# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97caf5df-7b88-44b2-8a7f-bf9e86e31f61/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 Rb3BP2 / C2/c (15) / materials id 9720](https://mdr.nims.go.jp/datasets/4eb80284-0167-482f-8e3c-ac54b890a053) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.755272305000000, -4.588982570000000, -0.012736105000000 ] # a - [ 4.755272305000000, 4.588982570000000, -0.012736105000000 ] # b - [ -3.231957300000000, 0.000000000000000, 8.746724370000001 ] # c points: - symbol: B # 1 coordinates: [ 0.216196560000000, 0.783803440000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.783803440000000, 0.216196560000000, 0.750000000000000 ] mass: 10.811000 - symbol: P # 3 coordinates: [ 0.095440210000000, 0.655804570000000, 0.354655700000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.344195430000000, 0.904559790000000, 0.145344300000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.655804570000000, 0.095440210000000, 0.854655700000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.904559790000000, 0.344195430000000, 0.645344300000000 ] mass: 30.973762 - symbol: Rb # 7 coordinates: [ 0.756252360000000, 0.653840420000000, 0.982437080000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.346159580000000, 0.243747640000000, 0.517562920000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.243747640000000, 0.346159580000000, 0.017562920000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.653840420000000, 0.756252360000000, 0.482437080000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.153578480000000, 0.846421520000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.846421520000000, 0.153578480000000, 0.250000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.105250610867340, -0.108956613448196, 0.038890613872420 ] # a* - [ 0.105250610867340, 0.108956613448196, 0.038890613872420 ] # b* - [ 0.000306510820421, 0.000000000000000, 0.114441771289472 ] # c*unit_cell: lattice: - [ 9.510544610000000, 0.000000000000000, -0.025472210000000 ] # a - [ 0.000000000000000, 9.177965140000000, 0.000000000000000 ] # b - [ -3.231957300000000, 0.000000000000000, 8.746724370000001 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.283803440000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.716196560000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.783803440000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.216196560000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.375622390000000, 0.280182180000000, 0.354655700000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.624377610000000, 0.280182180000000, 0.145344300000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.375622390000000, 0.719817820000000, 0.854655700000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.624377610000000, 0.719817820000000, 0.645344300000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.875622390000000, 0.780182180000000, 0.354655700000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 10 coordinates: [ 0.124377610000000, 0.780182180000000, 0.145344300000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 11 coordinates: [ 0.875622390000000, 0.219817820000000, 0.854655700000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.124377610000000, 0.219817820000000, 0.645344300000000 ] mass: 30.973762 reduced_to: 8 - symbol: Rb # 13 coordinates: [ 0.705046390000000, 0.948794030000000, 0.982437080000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.294953610000000, 0.948794030000000, 0.517562920000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.294953610000000, 0.051205970000000, 0.017562920000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.705046390000000, 0.051205970000000, 0.482437080000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.500000000000000, 0.346421520000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.500000000000000, 0.653578480000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.205046390000000, 0.448794030000000, 0.982437080000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 20 coordinates: [ 0.794953610000000, 0.448794030000000, 0.517562920000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 21 coordinates: [ 0.794953610000000, 0.551205970000000, 0.017562920000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 22 coordinates: [ 0.205046390000000, 0.551205970000000, 0.482437080000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.846421520000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 24 coordinates: [ 0.000000000000000, 0.153578480000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 18supercell: lattice: - [ 9.510544610000000, 0.000000000000000, -0.025472210000000 ] # a - [ 0.000000000000000, 18.355930279999999, 0.000000000000000 ] # b - [ -6.463914600000000, 0.000000000000000, 17.493448740000002 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.141901720000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.641901720000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.141901720000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.641901720000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.358098280000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.858098280000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.358098280000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.500000000000000, 0.858098280000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.391901720000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 10 coordinates: [ 0.000000000000000, 0.891901720000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.391901720000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 12 coordinates: [ 0.000000000000000, 0.891901720000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.108098280000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.608098280000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.108098280000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 16 coordinates: [ 0.000000000000000, 0.608098280000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: P # 17 coordinates: [ 0.375622390000000, 0.140091090000000, 0.177327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.375622390000000, 0.640091090000000, 0.177327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.375622390000000, 0.140091090000000, 0.677327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.375622390000000, 0.640091090000000, 0.677327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.624377610000000, 0.140091090000000, 0.072672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.624377610000000, 0.640091090000000, 0.072672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.624377610000000, 0.140091090000000, 0.572672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.624377610000000, 0.640091090000000, 0.572672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.375622390000000, 0.359908910000000, 0.427327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.375622390000000, 0.859908910000000, 0.427327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.375622390000000, 0.359908910000000, 0.927327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.375622390000000, 0.859908910000000, 0.927327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.624377610000000, 0.359908910000000, 0.322672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.624377610000000, 0.859908910000000, 0.322672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.624377610000000, 0.359908910000000, 0.822672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.624377610000000, 0.859908910000000, 0.822672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.875622390000000, 0.390091090000000, 0.177327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 34 coordinates: [ 0.875622390000000, 0.890091090000000, 0.177327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 35 coordinates: [ 0.875622390000000, 0.390091090000000, 0.677327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 36 coordinates: [ 0.875622390000000, 0.890091090000000, 0.677327850000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 37 coordinates: [ 0.124377610000000, 0.390091090000000, 0.072672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 38 coordinates: [ 0.124377610000000, 0.890091090000000, 0.072672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 39 coordinates: [ 0.124377610000000, 0.390091090000000, 0.572672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 40 coordinates: [ 0.124377610000000, 0.890091090000000, 0.572672150000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 41 coordinates: [ 0.875622390000000, 0.109908910000000, 0.427327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 42 coordinates: [ 0.875622390000000, 0.609908910000000, 0.427327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 43 coordinates: [ 0.875622390000000, 0.109908910000000, 0.927327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 44 coordinates: [ 0.875622390000000, 0.609908910000000, 0.927327850000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 45 coordinates: [ 0.124377610000000, 0.109908910000000, 0.322672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 46 coordinates: [ 0.124377610000000, 0.609908910000000, 0.322672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 47 coordinates: [ 0.124377610000000, 0.109908910000000, 0.822672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 48 coordinates: [ 0.124377610000000, 0.609908910000000, 0.822672150000000 ] mass: 30.973762 reduced_to: 29 - symbol: Rb # 49 coordinates: [ 0.705046390000000, 0.474397015000000, 0.491218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.705046390000000, 0.974397015000000, 0.491218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.705046390000000, 0.474397015000000, 0.991218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.705046390000000, 0.974397015000000, 0.991218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.294953610000000, 0.474397015000000, 0.258781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.294953610000000, 0.974397015000000, 0.258781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.294953610000000, 0.474397015000000, 0.758781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.294953610000000, 0.974397015000000, 0.758781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.294953610000000, 0.025602985000000, 0.008781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.294953610000000, 0.525602985000000, 0.008781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.294953610000000, 0.025602985000000, 0.508781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.294953610000000, 0.525602985000000, 0.508781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.705046390000000, 0.025602985000000, 0.241218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.705046390000000, 0.525602985000000, 0.241218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.705046390000000, 0.025602985000000, 0.741218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.705046390000000, 0.525602985000000, 0.741218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.500000000000000, 0.173210760000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.500000000000000, 0.673210760000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.500000000000000, 0.173210760000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.500000000000000, 0.673210760000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.500000000000000, 0.326789240000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.500000000000000, 0.826789240000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.500000000000000, 0.326789240000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.500000000000000, 0.826789240000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.205046390000000, 0.224397015000000, 0.491218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 74 coordinates: [ 0.205046390000000, 0.724397015000000, 0.491218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 75 coordinates: [ 0.205046390000000, 0.224397015000000, 0.991218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 76 coordinates: [ 0.205046390000000, 0.724397015000000, 0.991218540000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 77 coordinates: [ 0.794953610000000, 0.224397015000000, 0.258781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 78 coordinates: [ 0.794953610000000, 0.724397015000000, 0.258781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 79 coordinates: [ 0.794953610000000, 0.224397015000000, 0.758781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 80 coordinates: [ 0.794953610000000, 0.724397015000000, 0.758781460000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 81 coordinates: [ 0.794953610000000, 0.275602985000000, 0.008781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 82 coordinates: [ 0.794953610000000, 0.775602985000000, 0.008781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 83 coordinates: [ 0.794953610000000, 0.275602985000000, 0.508781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 84 coordinates: [ 0.794953610000000, 0.775602985000000, 0.508781460000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 85 coordinates: [ 0.205046390000000, 0.275602985000000, 0.241218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 86 coordinates: [ 0.205046390000000, 0.775602985000000, 0.241218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 87 coordinates: [ 0.205046390000000, 0.275602985000000, 0.741218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 88 coordinates: [ 0.205046390000000, 0.775602985000000, 0.741218540000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 89 coordinates: [ 0.000000000000000, 0.423210760000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 90 coordinates: [ 0.000000000000000, 0.923210760000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.423210760000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 92 coordinates: [ 0.000000000000000, 0.923210760000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 93 coordinates: [ 0.000000000000000, 0.076789240000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 94 coordinates: [ 0.000000000000000, 0.576789240000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 95 coordinates: [ 0.000000000000000, 0.076789240000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 96 coordinates: [ 0.000000000000000, 0.576789240000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 69born_effective_charge:- # 1 (B) - [ 2.509321010000000, -0.000000000000000, -2.088100110000000 ] - [ 0.000000000000000, -0.953014310000000, -0.000000000000000 ] - [ -2.085725990000000, 0.000000000000000, 0.370970380000000 ]- # 2 (B) - [ 2.509321010000000, -0.000000000000000, -2.088100109999999 ] - [ 0.000000000000000, -0.953014310000000, -0.000000000000000 ] - [ -2.085725990000001, 0.000000000000000, 0.370970380000000 ]- # 3 (P) - [ -2.906683740000000, -0.104734220000000, 0.992675930000000 ] - [ -0.029246870000000, -1.225091900000000, -0.007623540000000 ] - [ 0.988009710000000, 0.023779560000000, -1.882713220000000 ]- # 4 (P) - [ -2.906683740000000, 0.104734220000000, 0.992675930000000 ] - [ 0.029246870000000, -1.225091900000000, 0.007623540000000 ] - [ 0.988009710000000, -0.023779560000000, -1.882713220000000 ]- # 5 (P) - [ -2.906683740000000, 0.104734220000000, 0.992675930000000 ] - [ 0.029246870000000, -1.225091900000000, 0.007623540000000 ] - [ 0.988009710000000, -0.023779560000000, -1.882713220000000 ]- # 6 (P) - [ -2.906683740000000, -0.104734220000000, 0.992675930000000 ] - [ -0.029246870000000, -1.225091900000000, -0.007623540000000 ] - [ 0.988009710000000, 0.023779560000000, -1.882713220000000 ]- # 7 (Rb) - [ 0.994468860000000, 0.059963930000000, 0.113927110000000 ] - [ 0.052794050000000, 1.150346400000000, 0.066302290000000 ] - [ 0.094051680000000, 0.078478940000000, 1.052941610000000 ]- # 8 (Rb) - [ 0.994468860000000, -0.059963930000000, 0.113927110000000 ] - [ -0.052794050000000, 1.150346400000000, -0.066302290000000 ] - [ 0.094051680000000, -0.078478940000000, 1.052941610000000 ]- # 9 (Rb) - [ 0.994468860000000, 0.059963930000000, 0.113927110000000 ] - [ 0.052794050000000, 1.150346400000000, 0.066302290000000 ] - [ 0.094051680000000, 0.078478940000000, 1.052941610000000 ]- # 10 (Rb) - [ 0.994468860000000, -0.059963930000000, 0.113927110000000 ] - [ -0.052794050000000, 1.150346400000000, -0.066302290000000 ] - [ 0.094051680000000, -0.078478940000000, 1.052941610000000 ]- # 11 (Rb) - [ 1.315108740000000, -0.000000000000000, -0.125105980000000 ] - [ 0.000000000000000, 1.102505310000000, -0.000000000000000 ] - [ -0.078396780000000, 0.000000000000000, 1.288572850000000 ]- # 12 (Rb) - [ 1.315108740000000, -0.000000000000000, -0.125105980000000 ] - [ 0.000000000000000, 1.102505310000000, -0.000000000000000 ] - [ -0.078396780000000, 0.000000000000000, 1.288572850000000 ]dielectric_constant: - [ 5.366535730000000, 0.000000000000000, -0.926004500000000 ] - [ 0.000000000000000, 3.791125380000000, 0.000000000000000 ] - [ -0.925993810000000, 0.000000000000000, 4.413150940000000 ]displacements:- atom: 1 displacement: [ 0.0099999641334052, 0.0000000000000000, -0.0000267830284010 ] forces: - [ -0.3244121600000000, 0.0002103200000000, 0.1632307300000000 ] - [ -0.0002865800000000, 0.0000336700000000, 0.0000648500000000 ] - [ 0.0015549500000000, 0.0000337500000000, -0.0002497300000000 ] - [ 0.0003310100000000, 0.0000336400000000, -0.0000871600000000 ] - [ 0.0008030200000000, 0.0003840400000000, -0.0001584500000000 ] - [ 0.0003371300000000, -0.0002801400000000, -0.0000326700000000 ] - [ 0.0008067500000000, -0.0004513200000000, -0.0001610400000000 ] - [ 0.0003360600000000, 0.0002121400000000, -0.0000324100000000 ] - [ 0.0004519300000000, 0.0000344300000000, -0.0008418800000000 ] - [ 0.0004505600000000, 0.0000340500000000, -0.0009665900000000 ] - [ 0.0004116700000000, 0.0000338700000000, -0.0000431200000000 ] - [ 0.0004104100000000, 0.0000339200000000, -0.0000597000000000 ] - [ -0.0002787300000000, -0.0000116800000000, 0.0000249000000000 ] - [ -0.0000753000000000, -0.0000014200000000, 0.0000446400000000 ] - [ -0.0002764400000000, -0.0000572400000000, 0.0000270400000000 ] - [ -0.0000753800000000, -0.0000664200000000, 0.0000446900000000 ] - [ 0.1570751400000000, 0.0025592600000000, -0.0850411400000000 ] - [ 0.0003256400000000, -0.0000115400000000, -0.0004044100000000 ] - [ -0.0006123500000000, 0.0000308200000000, 0.0010786200000000 ] - [ 0.0000377300000000, -0.0000459800000000, 0.0001087200000000 ] - [ 0.1628886400000000, -0.0027924800000000, -0.0895870400000000 ] - [ -0.0000686300000000, -0.0000414400000000, -0.0000832200000000 ] - [ -0.0010021100000000, -0.0000828900000000, 0.0013967000000000 ] - [ -0.0003561700000000, -0.0000071300000000, 0.0004296700000000 ] - [ -0.0001537300000000, 0.0004417800000000, 0.0003712500000000 ] - [ 0.0000964900000000, -0.0002737700000000, 0.0002179100000000 ] - [ 0.0003836800000000, -0.0010472900000000, 0.0003822000000000 ] - [ 0.0002861200000000, 0.0005995100000000, 0.0001024800000000 ] - [ -0.0000062100000000, 0.0010953700000000, 0.0006961000000000 ] - [ -0.0001084400000000, -0.0005471000000000, 0.0004239900000000 ] - [ -0.0005450900000000, -0.0003891800000000, 0.0006912000000000 ] - [ -0.0002972200000000, 0.0003267300000000, 0.0005392000000000 ] - [ -0.0005126000000000, -0.0005707800000000, -0.0007184900000000 ] - [ -0.0005099200000000, 0.0004014700000000, -0.0008302100000000 ] - [ 0.0000289700000000, -0.0000998300000000, 0.0002725000000000 ] - [ 0.0000202800000000, 0.0000162700000000, 0.0002253600000000 ] - [ -0.0009070500000000, 0.0005161100000000, -0.0003963000000000 ] - [ -0.0009000100000000, -0.0004514500000000, -0.0005114600000000 ] - [ -0.0003609500000000, 0.0000473100000000, 0.0005912300000000 ] - [ -0.0003684200000000, -0.0000687300000000, 0.0005433100000000 ] - [ 0.0007305200000000, -0.0000571600000000, 0.0006854300000000 ] - [ 0.0002844600000000, 0.0000763200000000, -0.0001156700000000 ] - [ -0.0006771500000000, 0.0000824500000000, -0.0005567300000000 ] - [ 0.0001937200000000, 0.0000052800000000, -0.0002613300000000 ] - [ -0.0010681200000000, -0.0000298400000000, -0.0002393200000000 ] - [ -0.0001957300000000, 0.0000471400000000, 0.0000570900000000 ] - [ 0.0003440300000000, 0.0001106700000000, 0.0010044200000000 ] - [ -0.0001048100000000, -0.0000241100000000, 0.0002026900000000 ] - [ -0.0001085200000000, -0.0001421500000000, -0.0002003200000000 ] - [ -0.0000837900000000, 0.0001900500000000, -0.0004241500000000 ] - [ 0.0000821200000000, 0.0002913200000000, 0.0002382200000000 ] - [ 0.0010079800000000, -0.0016430100000000, -0.0004944400000000 ] - [ 0.0001367300000000, -0.0003146800000000, 0.0002011500000000 ] - [ 0.0010585600000000, 0.0016125700000000, -0.0005251500000000 ] - [ -0.0000539300000000, 0.0001187500000000, -0.0002375200000000 ] - [ -0.0000287700000000, -0.0002134500000000, -0.0004602300000000 ] - [ -0.0011820100000000, 0.0023650900000000, 0.0042697600000000 ] - [ -0.0000373900000000, 0.0001153300000000, 0.0001570600000000 ] - [ 0.0000038200000000, 0.0001076700000000, -0.0004129800000000 ] - [ 0.0000698200000000, -0.0000880200000000, -0.0001678300000000 ] - [ -0.0012554500000000, -0.0023445400000000, 0.0043046300000000 ] - [ -0.0000922300000000, -0.0000915500000000, 0.0001935600000000 ] - [ -0.0000514000000000, -0.0000842500000000, -0.0003758200000000 ] - [ 0.0000151000000000, 0.0001119600000000, -0.0001309000000000 ] - [ 0.0004463000000000, -0.0003677500000000, -0.0022383400000000 ] - [ 0.0000178000000000, 0.0001069500000000, 0.0000109800000000 ] - [ 0.0004545500000000, 0.0004577600000000, -0.0022520500000000 ] - [ 0.0000178400000000, -0.0000175200000000, 0.0000110500000000 ] - [ -0.0021531900000000, -0.0000527900000000, 0.0017070800000000 ] - [ -0.0002121400000000, -0.0000437600000000, 0.0003968800000000 ] - [ 0.0000363800000000, -0.0000448500000000, -0.0004222500000000 ] - [ 0.0000272700000000, -0.0000446500000000, -0.0002558900000000 ] - [ 0.0000137600000000, -0.0001115100000000, -0.0003732300000000 ] - [ -0.0000075300000000, 0.0000309000000000, -0.0000872700000000 ] - [ -0.0002499900000000, -0.0012509100000000, 0.0035489300000000 ] - [ -0.0000725500000000, -0.0000474900000000, 0.0001434300000000 ] - [ -0.0001776400000000, 0.0012478700000000, 0.0035413800000000 ] - [ -0.0000180100000000, 0.0000239500000000, 0.0001065600000000 ] - [ 0.0000684100000000, 0.0000881600000000, -0.0004097200000000 ] - [ 0.0000472000000000, -0.0000544000000000, -0.0001242300000000 ] - [ 0.0018901600000000, 0.0015371800000000, -0.0002925600000000 ] - [ 0.0000923700000000, -0.0002201400000000, 0.0001259300000000 ] - [ -0.0001433300000000, -0.0001784100000000, -0.0004884900000000 ] - [ -0.0000110500000000, 0.0000495300000000, -0.0001728500000000 ] - [ 0.0018282000000000, -0.0015071600000000, -0.0002487500000000 ] - [ 0.0000379600000000, 0.0002439100000000, 0.0001630900000000 ] - [ -0.0001978100000000, 0.0002014600000000, -0.0004514000000000 ] - [ -0.0000657900000000, -0.0000258100000000, -0.0001359100000000 ] - [ 0.0000008000000000, -0.0000988000000000, -0.0000021900000000 ] - [ 0.0000361300000000, 0.0003111600000000, -0.0000897700000000 ] - [ 0.0000005800000000, 0.0001877600000000, -0.0000020200000000 ] - [ 0.0000360100000000, -0.0002216700000000, -0.0000901300000000 ] - [ 0.0043393200000000, -0.0000473400000000, 0.0009249000000000 ] - [ 0.0000061000000000, -0.0000446100000000, 0.0000997100000000 ] - [ 0.0000170000000000, -0.0000448100000000, -0.0005014400000000 ] - [ -0.0000153700000000, -0.0000447300000000, -0.0001553600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0489001000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002291700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000719900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001279000000000, 0.0000000000000000 ] - [ 0.0004161000000000, 0.0000407000000000, -0.0000507500000000 ] - [ -0.0002469300000000, 0.0000999600000000, 0.0000212500000000 ] - [ -0.0004161000000000, 0.0000407000000000, 0.0000507500000000 ] - [ 0.0002469300000000, 0.0000999600000000, -0.0000212500000000 ] - [ 0.0000000000000000, 0.0003210800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003215400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000335400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000330000000000, 0.0000000000000000 ] - [ 0.0000244600000000, -0.0005622000000000, -0.0000529900000000 ] - [ 0.0000324100000000, 0.0001076600000000, -0.0000067400000000 ] - [ -0.0000244600000000, -0.0005622000000000, 0.0000529900000000 ] - [ -0.0000324100000000, 0.0001076600000000, 0.0000067400000000 ] - [ 0.0033253900000000, 0.0150174300000000, -0.0024675200000000 ] - [ 0.0002077200000000, 0.0002230000000000, -0.0001676000000000 ] - [ 0.0001933500000000, -0.0001463300000000, -0.0002044200000000 ] - [ 0.0002118500000000, 0.0000970200000000, -0.0001600900000000 ] - [ -0.0033253900000000, 0.0150174300000000, 0.0024675200000000 ] - [ -0.0002077200000000, 0.0002230000000000, 0.0001676000000000 ] - [ -0.0001933500000000, -0.0001463300000000, 0.0002044200000000 ] - [ -0.0002118500000000, 0.0000970200000000, 0.0001600900000000 ] - [ 0.0000431300000000, 0.0000471200000000, 0.0001385300000000 ] - [ 0.0003102100000000, 0.0001285700000000, -0.0004211900000000 ] - [ 0.0002726200000000, 0.0002129000000000, -0.0005772200000000 ] - [ 0.0001613000000000, 0.0002933400000000, 0.0000850900000000 ] - [ -0.0002726200000000, 0.0002129000000000, 0.0005772200000000 ] - [ -0.0001613000000000, 0.0002933400000000, -0.0000850900000000 ] - [ -0.0000431300000000, 0.0000471200000000, -0.0001385300000000 ] - [ -0.0003102100000000, 0.0001285700000000, 0.0004211900000000 ] - [ 0.0002350900000000, 0.0003559100000000, -0.0000762800000000 ] - [ 0.0001369700000000, 0.0003136400000000, -0.0003455600000000 ] - [ 0.0002009900000000, -0.0000255100000000, -0.0001864500000000 ] - [ 0.0002109400000000, -0.0000250000000000, -0.0001449000000000 ] - [ -0.0002350900000000, 0.0003559100000000, 0.0000762800000000 ] - [ -0.0001369700000000, 0.0003136400000000, 0.0003455600000000 ] - [ -0.0002009900000000, -0.0000255100000000, 0.0001864500000000 ] - [ -0.0002109400000000, -0.0000250000000000, 0.0001449000000000 ] - [ 0.0002779400000000, -0.0001242500000000, -0.0002883700000000 ] - [ 0.0001879600000000, 0.0001763600000000, -0.0001450800000000 ] - [ 0.0000983600000000, -0.0003998400000000, -0.0000506900000000 ] - [ 0.0002132100000000, 0.0002371600000000, -0.0001948000000000 ] - [ -0.0000983600000000, -0.0003998400000000, 0.0000506900000000 ] - [ -0.0002132100000000, 0.0002371600000000, 0.0001948000000000 ] - [ -0.0002779400000000, -0.0001242500000000, 0.0002883700000000 ] - [ -0.0001879600000000, 0.0001763600000000, 0.0001450800000000 ] - [ -0.0000506300000000, -0.0001216400000000, -0.0000405100000000 ] - [ -0.0000075500000000, 0.0000646700000000, 0.0001144500000000 ] - [ 0.0000015200000000, -0.0002783000000000, 0.0000917600000000 ] - [ -0.0001004800000000, -0.0000935300000000, -0.0002794100000000 ] - [ -0.0000015200000000, -0.0002783000000000, -0.0000917600000000 ] - [ 0.0001004800000000, -0.0000935300000000, 0.0002794100000000 ] - [ 0.0000506300000000, -0.0001216400000000, 0.0000405100000000 ] - [ 0.0000075500000000, 0.0000646700000000, -0.0001144500000000 ] - [ 0.0026124000000000, 0.0041259900000000, 0.0042926500000000 ] - [ 0.0000059400000000, -0.0002312800000000, 0.0000282000000000 ] - [ 0.0000282100000000, 0.0000981800000000, 0.0000494300000000 ] - [ 0.0000333500000000, -0.0000989100000000, -0.0000518700000000 ] - [ -0.0026124000000000, 0.0041259900000000, -0.0042926500000000 ] - [ -0.0000059400000000, -0.0002312800000000, -0.0000282000000000 ] - [ -0.0000282100000000, 0.0000981800000000, -0.0000494300000000 ] - [ -0.0000333500000000, -0.0000989100000000, 0.0000518700000000 ] - [ -0.0000530300000000, 0.0005957400000000, -0.0000732400000000 ] - [ 0.0000009800000000, -0.0001145400000000, 0.0000059200000000 ] - [ 0.0000530300000000, 0.0005957400000000, 0.0000732400000000 ] - [ -0.0000009800000000, -0.0001145400000000, -0.0000059200000000 ] - [ 0.0000000000000000, 0.0050751600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003699200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000208600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001000300000000, 0.0000000000000000 ] - [ 0.0000171700000000, 0.0001374300000000, -0.0000037600000000 ] - [ -0.0000543100000000, -0.0001311900000000, 0.0000316600000000 ] - [ -0.0014514700000000, 0.0012031700000000, -0.0014088000000000 ] - [ -0.0000197200000000, -0.0002279100000000, -0.0000203600000000 ] - [ 0.0014514700000000, 0.0012031700000000, 0.0014088000000000 ] - [ 0.0000197200000000, -0.0002279100000000, 0.0000203600000000 ] - [ -0.0000171700000000, 0.0001374300000000, 0.0000037600000000 ] - [ 0.0000543100000000, -0.0001311900000000, -0.0000316600000000 ] - [ 0.0003988100000000, 0.0005915000000000, -0.0000978000000000 ] - [ -0.0000002500000000, -0.0002700100000000, -0.0000804900000000 ] - [ -0.0000076700000000, 0.0001268800000000, -0.0000798800000000 ] - [ 0.0000489700000000, -0.0000797700000000, 0.0000228300000000 ] - [ -0.0003988100000000, 0.0005915000000000, 0.0000978000000000 ] - [ 0.0000002500000000, -0.0002700100000000, 0.0000804900000000 ] - [ 0.0000076700000000, 0.0001268800000000, 0.0000798800000000 ] - [ -0.0000489700000000, -0.0000797700000000, -0.0000228300000000 ] - [ 0.0000196200000000, -0.0000688000000000, -0.0001412300000000 ] - [ 0.0000130100000000, 0.0000581100000000, 0.0001942200000000 ] - [ -0.0000196200000000, -0.0000688000000000, 0.0001412300000000 ] - [ -0.0000130100000000, 0.0000581100000000, -0.0001942200000000 ] - [ 0.0000000000000000, 0.0009787600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003009500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000199300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001248700000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0488261300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001621100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001389600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000608800000000, 0.0000000000000000 ] - [ -0.0004198200000000, -0.0001074100000000, 0.0000519600000000 ] - [ 0.0002454900000000, -0.0001669400000000, -0.0000208900000000 ] - [ 0.0004198200000000, -0.0001074100000000, -0.0000519600000000 ] - [ -0.0002454900000000, -0.0001669400000000, 0.0000208900000000 ] - [ 0.0000000000000000, -0.0002546900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002542300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000339600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000334400000000, 0.0000000000000000 ] - [ -0.0000207000000000, 0.0004924700000000, 0.0000531500000000 ] - [ -0.0000324600000000, -0.0001747500000000, 0.0000065900000000 ] - [ 0.0000207000000000, 0.0004924700000000, -0.0000531500000000 ] - [ 0.0000324600000000, -0.0001747500000000, -0.0000065900000000 ] - [ -0.0020336700000000, -0.0150212400000000, 0.0016053000000000 ] - [ 0.0002036700000000, -0.0002743100000000, -0.0001649900000000 ] - [ 0.0002189100000000, 0.0000954600000000, -0.0001290000000000 ] - [ 0.0001992600000000, -0.0001483400000000, -0.0001720600000000 ] - [ 0.0020336700000000, -0.0150212400000000, -0.0016053000000000 ] - [ -0.0002036700000000, -0.0002743100000000, 0.0001649900000000 ] - [ -0.0002189100000000, 0.0000954600000000, 0.0001290000000000 ] - [ -0.0001992600000000, -0.0001483400000000, 0.0001720600000000 ] - [ 0.0003715900000000, 0.0000048100000000, -0.0004727800000000 ] - [ 0.0001021500000000, -0.0000778900000000, 0.0000875500000000 ] - [ 0.0001391000000000, -0.0001625600000000, 0.0002478200000000 ] - [ 0.0002496100000000, -0.0002417500000000, -0.0004161600000000 ] - [ -0.0001391000000000, -0.0001625600000000, -0.0002478200000000 ] - [ -0.0002496100000000, -0.0002417500000000, 0.0004161600000000 ] - [ -0.0003715900000000, 0.0000048100000000, 0.0004727800000000 ] - [ -0.0001021500000000, -0.0000778900000000, -0.0000875500000000 ] - [ 0.0001749400000000, -0.0004080600000000, -0.0002567100000000 ] - [ 0.0002742900000000, -0.0003643600000000, 0.0000116500000000 ] - [ 0.0002114900000000, -0.0000249200000000, -0.0001463600000000 ] - [ 0.0002012100000000, -0.0000268500000000, -0.0001879600000000 ] - [ -0.0001749400000000, -0.0004080600000000, 0.0002567100000000 ] - [ -0.0002742900000000, -0.0003643600000000, -0.0000116500000000 ] - [ -0.0002114900000000, -0.0000249200000000, 0.0001463600000000 ] - [ -0.0002012100000000, -0.0000268500000000, 0.0001879600000000 ] - [ 0.0001279100000000, 0.0001758500000000, -0.0000427600000000 ] - [ 0.0002243700000000, -0.0001252800000000, -0.0001881100000000 ] - [ 0.0003208600000000, 0.0004503900000000, -0.0002865200000000 ] - [ 0.0001990600000000, -0.0001861400000000, -0.0001377300000000 ] - [ -0.0003208600000000, 0.0004503900000000, 0.0002865200000000 ] - [ -0.0001990600000000, -0.0001861400000000, 0.0001377300000000 ] - [ -0.0001279100000000, 0.0001758500000000, 0.0000427600000000 ] - [ -0.0002243700000000, -0.0001252800000000, 0.0001881100000000 ] - [ -0.0000044900000000, 0.0000963000000000, 0.0000775000000000 ] - [ -0.0000473900000000, -0.0000889900000000, -0.0000778100000000 ] - [ -0.0000567400000000, 0.0002531800000000, -0.0000551800000000 ] - [ 0.0000482500000000, 0.0000724600000000, 0.0003135900000000 ] - [ 0.0000567400000000, 0.0002531800000000, 0.0000551800000000 ] - [ -0.0000482500000000, 0.0000724600000000, -0.0003135900000000 ] - [ 0.0000044900000000, 0.0000963000000000, -0.0000775000000000 ] - [ 0.0000473900000000, -0.0000889900000000, 0.0000778100000000 ] - [ -0.0026143700000000, -0.0041546800000000, -0.0044271800000000 ] - [ 0.0000494500000000, 0.0002566300000000, -0.0000645500000000 ] - [ 0.0000267700000000, -0.0000719400000000, -0.0000867000000000 ] - [ 0.0000217900000000, 0.0001242900000000, 0.0000154300000000 ] - [ 0.0026143700000000, -0.0041546800000000, 0.0044271800000000 ] - [ -0.0000494500000000, 0.0002566300000000, 0.0000645500000000 ] - [ -0.0000267700000000, -0.0000719400000000, 0.0000867000000000 ] - [ -0.0000217900000000, 0.0001242900000000, -0.0000154300000000 ] - [ 0.0000496600000000, -0.0005056400000000, 0.0000747600000000 ] - [ -0.0000010100000000, 0.0002066900000000, -0.0000057500000000 ] - [ -0.0000496600000000, -0.0005056400000000, -0.0000747600000000 ] - [ 0.0000010100000000, 0.0002066900000000, 0.0000057500000000 ] - [ 0.0000000000000000, -0.0050039800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002781900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001136400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000082300000000, 0.0000000000000000 ] - [ -0.0000724100000000, -0.0001641100000000, 0.0000398500000000 ] - [ -0.0000008000000000, 0.0001061100000000, 0.0000052600000000 ] - [ 0.0013768100000000, -0.0012292900000000, 0.0014205000000000 ] - [ -0.0000352600000000, 0.0002025900000000, 0.0000569600000000 ] - [ -0.0013768100000000, -0.0012292900000000, -0.0014205000000000 ] - [ 0.0000352600000000, 0.0002025900000000, -0.0000569600000000 ] - [ 0.0000724100000000, -0.0001641100000000, -0.0000398500000000 ] - [ 0.0000008000000000, 0.0001061100000000, -0.0000052600000000 ] - [ -0.0003415800000000, -0.0005722900000000, 0.0000597700000000 ] - [ 0.0000551500000000, 0.0002950800000000, 0.0000435000000000 ] - [ 0.0000626000000000, -0.0001030200000000, 0.0000431700000000 ] - [ 0.0000061900000000, 0.0001053500000000, -0.0000592400000000 ] - [ 0.0003415800000000, -0.0005722900000000, -0.0000597700000000 ] - [ -0.0000551500000000, 0.0002950800000000, -0.0000435000000000 ] - [ -0.0000626000000000, -0.0001030200000000, -0.0000431700000000 ] - [ -0.0000061900000000, 0.0001053500000000, 0.0000592400000000 ] - [ -0.0000195500000000, 0.0001606500000000, 0.0001415800000000 ] - [ -0.0000128900000000, 0.0000351100000000, -0.0001935400000000 ] - [ 0.0000195500000000, 0.0001606500000000, -0.0001415800000000 ] - [ 0.0000128900000000, 0.0000351100000000, 0.0001935400000000 ] - [ 0.0000000000000000, -0.0010651000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002092000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001116600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000328500000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0034660034056066, 0.0000000000000000, 0.0093801290178933 ] forces: - [ 0.2650056500000000, 0.0002088600000000, -0.1962727900000000 ] - [ 0.0001567100000000, 0.0000336200000000, -0.0000455400000000 ] - [ -0.0007735200000000, 0.0000341000000000, 0.0001430800000000 ] - [ -0.0001945800000000, 0.0000337600000000, 0.0000552800000000 ] - [ -0.0004286000000000, -0.0002267600000000, -0.0000097200000000 ] - [ -0.0001468900000000, 0.0000711600000000, -0.0000425900000000 ] - [ -0.0004294600000000, 0.0001587200000000, -0.0000105900000000 ] - [ -0.0001478500000000, -0.0001384900000000, -0.0000424200000000 ] - [ -0.0010594800000000, 0.0000342300000000, 0.0010920400000000 ] - [ -0.0009434000000000, 0.0000324300000000, 0.0011364200000000 ] - [ -0.0001975300000000, 0.0000338200000000, 0.0000097100000000 ] - [ -0.0001826000000000, 0.0000339900000000, 0.0000164800000000 ] - [ 0.0001231000000000, -0.0000917300000000, -0.0000905100000000 ] - [ 0.0000679900000000, -0.0000513300000000, -0.0000348100000000 ] - [ 0.0001179700000000, 0.0000233600000000, -0.0000961300000000 ] - [ 0.0000681700000000, -0.0000165400000000, -0.0000350000000000 ] - [ -0.1392608000000000, -0.0028496900000000, 0.0949266500000000 ] - [ 0.0001199600000000, -0.0000398900000000, -0.0000338000000000 ] - [ 0.0005939400000000, -0.0000503700000000, -0.0007634200000000 ] - [ 0.0002928500000000, -0.0000136900000000, -0.0003142800000000 ] - [ -0.1336768800000000, 0.0026494300000000, 0.0928943600000000 ] - [ -0.0002741300000000, -0.0000133700000000, 0.0002871500000000 ] - [ 0.0002027400000000, -0.0000017300000000, -0.0004464800000000 ] - [ -0.0001004800000000, -0.0000392700000000, 0.0000063900000000 ] - [ 0.0003038000000000, -0.0002483800000000, -0.0005426800000000 ] - [ 0.0002013600000000, 0.0002406900000000, -0.0004014700000000 ] - [ -0.0001576500000000, 0.0006523000000000, -0.0005290000000000 ] - [ 0.0000189800000000, -0.0002692200000000, -0.0003219200000000 ] - [ -0.0005474400000000, -0.0006007400000000, -0.0002108100000000 ] - [ -0.0003758000000000, 0.0003227500000000, 0.0000001800000000 ] - [ -0.0000863400000000, 0.0002998200000000, -0.0002247200000000 ] - [ -0.0001930600000000, -0.0001874300000000, -0.0000799900000000 ] - [ 0.0011938500000000, 0.0007678300000000, 0.0000030300000000 ] - [ 0.0011963300000000, -0.0006097600000000, 0.0000692500000000 ] - [ 0.0002685800000000, 0.0000044700000000, -0.0003862800000000 ] - [ 0.0002642900000000, -0.0000376800000000, -0.0003419200000000 ] - [ 0.0007993700000000, -0.0008227700000000, 0.0003258400000000 ] - [ 0.0008056300000000, 0.0005564100000000, 0.0003892900000000 ] - [ -0.0001211000000000, -0.0000572600000000, -0.0000677400000000 ] - [ -0.0001257300000000, -0.0000146900000000, -0.0000228700000000 ] - [ -0.0000970100000000, 0.0000300000000000, -0.0004711500000000 ] - [ 0.0001315100000000, -0.0000067200000000, -0.0001753600000000 ] - [ 0.0009555600000000, 0.0000722700000000, 0.0003518600000000 ] - [ 0.0001886200000000, 0.0000315800000000, -0.0000847800000000 ] - [ 0.0005628400000000, -0.0000194300000000, 0.0006714600000000 ] - [ -0.0002021500000000, 0.0000205700000000, 0.0002345600000000 ] - [ -0.0004823300000000, 0.0000238000000000, -0.0001514400000000 ] - [ -0.0002593600000000, 0.0000590200000000, 0.0001439000000000 ] - [ 0.0000212800000000, 0.0000642500000000, 0.0001348700000000 ] - [ 0.0000245800000000, -0.0001032100000000, 0.0002576200000000 ] - [ -0.0000963300000000, -0.0002512300000000, -0.0001009000000000 ] - [ -0.0008096900000000, 0.0012341400000000, 0.0008417400000000 ] - [ -0.0000411800000000, 0.0002275900000000, -0.0001373700000000 ] - [ -0.0007605900000000, -0.0012631000000000, 0.0008042300000000 ] - [ 0.0000762200000000, -0.0000877700000000, 0.0000980500000000 ] - [ 0.0000792600000000, 0.0000791400000000, 0.0002209800000000 ] - [ 0.0038791100000000, 0.0033073500000000, 0.0010599900000000 ] - [ 0.0000825800000000, -0.0000362900000000, -0.0001214300000000 ] - [ 0.0000313000000000, -0.0000287100000000, 0.0001769400000000 ] - [ -0.0000021300000000, 0.0000740300000000, 0.0000645300000000 ] - [ 0.0038464900000000, -0.0033121800000000, 0.0010979600000000 ] - [ 0.0000273700000000, 0.0000601300000000, -0.0000848000000000 ] - [ -0.0000231600000000, 0.0000518200000000, 0.0002140100000000 ] - [ -0.0000571500000000, -0.0000502400000000, 0.0001013300000000 ] - [ -0.0003363800000000, 0.0003312800000000, 0.0019180700000000 ] - [ -0.0000118500000000, 0.0000143200000000, -0.0000118000000000 ] - [ -0.0003383200000000, -0.0002405400000000, 0.0019158400000000 ] - [ -0.0000118000000000, 0.0000747500000000, -0.0000116200000000 ] - [ 0.0019667000000000, -0.0000519800000000, -0.0014614900000000 ] - [ 0.0001975100000000, -0.0000438500000000, -0.0002365800000000 ] - [ -0.0000307000000000, -0.0000443900000000, 0.0002370500000000 ] - [ -0.0000185400000000, -0.0000446500000000, 0.0001410000000000 ] - [ -0.0000798200000000, 0.0000176100000000, 0.0001994200000000 ] - [ -0.0000414600000000, -0.0000344000000000, 0.0000729800000000 ] - [ 0.0031063100000000, -0.0009899600000000, 0.0000646800000000 ] - [ 0.0000082300000000, -0.0000044800000000, -0.0000537100000000 ] - [ 0.0031758300000000, 0.0009767600000000, 0.0000337500000000 ] - [ 0.0000632200000000, -0.0000187900000000, -0.0000907700000000 ] - [ -0.0000243500000000, -0.0000409800000000, 0.0001631100000000 ] - [ 0.0000135100000000, 0.0000108000000000, 0.0000362200000000 ] - [ -0.0015512900000000, -0.0012089100000000, 0.0007454000000000 ] - [ -0.0000182700000000, 0.0001753100000000, -0.0000878000000000 ] - [ 0.0001341200000000, 0.0000712000000000, 0.0002071800000000 ] - [ 0.0000496900000000, -0.0000060900000000, 0.0000615900000000 ] - [ -0.0016179000000000, 0.0012380200000000, 0.0007827300000000 ] - [ -0.0000733200000000, -0.0001516500000000, -0.0000514500000000 ] - [ 0.0000784000000000, -0.0000468100000000, 0.0002434800000000 ] - [ -0.0000053200000000, 0.0000296400000000, 0.0000983600000000 ] - [ -0.0000170500000000, 0.0000905900000000, -0.0000222400000000 ] - [ -0.0000834700000000, -0.0000470900000000, 0.0000069900000000 ] - [ -0.0000172600000000, -0.0000014900000000, -0.0000223000000000 ] - [ -0.0000837500000000, 0.0001362800000000, 0.0000073300000000 ] - [ -0.0038752200000000, -0.0000447200000000, -0.0002980100000000 ] - [ -0.0000186300000000, -0.0000441700000000, -0.0000299800000000 ] - [ -0.0000046500000000, -0.0000447600000000, 0.0002202200000000 ] - [ 0.0000122500000000, -0.0000446400000000, 0.0000879100000000 ]- atom: 17 displacement: [ 0.0099999641334052, 0.0000000000000000, -0.0000267830284010 ] forces: - [ 0.1630676300000000, 0.0028088800000000, -0.0890665500000000 ] - [ 0.0001282100000000, 0.0000349600000000, -0.0000356300000000 ] - [ -0.0008126100000000, 0.0000204500000000, 0.0001270100000000 ] - [ -0.0001597300000000, 0.0000393000000000, 0.0000443500000000 ] - [ 0.0001803600000000, -0.0001019200000000, -0.0003033100000000 ] - [ 0.0000835100000000, 0.0000120200000000, -0.0001590700000000 ] - [ -0.0003485200000000, 0.0001323200000000, -0.0000139000000000 ] - [ -0.0000988000000000, -0.0001380500000000, -0.0000300500000000 ] - [ -0.0007021600000000, -0.0000343900000000, 0.0008079800000000 ] - [ -0.0007072000000000, 0.0000630700000000, 0.0008030900000000 ] - [ -0.0001753500000000, 0.0000378100000000, 0.0000093500000000 ] - [ -0.0001669500000000, 0.0000281600000000, 0.0000178500000000 ] - [ -0.0008688200000000, 0.0000785900000000, 0.0004836900000000 ] - [ 0.0000004800000000, -0.0000404200000000, -0.0000067600000000 ] - [ 0.0005315600000000, -0.0001088400000000, -0.0001108700000000 ] - [ 0.0000887600000000, -0.0000149700000000, -0.0000360400000000 ] - [ -0.1885850200000000, -0.0003045400000000, 0.1046457100000000 ] - [ 0.0001299500000000, -0.0000301800000000, -0.0000728200000000 ] - [ 0.0006448300000000, -0.0000704400000000, -0.0008330100000000 ] - [ 0.0002842400000000, -0.0000108700000000, -0.0002914900000000 ] - [ 0.0143635000000000, -0.0004197400000000, -0.0128588300000000 ] - [ -0.0002570600000000, -0.0000136900000000, 0.0002844600000000 ] - [ 0.0002689600000000, -0.0000096100000000, -0.0004106200000000 ] - [ -0.0001333900000000, -0.0000251500000000, 0.0000383800000000 ] - [ -0.0000826700000000, -0.0003057900000000, -0.0004721500000000 ] - [ 0.0000727800000000, 0.0002844900000000, -0.0003907100000000 ] - [ -0.0000872000000000, 0.0005529500000000, -0.0004554400000000 ] - [ 0.0000716200000000, -0.0002289200000000, -0.0002627200000000 ] - [ -0.0007073500000000, -0.0001677700000000, 0.0002448800000000 ] - [ -0.0005135700000000, 0.0001260600000000, 0.0001687300000000 ] - [ -0.0000793300000000, 0.0003329800000000, -0.0001253200000000 ] - [ -0.0002023300000000, -0.0001693200000000, -0.0000248000000000 ] - [ 0.0011185600000000, 0.0003545700000000, 0.0000707900000000 ] - [ 0.0011186000000000, -0.0002340900000000, -0.0000753200000000 ] - [ 0.0002730000000000, 0.0000129700000000, -0.0003602900000000 ] - [ 0.0002731000000000, -0.0000465200000000, -0.0003315000000000 ] - [ 0.0005265100000000, -0.0007481600000000, 0.0004378000000000 ] - [ 0.0005272700000000, 0.0005913600000000, 0.0004258100000000 ] - [ -0.0001415600000000, -0.0000497000000000, -0.0000337600000000 ] - [ -0.0001414900000000, -0.0000177300000000, -0.0000022700000000 ] - [ 0.0011783300000000, -0.0000420800000000, -0.0004259100000000 ] - [ 0.0001913000000000, 0.0000137100000000, -0.0002030600000000 ] - [ 0.0011889000000000, 0.0000631600000000, 0.0004741800000000 ] - [ 0.0001916100000000, 0.0000345600000000, -0.0000713200000000 ] - [ 0.0016245100000000, 0.0001384100000000, -0.0003921700000000 ] - [ -0.0001883400000000, 0.0000264400000000, 0.0001827400000000 ] - [ -0.0004981000000000, 0.0000386000000000, -0.0001716400000000 ] - [ -0.0002787100000000, 0.0000594800000000, 0.0001748700000000 ] - [ 0.0000007100000000, 0.0000331200000000, 0.0000977200000000 ] - [ 0.0000189300000000, -0.0000836500000000, 0.0001869100000000 ] - [ -0.0001135700000000, -0.0002340800000000, -0.0001062300000000 ] - [ -0.0007077900000000, 0.0011905500000000, 0.0003031400000000 ] - [ 0.0000458000000000, 0.0002482700000000, -0.0000737100000000 ] - [ 0.0005923200000000, 0.0001258800000000, 0.0000327300000000 ] - [ 0.0000724900000000, -0.0000925200000000, 0.0000813200000000 ] - [ 0.0000739500000000, 0.0001062600000000, 0.0002068700000000 ] - [ 0.0023060200000000, 0.0007330400000000, -0.0003277700000000 ] - [ 0.0000928100000000, -0.0000467800000000, -0.0001137200000000 ] - [ 0.0000289000000000, -0.0000155800000000, 0.0002111000000000 ] - [ 0.0000056900000000, 0.0000535700000000, 0.0000543200000000 ] - [ 0.0019232800000000, 0.0003870400000000, -0.0014216000000000 ] - [ -0.0000133200000000, 0.0000327400000000, -0.0000411400000000 ] - [ -0.0000323200000000, 0.0000732200000000, 0.0002093000000000 ] - [ -0.0000558900000000, -0.0000515800000000, 0.0000832700000000 ] - [ 0.0002899700000000, 0.0000689600000000, 0.0004422500000000 ] - [ -0.0000023100000000, 0.0000202000000000, 0.0000045100000000 ] - [ -0.0000567900000000, -0.0002704200000000, 0.0016592200000000 ] - [ -0.0000089700000000, 0.0000723500000000, -0.0000227500000000 ] - [ 0.0015648300000000, -0.0011197300000000, -0.0005836500000000 ] - [ 0.0001279600000000, 0.0000482200000000, -0.0001469100000000 ] - [ -0.0000267300000000, -0.0000477700000000, 0.0002058100000000 ] - [ -0.0000167800000000, -0.0000459500000000, 0.0001233100000000 ] - [ -0.0000498900000000, 0.0000416200000000, 0.0002560000000000 ] - [ -0.0000402300000000, -0.0000337600000000, 0.0000717600000000 ] - [ 0.0018519500000000, -0.0002616600000000, -0.0002640900000000 ] - [ 0.0000102600000000, -0.0000132300000000, -0.0000613200000000 ] - [ -0.0006954700000000, -0.0010896000000000, -0.0021691900000000 ] - [ 0.0000396700000000, -0.0000287400000000, -0.0000542600000000 ] - [ -0.0000231000000000, -0.0000492200000000, 0.0001596000000000 ] - [ 0.0000141400000000, 0.0000091300000000, 0.0000216400000000 ] - [ -0.0014252600000000, -0.0011462500000000, 0.0000452600000000 ] - [ -0.0000229700000000, 0.0001540400000000, -0.0001114200000000 ] - [ 0.0001312900000000, 0.0001057000000000, 0.0001726800000000 ] - [ 0.0000454800000000, -0.0000027300000000, 0.0000479600000000 ] - [ 0.0020440900000000, -0.0024229100000000, -0.0012312400000000 ] - [ -0.0000530200000000, -0.0001775000000000, -0.0000188200000000 ] - [ 0.0000952900000000, -0.0000916100000000, 0.0002510000000000 ] - [ -0.0000081300000000, 0.0000337200000000, 0.0000823800000000 ] - [ -0.0000631700000000, 0.0001010800000000, 0.0000333400000000 ] - [ -0.0001740000000000, -0.0000070700000000, -0.0000682800000000 ] - [ -0.0000089000000000, -0.0000142500000000, -0.0000483000000000 ] - [ -0.0000362100000000, 0.0001691100000000, -0.0000009700000000 ] - [ 0.0000603900000000, 0.0011049900000000, 0.0001439000000000 ] - [ -0.0000101800000000, -0.0000303300000000, -0.0000284100000000 ] - [ 0.0000091600000000, -0.0000337500000000, 0.0002222100000000 ] - [ 0.0000077800000000, -0.0000545700000000, 0.0000699800000000 ]- atom: 17 displacement: [ -0.0099999641334052, 0.0000000000000000, 0.0000267830284010 ] forces: - [ -0.1568992900000000, -0.0025635500000000, 0.0842363200000000 ] - [ -0.0001292100000000, 0.0000317600000000, 0.0000364100000000 ] - [ 0.0008078800000000, 0.0000462200000000, -0.0001263100000000 ] - [ 0.0001594400000000, 0.0000272900000000, -0.0000445500000000 ] - [ -0.0001899500000000, 0.0000329100000000, 0.0003085100000000 ] - [ -0.0000871900000000, -0.0000776200000000, 0.0001608100000000 ] - [ 0.0003497000000000, -0.0001980600000000, 0.0000123100000000 ] - [ 0.0000990400000000, 0.0000711500000000, 0.0000294400000000 ] - [ 0.0007009900000000, 0.0001018800000000, -0.0008064400000000 ] - [ 0.0007051300000000, 0.0000043700000000, -0.0007997400000000 ] - [ 0.0001750000000000, 0.0000290600000000, -0.0000098600000000 ] - [ 0.0001658900000000, 0.0000386400000000, -0.0000179100000000 ] - [ 0.0008713200000000, -0.0001446400000000, -0.0004922200000000 ] - [ 0.0000001400000000, -0.0000266300000000, 0.0000064200000000 ] - [ -0.0005374900000000, 0.0000416000000000, 0.0001127100000000 ] - [ -0.0000887000000000, -0.0000519600000000, 0.0000359600000000 ] - [ 0.1828664200000000, 0.0000993000000000, -0.0999946300000000 ] - [ 0.0002748500000000, -0.0000222700000000, -0.0002543200000000 ] - [ -0.0002393600000000, 0.0000185800000000, 0.0005023400000000 ] - [ 0.0001204900000000, -0.0000414900000000, -0.0000366300000000 ] - [ -0.0146805200000000, 0.0003629900000000, 0.0130423300000000 ] - [ -0.0001467300000000, -0.0000389200000000, 0.0000430100000000 ] - [ -0.0006703400000000, -0.0000420200000000, 0.0007335900000000 ] - [ -0.0002714300000000, -0.0000275700000000, 0.0002890200000000 ] - [ 0.0004896400000000, 0.0003580800000000, 0.0001452600000000 ] - [ 0.0003306000000000, -0.0002321900000000, 0.0000639400000000 ] - [ 0.0004862200000000, -0.0004994000000000, 0.0001321300000000 ] - [ 0.0003317000000000, 0.0002807800000000, -0.0000651900000000 ] - [ 0.0003092700000000, 0.0002120300000000, 0.0000722700000000 ] - [ 0.0001140200000000, -0.0000700800000000, 0.0001544400000000 ] - [ -0.0003235600000000, -0.0002788800000000, 0.0004502300000000 ] - [ -0.0002039300000000, 0.0002201800000000, 0.0003522800000000 ] - [ -0.0007156200000000, -0.0004053200000000, -0.0003989600000000 ] - [ -0.0007159800000000, 0.0001797200000000, -0.0002492400000000 ] - [ 0.0001292700000000, -0.0000649600000000, 0.0000329400000000 ] - [ 0.0001294000000000, -0.0000060000000000, 0.0000039600000000 ] - [ -0.0009277000000000, 0.0006958700000000, -0.0001082000000000 ] - [ -0.0009255400000000, -0.0006436200000000, -0.0000977600000000 ] - [ -0.0002607600000000, -0.0000025100000000, 0.0003590400000000 ] - [ -0.0002604600000000, -0.0000344000000000, 0.0003276200000000 ] - [ -0.0007854000000000, 0.0000947500000000, 0.0000971000000000 ] - [ 0.0002101600000000, 0.0000380700000000, -0.0001234000000000 ] - [ -0.0007795400000000, -0.0000116000000000, -0.0008042400000000 ] - [ 0.0002089400000000, 0.0000176800000000, -0.0002540600000000 ] - [ -0.0020291800000000, -0.0000881600000000, 0.0007267500000000 ] - [ -0.0002141700000000, 0.0000255300000000, 0.0001441500000000 ] - [ 0.0000993800000000, 0.0000139000000000, 0.0004964800000000 ] - [ -0.0001221900000000, -0.0000072000000000, 0.0001503500000000 ] - [ -0.0000557500000000, -0.0000571800000000, -0.0000604600000000 ] - [ -0.0000743300000000, 0.0000581900000000, -0.0001488900000000 ] - [ 0.0000580800000000, 0.0002086100000000, 0.0001418900000000 ] - [ 0.0006543200000000, -0.0012100000000000, -0.0002653600000000 ] - [ 0.0000082800000000, -0.0002734000000000, 0.0000366500000000 ] - [ -0.0005490900000000, -0.0001709700000000, -0.0000587800000000 ] - [ -0.0000170400000000, 0.0000676800000000, -0.0001171600000000 ] - [ -0.0000184100000000, -0.0001300600000000, -0.0002416400000000 ] - [ -0.0022484400000000, -0.0007000200000000, 0.0002941100000000 ] - [ -0.0000376000000000, 0.0000716400000000, 0.0000769300000000 ] - [ 0.0000267300000000, 0.0000400600000000, -0.0002466600000000 ] - [ 0.0000495200000000, -0.0000284000000000, -0.0000902100000000 ] - [ -0.0019224700000000, -0.0003969300000000, 0.0014631300000000 ] - [ -0.0000417800000000, -0.0000071400000000, 0.0000768100000000 ] - [ -0.0000232400000000, -0.0000479100000000, -0.0001716500000000 ] - [ 0.0000004500000000, 0.0000761800000000, -0.0000467800000000 ] - [ -0.0002974700000000, 0.0000192800000000, -0.0004501300000000 ] - [ 0.0000020900000000, 0.0000699100000000, -0.0000046200000000 ] - [ 0.0000582300000000, 0.0003591200000000, -0.0016566700000000 ] - [ 0.0000088600000000, 0.0000178400000000, 0.0000228100000000 ] - [ -0.0015556000000000, 0.0010333600000000, 0.0005753200000000 ] - [ -0.0001271900000000, -0.0001404100000000, 0.0001456700000000 ] - [ 0.0000265800000000, -0.0000426300000000, -0.0002046600000000 ] - [ 0.0000166900000000, -0.0000441500000000, -0.0001226500000000 ] - [ -0.0000056900000000, -0.0000662100000000, -0.0002192900000000 ] - [ -0.0000153300000000, 0.0000090200000000, -0.0000352800000000 ] - [ -0.0019055500000000, 0.0002328800000000, 0.0003004700000000 ] - [ -0.0000656800000000, -0.0000114200000000, 0.0000974100000000 ] - [ 0.0007737700000000, 0.0010660300000000, 0.0021263000000000 ] - [ 0.0000159700000000, 0.0000040000000000, 0.0000175400000000 ] - [ 0.0000782800000000, 0.0000235800000000, -0.0001944500000000 ] - [ 0.0000411800000000, -0.0000337200000000, -0.0000577000000000 ] - [ 0.0014823000000000, 0.0011644600000000, -0.0000790500000000 ] - [ 0.0000781500000000, -0.0001283900000000, 0.0000749200000000 ] - [ -0.0000757900000000, -0.0000808000000000, -0.0002074400000000 ] - [ 0.0000099100000000, 0.0000274400000000, -0.0000836900000000 ] - [ -0.0021540100000000, 0.0025344800000000, 0.0013093100000000 ] - [ -0.0000028600000000, 0.0002024600000000, 0.0000547700000000 ] - [ -0.0001499200000000, 0.0001155800000000, -0.0002133300000000 ] - [ -0.0000472100000000, -0.0000088500000000, -0.0000455100000000 ] - [ 0.0000640200000000, -0.0000107700000000, -0.0000338600000000 ] - [ 0.0001743600000000, 0.0000967000000000, 0.0000683300000000 ] - [ 0.0000087200000000, 0.0001044900000000, 0.0000485600000000 ] - [ 0.0000349400000000, -0.0000782000000000, 0.0000006600000000 ] - [ -0.0002044600000000, -0.0012467300000000, -0.0001881100000000 ] - [ 0.0000100400000000, -0.0000597500000000, 0.0000281400000000 ] - [ -0.0000094100000000, -0.0000565700000000, -0.0002206400000000 ] - [ -0.0000078200000000, -0.0000356800000000, -0.0000695200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021846900000000, 0.0150225200000000, -0.0016498400000000 ] - [ 0.0000151400000000, 0.0002818700000000, -0.0000092300000000 ] - [ 0.0000594000000000, -0.0000876000000000, -0.0000055300000000 ] - [ -0.0000192400000000, 0.0001560300000000, 0.0000064600000000 ] - [ 0.0010719900000000, 0.0001548300000000, -0.0002726100000000 ] - [ -0.0005720600000000, 0.0002336600000000, 0.0001034000000000 ] - [ -0.0004152700000000, -0.0000130300000000, 0.0001387800000000 ] - [ 0.0003001400000000, 0.0000702200000000, -0.0001173100000000 ] - [ 0.0004260700000000, 0.0003720700000000, -0.0004656500000000 ] - [ -0.0005407700000000, 0.0004149400000000, 0.0006458800000000 ] - [ 0.0000430500000000, 0.0000342300000000, 0.0000034500000000 ] - [ -0.0000725300000000, 0.0000331500000000, 0.0000055000000000 ] - [ -0.0000561400000000, -0.0004600800000000, -0.0000689100000000 ] - [ 0.0000210100000000, 0.0001782100000000, 0.0000018200000000 ] - [ 0.0000851700000000, -0.0001830300000000, 0.0000273100000000 ] - [ -0.0000505200000000, 0.0001173800000000, 0.0000166100000000 ] - [ 0.0005640800000000, -0.0192342000000000, -0.0000983800000000 ] - [ 0.0002008900000000, 0.0003152900000000, -0.0001605400000000 ] - [ 0.0001599800000000, -0.0001588700000000, -0.0001731100000000 ] - [ 0.0002199700000000, 0.0000999300000000, -0.0001694900000000 ] - [ 0.0001542700000000, -0.0082153300000000, 0.0000947000000000 ] - [ -0.0002174400000000, 0.0002708200000000, 0.0001749000000000 ] - [ -0.0002230000000000, -0.0002306500000000, 0.0002375600000000 ] - [ -0.0002063200000000, 0.0001661400000000, 0.0001450600000000 ] - [ -0.0003199100000000, 0.0000518400000000, 0.0003992400000000 ] - [ 0.0004589100000000, 0.0002306600000000, -0.0006473000000000 ] - [ 0.0005370300000000, 0.0000497500000000, -0.0006147800000000 ] - [ -0.0000521000000000, 0.0002317900000000, 0.0000956800000000 ] - [ -0.0003930200000000, 0.0005996300000000, 0.0011962100000000 ] - [ -0.0001093100000000, 0.0006328100000000, -0.0003838900000000 ] - [ 0.0001001600000000, -0.0000164200000000, -0.0000348400000000 ] - [ -0.0003994500000000, -0.0000114500000000, 0.0003136800000000 ] - [ -0.0000019100000000, 0.0001073700000000, -0.0000673700000000 ] - [ 0.0005842000000000, 0.0001098600000000, -0.0002025800000000 ] - [ 0.0001846600000000, -0.0000270700000000, -0.0001314300000000 ] - [ 0.0002438700000000, -0.0000266400000000, -0.0002117600000000 ] - [ -0.0008251500000000, 0.0006609200000000, -0.0001192000000000 ] - [ 0.0005158700000000, 0.0006613700000000, 0.0005251900000000 ] - [ -0.0002134700000000, -0.0000219800000000, 0.0002554100000000 ] - [ -0.0001826800000000, -0.0000220600000000, 0.0000571200000000 ] - [ 0.0001646100000000, -0.0003808500000000, -0.0004381100000000 ] - [ 0.0001968900000000, 0.0002770300000000, -0.0001394700000000 ] - [ 0.0002717300000000, -0.0003815500000000, -0.0000603800000000 ] - [ 0.0002175600000000, 0.0002769300000000, -0.0002079800000000 ] - [ -0.0000960000000000, -0.0007488500000000, 0.0000465500000000 ] - [ -0.0002047900000000, 0.0003173400000000, 0.0001856600000000 ] - [ -0.0001937200000000, -0.0003694100000000, 0.0002452500000000 ] - [ -0.0001718700000000, 0.0001683500000000, 0.0001435900000000 ] - [ -0.0000813200000000, -0.0001946800000000, -0.0001006400000000 ] - [ 0.0000174200000000, 0.0000892500000000, 0.0002563500000000 ] - [ 0.0000036500000000, -0.0002015700000000, 0.0001678300000000 ] - [ -0.0000041900000000, 0.0002072500000000, -0.0001334000000000 ] - [ 0.0000541500000000, -0.0004514700000000, -0.0000871600000000 ] - [ 0.0005100900000000, 0.0020764900000000, -0.0003685000000000 ] - [ 0.0000418000000000, -0.0001250200000000, 0.0000224100000000 ] - [ 0.0000397100000000, 0.0000753800000000, -0.0000569500000000 ] - [ -0.0001157000000000, 0.0012134000000000, -0.0000029100000000 ] - [ -0.0000189500000000, -0.0002863700000000, 0.0000663900000000 ] - [ 0.0000242700000000, 0.0001489000000000, 0.0001107400000000 ] - [ 0.0000472400000000, -0.0001663200000000, -0.0000817400000000 ] - [ -0.0004555100000000, 0.0012929200000000, -0.0000659200000000 ] - [ -0.0000288300000000, -0.0003451700000000, -0.0000045700000000 ] - [ -0.0000453100000000, 0.0001069100000000, -0.0000003800000000 ] - [ -0.0000204600000000, -0.0001022800000000, 0.0000421600000000 ] - [ -0.0000583200000000, 0.0010254000000000, 0.0005823900000000 ] - [ -0.0000052200000000, -0.0002269800000000, 0.0000056800000000 ] - [ -0.0000648200000000, 0.0001262700000000, 0.0000107400000000 ] - [ -0.0000044300000000, -0.0001029400000000, -0.0000180200000000 ] - [ -0.0005687000000000, -0.0004047400000000, 0.0003941100000000 ] - [ 0.0001367400000000, -0.0006137000000000, -0.0001553100000000 ] - [ 0.0000134700000000, 0.0000471900000000, -0.0000732700000000 ] - [ -0.0000104800000000, -0.0001177900000000, 0.0000771300000000 ] - [ 0.0000527700000000, 0.0002295200000000, -0.0000337600000000 ] - [ -0.0000757700000000, -0.0001993100000000, 0.0000530900000000 ] - [ 0.0000301600000000, 0.0013846100000000, -0.0003605400000000 ] - [ 0.0000045000000000, -0.0002701200000000, -0.0000608700000000 ] - [ -0.0007883700000000, 0.0007439200000000, -0.0005556500000000 ] - [ 0.0000519300000000, -0.0003185500000000, 0.0000081700000000 ] - [ 0.0000230800000000, 0.0001230500000000, 0.0000091500000000 ] - [ 0.0000442300000000, -0.0001325700000000, -0.0000205600000000 ] - [ 0.0001094200000000, 0.0001731200000000, 0.0002703500000000 ] - [ -0.0000437200000000, -0.0002022500000000, -0.0001434300000000 ] - [ -0.0000435100000000, 0.0002182100000000, -0.0001546200000000 ] - [ 0.0000737000000000, -0.0001277900000000, 0.0000793200000000 ] - [ -0.0026278700000000, 0.0036673600000000, 0.0014175100000000 ] - [ -0.0000230900000000, -0.0004430200000000, 0.0000730800000000 ] - [ -0.0000194800000000, 0.0001344900000000, 0.0000684200000000 ] - [ -0.0000369700000000, -0.0000890900000000, -0.0000003100000000 ] - [ 0.0000057700000000, -0.0001435300000000, -0.0001676500000000 ] - [ 0.0000132900000000, -0.0000079200000000, 0.0003215500000000 ] - [ 0.0000000300000000, -0.0000700400000000, 0.0001651300000000 ] - [ -0.0000939900000000, 0.0000458200000000, -0.0002583500000000 ] - [ 0.0004995900000000, 0.0009998400000000, 0.0000651200000000 ] - [ 0.0000028800000000, -0.0003779400000000, -0.0000106100000000 ] - [ -0.0000031500000000, 0.0000341800000000, 0.0000457900000000 ] - [ -0.0000063600000000, -0.0001501900000000, -0.0000127700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0031540800000000, -0.0150176000000000, 0.0022379500000000 ] - [ -0.0000149000000000, -0.0002153900000000, 0.0000085800000000 ] - [ -0.0000544600000000, 0.0001541400000000, 0.0000045600000000 ] - [ 0.0000197200000000, -0.0000894700000000, -0.0000064200000000 ] - [ -0.0010698500000000, -0.0002208600000000, 0.0002723400000000 ] - [ 0.0005746300000000, -0.0003014900000000, -0.0001041700000000 ] - [ 0.0004153200000000, -0.0000554400000000, -0.0001388400000000 ] - [ -0.0002999800000000, -0.0001363600000000, 0.0001174300000000 ] - [ -0.0004244100000000, -0.0003061400000000, 0.0004634500000000 ] - [ 0.0005426700000000, -0.0003490200000000, -0.0006497500000000 ] - [ -0.0000419300000000, 0.0000322900000000, -0.0000035400000000 ] - [ 0.0000744900000000, 0.0000336100000000, -0.0000060800000000 ] - [ 0.0000565400000000, 0.0003901500000000, 0.0000704100000000 ] - [ -0.0000209900000000, -0.0002451100000000, -0.0000018200000000 ] - [ -0.0000826500000000, 0.0001170200000000, -0.0000279700000000 ] - [ 0.0000499900000000, -0.0001843700000000, -0.0000163900000000 ] - [ 0.0009619900000000, 0.0192583400000000, -0.0008946400000000 ] - [ 0.0002092200000000, -0.0003669500000000, -0.0001718000000000 ] - [ 0.0002491700000000, 0.0001074800000000, -0.0001547500000000 ] - [ 0.0001896300000000, -0.0001515700000000, -0.0001613000000000 ] - [ -0.0006278300000000, 0.0081673800000000, 0.0002726300000000 ] - [ -0.0001926000000000, -0.0003224700000000, 0.0001559900000000 ] - [ -0.0001909400000000, 0.0001794800000000, 0.0000978100000000 ] - [ -0.0002040300000000, -0.0002175900000000, 0.0001872500000000 ] - [ 0.0007295400000000, -0.0000004500000000, -0.0007299500000000 ] - [ -0.0000489600000000, -0.0001801800000000, 0.0003167200000000 ] - [ -0.0001245400000000, -0.0000025700000000, 0.0002824500000000 ] - [ 0.0004626300000000, -0.0001789900000000, -0.0004270800000000 ] - [ -0.0000182400000000, -0.0005476300000000, -0.0008618300000000 ] - [ -0.0003023500000000, -0.0005837200000000, 0.0007177900000000 ] - [ -0.0005107600000000, 0.0000657100000000, 0.0003684800000000 ] - [ -0.0000100100000000, 0.0000643800000000, 0.0000188900000000 ] - [ 0.0004118000000000, -0.0001621000000000, -0.0002647000000000 ] - [ -0.0001757500000000, -0.0001594700000000, -0.0001316100000000 ] - [ 0.0002252800000000, -0.0000246300000000, -0.0001989700000000 ] - [ 0.0001657200000000, -0.0000241800000000, -0.0001185100000000 ] - [ 0.0004112100000000, -0.0007127300000000, 0.0004487400000000 ] - [ -0.0009300100000000, -0.0007122200000000, -0.0001954200000000 ] - [ -0.0001974200000000, -0.0000292700000000, 0.0000776000000000 ] - [ -0.0002288200000000, -0.0000294100000000, 0.0002764500000000 ] - [ 0.0002411700000000, 0.0004342200000000, 0.0001089200000000 ] - [ 0.0002138100000000, -0.0002258200000000, -0.0001920800000000 ] - [ 0.0001343000000000, 0.0004336000000000, -0.0002689700000000 ] - [ 0.0001932100000000, -0.0002258600000000, -0.0001244300000000 ] - [ -0.0003223000000000, 0.0008004100000000, 0.0002868400000000 ] - [ -0.0002058600000000, -0.0002663900000000, 0.0001457300000000 ] - [ -0.0002190200000000, 0.0004211500000000, 0.0000906600000000 ] - [ -0.0002383100000000, -0.0001174400000000, 0.0001882000000000 ] - [ 0.0000258900000000, 0.0001692500000000, 0.0001367800000000 ] - [ -0.0000727900000000, -0.0001144500000000, -0.0002214900000000 ] - [ -0.0000590200000000, 0.0001770600000000, -0.0001300000000000 ] - [ -0.0000480100000000, -0.0002423800000000, 0.0001675300000000 ] - [ 0.0000015200000000, 0.0004249600000000, 0.0000504400000000 ] - [ -0.0004955400000000, -0.0021716200000000, 0.0003753400000000 ] - [ 0.0000132400000000, 0.0001002200000000, -0.0000596200000000 ] - [ 0.0000153900000000, -0.0001022500000000, 0.0000190900000000 ] - [ 0.0001679800000000, -0.0012220400000000, -0.0000764100000000 ] - [ 0.0000743000000000, 0.0003111100000000, -0.0001016900000000 ] - [ 0.0000306000000000, -0.0001236200000000, -0.0001493000000000 ] - [ 0.0000080400000000, 0.0001914400000000, 0.0000446900000000 ] - [ 0.0004421000000000, -0.0013004400000000, 0.0001295300000000 ] - [ -0.0000267600000000, 0.0003696400000000, 0.0000408800000000 ] - [ -0.0000101600000000, -0.0000827100000000, 0.0000352700000000 ] - [ -0.0000345200000000, 0.0001278200000000, -0.0000063500000000 ] - [ 0.0000551700000000, -0.0009402100000000, -0.0005889600000000 ] - [ 0.0000052500000000, 0.0003191400000000, -0.0000057300000000 ] - [ 0.0000654100000000, -0.0000320200000000, -0.0000210600000000 ] - [ 0.0000043100000000, 0.0001948100000000, 0.0000181100000000 ] - [ 0.0005858500000000, 0.0003668800000000, -0.0004045800000000 ] - [ -0.0001383100000000, 0.0005253000000000, 0.0001570800000000 ] - [ -0.0000134000000000, -0.0001389900000000, 0.0000719600000000 ] - [ 0.0000105400000000, 0.0000257000000000, -0.0000779000000000 ] - [ -0.0001081500000000, -0.0002553200000000, 0.0000685000000000 ] - [ 0.0000206400000000, 0.0001740900000000, -0.0000169200000000 ] - [ -0.0000939600000000, -0.0013986800000000, 0.0003740400000000 ] - [ -0.0000596300000000, 0.0002449500000000, 0.0000980400000000 ] - [ 0.0008487600000000, -0.0007599100000000, 0.0005308300000000 ] - [ 0.0000029600000000, 0.0002935000000000, -0.0000446400000000 ] - [ 0.0000321600000000, -0.0001474400000000, -0.0000474700000000 ] - [ 0.0000109000000000, 0.0001071700000000, -0.0000164200000000 ] - [ -0.0000473200000000, -0.0001378400000000, -0.0003092400000000 ] - [ 0.0000989300000000, 0.0002266100000000, 0.0001073700000000 ] - [ 0.0000984700000000, -0.0001935600000000, 0.0001167500000000 ] - [ -0.0000187700000000, 0.0001529900000000, -0.0001165800000000 ] - [ 0.0024911900000000, -0.0035798900000000, -0.0013334300000000 ] - [ -0.0000319000000000, 0.0004692800000000, -0.0000361800000000 ] - [ -0.0000360700000000, -0.0001079400000000, -0.0000333700000000 ] - [ -0.0000182900000000, 0.0001140400000000, 0.0000365200000000 ] - [ -0.0000057400000000, 0.0002349300000000, 0.0001673700000000 ] - [ -0.0000132700000000, 0.0001015100000000, -0.0003227500000000 ] - [ 0.0000002300000000, 0.0001624900000000, -0.0001649600000000 ] - [ 0.0000946700000000, 0.0000445900000000, 0.0002586800000000 ] - [ -0.0005004100000000, -0.0010925300000000, -0.0000597000000000 ] - [ -0.0000029800000000, 0.0002859700000000, 0.0000108500000000 ] - [ 0.0000031800000000, -0.0001264500000000, -0.0000479700000000 ] - [ 0.0000063400000000, 0.0000583800000000, 0.0000122300000000 ]- atom: 17 displacement: [ -0.0034660034056066, 0.0000000000000000, 0.0093801290178933 ] forces: - [ -0.1341457700000000, -0.0027313600000000, 0.0925131800000000 ] - [ -0.0002741200000000, 0.0000317300000000, 0.0000559000000000 ] - [ 0.0014420100000000, 0.0000025200000000, -0.0002202500000000 ] - [ 0.0003079800000000, 0.0000369300000000, -0.0000770900000000 ] - [ 0.0004388400000000, 0.0003762800000000, -0.0000758100000000 ] - [ 0.0002173300000000, -0.0002837700000000, -0.0000123100000000 ] - [ 0.0006188600000000, -0.0003772600000000, -0.0001957200000000 ] - [ 0.0003879700000000, 0.0002413600000000, -0.0001009900000000 ] - [ -0.0003888700000000, -0.0001108700000000, -0.0002808800000000 ] - [ -0.0002807900000000, 0.0001083800000000, -0.0003044500000000 ] - [ 0.0004219100000000, 0.0000523500000000, -0.0000531600000000 ] - [ 0.0004623100000000, 0.0000162500000000, -0.0000842200000000 ] - [ -0.0000684600000000, -0.0001820900000000, 0.0002051400000000 ] - [ -0.0000961800000000, -0.0000043700000000, 0.0000411200000000 ] - [ 0.0006080600000000, 0.0001078100000000, 0.0000204800000000 ] - [ 0.0000110700000000, -0.0000601800000000, 0.0000121500000000 ] - [ 0.1572328500000000, 0.0003074900000000, -0.1119198800000000 ] - [ 0.0003120100000000, -0.0000198000000000, -0.0004146700000000 ] - [ -0.0005766800000000, -0.0000192300000000, 0.0008703300000000 ] - [ 0.0000546500000000, -0.0000354000000000, 0.0000958200000000 ] - [ -0.0172953200000000, 0.0001908000000000, 0.0043083100000000 ] - [ -0.0000688600000000, -0.0000397100000000, -0.0000647000000000 ] - [ -0.0008977700000000, -0.0000973200000000, 0.0015233500000000 ] - [ -0.0003433700000000, -0.0000070700000000, 0.0004114900000000 ] - [ 0.0000259200000000, 0.0005626100000000, 0.0003209300000000 ] - [ 0.0001530600000000, -0.0003089800000000, 0.0001649600000000 ] - [ 0.0000101200000000, -0.0006857300000000, 0.0003173600000000 ] - [ 0.0000352000000000, 0.0005662100000000, 0.0001194200000000 ] - [ 0.0000585400000000, 0.0010553300000000, 0.0003648200000000 ] - [ -0.0000837600000000, -0.0005239800000000, 0.0002947800000000 ] - [ -0.0005117400000000, -0.0002684300000000, 0.0007511500000000 ] - [ -0.0003788200000000, 0.0002313100000000, 0.0005453300000000 ] - [ -0.0000344600000000, -0.0001898200000000, -0.0010028400000000 ] - [ 0.0001027700000000, 0.0001373100000000, -0.0009497600000000 ] - [ 0.0000197200000000, -0.0000831100000000, 0.0002855300000000 ] - [ -0.0000068700000000, 0.0000123600000000, 0.0002751800000000 ] - [ -0.0002082900000000, -0.0001162000000000, -0.0005778100000000 ] - [ -0.0001959100000000, 0.0000273200000000, -0.0005751500000000 ] - [ -0.0003762300000000, 0.0000851600000000, 0.0005759300000000 ] - [ -0.0004052200000000, -0.0001125200000000, 0.0005648900000000 ] - [ 0.0004610700000000, -0.0000480000000000, 0.0007346800000000 ] - [ 0.0002905600000000, 0.0000693000000000, -0.0001443000000000 ] - [ -0.0003811100000000, 0.0002701400000000, 0.0004253400000000 ] - [ 0.0001657400000000, -0.0000015700000000, -0.0001886300000000 ] - [ -0.0013599900000000, -0.0001267500000000, -0.0000217300000000 ] - [ -0.0001881900000000, 0.0000446500000000, 0.0000307600000000 ] - [ -0.0004086000000000, 0.0000944900000000, 0.0012563800000000 ] - [ -0.0001619900000000, -0.0000063700000000, 0.0002409500000000 ] - [ -0.0001070800000000, -0.0001523300000000, -0.0001785000000000 ] - [ -0.0000821500000000, 0.0002854900000000, -0.0004495200000000 ] - [ 0.0000298400000000, 0.0002675500000000, 0.0001492200000000 ] - [ 0.0004664200000000, -0.0012804100000000, -0.0003538500000000 ] - [ 0.0001164100000000, -0.0003214200000000, 0.0002634500000000 ] - [ -0.0001997900000000, -0.0004584400000000, 0.0009316900000000 ] - [ -0.0000432600000000, 0.0001034300000000, -0.0002276000000000 ] - [ 0.0000400200000000, -0.0001523900000000, -0.0004218200000000 ] - [ -0.0017736900000000, -0.0006481200000000, 0.0013768500000000 ] - [ -0.0000045500000000, 0.0001402200000000, 0.0000908800000000 ] - [ 0.0000091900000000, 0.0001940200000000, -0.0004496400000000 ] - [ 0.0000713800000000, -0.0000961400000000, -0.0001508100000000 ] - [ -0.0008150900000000, -0.0004663900000000, 0.0025528000000000 ] - [ -0.0000880600000000, -0.0000627200000000, 0.0002182900000000 ] - [ -0.0001063900000000, -0.0000481400000000, -0.0004216500000000 ] - [ 0.0000049100000000, 0.0000927100000000, -0.0001344800000000 ] - [ 0.0000961700000000, 0.0005948400000000, 0.0032488600000000 ] - [ 0.0000127400000000, 0.0001109800000000, 0.0000260300000000 ] - [ 0.0001537400000000, 0.0003559800000000, -0.0016266600000000 ] - [ 0.0000093800000000, -0.0000263300000000, -0.0000134000000000 ] - [ -0.0009127500000000, 0.0009316300000000, 0.0015667300000000 ] - [ -0.0000923100000000, -0.0001215400000000, 0.0003535400000000 ] - [ 0.0000282100000000, -0.0000822900000000, -0.0004094000000000 ] - [ 0.0000234100000000, -0.0000350500000000, -0.0002565900000000 ] - [ 0.0000235500000000, -0.0002122400000000, -0.0004082400000000 ] - [ -0.0000069300000000, 0.0000395700000000, -0.0000752600000000 ] - [ -0.0011027800000000, -0.0001190900000000, 0.0019782000000000 ] - [ -0.0000524100000000, -0.0000669700000000, 0.0001098500000000 ] - [ -0.0007641600000000, 0.0000478100000000, 0.0020279900000000 ] - [ -0.0000107400000000, 0.0000258800000000, 0.0001235700000000 ] - [ -0.0000389400000000, 0.0001111100000000, -0.0004983800000000 ] - [ 0.0000444700000000, -0.0000522100000000, -0.0001356900000000 ] - [ 0.0008862300000000, 0.0013071600000000, -0.0002712700000000 ] - [ 0.0000717400000000, -0.0001565800000000, 0.0000926800000000 ] - [ -0.0001795400000000, -0.0002966300000000, -0.0005298700000000 ] - [ -0.0000083300000000, 0.0000637300000000, -0.0001601500000000 ] - [ -0.0016835200000000, 0.0021533800000000, 0.0019725800000000 ] - [ 0.0000466500000000, 0.0002404000000000, 0.0002148100000000 ] - [ -0.0000644500000000, 0.0001466000000000, -0.0004380600000000 ] - [ -0.0000672800000000, -0.0000236800000000, -0.0001463000000000 ] - [ 0.0000173000000000, -0.0001220000000000, 0.0000294100000000 ] - [ 0.0000511500000000, 0.0003790600000000, -0.0000406300000000 ] - [ -0.0000107400000000, 0.0002629600000000, -0.0000966700000000 ] - [ -0.0000624800000000, -0.0003163400000000, -0.0001895200000000 ] - [ 0.0013532600000000, -0.0006496100000000, 0.0013070300000000 ] - [ -0.0000025800000000, -0.0000030300000000, 0.0001146500000000 ] - [ 0.0000329000000000, -0.0000164000000000, -0.0005819500000000 ] - [ -0.0000103100000000, -0.0000562500000000, -0.0001445200000000 ]- atom: 17 displacement: [ 0.0034660034056066, 0.0000000000000000, -0.0093801290178933 ] forces: - [ 0.1400333500000000, 0.0029482300000000, -0.0948503300000000 ] - [ 0.0002719900000000, 0.0000348700000000, -0.0000550200000000 ] - [ -0.0014387700000000, 0.0000641000000000, 0.0002196500000000 ] - [ -0.0003069000000000, 0.0000296200000000, 0.0000763600000000 ] - [ -0.0004444000000000, -0.0004430400000000, 0.0000783100000000 ] - [ -0.0002192600000000, 0.0002171000000000, 0.0000128800000000 ] - [ -0.0006160800000000, 0.0003102900000000, 0.0001941500000000 ] - [ -0.0003868800000000, -0.0003076400000000, 0.0001004700000000 ] - [ 0.0003821800000000, 0.0001767600000000, 0.0002847300000000 ] - [ 0.0002755200000000, -0.0000408000000000, 0.0003085200000000 ] - [ -0.0004204200000000, 0.0000146200000000, 0.0000522100000000 ] - [ -0.0004616700000000, 0.0000503100000000, 0.0000837000000000 ] - [ 0.0000732400000000, 0.0001162600000000, -0.0002026100000000 ] - [ 0.0000961200000000, -0.0000624200000000, -0.0000413700000000 ] - [ -0.0006059800000000, -0.0001743700000000, -0.0000212200000000 ] - [ -0.0000102300000000, -0.0000067800000000, -0.0000125300000000 ] - [ -0.1628375100000000, -0.0005785900000000, 0.1138334100000000 ] - [ 0.0000935500000000, -0.0000326900000000, 0.0000859300000000 ] - [ 0.0009784400000000, -0.0000328200000000, -0.0011962500000000 ] - [ 0.0003499300000000, -0.0000169300000000, -0.0004232600000000 ] - [ 0.0170450500000000, -0.0002471200000000, -0.0039682800000000 ] - [ -0.0003341000000000, -0.0000129200000000, 0.0003911500000000 ] - [ 0.0004931000000000, 0.0000450400000000, -0.0011935600000000 ] - [ -0.0000623100000000, -0.0000454400000000, -0.0000831300000000 ] - [ 0.0003779400000000, -0.0005081100000000, -0.0006472400000000 ] - [ 0.0002499900000000, 0.0003601600000000, -0.0004912800000000 ] - [ 0.0003887600000000, 0.0007369400000000, -0.0006403400000000 ] - [ 0.0003692100000000, -0.0005133000000000, -0.0004469900000000 ] - [ -0.0004575400000000, -0.0010046100000000, -0.0000451900000000 ] - [ -0.0003164200000000, 0.0005763500000000, 0.0000291800000000 ] - [ 0.0001083000000000, 0.0003214200000000, -0.0004247200000000 ] - [ -0.0000275400000000, -0.0001797200000000, -0.0002170800000000 ] - [ 0.0004414600000000, 0.0001399200000000, 0.0006707400000000 ] - [ 0.0003032600000000, -0.0001906700000000, 0.0006206800000000 ] - [ 0.0003826900000000, 0.0000311000000000, -0.0006116300000000 ] - [ 0.0004097000000000, -0.0000647100000000, -0.0006016700000000 ] - [ -0.0001911800000000, 0.0000587800000000, 0.0009055900000000 ] - [ -0.0002025000000000, -0.0000766300000000, 0.0009012900000000 ] - [ -0.0000276000000000, -0.0001367900000000, -0.0002487400000000 ] - [ 0.0000017500000000, 0.0000600200000000, -0.0002378100000000 ] - [ -0.0000600400000000, 0.0001000000000000, -0.0010634900000000 ] - [ 0.0001126500000000, -0.0000172900000000, -0.0001830800000000 ] - [ 0.0007881000000000, -0.0002167900000000, -0.0007489000000000 ] - [ 0.0002354800000000, 0.0000535300000000, -0.0001369500000000 ] - [ 0.0009554300000000, 0.0001766700000000, 0.0003490900000000 ] - [ -0.0002152400000000, 0.0000074300000000, 0.0002956500000000 ] - [ 0.0000048800000000, -0.0000420200000000, -0.0009268200000000 ] - [ -0.0002401800000000, 0.0000585100000000, 0.0000855000000000 ] - [ 0.0000516300000000, 0.0001274900000000, 0.0002147100000000 ] - [ 0.0000261700000000, -0.0003086500000000, 0.0004839300000000 ] - [ -0.0000854700000000, -0.0002922400000000, -0.0001137400000000 ] - [ -0.0005209300000000, 0.0012574100000000, 0.0003912300000000 ] - [ -0.0000613300000000, 0.0002961000000000, -0.0002988600000000 ] - [ 0.0002361100000000, 0.0003943000000000, -0.0009549000000000 ] - [ 0.0000985900000000, -0.0001280200000000, 0.0001907200000000 ] - [ 0.0000155400000000, 0.0001278200000000, 0.0003852200000000 ] - [ 0.0018461200000000, 0.0006347600000000, -0.0014700000000000 ] - [ 0.0000600700000000, -0.0001149600000000, -0.0001275300000000 ] - [ 0.0000466200000000, -0.0001683600000000, 0.0004122800000000 ] - [ -0.0000158600000000, 0.0001208100000000, 0.0001142800000000 ] - [ 0.0007578500000000, 0.0004966700000000, -0.0025195800000000 ] - [ 0.0000326800000000, 0.0000879400000000, -0.0001816800000000 ] - [ 0.0000506000000000, 0.0000731500000000, 0.0004572300000000 ] - [ -0.0000602400000000, -0.0000679200000000, 0.0001701000000000 ] - [ -0.0000971200000000, -0.0004658900000000, -0.0030571300000000 ] - [ -0.0000128400000000, -0.0000204700000000, -0.0000260400000000 ] - [ -0.0001524100000000, -0.0002659000000000, 0.0016269600000000 ] - [ -0.0000094000000000, 0.0001165600000000, 0.0000130400000000 ] - [ 0.0009212800000000, -0.0010178400000000, -0.0015699200000000 ] - [ 0.0000928200000000, 0.0000296000000000, -0.0003537100000000 ] - [ -0.0000281700000000, -0.0000084500000000, 0.0004087000000000 ] - [ -0.0000233600000000, -0.0000550600000000, 0.0002561400000000 ] - [ -0.0000783200000000, 0.0001864300000000, 0.0004433500000000 ] - [ -0.0000485400000000, -0.0000642300000000, 0.0001115000000000 ] - [ 0.0010452400000000, 0.0001305400000000, -0.0020160300000000 ] - [ -0.0000028600000000, 0.0000420800000000, -0.0000738700000000 ] - [ 0.0008282200000000, -0.0000728000000000, -0.0020619800000000 ] - [ 0.0000662000000000, -0.0000505900000000, -0.0001596300000000 ] - [ 0.0000941400000000, -0.0001360000000000, 0.0004614700000000 ] - [ 0.0000109400000000, 0.0000275500000000, 0.0000989300000000 ] - [ -0.0008321900000000, -0.0012840500000000, 0.0002356600000000 ] - [ -0.0000165500000000, 0.0001815200000000, -0.0001291300000000 ] - [ 0.0002334600000000, 0.0003195500000000, 0.0004919500000000 ] - [ 0.0000636500000000, -0.0000386900000000, 0.0001237000000000 ] - [ 0.0015765300000000, -0.0020650300000000, -0.0019224200000000 ] - [ -0.0001018100000000, -0.0002148300000000, -0.0001778500000000 ] - [ 0.0000092400000000, -0.0001218900000000, 0.0004736600000000 ] - [ 0.0000118900000000, 0.0000485600000000, 0.0001823600000000 ] - [ -0.0000168700000000, 0.0002119400000000, -0.0000293600000000 ] - [ -0.0000504800000000, -0.0002882700000000, 0.0000413100000000 ] - [ 0.0000109400000000, -0.0001725800000000, 0.0000959800000000 ] - [ 0.0000623100000000, 0.0004066000000000, 0.0001888400000000 ] - [ -0.0013532200000000, 0.0005642400000000, -0.0013002200000000 ] - [ 0.0000024700000000, -0.0000866400000000, -0.0001144600000000 ] - [ -0.0000329500000000, -0.0000738500000000, 0.0005809000000000 ] - [ 0.0000103300000000, -0.0000342200000000, 0.0001442200000000 ]- atom: 49 displacement: [ 0.0099999641334052, 0.0000000000000000, -0.0000267830284010 ] forces: - [ -0.0000806800000000, 0.0000105700000000, 0.0000219000000000 ] - [ -0.0000545000000000, 0.0000530000000000, 0.0000340500000000 ] - [ 0.0001092100000000, 0.0000623200000000, -0.0000328800000000 ] - [ 0.0010386600000000, -0.0000387600000000, -0.0004601800000000 ] - [ -0.0012138800000000, 0.0025622700000000, 0.0036601400000000 ] - [ -0.0000652800000000, -0.0000553000000000, 0.0000349000000000 ] - [ -0.0000227500000000, -0.0000327800000000, -0.0000045700000000 ] - [ 0.0000431900000000, -0.0000275200000000, -0.0000162500000000 ] - [ 0.0000421600000000, 0.0000783600000000, -0.0000403800000000 ] - [ 0.0000203300000000, 0.0000065400000000, -0.0000077800000000 ] - [ -0.0002128600000000, -0.0013872300000000, 0.0032900800000000 ] - [ -0.0000455000000000, 0.0000413100000000, 0.0000213100000000 ] - [ 0.0000651700000000, -0.0000610700000000, -0.0000251300000000 ] - [ 0.0018546600000000, 0.0003410700000000, -0.0010030600000000 ] - [ -0.0000381200000000, -0.0000120800000000, 0.0000096400000000 ] - [ -0.0001693800000000, -0.0000683800000000, 0.0000501700000000 ] - [ 0.0002340700000000, -0.0000790200000000, -0.0002401200000000 ] - [ 0.0002512600000000, 0.0000187500000000, -0.0002054000000000 ] - [ 0.0001205500000000, 0.0000054000000000, -0.0001364300000000 ] - [ -0.0004797800000000, -0.0000055200000000, 0.0001106500000000 ] - [ -0.0001614900000000, -0.0000396800000000, 0.0001074200000000 ] - [ -0.0001596200000000, -0.0000380200000000, 0.0001971400000000 ] - [ -0.0001867500000000, -0.0000519200000000, 0.0002673600000000 ] - [ 0.0003616500000000, -0.0005195800000000, 0.0001471700000000 ] - [ 0.0020971200000000, 0.0004444200000000, -0.0003175700000000 ] - [ 0.0002201100000000, 0.0000266700000000, -0.0002259400000000 ] - [ 0.0002005400000000, 0.0000432100000000, -0.0002505900000000 ] - [ 0.0001765600000000, 0.0000183900000000, -0.0001407600000000 ] - [ 0.0020675900000000, -0.0001141700000000, -0.0009230600000000 ] - [ -0.0001401400000000, -0.0000214400000000, 0.0001553500000000 ] - [ -0.0002053400000000, 0.0000222000000000, 0.0001474300000000 ] - [ -0.0002268900000000, 0.0000454600000000, 0.0002046200000000 ] - [ 0.0001823600000000, 0.0000552800000000, -0.0001183000000000 ] - [ 0.0001928500000000, -0.0000740600000000, -0.0001482900000000 ] - [ 0.0020890500000000, 0.0000389800000000, -0.0006293900000000 ] - [ 0.0002436600000000, 0.0000067700000000, -0.0001784500000000 ] - [ -0.0002570000000000, -0.0000208000000000, 0.0000771700000000 ] - [ -0.0002192700000000, -0.0000423000000000, 0.0001789800000000 ] - [ -0.0009254000000000, 0.0007904000000000, -0.0009573600000000 ] - [ -0.0001936400000000, -0.0000501600000000, 0.0001289300000000 ] - [ 0.0001810900000000, 0.0000214200000000, -0.0000966500000000 ] - [ 0.0023313800000000, 0.0026279000000000, -0.0011514800000000 ] - [ 0.0002249500000000, 0.0000348100000000, -0.0002009500000000 ] - [ 0.0003276500000000, 0.0000174700000000, -0.0001590300000000 ] - [ -0.0002559700000000, -0.0000457300000000, 0.0001941300000000 ] - [ -0.0016542700000000, 0.0001000000000000, 0.0005452800000000 ] - [ -0.0001881100000000, 0.0000716500000000, 0.0001345800000000 ] - [ -0.0001027800000000, -0.0000451000000000, -0.0000151300000000 ] - [ -0.0132577700000000, -0.0051562100000000, -0.0033431400000000 ] - [ -0.0000234300000000, 0.0000050800000000, 0.0000184200000000 ] - [ -0.0000248000000000, -0.0000231600000000, 0.0000324500000000 ] - [ -0.0000355800000000, -0.0000067100000000, 0.0000190400000000 ] - [ 0.0002952700000000, -0.0000820900000000, 0.0006820200000000 ] - [ 0.0000296800000000, 0.0000241600000000, -0.0000139900000000 ] - [ 0.0001207900000000, 0.0000240400000000, 0.0000837300000000 ] - [ 0.0000291300000000, -0.0000268000000000, -0.0000226200000000 ] - [ 0.0000372300000000, 0.0000226800000000, -0.0000040800000000 ] - [ 0.0000282600000000, 0.0000001400000000, 0.0000072400000000 ] - [ 0.0000238600000000, 0.0000195700000000, -0.0000321700000000 ] - [ 0.0029786200000000, -0.0005489400000000, -0.0002409700000000 ] - [ -0.0000304100000000, 0.0000509200000000, 0.0000231200000000 ] - [ -0.0001081000000000, -0.0000246300000000, -0.0003797900000000 ] - [ -0.0000305900000000, -0.0000088700000000, 0.0000122700000000 ] - [ -0.0001068300000000, 0.0000026600000000, -0.0005204100000000 ] - [ -0.0000298800000000, 0.0001734000000000, -0.0000159400000000 ] - [ -0.0002168900000000, -0.0005849300000000, 0.0003811500000000 ] - [ 0.0000051900000000, 0.0000228100000000, 0.0000266900000000 ] - [ 0.0000132500000000, 0.0000655200000000, -0.0000483600000000 ] - [ -0.0000057100000000, -0.0000619300000000, 0.0001148500000000 ] - [ -0.0000072400000000, -0.0000255000000000, -0.0000162600000000 ] - [ 0.0006038900000000, 0.0006633900000000, -0.0007320500000000 ] - [ 0.0000313200000000, -0.0001052600000000, 0.0000132300000000 ] - [ 0.0001369200000000, -0.0000247100000000, -0.0001244700000000 ] - [ 0.0001377000000000, -0.0000017500000000, 0.0001311300000000 ] - [ -0.0000209800000000, -0.0000197300000000, 0.0000612500000000 ] - [ -0.0000210200000000, 0.0000075400000000, 0.0000161800000000 ] - [ -0.0000191800000000, 0.0000396800000000, -0.0000051500000000 ] - [ -0.0000195300000000, 0.0000730800000000, -0.0001170300000000 ] - [ -0.0000148600000000, -0.0000749300000000, -0.0000086800000000 ] - [ -0.0000153200000000, -0.0000024200000000, -0.0000807200000000 ] - [ 0.0000251000000000, 0.0000017500000000, 0.0000133300000000 ] - [ 0.0000232600000000, 0.0000279800000000, -0.0000352000000000 ] - [ -0.0007817800000000, -0.0009422800000000, -0.0000244300000000 ] - [ -0.0000998500000000, 0.0000909300000000, 0.0000783400000000 ] - [ 0.0000282800000000, 0.0000492600000000, 0.0001288000000000 ] - [ 0.0000027600000000, 0.0000607200000000, 0.0000057600000000 ] - [ 0.0000290200000000, -0.0000846100000000, 0.0001305900000000 ] - [ 0.0000028200000000, 0.0000233600000000, 0.0000180800000000 ] - [ 0.0017172100000000, -0.0004911300000000, -0.0012195800000000 ] - [ 0.0000041700000000, 0.0000938600000000, 0.0000054200000000 ] - [ -0.0000129100000000, 0.0000686400000000, 0.0000730900000000 ] - [ -0.0000006700000000, 0.0000370700000000, -0.0000091800000000 ] - [ -0.0000005400000000, -0.0000216700000000, 0.0000218400000000 ] - [ 0.0000219600000000, -0.0000925900000000, -0.0000315000000000 ] - [ -0.0000011200000000, -0.0000848800000000, -0.0000166900000000 ] - [ 0.0011428500000000, 0.0021334800000000, 0.0029111100000000 ]- atom: 49 displacement: [ -0.0099999641334052, 0.0000000000000000, 0.0000267830284010 ] forces: - [ 0.0000805100000000, 0.0000562000000000, -0.0000218300000000 ] - [ 0.0000552900000000, 0.0000135700000000, -0.0000345600000000 ] - [ -0.0001086500000000, 0.0000043700000000, 0.0000326600000000 ] - [ -0.0010283600000000, 0.0001082600000000, 0.0004549100000000 ] - [ 0.0012265700000000, -0.0026409400000000, -0.0036680000000000 ] - [ 0.0000647400000000, -0.0000114200000000, -0.0000347500000000 ] - [ 0.0000225300000000, -0.0000337900000000, 0.0000046600000000 ] - [ -0.0000424800000000, -0.0000391600000000, 0.0000159500000000 ] - [ -0.0000418800000000, -0.0000114200000000, 0.0000405700000000 ] - [ -0.0000201300000000, 0.0000598800000000, 0.0000075600000000 ] - [ 0.0002159100000000, 0.0014333600000000, -0.0032484800000000 ] - [ 0.0000457800000000, 0.0000253900000000, -0.0000214700000000 ] - [ -0.0000643000000000, -0.0000059800000000, 0.0000244300000000 ] - [ -0.0018599900000000, -0.0003997300000000, 0.0010076400000000 ] - [ 0.0000376000000000, -0.0000545700000000, -0.0000093000000000 ] - [ 0.0001687500000000, 0.0000015800000000, -0.0000499700000000 ] - [ 0.0001782600000000, 0.0000277200000000, -0.0000926600000000 ] - [ 0.0001594200000000, -0.0000701100000000, -0.0001267900000000 ] - [ 0.0002914900000000, -0.0000564400000000, -0.0001958500000000 ] - [ 0.0008826100000000, -0.0000500000000000, -0.0004410200000000 ] - [ -0.0002504000000000, -0.0000113100000000, 0.0002249700000000 ] - [ -0.0002512500000000, -0.0000135400000000, 0.0001352200000000 ] - [ -0.0002253900000000, 0.0000011300000000, 0.0000655000000000 ] - [ -0.0007797600000000, 0.0004875700000000, 0.0001957500000000 ] - [ -0.0017552100000000, -0.0004528900000000, -0.0000500300000000 ] - [ 0.0001917700000000, 0.0000246900000000, -0.0001067400000000 ] - [ 0.0002112300000000, 0.0000081800000000, -0.0000817800000000 ] - [ 0.0002333800000000, 0.0000328700000000, -0.0001904500000000 ] - [ -0.0024827700000000, 0.0001697100000000, 0.0012626100000000 ] - [ -0.0002710600000000, 0.0000723200000000, 0.0001766800000000 ] - [ -0.0002059800000000, 0.0000292700000000, 0.0001847700000000 ] - [ -0.0001837000000000, 0.0000059800000000, 0.0001275800000000 ] - [ 0.0002279600000000, -0.0001060000000000, -0.0002127600000000 ] - [ 0.0002183400000000, 0.0000224200000000, -0.0001840500000000 ] - [ -0.0016670800000000, -0.0000871100000000, 0.0002842000000000 ] - [ 0.0001675100000000, -0.0000578200000000, -0.0001536400000000 ] - [ -0.0001542900000000, -0.0000302100000000, 0.0002547800000000 ] - [ -0.0001918400000000, -0.0000090200000000, 0.0001530700000000 ] - [ 0.0005383700000000, -0.0008437300000000, 0.0012928100000000 ] - [ -0.0002177800000000, -0.0000012700000000, 0.0002033700000000 ] - [ 0.0002306700000000, 0.0000297900000000, -0.0002356400000000 ] - [ -0.0018677200000000, -0.0024982300000000, 0.0007830800000000 ] - [ 0.0001867000000000, 0.0000164200000000, -0.0001316800000000 ] - [ 0.0000837500000000, 0.0000337500000000, -0.0001732500000000 ] - [ -0.0001564200000000, 0.0000960800000000, 0.0001382400000000 ] - [ 0.0012512000000000, -0.0000553500000000, -0.0002140100000000 ] - [ -0.0002237200000000, -0.0000203800000000, 0.0001978000000000 ] - [ -0.0003081600000000, 0.0000960700000000, 0.0003465700000000 ] - [ 0.0131880500000000, 0.0050954600000000, 0.0033921800000000 ] - [ -0.0000317900000000, -0.0000304000000000, 0.0000181400000000 ] - [ -0.0000304600000000, -0.0000021300000000, 0.0000041400000000 ] - [ -0.0000196800000000, -0.0000189200000000, 0.0000174500000000 ] - [ -0.0002389600000000, 0.0000562600000000, -0.0007220800000000 ] - [ 0.0000254500000000, -0.0000494300000000, -0.0000224900000000 ] - [ -0.0000650800000000, -0.0000493200000000, -0.0001199300000000 ] - [ 0.0000262000000000, 0.0000010700000000, -0.0000139100000000 ] - [ 0.0000180200000000, 0.0000025200000000, -0.0000324700000000 ] - [ 0.0000270300000000, 0.0000253300000000, -0.0000436500000000 ] - [ 0.0000312500000000, 0.0000060000000000, -0.0000045000000000 ] - [ -0.0029450300000000, 0.0005845900000000, 0.0002095100000000 ] - [ -0.0000246400000000, -0.0000254100000000, 0.0000136300000000 ] - [ 0.0000510200000000, 0.0000502200000000, 0.0004155500000000 ] - [ -0.0000247300000000, 0.0000340700000000, 0.0000242400000000 ] - [ 0.0000530800000000, 0.0000238800000000, 0.0005572000000000 ] - [ 0.0000290600000000, -0.0000813900000000, 0.0000159500000000 ] - [ 0.0002198900000000, 0.0006750000000000, -0.0003797000000000 ] - [ -0.0000052300000000, 0.0000691700000000, -0.0000270100000000 ] - [ -0.0000132300000000, 0.0000265900000000, 0.0000480300000000 ] - [ 0.0000057200000000, -0.0000300800000000, -0.0001148600000000 ] - [ 0.0000072200000000, -0.0000663300000000, 0.0000160400000000 ] - [ -0.0006057300000000, -0.0007618600000000, 0.0007363100000000 ] - [ -0.0000311600000000, 0.0000126200000000, -0.0000130400000000 ] - [ -0.0001920400000000, -0.0000009500000000, 0.0001596800000000 ] - [ -0.0001926700000000, -0.0000224500000000, -0.0000944300000000 ] - [ -0.0000342600000000, -0.0000057700000000, -0.0000245300000000 ] - [ -0.0000340700000000, -0.0000325800000000, 0.0000204100000000 ] - [ 0.0000748500000000, -0.0000654500000000, -0.0000311500000000 ] - [ 0.0000751200000000, -0.0000980600000000, 0.0000807100000000 ] - [ 0.0000701700000000, 0.0000490900000000, -0.0000279000000000 ] - [ 0.0000701100000000, -0.0000226300000000, 0.0000434800000000 ] - [ 0.0000301600000000, 0.0000236100000000, -0.0000497500000000 ] - [ 0.0000318600000000, -0.0000023700000000, -0.0000014700000000 ] - [ 0.0008298900000000, 0.0009771500000000, -0.0000124800000000 ] - [ 0.0001545400000000, -0.0000659600000000, -0.0001144000000000 ] - [ -0.0000841700000000, -0.0000245800000000, -0.0000918000000000 ] - [ -0.0000578500000000, -0.0000349300000000, 0.0000307900000000 ] - [ -0.0000834900000000, 0.0001095600000000, -0.0000935800000000 ] - [ -0.0000578700000000, 0.0000021100000000, 0.0000184500000000 ] - [ -0.0017016100000000, 0.0005767400000000, 0.0012047300000000 ] - [ -0.0000041600000000, -0.0000016400000000, -0.0000054200000000 ] - [ 0.0000129800000000, 0.0000234700000000, -0.0000729400000000 ] - [ 0.0000006400000000, 0.0000547000000000, 0.0000091700000000 ] - [ 0.0000005300000000, -0.0000702800000000, -0.0000215800000000 ] - [ -0.0000219200000000, 0.0000005200000000, 0.0000314400000000 ] - [ 0.0000008200000000, -0.0000070300000000, 0.0000166100000000 ] - [ -0.0011458400000000, -0.0022059700000000, -0.0028854700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001308200000000, -0.0000759200000000, 0.0000330200000000 ] - [ 0.0002032300000000, 0.0001105000000000, -0.0000232600000000 ] - [ 0.0003015600000000, -0.0002321000000000, -0.0001427900000000 ] - [ -0.0016248800000000, -0.0000418100000000, 0.0007313100000000 ] - [ 0.0023411700000000, 0.0040809500000000, 0.0043587800000000 ] - [ 0.0001035900000000, -0.0002777200000000, -0.0000132300000000 ] - [ 0.0000958300000000, 0.0000517600000000, -0.0000071600000000 ] - [ -0.0000997100000000, -0.0001451700000000, 0.0000292300000000 ] - [ -0.0001005100000000, 0.0001844100000000, -0.0000055100000000 ] - [ 0.0000430400000000, -0.0000855100000000, -0.0000084600000000 ] - [ -0.0012484100000000, 0.0012495800000000, -0.0015008800000000 ] - [ -0.0000358900000000, -0.0001821800000000, -0.0000056200000000 ] - [ -0.0002298300000000, -0.0003158900000000, 0.0000877300000000 ] - [ 0.0015229400000000, 0.0005590500000000, -0.0007426200000000 ] - [ 0.0000373000000000, -0.0001262000000000, -0.0000049200000000 ] - [ -0.0001904200000000, 0.0000819200000000, -0.0000071400000000 ] - [ 0.0002518000000000, -0.0002082400000000, -0.0002997900000000 ] - [ 0.0001356300000000, 0.0000764800000000, 0.0001251300000000 ] - [ -0.0000127700000000, -0.0002154800000000, 0.0000492100000000 ] - [ 0.0014046100000000, 0.0001975900000000, -0.0010780800000000 ] - [ -0.0001268600000000, -0.0001385800000000, 0.0000729600000000 ] - [ -0.0003248200000000, 0.0000634000000000, 0.0002729200000000 ] - [ -0.0004654000000000, -0.0004627000000000, 0.0003988300000000 ] - [ -0.0003779800000000, 0.0021422400000000, 0.0005914600000000 ] - [ -0.0001980900000000, 0.0013070000000000, 0.0001903800000000 ] - [ 0.0001871900000000, -0.0003324100000000, -0.0000937800000000 ] - [ 0.0001464400000000, 0.0001201600000000, -0.0001243100000000 ] - [ 0.0002693700000000, -0.0000896500000000, -0.0002285600000000 ] - [ 0.0005048400000000, 0.0012287900000000, -0.0002688600000000 ] - [ -0.0002659100000000, -0.0002739000000000, 0.0002816800000000 ] - [ -0.0002341900000000, 0.0001618000000000, 0.0003501400000000 ] - [ -0.0001652700000000, -0.0001533700000000, 0.0000658600000000 ] - [ 0.0002596700000000, 0.0002170500000000, -0.0003596700000000 ] - [ 0.0001854400000000, -0.0002125000000000, -0.0001190800000000 ] - [ -0.0000368900000000, 0.0013605600000000, -0.0003797200000000 ] - [ 0.0002056800000000, -0.0002834300000000, -0.0002257100000000 ] - [ -0.0001699500000000, 0.0001096100000000, 0.0000480500000000 ] - [ -0.0002281000000000, -0.0001458100000000, 0.0002016000000000 ] - [ 0.0008745400000000, 0.0007224400000000, 0.0005023800000000 ] - [ -0.0001905500000000, -0.0003318900000000, 0.0001318600000000 ] - [ 0.0003947300000000, -0.0004295900000000, -0.0003381600000000 ] - [ 0.0027302600000000, 0.0036907600000000, -0.0015286500000000 ] - [ 0.0001854400000000, -0.0000763600000000, -0.0001363600000000 ] - [ 0.0003101200000000, 0.0001470000000000, -0.0002718400000000 ] - [ -0.0000669300000000, -0.0001898400000000, 0.0000395200000000 ] - [ -0.0013597600000000, 0.0001789000000000, 0.0011226300000000 ] - [ -0.0002216400000000, -0.0001153300000000, 0.0002157400000000 ] - [ -0.0001139200000000, 0.0002318000000000, -0.0001281000000000 ] - [ -0.0051740600000000, -0.0213722500000000, -0.0033194500000000 ] - [ -0.0000098200000000, 0.0002719300000000, 0.0000326500000000 ] - [ -0.0000381300000000, -0.0002312700000000, 0.0000229300000000 ] - [ -0.0000215000000000, 0.0001224900000000, 0.0000349900000000 ] - [ 0.0000976300000000, -0.0007364600000000, -0.0000751700000000 ] - [ -0.0000092800000000, 0.0002042300000000, -0.0000415700000000 ] - [ -0.0000091800000000, -0.0004958300000000, -0.0000218000000000 ] - [ 0.0000415900000000, 0.0001764300000000, -0.0000253600000000 ] - [ 0.0000378200000000, 0.0001481300000000, 0.0000017500000000 ] - [ 0.0000149800000000, -0.0002098100000000, -0.0000148300000000 ] - [ 0.0000343900000000, 0.0002856200000000, -0.0000084200000000 ] - [ -0.0005366300000000, -0.0011157300000000, 0.0001290000000000 ] - [ -0.0000061400000000, 0.0002151300000000, 0.0000380800000000 ] - [ -0.0000180500000000, -0.0005932800000000, -0.0003003300000000 ] - [ -0.0000659100000000, 0.0002148700000000, -0.0000311200000000 ] - [ 0.0000111100000000, -0.0005935700000000, 0.0003549500000000 ] - [ 0.0000662100000000, 0.0003936800000000, 0.0001420100000000 ] - [ -0.0005142900000000, 0.0015622400000000, -0.0011203000000000 ] - [ -0.0000002900000000, 0.0000934200000000, -0.0000463000000000 ] - [ -0.0000170200000000, 0.0000616300000000, 0.0001577800000000 ] - [ -0.0000269600000000, -0.0000356500000000, 0.0002247400000000 ] - [ -0.0000048600000000, 0.0000345100000000, -0.0000515400000000 ] - [ 0.0006520500000000, 0.0003910300000000, -0.0007698900000000 ] - [ -0.0000186300000000, 0.0002742900000000, 0.0000698500000000 ] - [ -0.0000168900000000, 0.0003063500000000, -0.0000154200000000 ] - [ -0.0000396700000000, 0.0003059300000000, -0.0000202500000000 ] - [ -0.0000074400000000, 0.0000326000000000, 0.0000451600000000 ] - [ -0.0000345700000000, 0.0000324400000000, 0.0000199900000000 ] - [ -0.0000577600000000, 0.0001913600000000, 0.0001461900000000 ] - [ -0.0000253600000000, 0.0001909500000000, -0.0002415500000000 ] - [ 0.0000173900000000, 0.0001257200000000, -0.0001816300000000 ] - [ 0.0000900300000000, 0.0001253300000000, 0.0002171300000000 ] - [ 0.0000167300000000, 0.0000340200000000, -0.0000025400000000 ] - [ 0.0000427800000000, 0.0000768900000000, -0.0000119400000000 ] - [ -0.0009241500000000, 0.0047629100000000, -0.0005184600000000 ] - [ 0.0001066200000000, 0.0005881500000000, 0.0000173500000000 ] - [ 0.0000702300000000, 0.0001618800000000, 0.0002768600000000 ] - [ -0.0000389200000000, 0.0002181700000000, -0.0001375700000000 ] - [ -0.0000652100000000, 0.0001625100000000, -0.0001669700000000 ] - [ -0.0000750000000000, 0.0002179100000000, 0.0001474000000000 ] - [ -0.0004163700000000, -0.0007590500000000, 0.0003656200000000 ] - [ 0.0000019900000000, 0.0003047300000000, -0.0000266000000000 ] - [ 0.0000246600000000, -0.0001321400000000, -0.0001054200000000 ] - [ -0.0000019300000000, 0.0001728700000000, 0.0000259900000000 ] - [ -0.0000031600000000, 0.0000856900000000, 0.0000489500000000 ] - [ 0.0000234300000000, -0.0002546300000000, -0.0001288800000000 ] - [ -0.0000090500000000, 0.0002078000000000, -0.0000744300000000 ] - [ 0.0023617200000000, 0.0006435900000000, 0.0030802100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001301200000000, 0.0001419100000000, -0.0000326600000000 ] - [ -0.0002004500000000, -0.0000433400000000, 0.0000221300000000 ] - [ -0.0003039200000000, 0.0002992000000000, 0.0001442600000000 ] - [ 0.0016267000000000, 0.0001239000000000, -0.0007294400000000 ] - [ -0.0023926700000000, -0.0041996000000000, -0.0044478700000000 ] - [ -0.0001033800000000, 0.0002102400000000, 0.0000133300000000 ] - [ -0.0000962100000000, -0.0001182000000000, 0.0000076500000000 ] - [ 0.0001000000000000, 0.0000783000000000, -0.0000293700000000 ] - [ 0.0000995900000000, -0.0001172500000000, 0.0000056400000000 ] - [ -0.0000423900000000, 0.0001517600000000, 0.0000081800000000 ] - [ 0.0012588600000000, -0.0011831200000000, 0.0015221200000000 ] - [ 0.0000356000000000, 0.0002484400000000, 0.0000053900000000 ] - [ 0.0002335700000000, 0.0002494900000000, -0.0000895500000000 ] - [ -0.0015178000000000, -0.0006049000000000, 0.0007425900000000 ] - [ -0.0000378300000000, 0.0000589500000000, 0.0000052500000000 ] - [ 0.0001894000000000, -0.0001480200000000, 0.0000074400000000 ] - [ 0.0001610800000000, 0.0001553700000000, -0.0000336000000000 ] - [ 0.0002745100000000, -0.0001273100000000, -0.0004553400000000 ] - [ 0.0004275400000000, 0.0001627500000000, -0.0003834200000000 ] - [ -0.0009926000000000, -0.0002519500000000, 0.0007436800000000 ] - [ -0.0002852700000000, 0.0000870500000000, 0.0002597200000000 ] - [ -0.0000876000000000, -0.0001143200000000, 0.0000600200000000 ] - [ 0.0000563200000000, 0.0004132500000000, -0.0000680700000000 ] - [ -0.0000810600000000, -0.0021060300000000, -0.0002101800000000 ] - [ 0.0005823900000000, -0.0012859700000000, -0.0005459400000000 ] - [ 0.0002251000000000, 0.0003824000000000, -0.0002387600000000 ] - [ 0.0002659700000000, -0.0000686400000000, -0.0002077200000000 ] - [ 0.0001410800000000, 0.0001406700000000, -0.0001031100000000 ] - [ -0.0009240300000000, -0.0012062700000000, 0.0005691000000000 ] - [ -0.0001462900000000, 0.0003236700000000, 0.0000516400000000 ] - [ -0.0001778600000000, -0.0001104400000000, -0.0000172900000000 ] - [ -0.0002453800000000, 0.0002046100000000, 0.0002660900000000 ] - [ 0.0001515900000000, -0.0002674300000000, 0.0000268700000000 ] - [ 0.0002262100000000, 0.0001606900000000, -0.0002130700000000 ] - [ 0.0004574600000000, -0.0014223700000000, 0.0000702800000000 ] - [ 0.0002062100000000, 0.0002317700000000, -0.0001073800000000 ] - [ -0.0002412800000000, -0.0001603400000000, 0.0002838100000000 ] - [ -0.0001838800000000, 0.0000942300000000, 0.0001312200000000 ] - [ -0.0012815900000000, -0.0007815100000000, -0.0001674200000000 ] - [ -0.0002214200000000, 0.0002799200000000, 0.0002003100000000 ] - [ 0.0000147800000000, 0.0004825000000000, 0.0000079600000000 ] - [ -0.0022214800000000, -0.0035562600000000, 0.0011409000000000 ] - [ 0.0002268300000000, 0.0001269800000000, -0.0001963400000000 ] - [ 0.0001018600000000, -0.0000949100000000, -0.0000607400000000 ] - [ -0.0003476900000000, 0.0002391600000000, 0.0002945800000000 ] - [ 0.0009472600000000, -0.0001318800000000, -0.0007892200000000 ] - [ -0.0001906600000000, 0.0001655900000000, 0.0001168400000000 ] - [ -0.0002972300000000, -0.0001797600000000, 0.0004592900000000 ] - [ 0.0050957000000000, 0.0213441100000000, 0.0034300900000000 ] - [ -0.0000454200000000, -0.0002968700000000, 0.0000040400000000 ] - [ -0.0000171200000000, 0.0002051100000000, 0.0000135900000000 ] - [ -0.0000338100000000, -0.0001476700000000, 0.0000014800000000 ] - [ -0.0000403600000000, 0.0007082600000000, 0.0000414100000000 ] - [ 0.0000644400000000, -0.0002290000000000, 0.0000046000000000 ] - [ 0.0000641900000000, 0.0004684300000000, -0.0000150300000000 ] - [ 0.0000137800000000, -0.0002017800000000, -0.0000108000000000 ] - [ 0.0000175000000000, -0.0001223900000000, -0.0000382500000000 ] - [ 0.0000401700000000, 0.0002343300000000, -0.0000218200000000 ] - [ 0.0000207500000000, -0.0002595900000000, -0.0000280900000000 ] - [ 0.0005960900000000, 0.0011350000000000, -0.0001643000000000 ] - [ -0.0000491600000000, -0.0001889100000000, -0.0000019600000000 ] - [ -0.0000376900000000, 0.0006160500000000, 0.0003384900000000 ] - [ 0.0000106100000000, -0.0001891700000000, 0.0000681100000000 ] - [ -0.0000655600000000, 0.0006157600000000, -0.0003205700000000 ] - [ -0.0000674300000000, -0.0003008000000000, -0.0001440300000000 ] - [ 0.0005072700000000, -0.0014569900000000, 0.0011075300000000 ] - [ 0.0000001500000000, -0.0000007600000000, 0.0000461000000000 ] - [ 0.0000170000000000, 0.0000301100000000, -0.0001579800000000 ] - [ 0.0000266200000000, -0.0000566700000000, -0.0002238600000000 ] - [ 0.0000048900000000, -0.0001263600000000, 0.0000509900000000 ] - [ -0.0006564300000000, -0.0004816400000000, 0.0007733900000000 ] - [ 0.0000183900000000, -0.0003664300000000, -0.0000688300000000 ] - [ -0.0000374400000000, -0.0003303100000000, 0.0000514500000000 ] - [ -0.0000157800000000, -0.0003306300000000, 0.0000566300000000 ] - [ -0.0000477500000000, -0.0000575400000000, -0.0000085400000000 ] - [ -0.0000206400000000, -0.0000576600000000, 0.0000164700000000 ] - [ 0.0001125000000000, -0.0002157000000000, -0.0001830700000000 ] - [ 0.0000809500000000, -0.0002160200000000, 0.0002044300000000 ] - [ 0.0000384900000000, -0.0001498800000000, 0.0001453900000000 ] - [ -0.0000352300000000, -0.0001501800000000, -0.0002532900000000 ] - [ 0.0000385200000000, -0.0000081500000000, -0.0000339100000000 ] - [ 0.0000124000000000, -0.0000513500000000, -0.0000247400000000 ] - [ 0.0009980600000000, -0.0048101400000000, 0.0004904500000000 ] - [ -0.0000505200000000, -0.0005573600000000, -0.0000531000000000 ] - [ -0.0001253500000000, -0.0001364700000000, -0.0002404800000000 ] - [ -0.0000168000000000, -0.0001919800000000, 0.0001731400000000 ] - [ 0.0000096400000000, -0.0001358900000000, 0.0002036700000000 ] - [ 0.0000199400000000, -0.0001922000000000, -0.0001102000000000 ] - [ 0.0004116800000000, 0.0008527600000000, -0.0003622200000000 ] - [ -0.0000019200000000, -0.0002122800000000, 0.0000263500000000 ] - [ -0.0000242900000000, 0.0002231100000000, 0.0001044400000000 ] - [ 0.0000018900000000, -0.0000806700000000, -0.0000257600000000 ] - [ 0.0000031800000000, -0.0001771600000000, -0.0000490500000000 ] - [ -0.0000234600000000, 0.0001617500000000, 0.0001285400000000 ] - [ 0.0000091200000000, -0.0002999900000000, 0.0000751200000000 ] - [ -0.0023418000000000, -0.0007412300000000, -0.0030558100000000 ]- atom: 49 displacement: [ -0.0034660034056066, 0.0000000000000000, 0.0093801290178933 ] forces: - [ -0.0001777100000000, -0.0000140900000000, 0.0000332600000000 ] - [ -0.0003939300000000, 0.0001162800000000, 0.0000736300000000 ] - [ 0.0001684000000000, 0.0000922000000000, -0.0000317300000000 ] - [ -0.0008307000000000, -0.0002170100000000, 0.0008043800000000 ] - [ 0.0044329500000000, 0.0031338600000000, 0.0012927300000000 ] - [ 0.0001866900000000, 0.0000177600000000, -0.0000544500000000 ] - [ -0.0003627000000000, 0.0000307100000000, 0.0000608700000000 ] - [ -0.0001543500000000, -0.0000670200000000, 0.0000365900000000 ] - [ -0.0003810700000000, -0.0000023000000000, 0.0000596700000000 ] - [ -0.0001060100000000, 0.0000548800000000, 0.0000206400000000 ] - [ 0.0034076100000000, -0.0008080900000000, 0.0001474200000000 ] - [ 0.0001329900000000, -0.0000055900000000, -0.0000364400000000 ] - [ 0.0001131300000000, -0.0000818300000000, -0.0000110900000000 ] - [ -0.0008978400000000, -0.0002313400000000, 0.0010212800000000 ] - [ -0.0001317100000000, -0.0000022300000000, 0.0000233400000000 ] - [ -0.0003815700000000, -0.0000789800000000, 0.0000449900000000 ] - [ 0.0002700400000000, -0.0001189100000000, -0.0003101400000000 ] - [ 0.0003457700000000, 0.0001820200000000, -0.0005600700000000 ] - [ 0.0001197500000000, 0.0001034500000000, -0.0000878300000000 ] - [ 0.0007044300000000, -0.0001762500000000, -0.0005342300000000 ] - [ -0.0001286000000000, -0.0000590600000000, 0.0000116400000000 ] - [ -0.0000124800000000, 0.0000138400000000, -0.0001700800000000 ] - [ -0.0002638300000000, 0.0000483500000000, 0.0003937900000000 ] - [ -0.0003650500000000, 0.0005140400000000, 0.0011413500000000 ] - [ -0.0018033500000000, -0.0000373600000000, 0.0019152200000000 ] - [ 0.0001463300000000, 0.0000466800000000, 0.0000341800000000 ] - [ 0.0003862100000000, 0.0000363500000000, -0.0005105700000000 ] - [ 0.0002753500000000, 0.0000053100000000, -0.0003037500000000 ] - [ -0.0012813100000000, 0.0000801700000000, 0.0018229900000000 ] - [ -0.0003177000000000, 0.0001206100000000, 0.0002459600000000 ] - [ 0.0000080200000000, 0.0001493700000000, -0.0001796800000000 ] - [ -0.0001303000000000, -0.0000403500000000, 0.0000454700000000 ] - [ 0.0004345400000000, -0.0001010500000000, -0.0005250900000000 ] - [ 0.0002599400000000, 0.0000238700000000, -0.0002470800000000 ] - [ -0.0006948500000000, -0.0004146600000000, 0.0019366600000000 ] - [ 0.0001181700000000, -0.0001112400000000, -0.0000974800000000 ] - [ -0.0000232400000000, -0.0000535700000000, -0.0002219300000000 ] - [ -0.0001638800000000, -0.0000181100000000, 0.0000577000000000 ] - [ -0.0019627700000000, 0.0001999200000000, 0.0018584600000000 ] - [ -0.0002431100000000, -0.0000419900000000, 0.0003083100000000 ] - [ 0.0001804700000000, -0.0000241000000000, -0.0000064000000000 ] - [ -0.0016853000000000, -0.0021216500000000, 0.0016695200000000 ] - [ 0.0002585900000000, 0.0000395300000000, -0.0002964700000000 ] - [ 0.0003796800000000, -0.0000194700000000, -0.0005444000000000 ] - [ -0.0002756800000000, -0.0000672900000000, 0.0002355100000000 ] - [ 0.0003584500000000, 0.0002681500000000, -0.0001999300000000 ] - [ -0.0001507400000000, 0.0001012700000000, 0.0000583500000000 ] - [ -0.0000646700000000, -0.0000774500000000, -0.0002161600000000 ] - [ 0.0013221500000000, -0.0013835200000000, -0.0151873900000000 ] - [ -0.0000291400000000, -0.0000054800000000, -0.0000646100000000 ] - [ -0.0000147400000000, -0.0000047700000000, 0.0002223700000000 ] - [ -0.0000239300000000, 0.0000008800000000, 0.0000849500000000 ] - [ 0.0005929600000000, 0.0000656700000000, 0.0007513400000000 ] - [ 0.0000308800000000, -0.0000037600000000, -0.0000116700000000 ] - [ 0.0000913000000000, -0.0000222900000000, 0.0002285800000000 ] - [ 0.0000230500000000, -0.0000012100000000, -0.0000074500000000 ] - [ 0.0000378400000000, 0.0000279200000000, 0.0000517100000000 ] - [ 0.0000518300000000, 0.0000202200000000, 0.0001892000000000 ] - [ 0.0000156500000000, 0.0000195900000000, -0.0001066900000000 ] - [ -0.0012123000000000, 0.0003480100000000, -0.0009457600000000 ] - [ -0.0000322100000000, 0.0000461200000000, 0.0000254300000000 ] - [ -0.0004990000000000, -0.0002888000000000, 0.0012603100000000 ] - [ -0.0000221700000000, 0.0000013300000000, 0.0000291600000000 ] - [ -0.0003719500000000, 0.0003182000000000, 0.0013240600000000 ] - [ 0.0000277800000000, 0.0002434000000000, -0.0000920100000000 ] - [ 0.0004014300000000, -0.0009076500000000, -0.0001367400000000 ] - [ 0.0000008700000000, -0.0000133600000000, 0.0000886000000000 ] - [ -0.0000196500000000, 0.0000994700000000, 0.0002095600000000 ] - [ -0.0000212300000000, 0.0000270000000000, 0.0003006700000000 ] - [ 0.0000005000000000, -0.0001048000000000, 0.0000666800000000 ] - [ -0.0006893600000000, -0.0009752800000000, 0.0002310000000000 ] - [ -0.0000206200000000, 0.0001270000000000, -0.0000483000000000 ] - [ 0.0000201400000000, -0.0000449500000000, -0.0002548600000000 ] - [ -0.0002189800000000, -0.0000477700000000, -0.0003433800000000 ] - [ -0.0000314300000000, -0.0000086800000000, 0.0001463400000000 ] - [ 0.0000107300000000, 0.0000057700000000, 0.0001618700000000 ] - [ -0.0000489400000000, 0.0001779700000000, 0.0000652200000000 ] - [ 0.0000567600000000, -0.0001965100000000, 0.0001048100000000 ] - [ -0.0000150800000000, -0.0002116900000000, 0.0001007500000000 ] - [ 0.0000515000000000, 0.0001375100000000, 0.0001250100000000 ] - [ 0.0000584800000000, 0.0000311300000000, 0.0001353200000000 ] - [ 0.0000135700000000, 0.0000136800000000, 0.0000923400000000 ] - [ 0.0002967300000000, -0.0001204200000000, -0.0012265800000000 ] - [ 0.0001613600000000, 0.0000181000000000, -0.0002905400000000 ] - [ 0.0000588800000000, 0.0001732500000000, 0.0001942400000000 ] - [ -0.0000383100000000, -0.0001245300000000, 0.0000701900000000 ] - [ 0.0000567200000000, -0.0001961800000000, 0.0001944400000000 ] - [ -0.0000496700000000, 0.0001546800000000, 0.0000656000000000 ] - [ -0.0016701000000000, 0.0004705700000000, 0.0004523500000000 ] - [ -0.0000011300000000, 0.0000291200000000, -0.0000501400000000 ] - [ -0.0000066200000000, 0.0000226000000000, 0.0003435800000000 ] - [ -0.0000019500000000, 0.0000584000000000, 0.0000540000000000 ] - [ -0.0000040100000000, -0.0000257300000000, 0.0000587600000000 ] - [ -0.0000052900000000, -0.0000895900000000, 0.0002305700000000 ] - [ 0.0000059400000000, -0.0000818900000000, -0.0000635900000000 ] - [ 0.0023577100000000, 0.0018336500000000, 0.0009618500000000 ]- atom: 49 displacement: [ 0.0034660034056066, 0.0000000000000000, -0.0093801290178933 ] forces: - [ 0.0001765800000000, 0.0000805600000000, -0.0000328300000000 ] - [ 0.0003963900000000, -0.0000503100000000, -0.0000746600000000 ] - [ -0.0001677000000000, -0.0000254900000000, 0.0000313100000000 ] - [ 0.0008376400000000, 0.0002877500000000, -0.0008056400000000 ] - [ -0.0044616800000000, -0.0032334300000000, -0.0012974200000000 ] - [ -0.0001866400000000, -0.0000842600000000, 0.0000542700000000 ] - [ 0.0003604400000000, -0.0000966100000000, -0.0000599600000000 ] - [ 0.0001551900000000, 0.0000002000000000, -0.0000369500000000 ] - [ 0.0003815500000000, 0.0000696600000000, -0.0000595400000000 ] - [ 0.0001058700000000, 0.0000115100000000, -0.0000207300000000 ] - [ -0.0033924100000000, 0.0008653700000000, -0.0001422700000000 ] - [ -0.0001326300000000, 0.0000723000000000, 0.0000363000000000 ] - [ -0.0001126200000000, 0.0000152300000000, 0.0000108500000000 ] - [ 0.0008935500000000, 0.0001729900000000, -0.0010163900000000 ] - [ 0.0001312500000000, -0.0000644900000000, -0.0000230400000000 ] - [ 0.0003816800000000, 0.0000120800000000, -0.0000452500000000 ] - [ 0.0001424200000000, 0.0000666400000000, -0.0000235000000000 ] - [ 0.0000652100000000, -0.0002349900000000, 0.0002295200000000 ] - [ 0.0002924000000000, -0.0001541500000000, -0.0002449600000000 ] - [ -0.0002990100000000, 0.0001214200000000, 0.0002047900000000 ] - [ -0.0002829800000000, 0.0000080300000000, 0.0003206300000000 ] - [ -0.0003994600000000, -0.0000659400000000, 0.0005030100000000 ] - [ -0.0001485900000000, -0.0000989100000000, -0.0000607600000000 ] - [ -0.0000602900000000, -0.0005318300000000, -0.0007936700000000 ] - [ 0.0022243400000000, 0.0000905800000000, -0.0022501300000000 ] - [ 0.0002657300000000, 0.0000046600000000, -0.0003666200000000 ] - [ 0.0000276200000000, 0.0000152000000000, 0.0001776900000000 ] - [ 0.0001342800000000, 0.0000457000000000, -0.0000272700000000 ] - [ 0.0008714200000000, -0.0000871500000000, -0.0015659800000000 ] - [ -0.0000941800000000, -0.0000695200000000, 0.0000864800000000 ] - [ -0.0004186900000000, -0.0000969400000000, 0.0005106000000000 ] - [ -0.0002800900000000, 0.0000917500000000, 0.0002866600000000 ] - [ -0.0000242900000000, 0.0000507400000000, 0.0001939500000000 ] - [ 0.0001516900000000, -0.0000752000000000, -0.0000858500000000 ] - [ 0.0011261100000000, 0.0003176300000000, -0.0021791800000000 ] - [ 0.0002930600000000, 0.0000601500000000, -0.0002346000000000 ] - [ -0.0003887800000000, 0.0000026900000000, 0.0005543000000000 ] - [ -0.0002473000000000, -0.0000334200000000, 0.0002742900000000 ] - [ 0.0015475400000000, -0.0002517900000000, -0.0015224300000000 ] - [ -0.0001685200000000, -0.0000092300000000, 0.0000243000000000 ] - [ 0.0002314200000000, 0.0000753600000000, -0.0003259400000000 ] - [ 0.0021427400000000, 0.0022326000000000, -0.0020156200000000 ] - [ 0.0001531200000000, 0.0000116300000000, -0.0000362500000000 ] - [ 0.0000313000000000, 0.0000702200000000, 0.0002112300000000 ] - [ -0.0001362800000000, 0.0001183800000000, 0.0000975200000000 ] - [ -0.0007641800000000, -0.0002213200000000, 0.0005272800000000 ] - [ -0.0002612000000000, -0.0000503000000000, 0.0002741600000000 ] - [ -0.0003474200000000, 0.0001280700000000, 0.0005483800000000 ] - [ -0.0014441800000000, 0.0013883400000000, 0.0152174700000000 ] - [ -0.0000261000000000, -0.0000200000000000, 0.0001011100000000 ] - [ -0.0000404700000000, -0.0000208400000000, -0.0001857500000000 ] - [ -0.0000313100000000, -0.0000263400000000, -0.0000483900000000 ] - [ -0.0005430600000000, -0.0000915600000000, -0.0007912300000000 ] - [ 0.0000243700000000, -0.0000215700000000, -0.0000249000000000 ] - [ -0.0000366800000000, -0.0000032100000000, -0.0002644400000000 ] - [ 0.0000322000000000, -0.0000244900000000, -0.0000290500000000 ] - [ 0.0000174500000000, -0.0000026100000000, -0.0000881700000000 ] - [ 0.0000033600000000, 0.0000049000000000, -0.0002258200000000 ] - [ 0.0000395000000000, 0.0000058000000000, 0.0000700300000000 ] - [ 0.0012682100000000, -0.0003197700000000, 0.0009023800000000 ] - [ -0.0000230400000000, -0.0000205100000000, 0.0000111400000000 ] - [ 0.0004497700000000, 0.0003182900000000, -0.0012379500000000 ] - [ -0.0000331000000000, 0.0000239200000000, 0.0000074600000000 ] - [ 0.0003120200000000, -0.0002879000000000, -0.0012720200000000 ] - [ -0.0000275100000000, -0.0001514500000000, 0.0000912600000000 ] - [ -0.0004031600000000, 0.0009992100000000, 0.0001413600000000 ] - [ -0.0000010000000000, 0.0001053600000000, -0.0000888300000000 ] - [ 0.0000196300000000, -0.0000073500000000, -0.0002102400000000 ] - [ 0.0000209500000000, -0.0001199800000000, -0.0002999400000000 ] - [ -0.0000004200000000, 0.0000132100000000, -0.0000666600000000 ] - [ 0.0006838400000000, 0.0008745400000000, -0.0002289200000000 ] - [ 0.0000206600000000, -0.0002196100000000, 0.0000485700000000 ] - [ -0.0000754900000000, 0.0000188600000000, 0.0002909200000000 ] - [ 0.0001635300000000, 0.0000221000000000, 0.0003790500000000 ] - [ -0.0000237300000000, -0.0000168300000000, -0.0001096600000000 ] - [ -0.0000658600000000, -0.0000306000000000, -0.0001253500000000 ] - [ 0.0001032800000000, -0.0002034900000000, -0.0001023400000000 ] - [ -0.0000008600000000, 0.0001713800000000, -0.0001402800000000 ] - [ 0.0000711900000000, 0.0001861500000000, -0.0001367300000000 ] - [ 0.0000032700000000, -0.0001619100000000, -0.0001621400000000 ] - [ -0.0000033100000000, -0.0000058700000000, -0.0001717800000000 ] - [ 0.0000415800000000, 0.0000121900000000, -0.0001289300000000 ] - [ -0.0002442900000000, 0.0001597100000000, 0.0011881400000000 ] - [ -0.0001062200000000, 0.0000064500000000, 0.0002539000000000 ] - [ -0.0001132800000000, -0.0001485100000000, -0.0001579500000000 ] - [ -0.0000171600000000, 0.0001500100000000, -0.0000331400000000 ] - [ -0.0001121400000000, 0.0002212500000000, -0.0001565500000000 ] - [ -0.0000053600000000, -0.0001291500000000, -0.0000291700000000 ] - [ 0.0016860600000000, -0.0003817600000000, -0.0004562900000000 ] - [ 0.0000011000000000, 0.0000628000000000, 0.0000501400000000 ] - [ 0.0000073800000000, 0.0000683100000000, -0.0003434300000000 ] - [ 0.0000019200000000, 0.0000335200000000, -0.0000539800000000 ] - [ 0.0000040300000000, -0.0000662400000000, -0.0000586300000000 ] - [ 0.0000052000000000, -0.0000023200000000, -0.0002299400000000 ] - [ -0.0000063300000000, -0.0000103200000000, 0.0000638600000000 ] - [ -0.0023420600000000, -0.0019159200000000, -0.0009682800000000 ]- atom: 65 displacement: [ 0.0099999641334052, 0.0000000000000000, -0.0000267830284010 ] forces: - [ 0.0004531600000000, -0.0000179100000000, -0.0001948400000000 ] - [ 0.0000184700000000, 0.0000344200000000, -0.0000063700000000 ] - [ 0.0004593400000000, 0.0000844100000000, -0.0001991800000000 ] - [ 0.0000178300000000, 0.0000324500000000, -0.0000057900000000 ] - [ -0.0021544100000000, -0.0000417300000000, 0.0013049500000000 ] - [ -0.0002127700000000, -0.0000330400000000, 0.0001325400000000 ] - [ 0.0000375200000000, -0.0000332400000000, -0.0000195400000000 ] - [ 0.0000281300000000, -0.0000333500000000, -0.0000100300000000 ] - [ 0.0000362600000000, 0.0000453500000000, -0.0000758200000000 ] - [ 0.0000014200000000, 0.0000534100000000, -0.0000184100000000 ] - [ 0.0000357700000000, 0.0000205200000000, -0.0000756500000000 ] - [ 0.0000002300000000, 0.0000135000000000, -0.0000178000000000 ] - [ 0.0043304000000000, -0.0000413200000000, -0.0025304800000000 ] - [ 0.0000057900000000, -0.0000330800000000, -0.0000177600000000 ] - [ 0.0000179900000000, -0.0000334200000000, 0.0000013300000000 ] - [ -0.0000150400000000, -0.0000333100000000, 0.0000073500000000 ] - [ 0.0004999300000000, -0.0000829800000000, 0.0000432600000000 ] - [ 0.0002032400000000, -0.0000306500000000, -0.0001534000000000 ] - [ 0.0001421000000000, -0.0000904400000000, -0.0000210300000000 ] - [ 0.0001965100000000, -0.0000298900000000, -0.0001592100000000 ] - [ -0.0002656600000000, 0.0000399100000000, 0.0003112500000000 ] - [ -0.0002145400000000, -0.0000213200000000, 0.0001727300000000 ] - [ 0.0000860300000000, 0.0000337200000000, 0.0003613400000000 ] - [ -0.0002074300000000, -0.0000202000000000, 0.0001789200000000 ] - [ 0.0017622500000000, 0.0006106500000000, -0.0005706700000000 ] - [ 0.0003338000000000, -0.0001120900000000, -0.0002188500000000 ] - [ 0.0001790300000000, 0.0000120800000000, -0.0001453300000000 ] - [ 0.0001881500000000, 0.0000363700000000, -0.0001465800000000 ] - [ 0.0013593600000000, -0.0005464100000000, -0.0002402100000000 ] - [ -0.0000780700000000, 0.0001637900000000, 0.0001139500000000 ] - [ -0.0002332600000000, 0.0000394200000000, 0.0001876300000000 ] - [ -0.0002223600000000, 0.0000150000000000, 0.0001852700000000 ] - [ 0.0000315200000000, -0.0000140200000000, -0.0001759100000000 ] - [ 0.0001420600000000, -0.0000190200000000, -0.0001711900000000 ] - [ 0.0001704200000000, -0.0001193400000000, -0.0002459100000000 ] - [ 0.0001974700000000, -0.0000263000000000, -0.0001811600000000 ] - [ -0.0002416900000000, 0.0000678400000000, 0.0000870500000000 ] - [ -0.0002148500000000, -0.0000249900000000, 0.0001519000000000 ] - [ -0.0003797800000000, -0.0000388100000000, 0.0001560300000000 ] - [ -0.0002690800000000, -0.0000314900000000, 0.0001603100000000 ] - [ 0.0004143600000000, -0.0004974300000000, 0.0013406000000000 ] - [ 0.0001958700000000, 0.0000229400000000, -0.0001727900000000 ] - [ 0.0002149000000000, 0.0000287900000000, -0.0001263400000000 ] - [ 0.0002132400000000, 0.0000319800000000, -0.0001740800000000 ] - [ -0.0001428100000000, 0.0005028200000000, 0.0016375500000000 ] - [ -0.0002159200000000, 0.0000289500000000, 0.0001592700000000 ] - [ -0.0001974800000000, 0.0000221300000000, 0.0002062000000000 ] - [ -0.0001984900000000, 0.0000192800000000, 0.0001584500000000 ] - [ -0.0000572500000000, 0.0000538000000000, 0.0000368100000000 ] - [ -0.0002480000000000, -0.0005198900000000, 0.0003665200000000 ] - [ -0.0000224600000000, -0.0000129300000000, 0.0000211400000000 ] - [ -0.0000143600000000, -0.0000301700000000, 0.0000015400000000 ] - [ -0.0000015200000000, -0.0000791200000000, 0.0000009000000000 ] - [ -0.0001890400000000, 0.0004956200000000, 0.0003305400000000 ] - [ 0.0000328100000000, -0.0000126500000000, -0.0000157100000000 ] - [ 0.0000410000000000, 0.0000046600000000, -0.0000347600000000 ] - [ 0.0000216200000000, -0.0000146400000000, -0.0000437600000000 ] - [ 0.0000204700000000, 0.0000079700000000, -0.0000205200000000 ] - [ 0.0006322700000000, 0.0006668400000000, -0.0005252300000000 ] - [ 0.0000589100000000, -0.0000061600000000, -0.0000289100000000 ] - [ 0.0005785600000000, -0.0006457500000000, -0.0004926200000000 ] - [ 0.0000034700000000, 0.0000311800000000, 0.0000081700000000 ] - [ -0.0000338600000000, 0.0000402100000000, -0.0000074100000000 ] - [ -0.0000348800000000, 0.0000175100000000, 0.0000158200000000 ] - [ -0.0131702300000000, 0.0000739500000000, -0.0040865000000000 ] - [ -0.0000106200000000, 0.0000456600000000, 0.0000127500000000 ] - [ 0.0000041400000000, 0.0000458600000000, -0.0000461000000000 ] - [ 0.0000015400000000, 0.0000460200000000, -0.0000007200000000 ] - [ -0.0000082000000000, 0.0000431600000000, -0.0001222600000000 ] - [ -0.0000006500000000, -0.0000588700000000, -0.0000061700000000 ] - [ -0.0000075900000000, -0.0001348600000000, -0.0001225200000000 ] - [ -0.0000006300000000, -0.0000334400000000, -0.0000057900000000 ] - [ 0.0016752700000000, -0.0004255700000000, -0.0011331700000000 ] - [ -0.0000234700000000, -0.0000110300000000, 0.0000187700000000 ] - [ -0.0000407000000000, 0.0000120600000000, 0.0000050800000000 ] - [ -0.0000281700000000, -0.0000146900000000, 0.0000158400000000 ] - [ 0.0017438600000000, 0.0004045500000000, -0.0011840200000000 ] - [ 0.0000317700000000, -0.0000150300000000, -0.0000178500000000 ] - [ 0.0000143100000000, -0.0000375000000000, -0.0000317700000000 ] - [ 0.0000268800000000, -0.0000107200000000, -0.0000207900000000 ] - [ 0.0000495800000000, 0.0000365600000000, -0.0000164700000000 ] - [ 0.0000268900000000, 0.0000093300000000, -0.0000230600000000 ] - [ 0.0011698700000000, 0.0023656500000000, 0.0029188600000000 ] - [ 0.0000265100000000, 0.0000035300000000, -0.0000117600000000 ] - [ 0.0011188900000000, -0.0023213500000000, 0.0029318200000000 ] - [ -0.0000284000000000, 0.0000215300000000, 0.0000245400000000 ] - [ -0.0000055200000000, -0.0000110500000000, 0.0000202700000000 ] - [ -0.0000281200000000, 0.0000159400000000, 0.0000136900000000 ] - [ 0.0000837200000000, 0.0000464700000000, -0.0000036900000000 ] - [ 0.0000836200000000, 0.0000455600000000, -0.0000338300000000 ] - [ -0.0000058500000000, 0.0000459500000000, 0.0000169600000000 ] - [ -0.0000059700000000, 0.0000459700000000, -0.0000135700000000 ] - [ 0.0000061200000000, -0.0000096000000000, 0.0001599800000000 ] - [ -0.0000007700000000, -0.0000519200000000, -0.0000080700000000 ] - [ 0.0000059700000000, -0.0000825100000000, 0.0001617900000000 ] - [ -0.0000007000000000, -0.0000400500000000, -0.0000083200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004152100000000, 0.0005845300000000, 0.0001524900000000 ] - [ 0.0000630600000000, -0.0001270800000000, -0.0000098200000000 ] - [ 0.0004152100000000, 0.0005845300000000, -0.0001524900000000 ] - [ -0.0000630600000000, -0.0001270800000000, 0.0000098200000000 ] - [ 0.0000000000000000, 0.0050870500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003566600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000341700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000878100000000, 0.0000000000000000 ] - [ 0.0002667200000000, 0.0000451800000000, 0.0000008500000000 ] - [ -0.0001434300000000, -0.0000815900000000, -0.0000034400000000 ] - [ -0.0002667200000000, 0.0000451800000000, -0.0000008500000000 ] - [ 0.0001434300000000, -0.0000815900000000, 0.0000034400000000 ] - [ 0.0000000000000000, 0.0009869500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002883900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000321700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001122300000000, 0.0000000000000000 ] - [ 0.0002324400000000, 0.0009613800000000, 0.0004107600000000 ] - [ 0.0001799100000000, -0.0002986900000000, -0.0001042100000000 ] - [ -0.0001107700000000, 0.0000534200000000, 0.0000504600000000 ] - [ 0.0002322800000000, -0.0001746600000000, -0.0002320200000000 ] - [ 0.0001107700000000, 0.0000534200000000, -0.0000504600000000 ] - [ -0.0002322800000000, -0.0001746600000000, 0.0002320200000000 ] - [ -0.0002324400000000, 0.0009613800000000, -0.0004107600000000 ] - [ -0.0001799100000000, -0.0002986900000000, 0.0001042100000000 ] - [ 0.0012807600000000, -0.0003390700000000, -0.0008078900000000 ] - [ 0.0001114900000000, -0.0005421000000000, -0.0001200200000000 ] - [ 0.0002079200000000, 0.0001190700000000, -0.0001252800000000 ] - [ 0.0002053200000000, -0.0000464300000000, -0.0001756700000000 ] - [ -0.0012807600000000, -0.0003390700000000, 0.0008078900000000 ] - [ -0.0001114900000000, -0.0005421000000000, 0.0001200200000000 ] - [ -0.0002079200000000, 0.0001190700000000, 0.0001252800000000 ] - [ -0.0002053200000000, -0.0000464300000000, 0.0001756700000000 ] - [ 0.0001538800000000, -0.0000805300000000, 0.0001718500000000 ] - [ 0.0002607000000000, -0.0002153600000000, -0.0003228700000000 ] - [ 0.0003278400000000, -0.0000250200000000, -0.0005061600000000 ] - [ 0.0001459000000000, -0.0001422000000000, 0.0000442700000000 ] - [ -0.0003278400000000, -0.0000250200000000, 0.0005061600000000 ] - [ -0.0001459000000000, -0.0001422000000000, -0.0000442700000000 ] - [ -0.0001538800000000, -0.0000805300000000, -0.0001718500000000 ] - [ -0.0002607000000000, -0.0002153600000000, 0.0003228700000000 ] - [ -0.0009630200000000, 0.0010728900000000, 0.0000499400000000 ] - [ 0.0001901900000000, -0.0003062000000000, -0.0002157000000000 ] - [ 0.0001939800000000, 0.0001057400000000, -0.0002007600000000 ] - [ 0.0002147400000000, -0.0000787300000000, -0.0001505100000000 ] - [ 0.0009630200000000, 0.0010728900000000, -0.0000499400000000 ] - [ -0.0001901900000000, -0.0003062000000000, 0.0002157000000000 ] - [ -0.0001939800000000, 0.0001057400000000, 0.0002007600000000 ] - [ -0.0002147400000000, -0.0000787300000000, 0.0001505100000000 ] - [ 0.0001004500000000, 0.0003351500000000, 0.0002760500000000 ] - [ -0.0006572700000000, 0.0014927300000000, -0.0012262300000000 ] - [ -0.0000509700000000, 0.0000342700000000, -0.0000535700000000 ] - [ -0.0000080800000000, 0.0000035600000000, 0.0000826400000000 ] - [ -0.0001004500000000, 0.0003351500000000, -0.0002760500000000 ] - [ 0.0006572700000000, 0.0014927300000000, 0.0012262300000000 ] - [ 0.0000509700000000, 0.0000342700000000, 0.0000535700000000 ] - [ 0.0000080800000000, 0.0000035600000000, -0.0000826400000000 ] - [ 0.0000119900000000, 0.0000238000000000, 0.0000543900000000 ] - [ 0.0000478800000000, 0.0000930900000000, -0.0000737300000000 ] - [ 0.0007358000000000, 0.0004507100000000, -0.0007404600000000 ] - [ -0.0000308300000000, 0.0003334100000000, 0.0001448600000000 ] - [ -0.0007358000000000, 0.0004507100000000, 0.0007404600000000 ] - [ 0.0000308300000000, 0.0003334100000000, -0.0001448600000000 ] - [ -0.0000119900000000, 0.0000238000000000, -0.0000543900000000 ] - [ -0.0000478800000000, 0.0000930900000000, 0.0000737300000000 ] - [ 0.0000000000000000, -0.0128785200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003684200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000786200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001347100000000, 0.0000000000000000 ] - [ 0.0000881100000000, -0.0002545100000000, -0.0004663100000000 ] - [ -0.0000123700000000, 0.0001009400000000, 0.0001000200000000 ] - [ -0.0000881100000000, -0.0002545100000000, 0.0004663100000000 ] - [ 0.0000123700000000, 0.0001009400000000, -0.0001000200000000 ] - [ -0.0005595600000000, -0.0008215300000000, 0.0002746000000000 ] - [ 0.0000199700000000, 0.0002456700000000, 0.0000182200000000 ] - [ -0.0000050100000000, -0.0001908100000000, 0.0000023600000000 ] - [ -0.0000363400000000, 0.0001142300000000, 0.0000282500000000 ] - [ 0.0005595600000000, -0.0008215300000000, -0.0002746000000000 ] - [ -0.0000199700000000, 0.0002456700000000, -0.0000182200000000 ] - [ 0.0000050100000000, -0.0001908100000000, -0.0000023600000000 ] - [ 0.0000363400000000, 0.0001142300000000, -0.0000282500000000 ] - [ -0.0000192200000000, -0.0001959400000000, -0.0000820600000000 ] - [ 0.0000519000000000, 0.0001442600000000, 0.0000121700000000 ] - [ 0.0022145300000000, 0.0007034100000000, 0.0027972000000000 ] - [ -0.0000111700000000, 0.0002662600000000, -0.0000703600000000 ] - [ -0.0022145300000000, 0.0007034100000000, -0.0027972000000000 ] - [ 0.0000111700000000, 0.0002662600000000, 0.0000703600000000 ] - [ 0.0000192200000000, -0.0001959400000000, 0.0000820600000000 ] - [ -0.0000519000000000, 0.0001442600000000, -0.0000121700000000 ] - [ 0.0000000000000000, 0.0002122700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002132000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000515100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000519200000000, 0.0000000000000000 ] - [ 0.0000369000000000, -0.0001418000000000, 0.0002132300000000 ] - [ -0.0000061200000000, 0.0000934500000000, -0.0000730300000000 ] - [ -0.0000369000000000, -0.0001418000000000, -0.0002132300000000 ] - [ 0.0000061200000000, 0.0000934500000000, 0.0000730300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004095500000000, -0.0005169200000000, -0.0001523000000000 ] - [ -0.0000610700000000, 0.0001940900000000, 0.0000087600000000 ] - [ -0.0004095500000000, -0.0005169200000000, 0.0001523000000000 ] - [ 0.0000610700000000, 0.0001940900000000, -0.0000087600000000 ] - [ 0.0000000000000000, -0.0049920700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002914600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001005000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000204800000000, 0.0000000000000000 ] - [ -0.0002664900000000, 0.0000221700000000, -0.0000006100000000 ] - [ 0.0001432100000000, 0.0001479100000000, 0.0000041500000000 ] - [ 0.0002664900000000, 0.0000221700000000, 0.0000006100000000 ] - [ -0.0001432100000000, 0.0001479100000000, -0.0000041500000000 ] - [ 0.0000000000000000, -0.0010570000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002218200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000992100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000454000000000, 0.0000000000000000 ] - [ 0.0001810400000000, -0.0010039500000000, -0.0007398100000000 ] - [ 0.0002302700000000, 0.0002476800000000, -0.0002271600000000 ] - [ 0.0005189500000000, -0.0001045800000000, -0.0003815300000000 ] - [ 0.0001794500000000, 0.0001231900000000, -0.0001006200000000 ] - [ -0.0005189500000000, -0.0001045800000000, 0.0003815300000000 ] - [ -0.0001794500000000, 0.0001231900000000, 0.0001006200000000 ] - [ -0.0001810400000000, -0.0010039500000000, 0.0007398100000000 ] - [ -0.0002302700000000, 0.0002476800000000, 0.0002271600000000 ] - [ -0.0008674600000000, 0.0004326800000000, 0.0004748300000000 ] - [ 0.0003016200000000, 0.0005968800000000, -0.0002129100000000 ] - [ 0.0002040600000000, -0.0000671100000000, -0.0002071600000000 ] - [ 0.0002049100000000, 0.0000972700000000, -0.0001559800000000 ] - [ 0.0008674600000000, 0.0004326800000000, -0.0004748300000000 ] - [ -0.0003016200000000, 0.0005968800000000, 0.0002129100000000 ] - [ -0.0002040600000000, -0.0000671100000000, 0.0002071600000000 ] - [ -0.0002049100000000, 0.0000972700000000, 0.0001559800000000 ] - [ 0.0002574600000000, 0.0000294500000000, -0.0005031200000000 ] - [ 0.0001512400000000, 0.0001632100000000, -0.0000092800000000 ] - [ 0.0000836200000000, -0.0000259200000000, 0.0001729600000000 ] - [ 0.0002648900000000, 0.0000907200000000, -0.0003779400000000 ] - [ -0.0000836200000000, -0.0000259200000000, -0.0001729600000000 ] - [ -0.0002648900000000, 0.0000907200000000, 0.0003779400000000 ] - [ -0.0002574600000000, 0.0000294500000000, 0.0005031200000000 ] - [ -0.0001512400000000, 0.0001632100000000, 0.0000092800000000 ] - [ 0.0013881400000000, -0.0010196600000000, -0.0003770000000000 ] - [ 0.0002213000000000, 0.0003576900000000, -0.0001165200000000 ] - [ 0.0002182200000000, -0.0000548500000000, -0.0001321500000000 ] - [ 0.0001970700000000, 0.0001299500000000, -0.0001820100000000 ] - [ -0.0013881400000000, -0.0010196600000000, 0.0003770000000000 ] - [ -0.0002213000000000, 0.0003576900000000, 0.0001165200000000 ] - [ -0.0002182200000000, -0.0000548500000000, 0.0001321500000000 ] - [ -0.0001970700000000, 0.0001299500000000, 0.0001820100000000 ] - [ -0.0001556600000000, -0.0003592800000000, -0.0002395400000000 ] - [ 0.0006094900000000, -0.0015263900000000, 0.0012747900000000 ] - [ -0.0000041900000000, -0.0000598200000000, 0.0000903600000000 ] - [ -0.0000472400000000, -0.0000278500000000, -0.0000457400000000 ] - [ 0.0001556600000000, -0.0003592800000000, 0.0002395400000000 ] - [ -0.0006094900000000, -0.0015263900000000, -0.0012747900000000 ] - [ 0.0000041900000000, -0.0000598200000000, -0.0000903600000000 ] - [ 0.0000472400000000, -0.0000278500000000, 0.0000457400000000 ] - [ 0.0000434200000000, 0.0000026700000000, -0.0000907200000000 ] - [ 0.0000073300000000, -0.0000678500000000, 0.0000370100000000 ] - [ -0.0006855600000000, -0.0004220200000000, 0.0007063700000000 ] - [ 0.0000861400000000, -0.0003074300000000, -0.0001814500000000 ] - [ 0.0006855600000000, -0.0004220200000000, -0.0007063700000000 ] - [ -0.0000861400000000, -0.0003074300000000, 0.0001814500000000 ] - [ -0.0000434200000000, 0.0000026700000000, 0.0000907200000000 ] - [ -0.0000073300000000, -0.0000678500000000, -0.0000370100000000 ] - [ 0.0000000000000000, 0.0127188000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002774900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001700400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000424700000000, 0.0000000000000000 ] - [ -0.0000873700000000, 0.0001616000000000, 0.0004642300000000 ] - [ 0.0000125300000000, -0.0001927300000000, -0.0001010700000000 ] - [ 0.0000873700000000, 0.0001616000000000, -0.0004642300000000 ] - [ -0.0000125300000000, -0.0001927300000000, 0.0001010700000000 ] - [ 0.0005069200000000, 0.0007905000000000, -0.0002398800000000 ] - [ -0.0000754400000000, -0.0002713000000000, 0.0000188900000000 ] - [ -0.0000499800000000, 0.0001646200000000, 0.0000344800000000 ] - [ -0.0000187000000000, -0.0001392500000000, 0.0000082700000000 ] - [ -0.0005069200000000, 0.0007905000000000, 0.0002398800000000 ] - [ 0.0000754400000000, -0.0002713000000000, -0.0000188900000000 ] - [ 0.0000499800000000, 0.0001646200000000, -0.0000344800000000 ] - [ 0.0000187000000000, -0.0001392500000000, -0.0000082700000000 ] - [ 0.0000741500000000, 0.0002203000000000, 0.0000454500000000 ] - [ 0.0000031200000000, -0.0001187200000000, -0.0000489900000000 ] - [ -0.0021399500000000, -0.0006815400000000, -0.0028092700000000 ] - [ 0.0000667500000000, -0.0002416400000000, 0.0000347700000000 ] - [ 0.0021399500000000, -0.0006815400000000, 0.0028092700000000 ] - [ -0.0000667500000000, -0.0002416400000000, -0.0000347700000000 ] - [ -0.0000741500000000, 0.0002203000000000, -0.0000454500000000 ] - [ -0.0000031200000000, -0.0001187200000000, 0.0000489900000000 ] - [ 0.0000000000000000, -0.0001196600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001187700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000401300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000405300000000, 0.0000000000000000 ] - [ -0.0000371600000000, 0.0000509800000000, -0.0002126700000000 ] - [ 0.0000060300000000, -0.0001854900000000, 0.0000728500000000 ] - [ 0.0000371600000000, 0.0000509800000000, 0.0002126700000000 ] - [ -0.0000060300000000, -0.0001854900000000, -0.0000728500000000 ]- atom: 65 displacement: [ -0.0034660034056066, 0.0000000000000000, 0.0093801290178933 ] forces: - [ -0.0022656500000000, -0.0000199100000000, 0.0012003800000000 ] - [ 0.0000043800000000, 0.0000384900000000, -0.0000060400000000 ] - [ -0.0022521700000000, 0.0000831800000000, 0.0012137600000000 ] - [ 0.0000040600000000, 0.0000282000000000, -0.0000056300000000 ] - [ 0.0023438100000000, -0.0000420700000000, -0.0013219500000000 ] - [ 0.0004451900000000, -0.0000332100000000, -0.0001449800000000 ] - [ -0.0004084800000000, -0.0000333100000000, 0.0000975200000000 ] - [ -0.0002492100000000, -0.0000332900000000, 0.0000558600000000 ] - [ -0.0000971100000000, 0.0002104100000000, 0.0000022700000000 ] - [ -0.0000021800000000, -0.0001059500000000, -0.0000169500000000 ] - [ -0.0000969100000000, -0.0001443300000000, 0.0000024400000000 ] - [ -0.0000020600000000, 0.0001729000000000, -0.0000168500000000 ] - [ -0.0006341200000000, -0.0000331800000000, 0.0008997000000000 ] - [ 0.0000913300000000, -0.0000331100000000, 0.0000108800000000 ] - [ -0.0004765100000000, -0.0000333200000000, 0.0000461600000000 ] - [ -0.0001405900000000, -0.0000333000000000, 0.0000316900000000 ] - [ 0.0005368800000000, 0.0005266900000000, 0.0029755800000000 ] - [ 0.0002104500000000, -0.0000183100000000, -0.0001429400000000 ] - [ 0.0017754100000000, 0.0000123700000000, -0.0012707900000000 ] - [ 0.0001871200000000, -0.0000411600000000, -0.0001891500000000 ] - [ 0.0013691800000000, -0.0000625200000000, -0.0009339400000000 ] - [ -0.0002238400000000, -0.0000101900000000, 0.0001426700000000 ] - [ 0.0001139200000000, -0.0006117100000000, 0.0034996700000000 ] - [ -0.0002003200000000, -0.0000327800000000, 0.0001894500000000 ] - [ -0.0008769700000000, -0.0005442600000000, 0.0013451400000000 ] - [ 0.0000255000000000, 0.0002199400000000, 0.0001552100000000 ] - [ 0.0004067500000000, 0.0000983900000000, -0.0005113600000000 ] - [ 0.0003257000000000, -0.0000506200000000, -0.0003862400000000 ] - [ -0.0012834000000000, 0.0006054900000000, 0.0016706100000000 ] - [ -0.0003864800000000, -0.0001685700000000, 0.0004872700000000 ] - [ -0.0000053800000000, -0.0000471400000000, -0.0001790000000000 ] - [ -0.0000848800000000, 0.0001021500000000, -0.0000543100000000 ] - [ 0.0002017100000000, 0.0002716200000000, -0.0002271200000000 ] - [ 0.0002590300000000, -0.0001844800000000, -0.0001229900000000 ] - [ 0.0002169500000000, -0.0002355800000000, -0.0003278900000000 ] - [ 0.0001629200000000, 0.0001294200000000, -0.0002740900000000 ] - [ -0.0001944400000000, 0.0001840200000000, 0.0000040900000000 ] - [ -0.0002481600000000, -0.0001804600000000, 0.0000583300000000 ] - [ -0.0002097700000000, -0.0003238400000000, 0.0001051700000000 ] - [ -0.0001518800000000, 0.0001335400000000, 0.0002095200000000 ] - [ 0.0003130800000000, 0.0001418300000000, 0.0006789700000000 ] - [ 0.0001830500000000, 0.0000369400000000, -0.0000588700000000 ] - [ 0.0004090700000000, -0.0000194900000000, -0.0006845800000000 ] - [ 0.0002682800000000, 0.0000351400000000, -0.0002837300000000 ] - [ -0.0000887800000000, -0.0000876800000000, 0.0010114100000000 ] - [ -0.0002284200000000, 0.0000147600000000, 0.0002730700000000 ] - [ -0.0000029500000000, 0.0000707500000000, -0.0003522500000000 ] - [ -0.0001430000000000, 0.0000161100000000, 0.0000485400000000 ] - [ -0.0000327100000000, 0.0000983400000000, -0.0000857900000000 ] - [ 0.0004053900000000, -0.0008804200000000, -0.0001119600000000 ] - [ -0.0000040400000000, -0.0000559100000000, 0.0001155300000000 ] - [ -0.0000770100000000, 0.0001413100000000, 0.0002171600000000 ] - [ 0.0000227000000000, -0.0001236800000000, -0.0001216700000000 ] - [ 0.0004590100000000, 0.0008551700000000, -0.0001440300000000 ] - [ 0.0000511900000000, 0.0000305400000000, 0.0000786600000000 ] - [ -0.0000215300000000, -0.0001666800000000, 0.0001807400000000 ] - [ 0.0001385300000000, 0.0002327400000000, 0.0003303300000000 ] - [ 0.0000151800000000, -0.0000336000000000, 0.0000437700000000 ] - [ -0.0008734500000000, -0.0009411900000000, 0.0001338700000000 ] - [ 0.0000291100000000, 0.0000841000000000, -0.0000587700000000 ] - [ -0.0009223900000000, 0.0009599100000000, 0.0001699900000000 ] - [ -0.0000263400000000, -0.0000588400000000, -0.0000218100000000 ] - [ 0.0000826800000000, -0.0002065500000000, 0.0003676800000000 ] - [ -0.0000401600000000, 0.0000592500000000, 0.0000800200000000 ] - [ 0.0006911800000000, 0.0000714000000000, -0.0151861800000000 ] - [ 0.0000154000000000, 0.0000457700000000, -0.0000611900000000 ] - [ -0.0000432800000000, 0.0000458500000000, 0.0005059800000000 ] - [ -0.0000010500000000, 0.0000460000000000, 0.0000582700000000 ] - [ -0.0001107400000000, -0.0005110100000000, 0.0002596800000000 ] - [ -0.0000053700000000, 0.0000524400000000, 0.0000098700000000 ] - [ -0.0001120000000000, 0.0004226000000000, 0.0002628200000000 ] - [ -0.0000053800000000, -0.0001448100000000, 0.0000101000000000 ] - [ -0.0017641600000000, 0.0004739000000000, 0.0004552200000000 ] - [ -0.0000241600000000, -0.0000383900000000, -0.0000301800000000 ] - [ 0.0000465000000000, -0.0001198800000000, 0.0003913900000000 ] - [ -0.0000357900000000, 0.0000122500000000, 0.0000699900000000 ] - [ -0.0016925300000000, -0.0004959600000000, 0.0004162600000000 ] - [ 0.0000311300000000, 0.0000126200000000, -0.0000666600000000 ] - [ 0.0001014000000000, 0.0000938300000000, 0.0003554700000000 ] - [ 0.0000193100000000, -0.0000376300000000, 0.0000333500000000 ] - [ -0.0000089300000000, -0.0001161600000000, 0.0002006000000000 ] - [ 0.0000482400000000, 0.0000597100000000, 0.0000495400000000 ] - [ 0.0023586000000000, 0.0020785800000000, 0.0009329900000000 ] - [ 0.0000119800000000, -0.0000544600000000, -0.0000897900000000 ] - [ 0.0022903500000000, -0.0020467500000000, 0.0009783800000000 ] - [ -0.0000429700000000, 0.0000794800000000, -0.0000535800000000 ] - [ -0.0000641500000000, 0.0001415700000000, 0.0002368300000000 ] - [ -0.0000068800000000, -0.0000343900000000, 0.0000861600000000 ] - [ -0.0000612400000000, 0.0000461300000000, -0.0001938000000000 ] - [ -0.0000329100000000, 0.0000463900000000, -0.0001832700000000 ] - [ -0.0000102400000000, 0.0000459800000000, 0.0001678300000000 ] - [ 0.0000183800000000, 0.0000459000000000, 0.0001784000000000 ] - [ 0.0001485100000000, 0.0001408200000000, 0.0000683100000000 ] - [ -0.0000074800000000, -0.0001122400000000, -0.0000039900000000 ] - [ 0.0001494600000000, -0.0002330300000000, 0.0000680200000000 ] - [ -0.0000074300000000, 0.0000204300000000, -0.0000042400000000 ]