -0.0012727200000000, 0.0017003500000000 ] - [ -0.0006716500000000, 0.0000929700000000, -0.0016795900000000 ] - [ 0.0003651200000000, -0.0001102300000000, 0.0018638700000000 ] - [ 0.0015874000000000, -0.0000182400000000, 0.0012528500000000 ] - [ 0.0008052100000000, 0.0004828100000000, 0.0017905700000000 ] - [ 0.0003528800000000, 0.0004516400000000, 0.0020491600000000 ] - [ 0.0005726000000000, -0.0003131200000000, 0.0018416000000000 ] - [ 0.0010918200000000, -0.0005143400000000, 0.0014168900000000 ] - [ 0.0006037300000000, -0.0002124300000000, 0.0020077200000000 ] - [ 0.0006620300000000, -0.0000832100000000, 0.0022403500000000 ] - [ -0.0007160900000000, -0.0001787700000000, 0.0013365000000000 ] - [ -0.0003379100000000, -0.0006966000000000, 0.0005878400000000 ] - [ -0.0006179000000000, -0.0000736100000000, 0.0013385900000000 ] - [ -0.0009716300000000, 0.0002815500000000, 0.0016797900000000 ] - [ -0.0013633400000000, -0.0020224400000000, -0.0000463600000000 ] - [ -0.0014337200000000, 0.0001437500000000, 0.0007417600000000 ] - [ -0.0014389600000000, -0.0023973400000000, -0.0000325400000000 ] - [ -0.0014309600000000, -0.0033799900000000, -0.0006542000000000 ] - [ 0.0019137000000000, -0.0115199500000000, 0.0049734500000000 ] - [ 0.0013713500000000, 0.0021939900000000, -0.0000066400000000 ] - [ -0.0103589200000000, -0.0089876300000000, -0.0260206600000000 ] - [ 0.0015202500000000, 0.0021950200000000, -0.0001019000000000 ] - [ 0.0018026700000000, -0.0024846200000000, -0.0008249300000000 ] - [ 0.0019433200000000, -0.0019147500000000, 0.0000468600000000 ] - [ 0.0016064600000000, -0.0023541300000000, 0.0000519700000000 ] - [ 0.0013066100000000, -0.0027941400000000, 0.0000939100000000 ] - [ -0.0012067600000000, 0.0027053600000000, -0.0000369000000000 ] - [ -0.0024596900000000, 0.0065848300000000, 0.0033970300000000 ] - [ -0.0016671600000000, 0.0018405000000000, 0.0000062100000000 ] - [ -0.0003681100000000, 0.0007510500000000, -0.0010403600000000 ] - [ 0.0005085600000000, 0.0003811300000000, 0.0007687100000000 ] - [ 0.0001887500000000, 0.0011456500000000, 0.0015502900000000 ] - [ 0.0003987600000000, 0.0000438800000000, 0.0006287000000000 ] - [ 0.0002144100000000, -0.0003481800000000, 0.0001899800000000 ] - [ -0.0000104000000000, 0.0017996300000000, 0.0018615300000000 ] - [ 0.0002091900000000, -0.0013997900000000, 0.0011667700000000 ] - [ 0.0003883800000000, -0.0031549700000000, 0.0008200500000000 ] - [ 0.0001730600000000, -0.0015252000000000, 0.0012399700000000 ] - [ 0.0007714400000000, 0.0027662700000000, 0.0014445100000000 ] - [ 0.0002907100000000, 0.0016784800000000, 0.0013493100000000 ] - [ 0.0002209300000000, 0.0008653000000000, 0.0011421200000000 ] - [ 0.0001725200000000, 0.0013113300000000, 0.0010787900000000 ] - [ -0.0002921400000000, 0.0013002300000000, -0.0013239600000000 ] - [ -0.0001024800000000, 0.0013323800000000, -0.0014816300000000 ] - [ -0.0001915000000000, 0.0015619700000000, -0.0013403200000000 ] - [ -0.0001735200000000, 0.0015700900000000, -0.0012510700000000 ] - [ -0.0001203400000000, -0.0014479300000000, -0.0012133600000000 ] - [ -0.0034920700000000, -0.0046076400000000, -0.0025694800000000 ] - [ -0.0002450900000000, -0.0015084400000000, -0.0012474400000000 ] - [ 0.0067876800000000, -0.0054393800000000, 0.0026736500000000 ] - [ -0.0003145900000000, -0.0000361100000000, -0.0008714700000000 ] - [ -0.0007889800000000, 0.0001863800000000, -0.0008559900000000 ] - [ -0.0003464200000000, 0.0002184000000000, -0.0008215500000000 ] - [ -0.0003199500000000, 0.0000604600000000, -0.0006287800000000 ] - [ 0.0005824200000000, -0.0002818400000000, -0.0007012400000000 ] - [ -0.0005610300000000, -0.0004195200000000, -0.0006883800000000 ] - [ -0.0020595800000000, -0.0009371500000000, 0.0000241100000000 ] - [ -0.0000825900000000, -0.0002035400000000, -0.0008025600000000 ] - [ 0.0013218900000000, 0.0035291300000000, 0.0009529600000000 ] - [ 0.0002206500000000, 0.0001110100000000, 0.0007456900000000 ] - [ -0.0003148600000000, -0.0019420300000000, 0.0005922500000000 ] - [ 0.0004355900000000, -0.0002917300000000, 0.0005960600000000 ] - [ -0.0279944800000000, 0.0960240500000000, 0.0760332500000000 ] - [ -0.0009839300000000, -0.0009747100000000, -0.0004842400000000 ] - [ -0.0006739500000000, -0.0048996500000000, -0.0002542700000000 ] - [ -0.0010175500000000, -0.0011145700000000, -0.0004550000000000 ] - [ 0.0010474700000000, -0.0010645000000000, 0.0005158500000000 ] - [ 0.0006487700000000, -0.0012077400000000, 0.0006144600000000 ] - [ 0.0009156200000000, -0.0010644200000000, 0.0003679800000000 ] - [ 0.0019727000000000, -0.0012084900000000, -0.0001606100000000 ] - [ 0.0010303000000000, 0.0010622600000000, 0.0004143200000000 ] - [ 0.0170821600000000, -0.0363932000000000, -0.0538643800000000 ] - [ 0.0010641100000000, 0.0010119400000000, 0.0004057300000000 ] - [ 0.0005976300000000, 0.0003364100000000, 0.0019140000000000 ] - [ -0.0010104700000000, 0.0013348300000000, -0.0005871000000000 ] - [ -0.0009878800000000, 0.0011781000000000, -0.0002446100000000 ] - [ -0.0009534500000000, 0.0008715900000000, -0.0004675100000000 ] - [ -0.0010796800000000, 0.0009258700000000, -0.0004302600000000 ]- atom: 113 displacement: [ -0.0053496710209435, 0.0000000000000000, 0.0084487288965665 ] forces: - [ -0.0009726800000000, -0.0010227200000000, 0.0095755600000000 ] - [ 0.0000380300000000, -0.0019274600000000, 0.0002442100000000 ] - [ -0.0002730600000000, -0.0038387900000000, -0.0003117900000000 ] - [ 0.0000245500000000, -0.0019593500000000, 0.0002608000000000 ] - [ 0.0002967800000000, -0.0021886900000000, 0.0000222600000000 ] - [ 0.0014121900000000, -0.0031716600000000, -0.0006746300000000 ] - [ 0.0004010700000000, -0.0020703000000000, 0.0000196300000000 ] - [ 0.0002029000000000, -0.0015470800000000, -0.0000404500000000 ] - [ -0.0000169500000000, 0.0018152500000000, -0.0008018500000000 ] - [ -0.0000003000000000, 0.0027508700000000, -0.0021317400000000 ] - [ -0.0000141100000000, 0.0019871800000000, -0.0007040400000000 ] - [ -0.0006430600000000, 0.0004409800000000, -0.0012877600000000 ] - [ 0.0003956300000000, 0.0016806100000000, -0.0002006600000000 ] - [ -0.0003117700000000, 0.0020963900000000, 0.0002588100000000 ] - [ 0.0003838500000000, 0.0021772100000000, -0.0004752100000000 ] - [ -0.0004361700000000, 0.0020889400000000, 0.0001625700000000 ] - [ -0.0007818400000000, 0.0017613200000000, 0.0010134500000000 ] - [ -0.0018389800000000, -0.0008213500000000, 0.0021283100000000 ] - [ -0.0015302000000000, -0.0019263100000000, 0.0006468200000000 ] - [ -0.0018053800000000, -0.0007999800000000, 0.0021131200000000 ] - [ 0.0018606900000000, -0.0009528500000000, -0.0021528900000000 ] - [ -0.0004412400000000, -0.0003150700000000, -0.0004101500000000 ] - [ 0.0019247800000000, -0.0008939400000000, -0.0021873700000000 ] - [ 0.0019717600000000, -0.0008817800000000, -0.0016241500000000 ] - [ 0.0018503100000000, 0.0009158600000000, -0.0025667100000000 ] - [ 0.0024000600000000, 0.0014781300000000, -0.0035520700000000 ] - [ 0.0019091400000000, 0.0012508500000000, -0.0026868500000000 ] - [ 0.0023033200000000, 0.0012582000000000, -0.0038434900000000 ] - [ -0.0010053200000000, 0.0009832800000000, 0.0019806800000000 ] - [ -0.0019656400000000, 0.0009883000000000, 0.0023422800000000 ] - [ -0.0014757500000000, 0.0007557700000000, 0.0016974200000000 ] - [ -0.0020086700000000, 0.0010161400000000, 0.0024060100000000 ] - [ 0.0008739800000000, 0.0012042900000000, 0.0028249100000000 ] - [ 0.0007529000000000, -0.0001776700000000, -0.0013830800000000 ] - [ -0.0081323500000000, 0.0341149000000000, 0.0163937400000000 ] - [ 0.0008118900000000, -0.0001978300000000, -0.0013161900000000 ] - [ 0.0002904000000000, -0.0002630800000000, -0.0024866900000000 ] - [ -0.0011216900000000, -0.0001436800000000, -0.0017829300000000 ] - [ -0.0001507100000000, -0.0001931600000000, -0.0022189800000000 ] - [ -0.0009534300000000, -0.0005132100000000, -0.0020584600000000 ] - [ -0.0006949200000000, -0.0000271100000000, 0.0010499600000000 ] - [ -0.0006204100000000, 0.0008224300000000, 0.0010002200000000 ] - [ -0.0007479700000000, 0.0000161400000000, 0.0010212200000000 ] - [ 0.0007923100000000, -0.0081051200000000, -0.0037224600000000 ] - [ 0.0008952700000000, 0.0003869700000000, -0.0021867900000000 ] - [ 0.0002129700000000, 0.0001370600000000, -0.0017189500000000 ] - [ 0.0008465800000000, 0.0004417500000000, -0.0019917600000000 ] - [ 0.0003761400000000, 0.0002027200000000, -0.0015773800000000 ] - [ -0.0027873900000000, 0.0031177200000000, -0.0017820000000000 ] - [ -0.0005281400000000, 0.0003181000000000, -0.0019884300000000 ] - [ -0.0030772100000000, -0.0003308000000000, -0.0023220400000000 ] - [ -0.0004407700000000, 0.0002508300000000, -0.0019918600000000 ] - [ 0.0004652500000000, 0.0004510900000000, 0.0025255600000000 ] - [ 0.0028761700000000, 0.0005345400000000, 0.0010793700000000 ] - [ 0.0006464400000000, 0.0008631700000000, 0.0027882900000000 ] - [ 0.0009518800000000, 0.0002421700000000, 0.0018614200000000 ] - [ 0.0007096800000000, -0.0000919000000000, 0.0013683100000000 ] - [ -0.0003627700000000, 0.0001892000000000, 0.0016955800000000 ] - [ 0.0006181000000000, 0.0000122600000000, 0.0014287300000000 ] - [ -0.0003743500000000, -0.0003091500000000, 0.0012856200000000 ] - [ -0.0007323300000000, -0.0002681700000000, 0.0015228800000000 ] - [ 0.0005376800000000, 0.0004632000000000, -0.0007361300000000 ] - [ -0.0006397400000000, -0.0003113200000000, 0.0015744800000000 ] - [ -0.0004000700000000, -0.0001697600000000, 0.0014404300000000 ] - [ -0.0014778400000000, -0.0019800300000000, 0.0004753800000000 ] - [ -0.0006262800000000, -0.0032696100000000, 0.0031893400000000 ] - [ -0.0014797600000000, -0.0021646200000000, 0.0005586300000000 ] - [ 0.0010317100000000, -0.0007948600000000, 0.0047949500000000 ] - [ 0.0012698800000000, -0.0122677700000000, -0.0008236600000000 ] - [ 0.0012791600000000, 0.0022063600000000, 0.0001088000000000 ] - [ 0.0040921300000000, 0.0109467000000000, 0.0083799600000000 ] - [ 0.0012059400000000, 0.0022651600000000, 0.0000855000000000 ] - [ -0.0000040000000000, -0.0019646200000000, 0.0015632500000000 ] - [ 0.0020614500000000, -0.0023834000000000, 0.0001168300000000 ] - [ 0.0006526000000000, -0.0025734400000000, 0.0009053400000000 ] - [ 0.0020722300000000, -0.0023422200000000, 0.0000230900000000 ] - [ -0.0015257900000000, 0.0025226800000000, -0.0002527500000000 ] - [ -0.0095877900000000, 0.0047459000000000, 0.0060180800000000 ] - [ -0.0018384400000000, 0.0024105600000000, -0.0001988700000000 ] - [ -0.0017312000000000, 0.0021708400000000, -0.0005245200000000 ] - [ 0.0001208800000000, 0.0001468700000000, 0.0010128600000000 ] - [ 0.0012441000000000, -0.0000160800000000, 0.0005181100000000 ] - [ 0.0001125500000000, 0.0001687500000000, 0.0009015900000000 ] - [ 0.0002980600000000, 0.0003820100000000, 0.0005453500000000 ] - [ -0.0002780100000000, -0.0010824600000000, 0.0040010000000000 ] - [ 0.0002287400000000, -0.0015577400000000, 0.0014006300000000 ] - [ -0.0000365400000000, -0.0020873600000000, 0.0016996100000000 ] - [ 0.0002353800000000, -0.0015303700000000, 0.0013706700000000 ] - [ -0.0023324900000000, 0.0005925700000000, 0.0018926100000000 ] - [ 0.0002312300000000, 0.0014933800000000, 0.0010870500000000 ] - [ -0.0005571600000000, 0.0020717200000000, 0.0008713200000000 ] - [ 0.0002662300000000, 0.0014435400000000, 0.0011771300000000 ] - [ -0.0001234700000000, 0.0011883600000000, -0.0007065100000000 ] - [ -0.0004878800000000, 0.0013130300000000, -0.0005067800000000 ] - [ -0.0000136700000000, 0.0014884700000000, -0.0008941100000000 ] - [ -0.0004550300000000, 0.0012833300000000, -0.0007699200000000 ] - [ -0.0003568500000000, -0.0015064800000000, -0.0012813200000000 ] - [ 0.0012763700000000, -0.0051335800000000, -0.0048667300000000 ] - [ -0.0003130700000000, -0.0015519400000000, -0.0014182500000000 ] - [ -0.0027125800000000, 0.0004171400000000, -0.0040961600000000 ] - [ -0.0004552900000000, 0.0000007700000000, 0.0001129700000000 ] - [ 0.0002509200000000, 0.0000315100000000, -0.0000695100000000 ] - [ -0.0004333200000000, 0.0001767300000000, -0.0000570400000000 ] - [ 0.0000186600000000, 0.0000444300000000, -0.0003374700000000 ] - [ -0.0002985000000000, -0.0000053600000000, -0.0022775100000000 ] - [ -0.0009019400000000, -0.0008171600000000, -0.0010047800000000 ] - [ 0.0001189100000000, -0.0004593900000000, -0.0027089000000000 ] - [ -0.0008997900000000, 0.0000946700000000, -0.0009069000000000 ] - [ 0.0028991500000000, 0.0005503800000000, 0.0019250100000000 ] - [ -0.0000144900000000, -0.0000027800000000, 0.0012371200000000 ] - [ 0.0010536500000000, -0.0007261700000000, 0.0008453200000000 ] - [ 0.0002675000000000, -0.0001494200000000, 0.0009403200000000 ] - [ 0.0348552600000000, -0.0795689100000000, -0.0960875800000000 ] - [ -0.0011409400000000, -0.0009799100000000, -0.0003731900000000 ] - [ -0.0007914600000000, -0.0010137700000000, -0.0016205700000000 ] - [ -0.0011032600000000, -0.0010217200000000, -0.0003426200000000 ] - [ 0.0011652200000000, -0.0010415000000000, 0.0001870700000000 ] - [ 0.0004200800000000, -0.0020598100000000, 0.0010458000000000 ] - [ 0.0011261300000000, -0.0009862300000000, 0.0001627700000000 ] - [ 0.0005310900000000, -0.0006899200000000, 0.0011145400000000 ] - [ 0.0009838200000000, 0.0010639300000000, 0.0006775200000000 ] - [ -0.0200127800000000, 0.0539128200000000, 0.0621525300000000 ] - [ 0.0009682700000000, 0.0010895900000000, 0.0006562700000000 ] - [ 0.0013552200000000, -0.0004304300000000, -0.0003329900000000 ] - [ -0.0014037000000000, 0.0009042700000000, 0.0002939800000000 ] - [ -0.0007833600000000, 0.0011840300000000, -0.0003143600000000 ] - [ -0.0014298900000000, 0.0009771500000000, 0.0002847500000000 ] - [ -0.0008332700000000, 0.0010768100000000, -0.0003767900000000 ]- atom: 113 displacement: [ 0.0053496710209435, 0.0000000000000000, -0.0084487288965665 ] forces: - [ 0.0009936700000000, -0.0030836500000000, -0.0084610000000000 ] - [ -0.0001145900000000, -0.0019646500000000, 0.0004865400000000 ] - [ 0.0002123000000000, -0.0000217000000000, 0.0010696500000000 ] - [ -0.0001013300000000, -0.0019405300000000, 0.0004710400000000 ] - [ -0.0002309500000000, -0.0017036300000000, -0.0007562300000000 ] - [ -0.0013295100000000, -0.0007314200000000, -0.0000536800000000 ] - [ -0.0003310600000000, -0.0018284600000000, -0.0007479900000000 ] - [ -0.0001321300000000, -0.0023455200000000, -0.0006852700000000 ] - [ 0.0000927500000000, 0.0020791000000000, 0.0000684500000000 ] - [ 0.0000707100000000, 0.0011854300000000, 0.0013515800000000 ] - [ 0.0000899400000000, 0.0019074000000000, -0.0000287600000000 ] - [ 0.0007135700000000, 0.0034372600000000, 0.0005464500000000 ] - [ -0.0004645300000000, 0.0022146000000000, 0.0009275500000000 ] - [ 0.0002385800000000, 0.0018020500000000, 0.0004685200000000 ] - [ -0.0004580300000000, 0.0017140500000000, 0.0012117400000000 ] - [ 0.0003655000000000, 0.0018043400000000, 0.0005668000000000 ] - [ -0.0029212900000000, -0.0035646800000000, 0.0034648100000000 ] - [ -0.0018631300000000, -0.0009890000000000, 0.0023513300000000 ] - [ -0.0021762400000000, 0.0000989800000000, 0.0038350000000000 ] - [ -0.0018925100000000, -0.0010070100000000, 0.0023593200000000 ] - [ 0.0018381000000000, -0.0008548600000000, -0.0023240300000000 ] - [ 0.0039449700000000, -0.0015373700000000, -0.0040487900000000 ] - [ 0.0017746800000000, -0.0009172700000000, -0.0022908500000000 ] - [ 0.0017243800000000, -0.0009228300000000, -0.0028486400000000 ] - [ 0.0018488400000000, 0.0008926000000000, -0.0019112600000000 ] - [ 0.0013036500000000, 0.0003381900000000, -0.0009172100000000 ] - [ 0.0017910300000000, 0.0005585400000000, -0.0017918600000000 ] - [ 0.0013987100000000, 0.0005526000000000, -0.0006421800000000 ] - [ -0.0026598400000000, 0.0008325000000000, 0.0024859100000000 ] - [ -0.0017360200000000, 0.0008221800000000, 0.0021366400000000 ] - [ -0.0022225200000000, 0.0010456500000000, 0.0027794900000000 ] - [ -0.0016932400000000, 0.0007926700000000, 0.0020719100000000 ] - [ 0.0004730200000000, -0.0014728200000000, -0.0054944000000000 ] - [ 0.0005875200000000, -0.0001017100000000, -0.0013101300000000 ] - [ 0.0095172400000000, -0.0335837600000000, -0.0190628800000000 ] - [ 0.0005297700000000, -0.0000787400000000, -0.0013721700000000 ] - [ -0.0015263700000000, -0.0002563300000000, -0.0013080800000000 ] - [ -0.0001278800000000, -0.0003791500000000, -0.0020106600000000 ] - [ -0.0010959600000000, -0.0003313300000000, -0.0015727500000000 ] - [ -0.0002950300000000, -0.0000154500000000, -0.0017377300000000 ] - [ -0.0006472600000000, 0.0003048300000000, 0.0016403600000000 ] - [ -0.0007207500000000, -0.0005364000000000, 0.0017027000000000 ] - [ -0.0005951100000000, 0.0002616500000000, 0.0016672300000000 ] - [ -0.0021395900000000, 0.0083229000000000, 0.0063802000000000 ] - [ 0.0004486900000000, -0.0001081400000000, -0.0005037600000000 ] - [ 0.0011275900000000, 0.0001414700000000, -0.0009724400000000 ] - [ 0.0004981100000000, -0.0001666400000000, -0.0006957900000000 ] - [ 0.0009651300000000, 0.0000744100000000, -0.0011128400000000 ] - [ 0.0015384100000000, -0.0025804000000000, -0.0020124900000000 ] - [ -0.0007140100000000, 0.0002023300000000, -0.0018027600000000 ] - [ 0.0018464100000000, 0.0008471600000000, -0.0014581200000000 ] - [ -0.0008081500000000, 0.0002735600000000, -0.0018012800000000 ] - [ 0.0007795700000000, 0.0000738000000000, 0.0012661300000000 ] - [ -0.0016252600000000, -0.0000112500000000, 0.0027126700000000 ] - [ 0.0005934600000000, -0.0003488300000000, 0.0009979100000000 ] - [ 0.0002941800000000, 0.0002790500000000, 0.0019305000000000 ] - [ 0.0005327700000000, -0.0004308600000000, 0.0024255100000000 ] - [ 0.0016134100000000, -0.0007072300000000, 0.0021007200000000 ] - [ 0.0006251700000000, -0.0005340400000000, 0.0023624800000000 ] - [ 0.0016168100000000, -0.0002140300000000, 0.0025013300000000 ] - [ -0.0006119400000000, -0.0000070800000000, 0.0011633200000000 ] - [ -0.0018639700000000, -0.0007345300000000, 0.0034100700000000 ] - [ -0.0007048400000000, 0.0000334200000000, 0.0011121000000000 ] - [ -0.0009437900000000, -0.0001082600000000, 0.0012509500000000 ] - [ -0.0014411200000000, -0.0024771400000000, -0.0004748500000000 ] - [ -0.0023219400000000, -0.0012356600000000, -0.0032440600000000 ] - [ -0.0014411000000000, -0.0022905100000000, -0.0005574100000000 ] - [ -0.0039384300000000, -0.0036576900000000, -0.0047608700000000 ] - [ 0.0016682900000000, 0.0166288500000000, 0.0008457600000000 ] - [ 0.0016432400000000, 0.0022525300000000, -0.0001084200000000 ] - [ -0.0011768800000000, -0.0064210000000000, -0.0084603800000000 ] - [ 0.0017162300000000, 0.0021936500000000, -0.0000837500000000 ] - [ 0.0029262200000000, -0.0024941900000000, -0.0015584600000000 ] - [ 0.0008670700000000, -0.0020780200000000, -0.0001180200000000 ] - [ 0.0022720500000000, -0.0018756100000000, -0.0009074400000000 ] - [ 0.0008571200000000, -0.0021135200000000, -0.0000236200000000 ] - [ -0.0013953000000000, 0.0019300500000000, 0.0002567800000000 ] - [ 0.0065741100000000, -0.0002773100000000, -0.0059873900000000 ] - [ -0.0010782000000000, 0.0020528300000000, 0.0002015100000000 ] - [ -0.0011881400000000, 0.0022848900000000, 0.0005184900000000 ] - [ 0.0006087100000000, 0.0001715700000000, 0.0003402900000000 ] - [ -0.0005101600000000, 0.0003340600000000, 0.0008397800000000 ] - [ 0.0006174200000000, 0.0001550400000000, 0.0004555200000000 ] - [ 0.0004289000000000, -0.0000593200000000, 0.0008127900000000 ] - [ 0.0006920200000000, -0.0018676000000000, -0.0015218600000000 ] - [ 0.0001836400000000, -0.0013976200000000, 0.0010598900000000 ] - [ 0.0004496800000000, -0.0008704800000000, 0.0007555800000000 ] - [ 0.0001769600000000, -0.0014235000000000, 0.0010890900000000 ] - [ 0.0027916700000000, 0.0023593000000000, 0.0005456900000000 ] - [ 0.0001815200000000, 0.0014603000000000, 0.0013708200000000 ] - [ 0.0009625200000000, 0.0008885700000000, 0.0015849700000000 ] - [ 0.0001475400000000, 0.0015110900000000, 0.0012817600000000 ] - [ -0.0002878700000000, 0.0017643000000000, -0.0017505800000000 ] - [ 0.0000732500000000, 0.0016410300000000, -0.0019481400000000 ] - [ -0.0003968900000000, 0.0014666000000000, -0.0015642800000000 ] - [ 0.0000414900000000, 0.0016729400000000, -0.0016884600000000 ] - [ -0.0000554300000000, -0.0014488700000000, -0.0011778700000000 ] - [ -0.0016581900000000, 0.0021682500000000, 0.0023800500000000 ] - [ -0.0000985700000000, -0.0014000600000000, -0.0010372400000000 ] - [ 0.0023192800000000, -0.0033722900000000, 0.0016393600000000 ] - [ -0.0002755200000000, 0.0003204200000000, -0.0014663700000000 ] - [ -0.0009778600000000, 0.0002904500000000, -0.0012836700000000 ] - [ -0.0002965600000000, 0.0001469900000000, -0.0012996800000000 ] - [ -0.0007477800000000, 0.0002809200000000, -0.0010177200000000 ] - [ -0.0004318700000000, -0.0003193700000000, 0.0009165800000000 ] - [ 0.0001701000000000, 0.0004923600000000, -0.0003544100000000 ] - [ -0.0008535500000000, 0.0001437600000000, 0.0013718100000000 ] - [ 0.0001676300000000, -0.0004142500000000, -0.0004517100000000 ] - [ -0.0021597200000000, -0.0008625700000000, -0.0005639400000000 ] - [ 0.0007440900000000, -0.0003205700000000, 0.0001214000000000 ] - [ -0.0003285200000000, 0.0003982200000000, 0.0005116900000000 ] - [ 0.0004625700000000, -0.0001724300000000, 0.0004171900000000 ] - [ -0.0373053800000000, 0.0788294700000000, 0.0968023000000000 ] - [ -0.0008971600000000, -0.0011175900000000, -0.0004772700000000 ] - [ -0.0012473500000000, -0.0010915700000000, 0.0007744100000000 ] - [ -0.0009352700000000, -0.0010741100000000, -0.0005077900000000 ] - [ 0.0008738600000000, -0.0010556300000000, 0.0006650500000000 ] - [ 0.0016162500000000, -0.0000462000000000, -0.0001913200000000 ] - [ 0.0009129800000000, -0.0011094300000000, 0.0006903200000000 ] - [ 0.0015076100000000, -0.0014022900000000, -0.0002617500000000 ] - [ 0.0010553800000000, 0.0010321200000000, 0.0001732500000000 ] - [ 0.0224511300000000, -0.0537002800000000, -0.0632067600000000 ] - [ 0.0010712300000000, 0.0010074800000000, 0.0001942900000000 ] - [ 0.0006787100000000, 0.0025540400000000, 0.0011863700000000 ] - [ -0.0006360900000000, 0.0011889500000000, -0.0011456800000000 ] - [ -0.0012549800000000, 0.0009119500000000, -0.0005361500000000 ] - [ -0.0006112900000000, 0.0011207500000000, -0.0011328800000000 ] - [ -0.0012051900000000, 0.0010198700000000, -0.0004734800000000 ]