# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc5f5b94-ef5a-487e-8be2-0e4359a5d0e4/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 LaCN2Cl / P2_1/m (11) / materials id 567373](https://mdr.nims.go.jp/datasets/1ced2614-4509-47e4-ae9a-d92992396967) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.308820580000000, 0.000000000000000, -0.010882610000000 ] # a - [ 0.000000000000000, 3.984689190000000, 0.000000000000000 ] # b - [ -1.370814120000000, 0.000000000000000, 7.337067980000000 ] # c points: - symbol: La # 1 coordinates: [ 0.176483550000000, 0.250000000000000, 0.737267330000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.823516450000000, 0.750000000000000, 0.262732670000000 ] mass: 138.905470 - symbol: C # 3 coordinates: [ 0.347393130000000, 0.250000000000000, 0.358557600000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.652606870000000, 0.750000000000000, 0.641442400000000 ] mass: 12.010700 - symbol: N # 5 coordinates: [ 0.429071290000000, 0.750000000000000, 0.659701090000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.879349150000000, 0.750000000000000, 0.619178870000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.120650850000000, 0.250000000000000, 0.380821130000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.570928710000000, 0.250000000000000, 0.340298910000000 ] mass: 14.006700 - symbol: Cl # 9 coordinates: [ 0.744231360000000, 0.250000000000000, 0.955734440000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.255768640000000, 0.750000000000000, 0.044265560000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.188437926060601, 0.000000000000000, 0.035206620749804 ] # a* - [ 0.000000000000000, 0.250960602525689, 0.000000000000000 ] # b* - [ 0.000279498086172, 0.000000000000000, 0.136346445562446 ] # c*unit_cell: lattice: - [ 5.308820580000000, 0.000000000000000, -0.010882610000000 ] # a - [ 0.000000000000000, 3.984689190000000, 0.000000000000000 ] # b - [ -1.370814120000000, 0.000000000000000, 7.337067980000000 ] # c points: - symbol: La # 1 coordinates: [ 0.176483550000000, 0.250000000000000, 0.737267330000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.823516450000000, 0.750000000000000, 0.262732670000000 ] mass: 138.905470 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.347393130000000, 0.250000000000000, 0.358557600000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.652606870000000, 0.750000000000000, 0.641442400000000 ] mass: 12.010700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.429071290000000, 0.750000000000000, 0.659701090000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.879349150000000, 0.750000000000000, 0.619178870000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.120650850000000, 0.250000000000000, 0.380821130000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.570928710000000, 0.250000000000000, 0.340298910000000 ] mass: 14.006700 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.744231360000000, 0.250000000000000, 0.955734440000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.255768640000000, 0.750000000000000, 0.044265560000000 ] mass: 35.453000 reduced_to: 10supercell: lattice: - [ 10.617641160000000, 0.000000000000000, -0.021765220000000 ] # a - [ 0.000000000000000, 11.954067569999999, 0.000000000000000 ] # b - [ -2.741628240000000, 0.000000000000000, 14.674135959999999 ] # c points: - symbol: La # 1 coordinates: [ 0.088241775000000, 0.083333333333333, 0.368633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.588241775000000, 0.083333333333333, 0.368633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.088241775000000, 0.416666666666667, 0.368633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.588241775000000, 0.416666666666667, 0.368633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.088241775000000, 0.750000000000000, 0.368633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.588241775000000, 0.750000000000000, 0.368633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.088241775000000, 0.083333333333333, 0.868633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.588241775000000, 0.083333333333333, 0.868633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.088241775000000, 0.416666666666667, 0.868633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.588241775000000, 0.416666666666667, 0.868633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.088241775000000, 0.750000000000000, 0.868633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.588241775000000, 0.750000000000000, 0.868633665000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.411758225000000, 0.250000000000000, 0.131366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.911758225000000, 0.250000000000000, 0.131366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.411758225000000, 0.583333333333333, 0.131366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.911758225000000, 0.583333333333333, 0.131366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.411758225000000, 0.916666666666667, 0.131366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 18 coordinates: [ 0.911758225000000, 0.916666666666667, 0.131366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 19 coordinates: [ 0.411758225000000, 0.250000000000000, 0.631366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 20 coordinates: [ 0.911758225000000, 0.250000000000000, 0.631366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 21 coordinates: [ 0.411758225000000, 0.583333333333333, 0.631366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 22 coordinates: [ 0.911758225000000, 0.583333333333333, 0.631366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 23 coordinates: [ 0.411758225000000, 0.916666666666667, 0.631366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 24 coordinates: [ 0.911758225000000, 0.916666666666667, 0.631366335000000 ] mass: 138.905470 reduced_to: 13 - symbol: C # 25 coordinates: [ 0.173696565000000, 0.083333333333333, 0.179278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.673696565000000, 0.083333333333333, 0.179278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.173696565000000, 0.416666666666667, 0.179278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.673696565000000, 0.416666666666667, 0.179278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 29 coordinates: [ 0.173696565000000, 0.750000000000000, 0.179278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 30 coordinates: [ 0.673696565000000, 0.750000000000000, 0.179278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 31 coordinates: [ 0.173696565000000, 0.083333333333333, 0.679278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 32 coordinates: [ 0.673696565000000, 0.083333333333333, 0.679278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 33 coordinates: [ 0.173696565000000, 0.416666666666667, 0.679278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 34 coordinates: [ 0.673696565000000, 0.416666666666667, 0.679278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 35 coordinates: [ 0.173696565000000, 0.750000000000000, 0.679278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 36 coordinates: [ 0.673696565000000, 0.750000000000000, 0.679278800000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 37 coordinates: [ 0.326303435000000, 0.250000000000000, 0.320721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.826303435000000, 0.250000000000000, 0.320721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.326303435000000, 0.583333333333333, 0.320721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.826303435000000, 0.583333333333333, 0.320721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.326303435000000, 0.916666666666667, 0.320721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 42 coordinates: [ 0.826303435000000, 0.916666666666667, 0.320721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 43 coordinates: [ 0.326303435000000, 0.250000000000000, 0.820721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 44 coordinates: [ 0.826303435000000, 0.250000000000000, 0.820721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 45 coordinates: [ 0.326303435000000, 0.583333333333333, 0.820721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.826303435000000, 0.583333333333333, 0.820721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 47 coordinates: [ 0.326303435000000, 0.916666666666667, 0.820721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 48 coordinates: [ 0.826303435000000, 0.916666666666667, 0.820721200000000 ] mass: 12.010700 reduced_to: 37 - symbol: N # 49 coordinates: [ 0.214535645000000, 0.250000000000000, 0.329850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.714535645000000, 0.250000000000000, 0.329850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.214535645000000, 0.583333333333333, 0.329850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.714535645000000, 0.583333333333333, 0.329850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.214535645000000, 0.916666666666667, 0.329850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.714535645000000, 0.916666666666667, 0.329850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.214535645000000, 0.250000000000000, 0.829850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.714535645000000, 0.250000000000000, 0.829850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.214535645000000, 0.583333333333333, 0.829850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.714535645000000, 0.583333333333333, 0.829850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 59 coordinates: [ 0.214535645000000, 0.916666666666667, 0.829850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 60 coordinates: [ 0.714535645000000, 0.916666666666667, 0.829850545000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 61 coordinates: [ 0.439674575000000, 0.250000000000000, 0.309589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.939674575000000, 0.250000000000000, 0.309589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.439674575000000, 0.583333333333333, 0.309589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.939674575000000, 0.583333333333333, 0.309589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.439674575000000, 0.916666666666667, 0.309589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.939674575000000, 0.916666666666667, 0.309589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.439674575000000, 0.250000000000000, 0.809589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 68 coordinates: [ 0.939674575000000, 0.250000000000000, 0.809589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 69 coordinates: [ 0.439674575000000, 0.583333333333333, 0.809589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 70 coordinates: [ 0.939674575000000, 0.583333333333333, 0.809589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 71 coordinates: [ 0.439674575000000, 0.916666666666667, 0.809589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 72 coordinates: [ 0.939674575000000, 0.916666666666667, 0.809589435000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 73 coordinates: [ 0.060325425000000, 0.083333333333333, 0.190410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.560325425000000, 0.083333333333333, 0.190410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.060325425000000, 0.416666666666667, 0.190410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.560325425000000, 0.416666666666667, 0.190410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.060325425000000, 0.750000000000000, 0.190410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.560325425000000, 0.750000000000000, 0.190410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.060325425000000, 0.083333333333333, 0.690410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.560325425000000, 0.083333333333333, 0.690410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.060325425000000, 0.416666666666667, 0.690410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 82 coordinates: [ 0.560325425000000, 0.416666666666667, 0.690410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 83 coordinates: [ 0.060325425000000, 0.750000000000000, 0.690410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 84 coordinates: [ 0.560325425000000, 0.750000000000000, 0.690410565000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 85 coordinates: [ 0.285464355000000, 0.083333333333333, 0.170149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.785464355000000, 0.083333333333333, 0.170149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.285464355000000, 0.416666666666667, 0.170149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.785464355000000, 0.416666666666667, 0.170149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.285464355000000, 0.750000000000000, 0.170149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.785464355000000, 0.750000000000000, 0.170149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.285464355000000, 0.083333333333333, 0.670149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 92 coordinates: [ 0.785464355000000, 0.083333333333333, 0.670149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 93 coordinates: [ 0.285464355000000, 0.416666666666667, 0.670149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 94 coordinates: [ 0.785464355000000, 0.416666666666667, 0.670149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 95 coordinates: [ 0.285464355000000, 0.750000000000000, 0.670149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 96 coordinates: [ 0.785464355000000, 0.750000000000000, 0.670149455000000 ] mass: 14.006700 reduced_to: 85 - symbol: Cl # 97 coordinates: [ 0.372115680000000, 0.083333333333333, 0.477867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.872115680000000, 0.083333333333333, 0.477867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.372115680000000, 0.416666666666667, 0.477867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.872115680000000, 0.416666666666667, 0.477867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.372115680000000, 0.750000000000000, 0.477867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.872115680000000, 0.750000000000000, 0.477867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.372115680000000, 0.083333333333333, 0.977867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.872115680000000, 0.083333333333333, 0.977867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.372115680000000, 0.416666666666667, 0.977867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.872115680000000, 0.416666666666667, 0.977867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.372115680000000, 0.750000000000000, 0.977867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.872115680000000, 0.750000000000000, 0.977867220000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.127884320000000, 0.250000000000000, 0.022132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.627884320000000, 0.250000000000000, 0.022132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.127884320000000, 0.583333333333333, 0.022132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.627884320000000, 0.583333333333333, 0.022132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.127884320000000, 0.916666666666667, 0.022132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.627884320000000, 0.916666666666667, 0.022132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.127884320000000, 0.250000000000000, 0.522132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.627884320000000, 0.250000000000000, 0.522132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.127884320000000, 0.583333333333333, 0.522132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.627884320000000, 0.583333333333333, 0.522132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.127884320000000, 0.916666666666667, 0.522132780000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.627884320000000, 0.916666666666667, 0.522132780000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (La) - [ 4.759176330000000, 0.000000000000000, -0.283355690000000 ] - [ 0.000000000000000, 4.522356590000000, 0.000000000000000 ] - [ -0.192467660000000, 0.000000000000000, 3.961427290000000 ]- # 2 (La) - [ 4.759176330000000, 0.000000000000000, -0.283355690000000 ] - [ 0.000000000000000, 4.522356590000000, 0.000000000000000 ] - [ -0.192467660000000, 0.000000000000000, 3.961427290000001 ]- # 3 (C) - [ 5.118704530000000, 0.000000000000000, -0.498198320000000 ] - [ 0.000000000000000, 0.016368260000000, 0.000000000000000 ] - [ -0.806664860000000, 0.000000000000000, 0.317642800000000 ]- # 4 (C) - [ 5.118704530000000, 0.000000000000000, -0.498198320000000 ] - [ 0.000000000000000, 0.016368260000000, 0.000000000000000 ] - [ -0.806664860000000, 0.000000000000000, 0.317642800000000 ]- # 5 (N) - [ -4.116616150000000, 0.000000000000000, 0.640200170000000 ] - [ 0.000000000000000, -1.782859990000000, 0.000000000000000 ] - [ 0.638368000000000, 0.000000000000000, -1.027547200000000 ]- # 6 (N) - [ -4.271746670000000, 0.000000000000000, -0.033554590000000 ] - [ 0.000000000000000, -1.641413720000000, 0.000000000000000 ] - [ 0.287182090000000, 0.000000000000000, -1.725895260000000 ]- # 7 (N) - [ -4.271746670000000, 0.000000000000000, -0.033554590000000 ] - [ 0.000000000000000, -1.641413720000001, 0.000000000000000 ] - [ 0.287182090000000, 0.000000000000000, -1.725895260000000 ]- # 8 (N) - [ -4.116616150000000, 0.000000000000000, 0.640200170000000 ] - [ 0.000000000000000, -1.782859990000000, 0.000000000000000 ] - [ 0.638368000000000, 0.000000000000000, -1.027547200000000 ]- # 9 (Cl) - [ -1.489518030000000, 0.000000000000000, 0.174908430000000 ] - [ 0.000000000000000, -1.114451140000000, 0.000000000000000 ] - [ 0.073582440000000, 0.000000000000000, -1.525627640000000 ]- # 10 (Cl) - [ -1.489518030000000, 0.000000000000000, 0.174908430000000 ] - [ 0.000000000000000, -1.114451140000000, 0.000000000000000 ] - [ 0.073582440000000, 0.000000000000000, -1.525627640000000 ]dielectric_constant: - [ 6.144111170000000, 0.000000000000000, -0.340085830000000 ] - [ 0.000000000000000, 4.268772810000000, 0.000000000000000 ] - [ -0.334908120000000, 0.000000000000000, 4.236054760000000 ]displacements:- atom: 1 displacement: [ 0.0099999789893895, 0.0000000000000000, -0.0000204990674877 ] forces: - [ -0.0731391600000000, 0.0000000000000000, 0.0079796200000000 ] - [ 0.0154257300000000, 0.0000000000000000, 0.0006752700000000 ] - [ -0.0090187900000000, 0.0001821900000000, 0.0009663000000000 ] - [ 0.0039519300000000, -0.0001131600000000, 0.0008356300000000 ] - [ -0.0090187900000000, -0.0001821900000000, 0.0009663000000000 ] - [ 0.0039519300000000, 0.0001131600000000, 0.0008356300000000 ] - [ -0.0014489800000000, 0.0000000000000000, 0.0001757100000000 ] - [ -0.0005864500000000, 0.0000000000000000, 0.0008379100000000 ] - [ -0.0012511500000000, 0.0000637300000000, 0.0004029400000000 ] - [ -0.0007944700000000, -0.0000367100000000, 0.0008529400000000 ] - [ -0.0012511500000000, -0.0000637300000000, 0.0004029400000000 ] - [ -0.0007944700000000, 0.0000367100000000, 0.0008529400000000 ] - [ 0.0041667500000000, 0.0008234900000000, -0.0039171700000000 ] - [ -0.0023050800000000, -0.0008382100000000, 0.0050439100000000 ] - [ 0.0019829700000000, 0.0000000000000000, -0.0008888100000000 ] - [ 0.0000956400000000, 0.0000000000000000, -0.0006156700000000 ] - [ 0.0041667500000000, -0.0008234900000000, -0.0039171700000000 ] - [ -0.0023050800000000, 0.0008382100000000, 0.0050439100000000 ] - [ 0.0005004000000000, 0.0030089400000000, 0.0030658800000000 ] - [ 0.0009447400000000, -0.0035097100000000, -0.0050941600000000 ] - [ 0.0008954400000000, 0.0000000000000000, 0.0001143900000000 ] - [ 0.0010345100000000, 0.0000000000000000, -0.0015235400000000 ] - [ 0.0005004000000000, -0.0030089400000000, 0.0030658800000000 ] - [ 0.0009447400000000, 0.0035097100000000, -0.0050941600000000 ] - [ -0.0069827200000000, 0.0000000000000000, -0.0056954400000000 ] - [ 0.0042471800000000, 0.0000000000000000, 0.0000698200000000 ] - [ -0.0049893200000000, 0.0005461100000000, 0.0002906700000000 ] - [ -0.0006778500000000, -0.0003817900000000, 0.0006834000000000 ] - [ -0.0049893200000000, -0.0005461100000000, 0.0002906700000000 ] - [ -0.0006778500000000, 0.0003817900000000, 0.0006834000000000 ] - [ -0.0065454700000000, 0.0000000000000000, 0.0008476100000000 ] - [ 0.0012302200000000, 0.0000000000000000, 0.0003048800000000 ] - [ -0.0036614400000000, 0.0000248200000000, 0.0007201000000000 ] - [ -0.0018978900000000, 0.0000058500000000, 0.0004575800000000 ] - [ -0.0036614400000000, -0.0000248200000000, 0.0007201000000000 ] - [ -0.0018978900000000, -0.0000058500000000, 0.0004575800000000 ] - [ 0.0270148300000000, 0.0039470400000000, -0.0039072800000000 ] - [ 0.0230684600000000, -0.0037276500000000, -0.0010303200000000 ] - [ 0.0032535100000000, 0.0000000000000000, -0.0007083200000000 ] - [ 0.0027329600000000, 0.0000000000000000, -0.0004601400000000 ] - [ 0.0270148300000000, -0.0039470400000000, -0.0039072800000000 ] - [ 0.0230684600000000, 0.0037276500000000, -0.0010303200000000 ] - [ 0.0027004600000000, 0.0000258000000000, -0.0006592300000000 ] - [ 0.0032471900000000, -0.0000259900000000, -0.0005584400000000 ] - [ 0.0029399900000000, 0.0000000000000000, -0.0006494700000000 ] - [ 0.0029446800000000, 0.0000000000000000, -0.0005755900000000 ] - [ 0.0027004600000000, -0.0000258000000000, -0.0006592300000000 ] - [ 0.0032471900000000, 0.0000259900000000, -0.0005584400000000 ] - [ 0.0035042900000000, 0.0073080600000000, -0.0021254300000000 ] - [ -0.0121315400000000, 0.0006485700000000, 0.0019879400000000 ] - [ -0.0004596400000000, 0.0000000000000000, 0.0003522300000000 ] - [ -0.0007685500000000, 0.0000000000000000, 0.0006090900000000 ] - [ 0.0035042900000000, -0.0073080600000000, -0.0021254300000000 ] - [ -0.0121315400000000, -0.0006485700000000, 0.0019879400000000 ] - [ -0.0004525300000000, -0.0000232300000000, 0.0006225700000000 ] - [ -0.0008660100000000, 0.0000240700000000, 0.0005261300000000 ] - [ -0.0006219100000000, 0.0000000000000000, 0.0006120700000000 ] - [ -0.0006496600000000, 0.0000000000000000, 0.0005023800000000 ] - [ -0.0004525300000000, 0.0000232300000000, 0.0006225700000000 ] - [ -0.0008660100000000, -0.0000240700000000, 0.0005261300000000 ] - [ -0.0153890900000000, -0.0007537100000000, 0.0016679000000000 ] - [ 0.0008734800000000, -0.0020471500000000, 0.0008282700000000 ] - [ -0.0013996800000000, 0.0000000000000000, -0.0001752600000000 ] - [ -0.0006165900000000, 0.0000000000000000, 0.0000757000000000 ] - [ -0.0153890900000000, 0.0007537100000000, 0.0016679000000000 ] - [ 0.0008734800000000, 0.0020471500000000, 0.0008282700000000 ] - [ -0.0009581200000000, 0.0000203300000000, -0.0004276300000000 ] - [ -0.0011344100000000, -0.0000263500000000, 0.0004886800000000 ] - [ -0.0010556300000000, 0.0000000000000000, -0.0001397400000000 ] - [ -0.0009939900000000, 0.0000000000000000, 0.0000802100000000 ] - [ -0.0009581200000000, -0.0000203300000000, -0.0004276300000000 ] - [ -0.0011344100000000, 0.0000263500000000, 0.0004886800000000 ] - [ 0.0085465800000000, 0.0000000000000000, -0.0003940700000000 ] - [ -0.0042711900000000, 0.0000000000000000, 0.0004173900000000 ] - [ 0.0029511300000000, -0.0000269300000000, 0.0002637000000000 ] - [ -0.0010339800000000, -0.0000115000000000, -0.0000428500000000 ] - [ 0.0029511300000000, 0.0000269300000000, 0.0002637000000000 ] - [ -0.0010339800000000, 0.0000115000000000, -0.0000428500000000 ] - [ 0.0036657600000000, 0.0000000000000000, 0.0011343300000000 ] - [ -0.0019865000000000, 0.0000000000000000, -0.0009422000000000 ] - [ 0.0018548000000000, 0.0002362100000000, 0.0002170100000000 ] - [ 0.0001400400000000, -0.0001945800000000, -0.0000726300000000 ] - [ 0.0018548000000000, -0.0002362100000000, 0.0002170100000000 ] - [ 0.0001400400000000, 0.0001945800000000, -0.0000726300000000 ] - [ 0.0035392800000000, 0.0000000000000000, 0.0023884200000000 ] - [ -0.0036705200000000, 0.0000000000000000, -0.0030622400000000 ] - [ 0.0016060100000000, -0.0010143600000000, 0.0001061600000000 ] - [ -0.0006733400000000, 0.0009456300000000, -0.0012587700000000 ] - [ 0.0016060100000000, 0.0010143600000000, 0.0001061600000000 ] - [ -0.0006733400000000, -0.0009456300000000, -0.0012587700000000 ] - [ 0.0031290500000000, 0.0000000000000000, -0.0016223800000000 ] - [ -0.0023230900000000, 0.0000000000000000, 0.0010584300000000 ] - [ 0.0014771000000000, -0.0000689200000000, -0.0005597300000000 ] - [ -0.0003085900000000, 0.0003013300000000, -0.0003061200000000 ] - [ 0.0014771000000000, 0.0000689200000000, -0.0005597300000000 ] - [ -0.0003085900000000, -0.0003013300000000, -0.0003061200000000 ] - [ 0.0008439000000000, 0.0000000000000000, -0.0014135500000000 ] - [ 0.0052536100000000, 0.0000000000000000, 0.0009435800000000 ] - [ -0.0014720000000000, -0.0006048100000000, -0.0000478400000000 ] - [ -0.0012156400000000, 0.0005787200000000, 0.0010844300000000 ] - [ -0.0014720000000000, 0.0006048100000000, -0.0000478400000000 ] - [ -0.0012156400000000, -0.0005787200000000, 0.0010844300000000 ] - [ -0.0015795100000000, 0.0000000000000000, 0.0011192700000000 ] - [ -0.0010061700000000, 0.0000000000000000, 0.0004619200000000 ] - [ -0.0013894600000000, -0.0001595700000000, 0.0008404300000000 ] - [ -0.0011745700000000, 0.0001663900000000, 0.0005358600000000 ] - [ -0.0013894600000000, 0.0001595700000000, 0.0008404300000000 ] - [ -0.0011745700000000, -0.0001663900000000, 0.0005358600000000 ] - [ 0.0017077700000000, -0.0001700800000000, -0.0002980600000000 ] - [ 0.0008984900000000, 0.0000970300000000, -0.0008381600000000 ] - [ 0.0013852200000000, 0.0000000000000000, -0.0004677700000000 ] - [ 0.0011626900000000, 0.0000000000000000, -0.0007615800000000 ] - [ 0.0017077700000000, 0.0001700800000000, -0.0002980600000000 ] - [ 0.0008984900000000, -0.0000970300000000, -0.0008381600000000 ] - [ 0.0047028600000000, 0.0005181100000000, -0.0004359500000000 ] - [ -0.0008715800000000, -0.0000990600000000, -0.0005344800000000 ] - [ 0.0015698500000000, 0.0000000000000000, -0.0007347500000000 ] - [ 0.0009388500000000, 0.0000000000000000, -0.0006780500000000 ] - [ 0.0047028600000000, -0.0005181100000000, -0.0004359500000000 ] - [ -0.0008715800000000, 0.0000990600000000, -0.0005344800000000 ]- atom: 1 displacement: [ -0.0099999789893895, 0.0000000000000000, 0.0000204990674877 ] forces: - [ 0.0712716000000000, 0.0000000000000000, -0.0065923900000000 ] - [ -0.0174746000000000, 0.0000000000000000, 0.0008388700000000 ] - [ 0.0069689600000000, -0.0002273000000000, 0.0005633400000000 ] - [ -0.0060012000000000, 0.0001233300000000, 0.0006774200000000 ] - [ 0.0069689600000000, 0.0002273000000000, 0.0005633400000000 ] - [ -0.0060012000000000, -0.0001233300000000, 0.0006774200000000 ] - [ -0.0006020300000000, 0.0000000000000000, 0.0013393000000000 ] - [ -0.0014619900000000, 0.0000000000000000, 0.0006780200000000 ] - [ -0.0007974500000000, -0.0000650900000000, 0.0011092700000000 ] - [ -0.0012556400000000, 0.0000387600000000, 0.0006619000000000 ] - [ -0.0007974500000000, 0.0000650900000000, 0.0011092700000000 ] - [ -0.0012556400000000, -0.0000387600000000, 0.0006619000000000 ] - [ -0.0021255200000000, -0.0008204200000000, 0.0023915300000000 ] - [ 0.0043879900000000, 0.0008186200000000, -0.0065542600000000 ] - [ 0.0000642000000000, 0.0000000000000000, -0.0006248400000000 ] - [ 0.0019515600000000, 0.0000000000000000, -0.0008987100000000 ] - [ -0.0021255200000000, 0.0008204200000000, 0.0023915300000000 ] - [ 0.0043879900000000, -0.0008186200000000, -0.0065542600000000 ] - [ 0.0015262400000000, -0.0029909800000000, -0.0045653000000000 ] - [ 0.0011226400000000, 0.0035300100000000, 0.0035966000000000 ] - [ 0.0011465900000000, 0.0000000000000000, -0.0016254700000000 ] - [ 0.0010178900000000, 0.0000000000000000, 0.0000129100000000 ] - [ 0.0015262400000000, 0.0029909800000000, -0.0045653000000000 ] - [ 0.0011226400000000, -0.0035300100000000, 0.0035966000000000 ] - [ 0.0008671200000000, 0.0000000000000000, 0.0068713300000000 ] - [ -0.0101536300000000, 0.0000000000000000, 0.0011366900000000 ] - [ -0.0008710500000000, -0.0005479100000000, 0.0009070300000000 ] - [ -0.0051778900000000, 0.0003816000000000, 0.0005135600000000 ] - [ -0.0008710500000000, 0.0005479100000000, 0.0009070300000000 ] - [ -0.0051778900000000, -0.0003816000000000, 0.0005135600000000 ] - [ 0.0006879500000000, 0.0000000000000000, 0.0003390800000000 ] - [ -0.0070874200000000, 0.0000000000000000, 0.0008914900000000 ] - [ -0.0021949300000000, -0.0000282700000000, 0.0004718600000000 ] - [ -0.0039593400000000, -0.0000063300000000, 0.0007385500000000 ] - [ -0.0021949300000000, 0.0000282700000000, 0.0004718600000000 ] - [ -0.0039593400000000, 0.0000063300000000, 0.0007385500000000 ] - [ -0.0211253900000000, -0.0038672000000000, 0.0026968600000000 ] - [ -0.0172074700000000, 0.0038119200000000, -0.0002030900000000 ] - [ 0.0025991100000000, 0.0000000000000000, -0.0004858500000000 ] - [ 0.0031244500000000, 0.0000000000000000, -0.0007347400000000 ] - [ -0.0211253900000000, 0.0038672000000000, 0.0026968600000000 ] - [ -0.0172074700000000, -0.0038119200000000, -0.0002030900000000 ] - [ 0.0031503000000000, -0.0000254500000000, -0.0005355100000000 ] - [ 0.0026100300000000, 0.0000260200000000, -0.0006362800000000 ] - [ 0.0029145900000000, 0.0000000000000000, -0.0005450800000000 ] - [ 0.0029153500000000, 0.0000000000000000, -0.0006192700000000 ] - [ 0.0031503000000000, 0.0000254500000000, -0.0005355100000000 ] - [ 0.0026100300000000, -0.0000260200000000, -0.0006362800000000 ] - [ -0.0045224600000000, -0.0068727900000000, 0.0030815800000000 ] - [ 0.0108362000000000, -0.0006724100000000, -0.0009335800000000 ] - [ -0.0007801500000000, 0.0000000000000000, 0.0006957600000000 ] - [ -0.0004766000000000, 0.0000000000000000, 0.0004394800000000 ] - [ -0.0045224600000000, 0.0068727900000000, 0.0030815800000000 ] - [ 0.0108362000000000, 0.0006724100000000, -0.0009335800000000 ] - [ -0.0007875800000000, 0.0000226500000000, 0.0004267600000000 ] - [ -0.0003771400000000, -0.0000239800000000, 0.0005221200000000 ] - [ -0.0006190700000000, 0.0000000000000000, 0.0004380400000000 ] - [ -0.0005944000000000, 0.0000000000000000, 0.0005462700000000 ] - [ -0.0007875800000000, -0.0000226500000000, 0.0004267600000000 ] - [ -0.0003771400000000, 0.0000239800000000, 0.0005221200000000 ] - [ 0.0133668400000000, 0.0007292300000000, -0.0018013900000000 ] - [ -0.0031141500000000, 0.0023521500000000, -0.0010564000000000 ] - [ -0.0006527000000000, 0.0000000000000000, 0.0000367300000000 ] - [ -0.0014405700000000, 0.0000000000000000, -0.0002145900000000 ] - [ 0.0133668400000000, -0.0007292300000000, -0.0018013900000000 ] - [ -0.0031141500000000, -0.0023521500000000, -0.0010564000000000 ] - [ -0.0010945100000000, -0.0000206400000000, 0.0002877900000000 ] - [ -0.0009215300000000, 0.0000262500000000, -0.0006293600000000 ] - [ -0.0009977000000000, 0.0000000000000000, 0.0000021700000000 ] - [ -0.0010626500000000, 0.0000000000000000, -0.0002179700000000 ] - [ -0.0010945100000000, 0.0000206400000000, 0.0002877900000000 ] - [ -0.0009215300000000, -0.0000262500000000, -0.0006293600000000 ] - [ -0.0064361800000000, 0.0000000000000000, 0.0004753000000000 ] - [ 0.0063484000000000, 0.0000000000000000, -0.0002824800000000 ] - [ -0.0008990200000000, 0.0000255900000000, -0.0001237900000000 ] - [ 0.0030833800000000, 0.0000107400000000, 0.0001835300000000 ] - [ -0.0008990200000000, -0.0000255900000000, -0.0001237900000000 ] - [ 0.0030833800000000, -0.0000107400000000, 0.0001835300000000 ] - [ -0.0016164600000000, 0.0000000000000000, -0.0009985900000000 ] - [ 0.0040386600000000, 0.0000000000000000, 0.0010765100000000 ] - [ 0.0001946400000000, -0.0002343100000000, -0.0000746300000000 ] - [ 0.0019131200000000, 0.0001931100000000, 0.0002114500000000 ] - [ 0.0001946400000000, 0.0002343100000000, -0.0000746300000000 ] - [ 0.0019131200000000, -0.0001931100000000, 0.0002114500000000 ] - [ -0.0021845300000000, 0.0000000000000000, -0.0033998900000000 ] - [ 0.0049411200000000, 0.0000000000000000, 0.0020482200000000 ] - [ -0.0003629700000000, 0.0010130300000000, -0.0011534500000000 ] - [ 0.0019119300000000, -0.0009452000000000, 0.0002122900000000 ] - [ -0.0003629700000000, -0.0010130300000000, -0.0011534500000000 ] - [ 0.0019119300000000, 0.0009452000000000, 0.0002122900000000 ] - [ -0.0018820900000000, 0.0000000000000000, 0.0005735700000000 ] - [ 0.0035636200000000, 0.0000000000000000, -0.0021076000000000 ] - [ -0.0002335600000000, 0.0000730600000000, -0.0004833900000000 ] - [ 0.0015500900000000, -0.0003029800000000, -0.0007420900000000 ] - [ -0.0002335600000000, -0.0000730600000000, -0.0004833900000000 ] - [ 0.0015500900000000, 0.0003029800000000, -0.0007420900000000 ] - [ -0.0030716700000000, 0.0000000000000000, 0.0028895100000000 ] - [ -0.0082761500000000, 0.0000000000000000, 0.0006628900000000 ] - [ -0.0010832200000000, 0.0006021600000000, 0.0013577000000000 ] - [ -0.0013477100000000, -0.0005811800000000, 0.0002250400000000 ] - [ -0.0010832200000000, -0.0006021600000000, 0.0013577000000000 ] - [ -0.0013477100000000, 0.0005811800000000, 0.0002250400000000 ] - [ -0.0009786400000000, 0.0000000000000000, 0.0001945600000000 ] - [ -0.0015550000000000, 0.0000000000000000, 0.0008473800000000 ] - [ -0.0011685500000000, 0.0001593300000000, 0.0004714900000000 ] - [ -0.0013834800000000, -0.0001660300000000, 0.0007757500000000 ] - [ -0.0011685500000000, -0.0001593300000000, 0.0004714900000000 ] - [ -0.0013834800000000, 0.0001660300000000, 0.0007757500000000 ] - [ 0.0008499800000000, 0.0001712000000000, -0.0010138200000000 ] - [ 0.0016572100000000, -0.0000982900000000, -0.0004702800000000 ] - [ 0.0011708800000000, 0.0000000000000000, -0.0008416000000000 ] - [ 0.0013932600000000, 0.0000000000000000, -0.0005481400000000 ] - [ 0.0008499800000000, -0.0001712000000000, -0.0010138200000000 ] - [ 0.0016572100000000, 0.0000982900000000, -0.0004702800000000 ] - [ -0.0021546900000000, -0.0005306500000000, -0.0008712100000000 ] - [ 0.0034291000000000, 0.0000957000000000, -0.0007790800000000 ] - [ 0.0009855800000000, 0.0000000000000000, -0.0005769700000000 ] - [ 0.0016178700000000, 0.0000000000000000, -0.0006328700000000 ] - [ -0.0021546900000000, 0.0005306500000000, -0.0008712100000000 ] - [ 0.0034291000000000, -0.0000957000000000, -0.0007790800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011424100000000, -0.1141492800000000, 0.0008860800000000 ] - [ -0.0010147700000000, -0.0169559200000000, 0.0007558900000000 ] - [ -0.0012244700000000, 0.0254974600000000, 0.0010171400000000 ] - [ -0.0008974900000000, 0.0085045300000000, 0.0022352400000000 ] - [ -0.0008171400000000, 0.0252157300000000, 0.0004605600000000 ] - [ -0.0011423600000000, 0.0084943100000000, -0.0007715300000000 ] - [ -0.0010224800000000, -0.0012816600000000, 0.0007266400000000 ] - [ -0.0010189600000000, -0.0011836000000000, 0.0007289400000000 ] - [ -0.0010857000000000, 0.0006316100000000, 0.0010673100000000 ] - [ -0.0009828900000000, 0.0005922100000000, 0.0007889200000000 ] - [ -0.0009575600000000, 0.0006455000000000, 0.0003806800000000 ] - [ -0.0010609000000000, 0.0005927300000000, 0.0006632800000000 ] - [ 0.0018240200000000, -0.0022971400000000, -0.0064339500000000 ] - [ 0.0001746000000000, -0.0015641500000000, -0.0108945900000000 ] - [ 0.0010264800000000, 0.0045690600000000, -0.0007321700000000 ] - [ 0.0010125000000000, 0.0047622500000000, -0.0007332300000000 ] - [ 0.0002029400000000, -0.0022555300000000, 0.0049571300000000 ] - [ 0.0018754500000000, -0.0015054900000000, 0.0094029600000000 ] - [ 0.0040337400000000, -0.0018849300000000, 0.0022201400000000 ] - [ -0.0024949600000000, -0.0019271200000000, 0.0023984000000000 ] - [ 0.0010228400000000, 0.0037323600000000, -0.0007163900000000 ] - [ 0.0010216500000000, 0.0036329500000000, -0.0007167800000000 ] - [ -0.0019833700000000, -0.0018605500000000, -0.0036828400000000 ] - [ 0.0045315000000000, -0.0018895900000000, -0.0038650500000000 ] - [ -0.0030413900000000, -0.0008908800000000, 0.0006211200000000 ] - [ -0.0029201500000000, -0.0002687600000000, 0.0005981800000000 ] - [ -0.0012232900000000, 0.0003234900000000, 0.0000600200000000 ] - [ -0.0030199300000000, 0.0001598400000000, 0.0004288800000000 ] - [ -0.0046204500000000, 0.0003246100000000, 0.0011433000000000 ] - [ -0.0028336900000000, 0.0001600500000000, 0.0007762500000000 ] - [ -0.0029306400000000, -0.0008835000000000, 0.0006009700000000 ] - [ -0.0029253700000000, 0.0000712100000000, 0.0006028900000000 ] - [ -0.0033487100000000, 0.0004710800000000, 0.0012110800000000 ] - [ -0.0031292300000000, -0.0000373700000000, 0.0006255400000000 ] - [ -0.0025071900000000, 0.0004718200000000, -0.0000078700000000 ] - [ -0.0027297500000000, -0.0000377000000000, 0.0005788400000000 ] - [ 0.0314968900000000, 0.0015081100000000, -0.0042045800000000 ] - [ -0.0214766200000000, 0.0008444700000000, 0.0020395700000000 ] - [ 0.0029378500000000, -0.0001822200000000, -0.0006006900000000 ] - [ 0.0029199500000000, -0.0002384800000000, -0.0005988900000000 ] - [ -0.0254276700000000, 0.0014281700000000, 0.0029606500000000 ] - [ 0.0272593200000000, 0.0007863000000000, -0.0032716400000000 ] - [ 0.0029020500000000, -0.0000490700000000, -0.0005959800000000 ] - [ 0.0025392300000000, -0.0000191500000000, -0.0006119400000000 ] - [ 0.0029274300000000, 0.0000943700000000, -0.0006010500000000 ] - [ 0.0029271800000000, 0.0000332800000000, -0.0006007800000000 ] - [ 0.0029566800000000, -0.0000488300000000, -0.0006055900000000 ] - [ 0.0033170600000000, -0.0000182300000000, -0.0005890600000000 ] - [ -0.0010730800000000, 0.0145789700000000, -0.0025697400000000 ] - [ 0.0160376200000000, 0.0018281900000000, -0.0029100000000000 ] - [ -0.0006415000000000, -0.0042888500000000, 0.0005271600000000 ] - [ -0.0006247900000000, -0.0028623200000000, 0.0005252600000000 ] - [ 0.0003187200000000, 0.0138308900000000, 0.0033964600000000 ] - [ -0.0172700300000000, 0.0018429400000000, 0.0039607700000000 ] - [ -0.0005485900000000, 0.0003286400000000, 0.0004327500000000 ] - [ -0.0003837700000000, 0.0002378300000000, 0.0005045500000000 ] - [ -0.0006294800000000, -0.0006657500000000, 0.0005261700000000 ] - [ -0.0006310400000000, -0.0004634200000000, 0.0005257500000000 ] - [ -0.0007104900000000, 0.0003269800000000, 0.0006184400000000 ] - [ -0.0008765200000000, 0.0002341100000000, 0.0005469100000000 ] - [ -0.0211971600000000, 0.0012391100000000, 0.0025646700000000 ] - [ 0.0030748700000000, 0.0095497900000000, -0.0009358600000000 ] - [ -0.0010260100000000, -0.0026409200000000, -0.0000669900000000 ] - [ -0.0010166200000000, -0.0039269700000000, -0.0000653800000000 ] - [ 0.0190490500000000, 0.0012653400000000, -0.0026754300000000 ] - [ -0.0055072700000000, 0.0089720900000000, 0.0005620700000000 ] - [ -0.0010491600000000, 0.0002569100000000, -0.0003766600000000 ] - [ -0.0008659500000000, 0.0002534700000000, -0.0004702100000000 ] - [ -0.0010219400000000, -0.0005175500000000, -0.0000695500000000 ] - [ -0.0010222700000000, -0.0005194700000000, -0.0000690800000000 ] - [ -0.0009947500000000, 0.0002545400000000, 0.0002410500000000 ] - [ -0.0011822900000000, 0.0002516100000000, 0.0003348300000000 ] - [ 0.0010572400000000, 0.0095184400000000, 0.0000098600000000 ] - [ 0.0010167700000000, 0.0034194300000000, 0.0000759900000000 ] - [ 0.0004052400000000, -0.0023035000000000, 0.0023767400000000 ] - [ 0.0014393100000000, -0.0017046100000000, 0.0014297100000000 ] - [ 0.0016324700000000, -0.0022993600000000, -0.0022180900000000 ] - [ 0.0005962900000000, -0.0017060800000000, -0.0012811000000000 ] - [ 0.0010227500000000, 0.0019024800000000, 0.0000723400000000 ] - [ 0.0010195900000000, 0.0010959300000000, 0.0000745800000000 ] - [ 0.0014998400000000, -0.0010041000000000, -0.0008238800000000 ] - [ 0.0011241900000000, -0.0005501500000000, -0.0002825400000000 ] - [ 0.0005457100000000, -0.0010101100000000, 0.0009641600000000 ] - [ 0.0009184900000000, -0.0005544500000000, 0.0004224600000000 ] - [ 0.0007018500000000, 0.0028138600000000, -0.0005290700000000 ] - [ 0.0006225500000000, 0.0032257800000000, -0.0005228300000000 ] - [ -0.0009359800000000, -0.0015330500000000, 0.0006205800000000 ] - [ 0.0004885600000000, -0.0015998700000000, 0.0005591800000000 ] - [ 0.0021824400000000, -0.0015348200000000, -0.0016635000000000 ] - [ 0.0007678600000000, -0.0016055000000000, -0.0016033200000000 ] - [ 0.0006289400000000, 0.0025479200000000, -0.0005245600000000 ] - [ 0.0006224700000000, 0.0014069600000000, -0.0005182900000000 ] - [ 0.0004754900000000, -0.0013666300000000, -0.0013330800000000 ] - [ 0.0008232400000000, -0.0007122000000000, -0.0007970900000000 ] - [ 0.0007850200000000, -0.0013767000000000, 0.0002870200000000 ] - [ 0.0004338000000000, -0.0007170100000000, -0.0002524200000000 ] - [ -0.0012479600000000, 0.0033930700000000, 0.0006744400000000 ] - [ -0.0013117500000000, 0.0041478200000000, 0.0006843400000000 ] - [ -0.0022469700000000, -0.0013188800000000, -0.0008442900000000 ] - [ -0.0002803200000000, -0.0012966900000000, -0.0007225400000000 ] - [ -0.0003214800000000, -0.0013174800000000, 0.0021417600000000 ] - [ -0.0022703400000000, -0.0012972900000000, 0.0020194300000000 ] - [ -0.0012775100000000, 0.0008411900000000, 0.0006546800000000 ] - [ -0.0012803000000000, 0.0009623000000000, 0.0006553400000000 ] - [ -0.0013384100000000, -0.0004221600000000, 0.0010396600000000 ] - [ -0.0012728500000000, -0.0004800100000000, 0.0010763500000000 ] - [ -0.0012207600000000, -0.0004235700000000, 0.0002745300000000 ] - [ -0.0012849100000000, -0.0004819800000000, 0.0002374400000000 ] - [ 0.0011635700000000, 0.0003219100000000, -0.0001876700000000 ] - [ 0.0012595100000000, 0.0002334100000000, -0.0002193700000000 ] - [ 0.0012779300000000, -0.0005715100000000, -0.0006507500000000 ] - [ 0.0012783900000000, -0.0004664000000000, -0.0006528300000000 ] - [ 0.0013941200000000, 0.0003161300000000, -0.0011217300000000 ] - [ 0.0012959300000000, 0.0002306100000000, -0.0010873700000000 ] - [ 0.0016411900000000, 0.0070174900000000, 0.0019868400000000 ] - [ 0.0014268500000000, 0.0009380800000000, -0.0016164500000000 ] - [ 0.0012778800000000, -0.0022894400000000, -0.0006597700000000 ] - [ 0.0012787400000000, -0.0015695700000000, -0.0006574800000000 ] - [ 0.0009180800000000, 0.0067706800000000, -0.0030276300000000 ] - [ 0.0011298800000000, 0.0009251300000000, 0.0003002400000000 ]- atom: 1 displacement: [ -0.0018365610605317, 0.0000000000000000, 0.0098299055677529 ] forces: - [ 0.0191523000000000, 0.0000000000000000, -0.0793525600000000 ] - [ -0.0041463900000000, 0.0000000000000000, -0.0091495700000000 ] - [ 0.0006302000000000, -0.0003467100000000, -0.0079369600000000 ] - [ -0.0018624400000000, -0.0014670400000000, -0.0027895200000000 ] - [ 0.0006302000000000, 0.0003467100000000, -0.0079369600000000 ] - [ -0.0018624400000000, 0.0014670400000000, -0.0027895200000000 ] - [ -0.0015029300000000, 0.0000000000000000, 0.0062789200000000 ] - [ -0.0010113300000000, 0.0000000000000000, 0.0046685300000000 ] - [ -0.0013164000000000, -0.0003477600000000, 0.0042080100000000 ] - [ -0.0009609100000000, -0.0000529700000000, 0.0033360000000000 ] - [ -0.0013164000000000, 0.0003477600000000, 0.0042080100000000 ] - [ -0.0009609100000000, 0.0000529700000000, 0.0033360000000000 ] - [ -0.0026353100000000, -0.0057247600000000, 0.0016964100000000 ] - [ 0.0073107300000000, -0.0097648900000000, 0.0059565700000000 ] - [ 0.0007149600000000, 0.0000000000000000, -0.0005024700000000 ] - [ 0.0013295800000000, 0.0000000000000000, -0.0006062200000000 ] - [ -0.0026353100000000, 0.0057247600000000, 0.0016964100000000 ] - [ 0.0073107300000000, 0.0097648900000000, 0.0059565700000000 ] - [ 0.0048851100000000, 0.0023497300000000, 0.0027398800000000 ] - [ -0.0032333700000000, 0.0037328800000000, 0.0050282900000000 ] - [ 0.0019006100000000, 0.0000000000000000, -0.0006879600000000 ] - [ 0.0002646100000000, 0.0000000000000000, -0.0001706500000000 ] - [ 0.0048851100000000, -0.0023497300000000, 0.0027398800000000 ] - [ -0.0032333700000000, -0.0037328800000000, 0.0050282900000000 ] - [ -0.0292539100000000, 0.0000000000000000, 0.0113433500000000 ] - [ -0.0002129900000000, 0.0000000000000000, -0.0000962300000000 ] - [ -0.0029049300000000, -0.0002080200000000, 0.0008605200000000 ] - [ -0.0027964900000000, 0.0002334300000000, 0.0006562200000000 ] - [ -0.0029049300000000, 0.0002080200000000, 0.0008605200000000 ] - [ -0.0027964900000000, -0.0002334300000000, 0.0006562200000000 ] - [ -0.0036264900000000, 0.0000000000000000, 0.0023269300000000 ] - [ -0.0046139600000000, 0.0000000000000000, 0.0006457200000000 ] - [ -0.0034705100000000, 0.0003876700000000, 0.0012847900000000 ] - [ -0.0035057800000000, -0.0001365600000000, 0.0006446200000000 ] - [ -0.0034705100000000, -0.0003876700000000, 0.0012847900000000 ] - [ -0.0035057800000000, 0.0001365600000000, 0.0006446200000000 ] - [ -0.0061436700000000, -0.0026368100000000, 0.0004701600000000 ] - [ 0.0071402300000000, 0.0006591200000000, -0.0011111200000000 ] - [ 0.0036142200000000, 0.0000000000000000, -0.0010230400000000 ] - [ 0.0030039400000000, 0.0000000000000000, -0.0009453600000000 ] - [ -0.0061436700000000, 0.0026368100000000, 0.0004701600000000 ] - [ 0.0071402300000000, -0.0006591200000000, -0.0011111200000000 ] - [ 0.0024279800000000, 0.0000091200000000, -0.0002559600000000 ] - [ 0.0017578500000000, -0.0000124500000000, -0.0003336500000000 ] - [ 0.0027448600000000, 0.0000000000000000, -0.0003168300000000 ] - [ 0.0024170000000000, 0.0000000000000000, -0.0003730000000000 ] - [ 0.0024279800000000, -0.0000091200000000, -0.0002559600000000 ] - [ 0.0017578500000000, 0.0000124500000000, -0.0003336500000000 ] - [ -0.0054409800000000, -0.0063240700000000, 0.0091045700000000 ] - [ -0.0044668600000000, -0.0008654300000000, 0.0023604000000000 ] - [ -0.0013242500000000, 0.0000000000000000, 0.0013757100000000 ] - [ -0.0004749500000000, 0.0000000000000000, 0.0011546300000000 ] - [ -0.0054409800000000, 0.0063240700000000, 0.0091045700000000 ] - [ -0.0044668600000000, 0.0008654300000000, 0.0023604000000000 ] - [ -0.0000949100000000, -0.0000861600000000, -0.0007037600000000 ] - [ 0.0001737300000000, 0.0000550900000000, -0.0003231500000000 ] - [ -0.0003624900000000, 0.0000000000000000, -0.0003091800000000 ] - [ -0.0002412100000000, 0.0000000000000000, -0.0000969600000000 ] - [ -0.0000949100000000, 0.0000861600000000, -0.0007037600000000 ] - [ 0.0001737300000000, -0.0000550900000000, -0.0003231500000000 ] - [ 0.0053810700000000, 0.0011970400000000, 0.0011501000000000 ] - [ -0.0004054700000000, -0.0036045500000000, 0.0093009100000000 ] - [ -0.0014100900000000, 0.0000000000000000, 0.0007770900000000 ] - [ -0.0008283400000000, 0.0000000000000000, 0.0008983400000000 ] - [ 0.0053810700000000, -0.0011970400000000, 0.0011501000000000 ] - [ -0.0004054700000000, 0.0036045500000000, 0.0093009100000000 ] - [ -0.0009250900000000, -0.0000802200000000, -0.0016721100000000 ] - [ -0.0005068000000000, -0.0000660800000000, -0.0020470900000000 ] - [ -0.0011005100000000, 0.0000000000000000, -0.0010140900000000 ] - [ -0.0008222300000000, 0.0000000000000000, -0.0010523800000000 ] - [ -0.0009250900000000, 0.0000802200000000, -0.0016721100000000 ] - [ -0.0005068000000000, 0.0000660800000000, -0.0020470900000000 ] - [ 0.0060570700000000, 0.0000000000000000, 0.0102488600000000 ] - [ -0.0003016800000000, 0.0000000000000000, 0.0014425400000000 ] - [ 0.0009903400000000, 0.0014692900000000, 0.0007816500000000 ] - [ 0.0012246300000000, 0.0008254300000000, 0.0007091100000000 ] - [ 0.0009903400000000, -0.0014692900000000, 0.0007816500000000 ] - [ 0.0012246300000000, -0.0008254300000000, 0.0007091100000000 ] - [ 0.0015477900000000, 0.0000000000000000, -0.0030264800000000 ] - [ 0.0018281700000000, 0.0000000000000000, -0.0013326200000000 ] - [ 0.0012924300000000, -0.0010968500000000, -0.0015165600000000 ] - [ 0.0011613200000000, -0.0005226900000000, -0.0007529700000000 ] - [ 0.0012924300000000, 0.0010968500000000, -0.0015165600000000 ] - [ 0.0011613200000000, 0.0005226900000000, -0.0007529700000000 ] - [ 0.0169671600000000, 0.0000000000000000, -0.0048558100000000 ] - [ -0.0023884600000000, 0.0000000000000000, -0.0014884300000000 ] - [ 0.0004828700000000, 0.0010459600000000, -0.0005924300000000 ] - [ 0.0001496000000000, 0.0009821600000000, -0.0001809600000000 ] - [ 0.0004828700000000, -0.0010459600000000, -0.0005924300000000 ] - [ 0.0001496000000000, -0.0009821600000000, -0.0001809600000000 ] - [ 0.0003453400000000, 0.0000000000000000, -0.0022393700000000 ] - [ 0.0022201900000000, 0.0000000000000000, -0.0017435600000000 ] - [ 0.0005602800000000, -0.0013418200000000, -0.0015356200000000 ] - [ 0.0013775100000000, -0.0007937500000000, -0.0009114200000000 ] - [ 0.0005602800000000, 0.0013418200000000, -0.0015356200000000 ] - [ 0.0013775100000000, 0.0007937500000000, -0.0009114200000000 ] - [ -0.0030999800000000, 0.0000000000000000, 0.0032937900000000 ] - [ -0.0032116300000000, 0.0000000000000000, 0.0035925600000000 ] - [ -0.0018477700000000, -0.0004279300000000, 0.0021514900000000 ] - [ -0.0005595100000000, -0.0008711000000000, 0.0018731400000000 ] - [ -0.0018477700000000, 0.0004279300000000, 0.0021514900000000 ] - [ -0.0005595100000000, 0.0008711000000000, 0.0018731400000000 ] - [ -0.0006726200000000, 0.0000000000000000, -0.0013559100000000 ] - [ -0.0016321300000000, 0.0000000000000000, -0.0013421900000000 ] - [ -0.0011858500000000, 0.0004005900000000, -0.0003751900000000 ] - [ -0.0013054100000000, 0.0004589700000000, -0.0003851700000000 ] - [ -0.0011858500000000, -0.0004005900000000, -0.0003751900000000 ] - [ -0.0013054100000000, -0.0004589700000000, -0.0003851700000000 ] - [ 0.0014493600000000, 0.0006622600000000, -0.0028488600000000 ] - [ 0.0012785000000000, 0.0001746500000000, -0.0019476100000000 ] - [ 0.0013170600000000, 0.0000000000000000, -0.0014042700000000 ] - [ 0.0013018100000000, 0.0000000000000000, -0.0012970400000000 ] - [ 0.0014493600000000, -0.0006622600000000, -0.0028488600000000 ] - [ 0.0012785000000000, -0.0001746500000000, -0.0019476100000000 ] - [ 0.0008307700000000, 0.0034542600000000, 0.0070964900000000 ] - [ 0.0015693600000000, -0.0008023600000000, 0.0005178300000000 ] - [ 0.0012016800000000, 0.0000000000000000, 0.0002319000000000 ] - [ 0.0012993800000000, 0.0000000000000000, 0.0000892700000000 ] - [ 0.0008307700000000, -0.0034542600000000, 0.0070964900000000 ] - [ 0.0015693600000000, 0.0008023600000000, 0.0005178300000000 ]- atom: 1 displacement: [ 0.0018365610605317, 0.0000000000000000, -0.0098299055677529 ] forces: - [ -0.0213065100000000, 0.0000000000000000, 0.0813471700000000 ] - [ 0.0020868300000000, 0.0000000000000000, 0.0106472300000000 ] - [ -0.0026752300000000, 0.0002739800000000, 0.0094127500000000 ] - [ -0.0001824500000000, 0.0014429300000000, 0.0042836900000000 ] - [ -0.0026752300000000, -0.0002739800000000, 0.0094127500000000 ] - [ -0.0001824500000000, -0.0014429300000000, 0.0042836900000000 ] - [ -0.0005448600000000, 0.0000000000000000, -0.0047854900000000 ] - [ -0.0010314100000000, 0.0000000000000000, -0.0031711100000000 ] - [ -0.0007290700000000, 0.0003533700000000, -0.0027107400000000 ] - [ -0.0010848500000000, 0.0000594400000000, -0.0018353300000000 ] - [ -0.0007290700000000, -0.0003533700000000, -0.0027107400000000 ] - [ -0.0010848500000000, -0.0000594400000000, -0.0018353300000000 ] - [ 0.0047189600000000, 0.0057756900000000, -0.0031776100000000 ] - [ -0.0053398600000000, 0.0098735100000000, -0.0074999100000000 ] - [ 0.0013340500000000, 0.0000000000000000, -0.0009861200000000 ] - [ 0.0007164500000000, 0.0000000000000000, -0.0008820900000000 ] - [ 0.0047189600000000, -0.0057756900000000, -0.0031776100000000 ] - [ -0.0053398600000000, -0.0098735100000000, -0.0074999100000000 ] - [ -0.0028125800000000, -0.0023463600000000, -0.0042562100000000 ] - [ 0.0052607900000000, -0.0037177400000000, -0.0065235500000000 ] - [ 0.0001504900000000, 0.0000000000000000, -0.0008223500000000 ] - [ 0.0017833800000000, 0.0000000000000000, -0.0013386900000000 ] - [ -0.0028125800000000, 0.0023463600000000, -0.0042562100000000 ] - [ 0.0052607900000000, 0.0037177400000000, -0.0065235500000000 ] - [ 0.0236208800000000, 0.0000000000000000, -0.0104259500000000 ] - [ -0.0056648300000000, 0.0000000000000000, 0.0013032800000000 ] - [ -0.0029532300000000, 0.0002085100000000, 0.0003387500000000 ] - [ -0.0030633800000000, -0.0002367800000000, 0.0005416500000000 ] - [ -0.0029532300000000, -0.0002085100000000, 0.0003387500000000 ] - [ -0.0030633800000000, 0.0002367800000000, 0.0005416500000000 ] - [ -0.0022316000000000, 0.0000000000000000, -0.0011133700000000 ] - [ -0.0012436100000000, 0.0000000000000000, 0.0005502700000000 ] - [ -0.0023842500000000, -0.0003877100000000, -0.0000892300000000 ] - [ -0.0023533400000000, 0.0001355100000000, 0.0005506000000000 ] - [ -0.0023842500000000, 0.0003877100000000, -0.0000892300000000 ] - [ -0.0023533400000000, -0.0001355100000000, 0.0005506000000000 ] - [ 0.0119015000000000, 0.0026785600000000, -0.0016264900000000 ] - [ -0.0011632500000000, -0.0006401400000000, -0.0001152700000000 ] - [ 0.0022441800000000, 0.0000000000000000, -0.0001731200000000 ] - [ 0.0028578800000000, 0.0000000000000000, -0.0002507900000000 ] - [ 0.0119015000000000, -0.0026785600000000, -0.0016264900000000 ] - [ -0.0011632500000000, 0.0006401400000000, -0.0001152700000000 ] - [ 0.0034374000000000, -0.0000086200000000, -0.0009394200000000 ] - [ 0.0040986300000000, 0.0000121900000000, -0.0008620300000000 ] - [ 0.0031200500000000, 0.0000000000000000, -0.0008787500000000 ] - [ 0.0034423000000000, 0.0000000000000000, -0.0008220700000000 ] - [ 0.0034374000000000, 0.0000086200000000, -0.0009394200000000 ] - [ 0.0040986300000000, -0.0000121900000000, -0.0008620300000000 ] - [ 0.0043355600000000, 0.0065136400000000, -0.0080473600000000 ] - [ 0.0031606100000000, 0.0008520900000000, -0.0012899900000000 ] - [ 0.0000968300000000, 0.0000000000000000, -0.0003309700000000 ] - [ -0.0007547800000000, 0.0000000000000000, -0.0001077500000000 ] - [ 0.0043355600000000, -0.0065136400000000, -0.0080473600000000 ] - [ 0.0031606100000000, -0.0008520900000000, -0.0012899900000000 ] - [ -0.0011406300000000, 0.0000820600000000, 0.0017530000000000 ] - [ -0.0014017900000000, -0.0000562300000000, 0.0013725700000000 ] - [ -0.0008722200000000, 0.0000000000000000, 0.0013582800000000 ] - [ -0.0009880600000000, 0.0000000000000000, 0.0011455700000000 ] - [ -0.0011406300000000, -0.0000820600000000, 0.0017530000000000 ] - [ -0.0014017900000000, 0.0000562300000000, 0.0013725700000000 ] - [ -0.0073765600000000, -0.0012224300000000, -0.0013134500000000 ] - [ -0.0017489400000000, 0.0036863100000000, -0.0094352100000000 ] - [ -0.0006565900000000, 0.0000000000000000, -0.0009187700000000 ] - [ -0.0012372000000000, 0.0000000000000000, -0.0010398500000000 ] - [ -0.0073765600000000, 0.0012224300000000, -0.0013134500000000 ] - [ -0.0017489400000000, -0.0036863100000000, -0.0094352100000000 ] - [ -0.0011440400000000, 0.0000777800000000, 0.0015383000000000 ] - [ -0.0015567400000000, 0.0000632100000000, 0.0019118000000000 ] - [ -0.0009669800000000, 0.0000000000000000, 0.0008800100000000 ] - [ -0.0012421200000000, 0.0000000000000000, 0.0009186600000000 ] - [ -0.0011440400000000, -0.0000777800000000, 0.0015383000000000 ] - [ -0.0015567400000000, -0.0000632100000000, 0.0019118000000000 ] - [ -0.0039194000000000, 0.0000000000000000, -0.0112573100000000 ] - [ 0.0023808000000000, 0.0000000000000000, -0.0013284500000000 ] - [ 0.0010751100000000, -0.0014729000000000, -0.0006564500000000 ] - [ 0.0008423300000000, -0.0008271100000000, -0.0005828900000000 ] - [ 0.0010751100000000, 0.0014729000000000, -0.0006564500000000 ] - [ 0.0008423300000000, 0.0008271100000000, -0.0005828900000000 ] - [ 0.0005266400000000, 0.0000000000000000, 0.0031553000000000 ] - [ 0.0002400800000000, 0.0000000000000000, 0.0014794300000000 ] - [ 0.0007731700000000, 0.0010945400000000, 0.0016577500000000 ] - [ 0.0009067600000000, 0.0005215600000000, 0.0008942400000000 ] - [ 0.0007731700000000, -0.0010945400000000, 0.0016577500000000 ] - [ 0.0009067600000000, -0.0005215600000000, 0.0008942400000000 ] - [ -0.0158720700000000, 0.0000000000000000, 0.0038828800000000 ] - [ 0.0036571700000000, 0.0000000000000000, 0.0004362200000000 ] - [ 0.0007524900000000, -0.0010497400000000, -0.0004628300000000 ] - [ 0.0010898500000000, -0.0009883200000000, -0.0008756300000000 ] - [ 0.0007524900000000, 0.0010497400000000, -0.0004628300000000 ] - [ 0.0010898500000000, 0.0009883200000000, -0.0008756300000000 ] - [ 0.0008772200000000, 0.0000000000000000, 0.0011881700000000 ] - [ -0.0009876600000000, 0.0000000000000000, 0.0007025000000000 ] - [ 0.0006707400000000, 0.0013419400000000, 0.0004918800000000 ] - [ -0.0001423700000000, 0.0007905200000000, -0.0001330400000000 ] - [ 0.0006707400000000, -0.0013419400000000, 0.0004918800000000 ] - [ -0.0001423700000000, -0.0007905200000000, -0.0001330400000000 ] - [ 0.0005772500000000, 0.0000000000000000, -0.0019321500000000 ] - [ 0.0004154800000000, 0.0000000000000000, -0.0021231500000000 ] - [ -0.0007130600000000, 0.0004256100000000, -0.0008324600000000 ] - [ -0.0019927500000000, 0.0008666300000000, -0.0005554300000000 ] - [ -0.0007130600000000, -0.0004256100000000, -0.0008324600000000 ] - [ -0.0019927500000000, -0.0008666300000000, -0.0005554300000000 ] - [ -0.0018912500000000, 0.0000000000000000, 0.0026732100000000 ] - [ -0.0009181100000000, 0.0000000000000000, 0.0026587300000000 ] - [ -0.0013705600000000, -0.0004034000000000, 0.0016833400000000 ] - [ -0.0012494100000000, -0.0004621700000000, 0.0016940900000000 ] - [ -0.0013705600000000, 0.0004034000000000, 0.0016833400000000 ] - [ -0.0012494100000000, 0.0004621700000000, 0.0016940900000000 ] - [ 0.0011086800000000, -0.0006699900000000, 0.0015496600000000 ] - [ 0.0012799900000000, -0.0001760100000000, 0.0006402000000000 ] - [ 0.0012407700000000, 0.0000000000000000, 0.0000933700000000 ] - [ 0.0012566000000000, 0.0000000000000000, -0.0000141700000000 ] - [ 0.0011086800000000, 0.0006699900000000, 0.0015496600000000 ] - [ 0.0012799900000000, 0.0001760100000000, 0.0006402000000000 ] - [ 0.0017182400000000, -0.0031518000000000, -0.0080724100000000 ] - [ 0.0009921500000000, 0.0008057200000000, -0.0018173800000000 ] - [ 0.0013557400000000, 0.0000000000000000, -0.0015337300000000 ] - [ 0.0012589600000000, 0.0000000000000000, -0.0013920000000000 ] - [ 0.0017182400000000, 0.0031518000000000, -0.0080724100000000 ] - [ 0.0009921500000000, -0.0008057200000000, -0.0018173800000000 ]- atom: 25 displacement: [ 0.0099999789893895, 0.0000000000000000, -0.0000204990674877 ] forces: - [ -0.0049772500000000, 0.0000000000000000, -0.0268176500000000 ] - [ 0.0061837300000000, 0.0000000000000000, 0.0048502500000000 ] - [ -0.0030735000000000, -0.0016953300000000, 0.0003653300000000 ] - [ 0.0012294600000000, 0.0000980000000000, 0.0012758700000000 ] - [ -0.0030735000000000, 0.0016953300000000, 0.0003653300000000 ] - [ 0.0012294600000000, -0.0000980000000000, 0.0012758700000000 ] - [ -0.0046290800000000, 0.0000000000000000, -0.0006747800000000 ] - [ 0.0031318000000000, 0.0000000000000000, -0.0002109500000000 ] - [ -0.0017484800000000, 0.0004236900000000, 0.0000299500000000 ] - [ 0.0000104400000000, 0.0002006300000000, 0.0003285400000000 ] - [ -0.0017484800000000, -0.0004236900000000, 0.0000299500000000 ] - [ 0.0000104400000000, -0.0002006300000000, 0.0003285400000000 ] - [ 0.0251000000000000, 0.0285050900000000, -0.0054426900000000 ] - [ 0.0211016400000000, -0.0242493500000000, 0.0072247000000000 ] - [ 0.0013463400000000, 0.0000000000000000, 0.0000330900000000 ] - [ 0.0008178800000000, 0.0000000000000000, -0.0006869200000000 ] - [ 0.0251000000000000, -0.0285050900000000, -0.0054426900000000 ] - [ 0.0211016400000000, 0.0242493500000000, 0.0072247000000000 ] - [ 0.0007922400000000, -0.0000252400000000, -0.0012806200000000 ] - [ 0.0013333500000000, -0.0003903500000000, -0.0018561800000000 ] - [ 0.0010305600000000, 0.0000000000000000, -0.0009127000000000 ] - [ 0.0010287800000000, 0.0000000000000000, -0.0012454900000000 ] - [ 0.0007922400000000, 0.0000252400000000, -0.0012806200000000 ] - [ 0.0013333500000000, 0.0003903500000000, -0.0018561800000000 ] - [ -1.3596738200000000, 0.0000000000000000, 0.1549850500000000 ] - [ 0.0115415800000000, 0.0000000000000000, -0.0009001500000000 ] - [ -0.0107765400000000, 0.0000398800000000, 0.0016255900000000 ] - [ 0.0047110300000000, -0.0000069700000000, -0.0002895000000000 ] - [ -0.0107765400000000, -0.0000398800000000, 0.0016255900000000 ] - [ 0.0047110300000000, 0.0000069700000000, -0.0002895000000000 ] - [ -0.0033202300000000, 0.0000000000000000, 0.0004580000000000 ] - [ -0.0021085100000000, 0.0000000000000000, 0.0005671000000000 ] - [ -0.0030889200000000, -0.0000103300000000, 0.0005338200000000 ] - [ -0.0024862300000000, 0.0000004200000000, 0.0005590100000000 ] - [ -0.0030889200000000, 0.0000103300000000, 0.0005338200000000 ] - [ -0.0024862300000000, -0.0000004200000000, 0.0005590100000000 ] - [ -0.0106309100000000, 0.0038743100000000, 0.0048732300000000 ] - [ 0.0117364800000000, 0.0010266900000000, -0.0007322400000000 ] - [ 0.0023122500000000, 0.0000000000000000, -0.0005049800000000 ] - [ 0.0034838100000000, 0.0000000000000000, -0.0006232600000000 ] - [ -0.0106309100000000, -0.0038743100000000, 0.0048732300000000 ] - [ 0.0117364800000000, -0.0010266900000000, -0.0007322400000000 ] - [ 0.0030678500000000, 0.0002533300000000, -0.0010656600000000 ] - [ 0.0027217900000000, -0.0001908600000000, -0.0002475600000000 ] - [ 0.0032064900000000, 0.0000000000000000, -0.0007806400000000 ] - [ 0.0028290800000000, 0.0000000000000000, -0.0005026000000000 ] - [ 0.0030678500000000, -0.0002533300000000, -0.0010656600000000 ] - [ 0.0027217900000000, 0.0001908600000000, -0.0002475600000000 ] - [ 0.0106981600000000, 0.0021340900000000, -0.0004846500000000 ] - [ -0.0070531900000000, -0.0004080700000000, 0.0009773600000000 ] - [ 0.0000135200000000, 0.0000000000000000, 0.0003593400000000 ] - [ -0.0012096300000000, 0.0000000000000000, 0.0005110800000000 ] - [ 0.0106981600000000, -0.0021340900000000, -0.0004846500000000 ] - [ -0.0070531900000000, 0.0004080700000000, 0.0009773600000000 ] - [ -0.0004718100000000, -0.0003297300000000, 0.0009201100000000 ] - [ -0.0008872000000000, 0.0001948400000000, 0.0003471600000000 ] - [ -0.0007316300000000, 0.0000000000000000, 0.0008399200000000 ] - [ -0.0007273800000000, 0.0000000000000000, 0.0004373500000000 ] - [ -0.0004718100000000, 0.0003297300000000, 0.0009201100000000 ] - [ -0.0008872000000000, -0.0001948400000000, 0.0003471600000000 ] - [ 0.0039529500000000, -0.0056123300000000, -0.0081150600000000 ] - [ -0.0079593900000000, 0.0041198200000000, 0.0033248700000000 ] - [ -0.0006981800000000, 0.0000000000000000, -0.0003969000000000 ] - [ -0.0014591600000000, 0.0000000000000000, -0.0000839000000000 ] - [ 0.0039529500000000, 0.0056123300000000, -0.0081150600000000 ] - [ -0.0079593900000000, -0.0041198200000000, 0.0033248700000000 ] - [ -0.0012633500000000, -0.0003350300000000, 0.0005254100000000 ] - [ -0.0007369200000000, 0.0001282600000000, 0.0001678100000000 ] - [ -0.0012069600000000, 0.0000000000000000, 0.0002006300000000 ] - [ -0.0008661700000000, 0.0000000000000000, 0.0000551700000000 ] - [ -0.0012633500000000, 0.0003350300000000, 0.0005254100000000 ] - [ -0.0007369200000000, -0.0001282600000000, 0.0001678100000000 ] - [ 0.5624104700000000, 0.0000000000000000, -0.0624781400000000 ] - [ -0.0118293700000000, 0.0000000000000000, -0.0013922100000000 ] - [ 0.0062264700000000, 0.0027148200000000, 0.0001361700000000 ] - [ -0.0053338800000000, -0.0032205400000000, -0.0014705400000000 ] - [ 0.0062264700000000, -0.0027148200000000, 0.0001361700000000 ] - [ -0.0053338800000000, 0.0032205400000000, -0.0014705400000000 ] - [ 0.0013577000000000, 0.0000000000000000, 0.0005681200000000 ] - [ 0.0005013600000000, 0.0000000000000000, 0.0004066900000000 ] - [ 0.0012444800000000, 0.0000982700000000, 0.0004491800000000 ] - [ 0.0007144800000000, 0.0000272600000000, 0.0002342800000000 ] - [ 0.0012444800000000, -0.0000982700000000, 0.0004491800000000 ] - [ 0.0007144800000000, -0.0000272600000000, 0.0002342800000000 ] - [ 0.7242791500000000, 0.0000000000000000, -0.0774754000000000 ] - [ -0.0110137300000000, 0.0000000000000000, 0.0011164100000000 ] - [ 0.0059222100000000, -0.0032649500000000, -0.0015158700000000 ] - [ -0.0055660200000000, 0.0037503700000000, 0.0009315200000000 ] - [ 0.0059222100000000, 0.0032649500000000, -0.0015158700000000 ] - [ -0.0055660200000000, -0.0037503700000000, 0.0009315200000000 ] - [ 0.0009246400000000, 0.0000000000000000, -0.0002583400000000 ] - [ 0.0000499000000000, 0.0000000000000000, -0.0002879900000000 ] - [ 0.0007798400000000, 0.0000987100000000, -0.0002887700000000 ] - [ 0.0002881900000000, 0.0000817200000000, -0.0004188200000000 ] - [ 0.0007798400000000, -0.0000987100000000, -0.0002887700000000 ] - [ 0.0002881900000000, -0.0000817200000000, -0.0004188200000000 ] - [ -0.0003676000000000, 0.0000000000000000, 0.0004270300000000 ] - [ -0.0027453200000000, 0.0000000000000000, 0.0018338600000000 ] - [ -0.0010929000000000, -0.0001207500000000, 0.0003960900000000 ] - [ -0.0014517900000000, 0.0002357300000000, 0.0008886700000000 ] - [ -0.0010929000000000, 0.0001207500000000, 0.0003960900000000 ] - [ -0.0014517900000000, -0.0002357300000000, 0.0008886700000000 ] - [ -0.0047263600000000, 0.0000000000000000, 0.0067648000000000 ] - [ -0.0029429200000000, 0.0000000000000000, -0.0040667000000000 ] - [ -0.0012381600000000, -0.0011281500000000, 0.0017606300000000 ] - [ -0.0008871700000000, 0.0008874100000000, -0.0004804900000000 ] - [ -0.0012381600000000, 0.0011281500000000, 0.0017606300000000 ] - [ -0.0008871700000000, -0.0008874100000000, -0.0004804900000000 ] - [ 0.0056213700000000, -0.0010631400000000, 0.0004510700000000 ] - [ -0.0022962300000000, -0.0000365100000000, -0.0003219100000000 ] - [ 0.0016837500000000, 0.0000000000000000, -0.0006451900000000 ] - [ 0.0009039400000000, 0.0000000000000000, -0.0007652400000000 ] - [ 0.0056213700000000, 0.0010631400000000, 0.0004510700000000 ] - [ -0.0022962300000000, 0.0000365100000000, -0.0003219100000000 ] - [ 0.0016660200000000, 0.0015526800000000, 0.0005808700000000 ] - [ 0.0009365900000000, 0.0000702900000000, -0.0006333900000000 ] - [ 0.0013912000000000, 0.0000000000000000, -0.0005514700000000 ] - [ 0.0011804700000000, 0.0000000000000000, -0.0006788700000000 ] - [ 0.0016660200000000, -0.0015526800000000, 0.0005808700000000 ] - [ 0.0009365900000000, -0.0000702900000000, -0.0006333900000000 ]- atom: 25 displacement: [ -0.0099999789893895, 0.0000000000000000, 0.0000204990674877 ] forces: - [ 0.0029520600000000, 0.0000000000000000, 0.0284987500000000 ] - [ -0.0082396000000000, 0.0000000000000000, -0.0033858100000000 ] - [ 0.0010363400000000, 0.0017025800000000, 0.0010921700000000 ] - [ -0.0032773200000000, -0.0000908000000000, 0.0001687200000000 ] - [ 0.0010363400000000, -0.0017025800000000, 0.0010921700000000 ] - [ -0.0032773200000000, 0.0000908000000000, 0.0001687200000000 ] - [ 0.0026041200000000, 0.0000000000000000, 0.0021072800000000 ] - [ -0.0051887300000000, 0.0000000000000000, 0.0016657200000000 ] - [ -0.0002862700000000, -0.0004197700000000, 0.0014160200000000 ] - [ -0.0020548700000000, -0.0001988900000000, 0.0011243300000000 ] - [ -0.0002862700000000, 0.0004197700000000, 0.0014160200000000 ] - [ -0.0020548700000000, 0.0001988900000000, 0.0011243300000000 ] - [ -0.0230262900000000, -0.0284289100000000, 0.0039285200000000 ] - [ -0.0191999100000000, 0.0244968000000000, -0.0087508200000000 ] - [ 0.0006978600000000, 0.0000000000000000, -0.0014845500000000 ] - [ 0.0012146400000000, 0.0000000000000000, -0.0007611800000000 ] - [ -0.0230262900000000, 0.0284289100000000, 0.0039285200000000 ] - [ -0.0191999100000000, -0.0244968000000000, -0.0087508200000000 ] - [ 0.0012495100000000, 0.0000296400000000, -0.0001667000000000 ] - [ 0.0007080300000000, 0.0003880000000000, 0.0004089400000000 ] - [ 0.0010111900000000, 0.0000000000000000, -0.0005345100000000 ] - [ 0.0010069100000000, 0.0000000000000000, -0.0002042900000000 ] - [ 0.0012495100000000, -0.0000296400000000, -0.0001667000000000 ] - [ 0.0007080300000000, -0.0003880000000000, 0.0004089400000000 ] - [ 1.3451131999999999, 0.0000000000000000, -0.1538369700000000 ] - [ -0.0174545400000000, 0.0000000000000000, 0.0021184800000000 ] - [ 0.0049403400000000, -0.0000444600000000, -0.0004262100000000 ] - [ -0.0105911500000000, 0.0000096200000000, 0.0014949900000000 ] - [ 0.0049403400000000, 0.0000444600000000, -0.0004262100000000 ] - [ -0.0105911500000000, -0.0000096200000000, 0.0014949900000000 ] - [ -0.0025288000000000, 0.0000000000000000, 0.0007432900000000 ] - [ -0.0037533400000000, 0.0000000000000000, 0.0006358000000000 ] - [ -0.0027656900000000, 0.0000098400000000, 0.0006682800000000 ] - [ -0.0033701300000000, 0.0000000600000000, 0.0006434700000000 ] - [ -0.0027656900000000, -0.0000098400000000, 0.0006682800000000 ] - [ -0.0033701300000000, -0.0000000600000000, 0.0006434700000000 ] - [ 0.0165495700000000, -0.0038790900000000, -0.0060957700000000 ] - [ -0.0059024800000000, -0.0010246400000000, -0.0004668100000000 ] - [ 0.0035473200000000, 0.0000000000000000, -0.0006972200000000 ] - [ 0.0023674300000000, 0.0000000000000000, -0.0005785800000000 ] - [ 0.0165495700000000, 0.0038790900000000, -0.0060957700000000 ] - [ -0.0059024800000000, 0.0010246400000000, -0.0004668100000000 ] - [ 0.0027949000000000, -0.0002555100000000, -0.0001341300000000 ] - [ 0.0031299400000000, 0.0001909000000000, -0.0009550900000000 ] - [ 0.0026475600000000, 0.0000000000000000, -0.0004207100000000 ] - [ 0.0030276000000000, 0.0000000000000000, -0.0006999800000000 ] - [ 0.0027949000000000, 0.0002555100000000, -0.0001341300000000 ] - [ 0.0031299400000000, -0.0001909000000000, -0.0009550900000000 ] - [ -0.0120206500000000, -0.0021548500000000, 0.0015009600000000 ] - [ 0.0058103900000000, 0.0004028700000000, 0.0000607200000000 ] - [ -0.0012677700000000, 0.0000000000000000, 0.0006844100000000 ] - [ -0.0000382800000000, 0.0000000000000000, 0.0005329800000000 ] - [ -0.0120206500000000, 0.0021548500000000, 0.0015009600000000 ] - [ 0.0058103900000000, -0.0004028700000000, 0.0000607200000000 ] - [ -0.0007816500000000, 0.0003288700000000, 0.0001250500000000 ] - [ -0.0003605800000000, -0.0001946000000000, 0.0006968100000000 ] - [ -0.0005184800000000, 0.0000000000000000, 0.0002027600000000 ] - [ -0.0005229000000000, 0.0000000000000000, 0.0006065800000000 ] - [ -0.0007816500000000, -0.0003288700000000, 0.0001250500000000 ] - [ -0.0003605800000000, 0.0001946000000000, 0.0006968100000000 ] - [ -0.0060080300000000, 0.0056255200000000, 0.0080016500000000 ] - [ 0.0059288300000000, -0.0041408300000000, -0.0034826100000000 ] - [ -0.0013543700000000, 0.0000000000000000, 0.0002571400000000 ] - [ -0.0005886300000000, 0.0000000000000000, -0.0000555700000000 ] - [ -0.0060080300000000, -0.0056255200000000, 0.0080016500000000 ] - [ 0.0059288300000000, 0.0041408300000000, -0.0034826100000000 ] - [ -0.0007882600000000, 0.0003384400000000, -0.0006679300000000 ] - [ -0.0013131100000000, -0.0001307100000000, -0.0003052000000000 ] - [ -0.0008429300000000, 0.0000000000000000, -0.0003414300000000 ] - [ -0.0011851200000000, 0.0000000000000000, -0.0001954500000000 ] - [ -0.0007882600000000, -0.0003384400000000, -0.0006679300000000 ] - [ -0.0013131100000000, 0.0001307100000000, -0.0003052000000000 ] - [ -0.6054121200000000, 0.0000000000000000, 0.0698659700000000 ] - [ 0.0138807800000000, 0.0000000000000000, 0.0015257200000000 ] - [ -0.0041922000000000, -0.0027234700000000, 0.0000040400000000 ] - [ 0.0073963900000000, 0.0032288000000000, 0.0016153900000000 ] - [ -0.0041922000000000, 0.0027234700000000, 0.0000040400000000 ] - [ 0.0073963900000000, -0.0032288000000000, 0.0016153900000000 ] - [ 0.0006951100000000, 0.0000000000000000, -0.0004271800000000 ] - [ 0.0015495600000000, 0.0000000000000000, -0.0002674500000000 ] - [ 0.0008057600000000, -0.0000986900000000, -0.0003096500000000 ] - [ 0.0013382500000000, -0.0000270500000000, -0.0000939900000000 ] - [ 0.0008057600000000, 0.0000986900000000, -0.0003096500000000 ] - [ 0.0013382500000000, 0.0000270500000000, -0.0000939900000000 ] - [ -0.6691549600000000, 0.0000000000000000, 0.0692278800000000 ] - [ 0.0123586800000000, 0.0000000000000000, -0.0021524900000000 ] - [ -0.0046850900000000, 0.0032712900000000, 0.0004749700000000 ] - [ 0.0068456600000000, -0.0037640700000000, -0.0019811800000000 ] - [ -0.0046850900000000, -0.0032712900000000, 0.0004749700000000 ] - [ 0.0068456600000000, 0.0037640700000000, -0.0019811800000000 ] - [ 0.0003282500000000, 0.0000000000000000, -0.0007852200000000 ] - [ 0.0012009200000000, 0.0000000000000000, -0.0007553500000000 ] - [ 0.0004698400000000, -0.0000984900000000, -0.0007543700000000 ] - [ 0.0009637500000000, -0.0000820200000000, -0.0006244700000000 ] - [ 0.0004698400000000, 0.0000984900000000, -0.0007543700000000 ] - [ 0.0009637500000000, 0.0000820200000000, -0.0006244700000000 ] - [ -0.0021918800000000, 0.0000000000000000, 0.0008760700000000 ] - [ 0.0001849400000000, 0.0000000000000000, -0.0005322500000000 ] - [ -0.0014670300000000, 0.0001212200000000, 0.0009084700000000 ] - [ -0.0011083500000000, -0.0002359800000000, 0.0004138600000000 ] - [ -0.0014670300000000, -0.0001212200000000, 0.0009084700000000 ] - [ -0.0011083500000000, 0.0002359800000000, 0.0004138600000000 ] - [ 0.0021847500000000, 0.0000000000000000, -0.0054888500000000 ] - [ 0.0003911900000000, 0.0000000000000000, 0.0053933600000000 ] - [ -0.0013234600000000, 0.0011295900000000, -0.0004573000000000 ] - [ -0.0016702500000000, -0.0008927700000000, 0.0017898400000000 ] - [ -0.0013234600000000, -0.0011295900000000, -0.0004573000000000 ] - [ -0.0016702500000000, 0.0008927700000000, 0.0017898400000000 ] - [ -0.0030601500000000, 0.0010214600000000, -0.0017031200000000 ] - [ 0.0048662400000000, 0.0000327200000000, -0.0009827200000000 ] - [ 0.0008763300000000, 0.0000000000000000, -0.0006571400000000 ] - [ 0.0016566600000000, 0.0000000000000000, -0.0005397000000000 ] - [ -0.0030601500000000, -0.0010214600000000, -0.0017031200000000 ] - [ 0.0048662400000000, -0.0000327200000000, -0.0009827200000000 ] - [ 0.0008943100000000, -0.0015511800000000, -0.0018866400000000 ] - [ 0.0016233000000000, -0.0000713800000000, -0.0006729300000000 ] - [ 0.0011693300000000, 0.0000000000000000, -0.0007540100000000 ] - [ 0.0013791700000000, 0.0000000000000000, -0.0006254300000000 ] - [ 0.0008943100000000, 0.0015511800000000, -0.0018866400000000 ] - [ 0.0016233000000000, 0.0000713800000000, -0.0006729300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010027800000000, -0.0008860800000000, 0.0006610700000000 ] - [ -0.0010133300000000, -0.0002697800000000, 0.0007003800000000 ] - [ -0.0015656400000000, 0.0003244300000000, 0.0008217900000000 ] - [ -0.0006301200000000, 0.0001587400000000, 0.0005403900000000 ] - [ -0.0004737300000000, 0.0003187100000000, 0.0006007100000000 ] - [ -0.0013904500000000, 0.0001611500000000, 0.0008791900000000 ] - [ -0.0010143900000000, -0.0008851900000000, 0.0007082800000000 ] - [ -0.0010136500000000, 0.0000730300000000, 0.0007160100000000 ] - [ -0.0010395300000000, 0.0004768800000000, 0.0003059900000000 ] - [ -0.0010186300000000, -0.0000408600000000, 0.0008516300000000 ] - [ -0.0009848500000000, 0.0004662500000000, 0.0011090000000000 ] - [ -0.0010079200000000, -0.0000406300000000, 0.0005795200000000 ] - [ 0.0049402400000000, 0.0014415000000000, -0.0026956300000000 ] - [ -0.0027750500000000, 0.0007847000000000, -0.0007557700000000 ] - [ 0.0010175000000000, -0.0001850500000000, -0.0007112400000000 ] - [ 0.0010072600000000, -0.0002388200000000, -0.0007117900000000 ] - [ -0.0028671200000000, 0.0014942000000000, 0.0012555500000000 ] - [ 0.0047626000000000, 0.0008455600000000, -0.0006665900000000 ] - [ 0.0010422100000000, -0.0000503800000000, -0.0006960000000000 ] - [ 0.0009872900000000, -0.0000172300000000, -0.0007315000000000 ] - [ 0.0010166100000000, 0.0000948600000000, -0.0007092000000000 ] - [ 0.0010140000000000, 0.0000320500000000, -0.0007115100000000 ] - [ 0.0009874900000000, -0.0000478600000000, -0.0007226700000000 ] - [ 0.0010365000000000, -0.0000173200000000, -0.0006934000000000 ] - [ -0.0023865100000000, -0.1240682000000000, 0.0006311300000000 ] - [ -0.0029126200000000, 0.0000511300000000, 0.0006024500000000 ] - [ -0.0029728500000000, 0.0004296100000000, 0.0006468400000000 ] - [ -0.0028980500000000, 0.0001364800000000, 0.0007418200000000 ] - [ -0.0028830200000000, 0.0004250000000000, 0.0005668800000000 ] - [ -0.0029303200000000, 0.0001375000000000, 0.0004662100000000 ] - [ -0.0029164200000000, -0.0000134600000000, 0.0006044000000000 ] - [ -0.0029322100000000, -0.0000003600000000, 0.0006060400000000 ] - [ -0.0029145700000000, 0.0000110200000000, 0.0006153100000000 ] - [ -0.0029167300000000, 0.0000008300000000, 0.0006046000000000 ] - [ -0.0029473900000000, 0.0000104500000000, 0.0005977300000000 ] - [ -0.0029153700000000, 0.0000007200000000, 0.0006040200000000 ] - [ 0.0068630300000000, 0.0016265500000000, 0.0014193000000000 ] - [ 0.0039555100000000, 0.0002668700000000, -0.0006009100000000 ] - [ 0.0029176400000000, 0.0000466500000000, -0.0006047000000000 ] - [ 0.0029188200000000, -0.0000838200000000, -0.0006047500000000 ] - [ -0.0009049900000000, 0.0016117600000000, -0.0026169200000000 ] - [ 0.0019049400000000, 0.0002682200000000, -0.0006127400000000 ] - [ 0.0031839900000000, 0.0000154400000000, -0.0006006600000000 ] - [ 0.0027331800000000, 0.0000121800000000, -0.0005866900000000 ] - [ 0.0029220100000000, -0.0000203900000000, -0.0006051900000000 ] - [ 0.0029236800000000, -0.0000195300000000, -0.0006050500000000 ] - [ 0.0026678300000000, 0.0000159900000000, -0.0006088000000000 ] - [ 0.0031143200000000, 0.0000125000000000, -0.0006224900000000 ] - [ -0.0008009500000000, 0.0003356500000000, 0.0006684900000000 ] - [ -0.0013418000000000, -0.0001068400000000, 0.0005940300000000 ] - [ -0.0006314000000000, -0.0001380600000000, 0.0005134600000000 ] - [ -0.0006356400000000, 0.0000345700000000, 0.0005141000000000 ] - [ -0.0004899600000000, 0.0003234400000000, 0.0003403400000000 ] - [ 0.0000634500000000, -0.0001085400000000, 0.0004376500000000 ] - [ -0.0008234800000000, 0.0000314100000000, 0.0006677600000000 ] - [ -0.0005052000000000, -0.0000203300000000, 0.0004644700000000 ] - [ -0.0006280800000000, -0.0000388900000000, 0.0005131500000000 ] - [ -0.0006298200000000, 0.0000303400000000, 0.0005134500000000 ] - [ -0.0004534900000000, 0.0000296000000000, 0.0003635200000000 ] - [ -0.0007533500000000, -0.0000222500000000, 0.0005617100000000 ] - [ -0.0038368300000000, -0.0003749200000000, 0.0003589900000000 ] - [ -0.0017185700000000, 0.0006695400000000, 0.0007160800000000 ] - [ -0.0010272300000000, -0.0000215000000000, -0.0000737500000000 ] - [ -0.0010231900000000, -0.0000274500000000, -0.0000736400000000 ] - [ 0.0017204400000000, -0.0003726600000000, -0.0004912100000000 ] - [ -0.0003293700000000, 0.0006549500000000, -0.0008542300000000 ] - [ -0.0012113300000000, -0.0000137500000000, -0.0000863600000000 ] - [ -0.0008857700000000, 0.0000338700000000, 0.0000229200000000 ] - [ -0.0010293000000000, 0.0000185400000000, -0.0000737600000000 ] - [ -0.0010229500000000, -0.0000489700000000, -0.0000738800000000 ] - [ -0.0008371000000000, -0.0000157900000000, -0.0000638400000000 ] - [ -0.0011539000000000, 0.0000331900000000, -0.0001691800000000 ] - [ 0.0028539700000000, 0.0555463000000000, -0.0001688500000000 ] - [ 0.0010309300000000, -0.0004093800000000, 0.0000790500000000 ] - [ 0.0012463800000000, -0.0001934700000000, 0.0001841700000000 ] - [ 0.0011118200000000, 0.0004351800000000, 0.0004870800000000 ] - [ 0.0008056600000000, -0.0001939900000000, -0.0000319400000000 ] - [ 0.0009274300000000, 0.0004338800000000, -0.0003358100000000 ] - [ 0.0010245200000000, 0.0000235400000000, 0.0000743100000000 ] - [ 0.0010222900000000, 0.0000270500000000, 0.0000741500000000 ] - [ 0.0010205200000000, -0.0000077200000000, 0.0001175200000000 ] - [ 0.0010226600000000, -0.0000131700000000, 0.0000629100000000 ] - [ 0.0010223200000000, -0.0000097600000000, 0.0000336500000000 ] - [ 0.0010232200000000, -0.0000132900000000, 0.0000859900000000 ] - [ -0.0017467100000000, 0.0544935900000000, -0.0002253700000000 ] - [ 0.0006164700000000, -0.0004551800000000, -0.0005186600000000 ] - [ 0.0003962600000000, -0.0001677900000000, -0.0004112800000000 ] - [ 0.0005399200000000, 0.0004216900000000, -0.0003678300000000 ] - [ 0.0008644000000000, -0.0001673600000000, -0.0006134700000000 ] - [ 0.0007234600000000, 0.0004144300000000, -0.0006584300000000 ] - [ 0.0006351800000000, 0.0000367500000000, -0.0005132200000000 ] - [ 0.0006298400000000, 0.0000305400000000, -0.0005140700000000 ] - [ 0.0006164300000000, -0.0000238100000000, -0.0005213700000000 ] - [ 0.0006322600000000, -0.0000146100000000, -0.0005097200000000 ] - [ 0.0006458900000000, -0.0000237800000000, -0.0005068000000000 ] - [ 0.0006382400000000, -0.0000150600000000, -0.0005180000000000 ] - [ -0.0012816800000000, 0.0000910000000000, 0.0006413500000000 ] - [ -0.0012879400000000, -0.0000330800000000, 0.0006427300000000 ] - [ -0.0013229400000000, -0.0000076000000000, 0.0006300500000000 ] - [ -0.0012699400000000, 0.0000154400000000, 0.0006582200000000 ] - [ -0.0012442300000000, -0.0000045100000000, 0.0006494600000000 ] - [ -0.0012983900000000, 0.0000140300000000, 0.0006232600000000 ] - [ -0.0012815600000000, -0.0001156800000000, 0.0006361100000000 ] - [ -0.0012832700000000, -0.0001234900000000, 0.0006361200000000 ] - [ -0.0014541400000000, 0.0001479200000000, 0.0003951700000000 ] - [ -0.0011122800000000, 0.0001800300000000, 0.0003936500000000 ] - [ -0.0011147000000000, 0.0001474600000000, 0.0008857800000000 ] - [ -0.0014530800000000, 0.0001791200000000, 0.0008850200000000 ] - [ 0.0009848300000000, 0.0019053100000000, -0.0029700300000000 ] - [ 0.0013052700000000, -0.0000584800000000, -0.0008608800000000 ] - [ 0.0012826400000000, -0.0000787100000000, -0.0006424300000000 ] - [ 0.0012827700000000, 0.0000435900000000, -0.0006428600000000 ] - [ 0.0015788800000000, 0.0018970800000000, 0.0016820900000000 ] - [ 0.0012601600000000, -0.0000608700000000, -0.0004269500000000 ] - [ 0.0013714900000000, 0.0000026600000000, -0.0007312000000000 ] - [ 0.0012428100000000, 0.0000058500000000, -0.0006558500000000 ] - [ 0.0012842500000000, -0.0000450700000000, -0.0006423500000000 ] - [ 0.0012821300000000, -0.0000130400000000, -0.0006407500000000 ] - [ 0.0012011000000000, -0.0000006100000000, -0.0005528300000000 ] - [ 0.0013209100000000, 0.0000059400000000, -0.0006292300000000 ]- atom: 25 displacement: [ -0.0018365610605317, 0.0000000000000000, 0.0098299055677529 ] forces: - [ -0.0064968800000000, 0.0000000000000000, 0.0156587400000000 ] - [ -0.0028778400000000, 0.0000000000000000, -0.0008164900000000 ] - [ -0.0009559700000000, 0.0008487900000000, 0.0010241300000000 ] - [ -0.0013527900000000, 0.0001556700000000, 0.0007232500000000 ] - [ -0.0009559700000000, -0.0008487900000000, 0.0010241300000000 ] - [ -0.0013527900000000, -0.0001556700000000, 0.0007232500000000 ] - [ -0.0001149800000000, 0.0000000000000000, 0.0027594100000000 ] - [ -0.0020687400000000, 0.0000000000000000, 0.0009259800000000 ] - [ -0.0007690500000000, -0.0006682000000000, 0.0015869200000000 ] - [ -0.0013525100000000, -0.0000587500000000, 0.0008545600000000 ] - [ -0.0007690500000000, 0.0006682000000000, 0.0015869200000000 ] - [ -0.0013525100000000, 0.0000587500000000, 0.0008545600000000 ] - [ -0.0066312100000000, -0.0087581700000000, 0.0005841800000000 ] - [ -0.0030774200000000, 0.0070390500000000, -0.0027874800000000 ] - [ 0.0008529700000000, 0.0000000000000000, -0.0013370100000000 ] - [ 0.0011914300000000, 0.0000000000000000, -0.0010825400000000 ] - [ -0.0066312100000000, 0.0087581700000000, 0.0005841800000000 ] - [ -0.0030774200000000, -0.0070390500000000, -0.0027874800000000 ] - [ 0.0010051700000000, 0.0000104800000000, -0.0003226200000000 ] - [ 0.0010029800000000, 0.0000596300000000, -0.0002766900000000 ] - [ 0.0009711700000000, 0.0000000000000000, -0.0004472900000000 ] - [ 0.0010414800000000, 0.0000000000000000, -0.0004305800000000 ] - [ 0.0010051700000000, -0.0000104800000000, -0.0003226200000000 ] - [ 0.0010029800000000, -0.0000596300000000, -0.0002766900000000 ] - [ 0.3968173900000000, 0.0000000000000000, -0.1632195500000000 ] - [ -0.0070631700000000, 0.0000000000000000, 0.0009024200000000 ] - [ -0.0004828900000000, -0.0000463900000000, 0.0000486100000000 ] - [ -0.0052047800000000, -0.0001344600000000, 0.0008144200000000 ] - [ -0.0004828900000000, 0.0000463900000000, 0.0000486100000000 ] - [ -0.0052047800000000, 0.0001344600000000, 0.0008144200000000 ] - [ -0.0029960200000000, 0.0000000000000000, 0.0006476700000000 ] - [ -0.0031133200000000, 0.0000000000000000, 0.0006267400000000 ] - [ -0.0029652100000000, -0.0000077000000000, 0.0006278500000000 ] - [ -0.0030515400000000, -0.0000002000000000, 0.0006279100000000 ] - [ -0.0029652100000000, 0.0000077000000000, 0.0006278500000000 ] - [ -0.0030515400000000, 0.0000002000000000, 0.0006279100000000 ] - [ 0.0108683700000000, 0.0012859300000000, -0.0005452500000000 ] - [ 0.0011793200000000, -0.0001849900000000, -0.0006560700000000 ] - [ 0.0031372500000000, 0.0000000000000000, -0.0006230500000000 ] - [ 0.0028058700000000, 0.0000000000000000, -0.0005477900000000 ] - [ 0.0108683700000000, -0.0012859300000000, -0.0005452500000000 ] - [ 0.0011793200000000, 0.0001849900000000, -0.0006560700000000 ] - [ 0.0024516500000000, -0.0000417600000000, -0.0004613000000000 ] - [ 0.0033093100000000, 0.0000523700000000, -0.0007365400000000 ] - [ 0.0027034700000000, 0.0000000000000000, -0.0005116400000000 ] - [ 0.0030424000000000, 0.0000000000000000, -0.0006383600000000 ] - [ 0.0024516500000000, 0.0000417600000000, -0.0004613000000000 ] - [ 0.0033093100000000, -0.0000523700000000, -0.0007365400000000 ] - [ -0.0036488300000000, -0.0008138400000000, 0.0009350200000000 ] - [ 0.0006515200000000, 0.0001011400000000, 0.0004586000000000 ] - [ -0.0008328200000000, 0.0000000000000000, 0.0005830100000000 ] - [ -0.0005062000000000, 0.0000000000000000, 0.0005213000000000 ] - [ -0.0036488300000000, 0.0008138400000000, 0.0009350200000000 ] - [ 0.0006515200000000, -0.0001011400000000, 0.0004586000000000 ] - [ -0.0003024100000000, 0.0001160800000000, 0.0002101400000000 ] - [ -0.0007605800000000, -0.0000771100000000, 0.0006030800000000 ] - [ -0.0004529200000000, 0.0000000000000000, 0.0003833000000000 ] - [ -0.0006562000000000, 0.0000000000000000, 0.0005424900000000 ] - [ -0.0003024100000000, -0.0001160800000000, 0.0002101400000000 ] - [ -0.0007605800000000, 0.0000771100000000, 0.0006030800000000 ] - [ -0.0054658500000000, 0.0014481900000000, 0.0022666600000000 ] - [ 0.0004738600000000, -0.0004640600000000, -0.0008103100000000 ] - [ -0.0011267500000000, 0.0000000000000000, 0.0000664700000000 ] - [ -0.0009050400000000, 0.0000000000000000, 0.0000032900000000 ] - [ -0.0054658500000000, -0.0014481900000000, 0.0022666600000000 ] - [ 0.0004738600000000, 0.0004640600000000, -0.0008103100000000 ] - [ -0.0006518500000000, 0.0000564300000000, -0.0002801500000000 ] - [ -0.0013697300000000, 0.0000065800000000, -0.0003339200000000 ] - [ -0.0008736000000000, 0.0000000000000000, -0.0002160900000000 ] - [ -0.0011802300000000, 0.0000000000000000, -0.0001694600000000 ] - [ -0.0006518500000000, -0.0000564300000000, -0.0002801500000000 ] - [ -0.0013697300000000, -0.0000065800000000, -0.0003339200000000 ] - [ -0.1761039600000000, 0.0000000000000000, 0.0712673000000000 ] - [ 0.0061136500000000, 0.0000000000000000, 0.0003656400000000 ] - [ -0.0006029300000000, -0.0009184700000000, 0.0002450400000000 ] - [ 0.0028592700000000, 0.0008625000000000, 0.0005419700000000 ] - [ -0.0006029300000000, 0.0009184700000000, 0.0002450400000000 ] - [ 0.0028592700000000, -0.0008625000000000, 0.0005419700000000 ] - [ 0.0010194200000000, 0.0000000000000000, -0.0002359800000000 ] - [ 0.0011291800000000, 0.0000000000000000, -0.0000869000000000 ] - [ 0.0010061600000000, -0.0000215400000000, -0.0001603200000000 ] - [ 0.0010990200000000, 0.0000028600000000, -0.0000493200000000 ] - [ 0.0010061600000000, 0.0000215400000000, -0.0001603200000000 ] - [ 0.0010990200000000, -0.0000028600000000, -0.0000493200000000 ] - [ -0.2007960900000000, 0.0000000000000000, 0.0688177500000000 ] - [ 0.0047739100000000, 0.0000000000000000, -0.0013405200000000 ] - [ -0.0009967300000000, 0.0009189000000000, 0.0000361500000000 ] - [ 0.0025997100000000, -0.0013016400000000, -0.0010538600000000 ] - [ -0.0009967300000000, -0.0009189000000000, 0.0000361500000000 ] - [ 0.0025997100000000, 0.0013016400000000, -0.0010538600000000 ] - [ 0.0006749400000000, 0.0000000000000000, -0.0006560900000000 ] - [ 0.0007475700000000, 0.0000000000000000, -0.0006239600000000 ] - [ 0.0006642800000000, -0.0000005900000000, -0.0006344400000000 ] - [ 0.0007097800000000, -0.0000113500000000, -0.0005981000000000 ] - [ 0.0006642800000000, 0.0000005900000000, -0.0006344400000000 ] - [ 0.0007097800000000, 0.0000113500000000, -0.0005981000000000 ] - [ -0.0014672600000000, 0.0000000000000000, 0.0005082600000000 ] - [ -0.0009910000000000, 0.0000000000000000, 0.0003647000000000 ] - [ -0.0013544700000000, 0.0000518100000000, 0.0006503900000000 ] - [ -0.0012365700000000, -0.0000362300000000, 0.0005129000000000 ] - [ -0.0013544700000000, -0.0000518100000000, 0.0006503900000000 ] - [ -0.0012365700000000, 0.0000362300000000, 0.0005129000000000 ] - [ -0.0007369900000000, 0.0000000000000000, 0.0000795700000000 ] - [ -0.0009036900000000, 0.0000000000000000, 0.0025102600000000 ] - [ -0.0011265000000000, 0.0004701200000000, 0.0003365300000000 ] - [ -0.0015603300000000, -0.0002003900000000, 0.0011368700000000 ] - [ -0.0011265000000000, -0.0004701200000000, 0.0003365300000000 ] - [ -0.0015603300000000, 0.0002003900000000, 0.0011368700000000 ] - [ 0.0002227200000000, -0.0019297700000000, 0.0012892200000000 ] - [ 0.0023550100000000, 0.0000044500000000, -0.0006290900000000 ] - [ 0.0011480700000000, 0.0000000000000000, -0.0005513700000000 ] - [ 0.0014033300000000, 0.0000000000000000, -0.0005296800000000 ] - [ 0.0002227200000000, 0.0019297700000000, 0.0012892200000000 ] - [ 0.0023550100000000, -0.0000044500000000, -0.0006290900000000 ] - [ 0.0012022500000000, -0.0002046400000000, -0.0009815000000000 ] - [ 0.0013248200000000, -0.0000041300000000, -0.0007671600000000 ] - [ 0.0012622900000000, 0.0000000000000000, -0.0007904800000000 ] - [ 0.0012978400000000, 0.0000000000000000, -0.0007400200000000 ] - [ 0.0012022500000000, 0.0002046400000000, -0.0009815000000000 ] - [ 0.0013248200000000, 0.0000041300000000, -0.0007671600000000 ]- atom: 25 displacement: [ 0.0018365610605317, 0.0000000000000000, -0.0098299055677529 ] forces: - [ 0.0043606500000000, 0.0000000000000000, -0.0139705100000000 ] - [ 0.0008253500000000, 0.0000000000000000, 0.0022831600000000 ] - [ -0.0011015600000000, -0.0008400700000000, 0.0004737700000000 ] - [ -0.0006901200000000, -0.0001520700000000, 0.0007713300000000 ] - [ -0.0011015600000000, 0.0008400700000000, 0.0004737700000000 ] - [ -0.0006901200000000, 0.0001520700000000, 0.0007713300000000 ] - [ -0.0019485900000000, 0.0000000000000000, -0.0012986000000000 ] - [ 0.0000393300000000, 0.0000000000000000, 0.0005865800000000 ] - [ -0.0012814000000000, 0.0006831500000000, -0.0000954800000000 ] - [ -0.0006934200000000, 0.0000596000000000, 0.0006575500000000 ] - [ -0.0012814000000000, -0.0006831500000000, -0.0000954800000000 ] - [ -0.0006934200000000, -0.0000596000000000, 0.0006575500000000 ] - [ 0.0086982600000000, 0.0087383800000000, -0.0020153600000000 ] - [ 0.0051428900000000, -0.0071331400000000, 0.0012988000000000 ] - [ 0.0011957100000000, 0.0000000000000000, -0.0001615200000000 ] - [ 0.0008512300000000, 0.0000000000000000, -0.0004205600000000 ] - [ 0.0086982600000000, -0.0087383800000000, -0.0020153600000000 ] - [ 0.0051428900000000, 0.0071331400000000, 0.0012988000000000 ] - [ 0.0010465100000000, -0.0000069100000000, -0.0011846100000000 ] - [ 0.0010439600000000, -0.0000634500000000, -0.0012295900000000 ] - [ 0.0010795700000000, 0.0000000000000000, -0.0010551800000000 ] - [ 0.0010039400000000, 0.0000000000000000, -0.0010750200000000 ] - [ 0.0010465100000000, 0.0000069100000000, -0.0011846100000000 ] - [ 0.0010439600000000, 0.0000634500000000, -0.0012295900000000 ] - [ -0.4019299400000000, 0.0000000000000000, 0.1638809800000000 ] - [ 0.0012281300000000, 0.0000000000000000, 0.0002887800000000 ] - [ -0.0053819600000000, 0.0000466200000000, 0.0011517900000000 ] - [ -0.0006413000000000, 0.0001351100000000, 0.0003812900000000 ] - [ -0.0053819600000000, -0.0000466200000000, 0.0011517900000000 ] - [ -0.0006413000000000, -0.0001351100000000, 0.0003812900000000 ] - [ -0.0028630000000000, 0.0000000000000000, 0.0005485100000000 ] - [ -0.0027409600000000, 0.0000000000000000, 0.0005688800000000 ] - [ -0.0028894700000000, 0.0000077900000000, 0.0005678800000000 ] - [ -0.0028074300000000, 0.0000001600000000, 0.0005680600000000 ] - [ -0.0028894700000000, -0.0000077900000000, 0.0005678800000000 ] - [ -0.0028074300000000, -0.0000001600000000, 0.0005680600000000 ] - [ -0.0049079200000000, -0.0012570600000000, -0.0006460400000000 ] - [ 0.0046775400000000, 0.0001806300000000, -0.0005444100000000 ] - [ 0.0027216300000000, 0.0000000000000000, -0.0005740600000000 ] - [ 0.0030525700000000, 0.0000000000000000, -0.0006483700000000 ] - [ -0.0049079200000000, 0.0012570600000000, -0.0006460400000000 ] - [ 0.0046775400000000, -0.0001806300000000, -0.0005444100000000 ] - [ 0.0034149800000000, 0.0000434700000000, -0.0007366600000000 ] - [ 0.0025384600000000, -0.0000535000000000, -0.0004572200000000 ] - [ 0.0031601700000000, 0.0000000000000000, -0.0006848600000000 ] - [ 0.0028084900000000, 0.0000000000000000, -0.0005558700000000 ] - [ 0.0034149800000000, -0.0000434700000000, -0.0007366600000000 ] - [ 0.0025384600000000, 0.0000535000000000, -0.0004572200000000 ] - [ 0.0023938500000000, 0.0007991000000000, 0.0001226500000000 ] - [ -0.0018873800000000, -0.0000966400000000, 0.0005928800000000 ] - [ -0.0004033700000000, 0.0000000000000000, 0.0004664300000000 ] - [ -0.0007320200000000, 0.0000000000000000, 0.0005289100000000 ] - [ 0.0023938500000000, -0.0007991000000000, 0.0001226500000000 ] - [ -0.0018873800000000, 0.0000966400000000, 0.0005928800000000 ] - [ -0.0009404200000000, -0.0001190500000000, 0.0008415400000000 ] - [ -0.0004694200000000, 0.0000766400000000, 0.0004405000000000 ] - [ -0.0007861100000000, 0.0000000000000000, 0.0006637000000000 ] - [ -0.0005781400000000, 0.0000000000000000, 0.0005025900000000 ] - [ -0.0009404200000000, 0.0001190500000000, 0.0008415400000000 ] - [ -0.0004694200000000, -0.0000766400000000, 0.0004405000000000 ] - [ 0.0033374300000000, -0.0014486400000000, -0.0023985400000000 ] - [ -0.0025218000000000, 0.0004628300000000, 0.0006840900000000 ] - [ -0.0009306500000000, 0.0000000000000000, -0.0002019400000000 ] - [ -0.0011510600000000, 0.0000000000000000, -0.0001366300000000 ] - [ 0.0033374300000000, 0.0014486400000000, -0.0023985400000000 ] - [ -0.0025218000000000, -0.0004628300000000, 0.0006840900000000 ] - [ -0.0014149700000000, -0.0000588400000000, 0.0001427700000000 ] - [ -0.0006799200000000, -0.0000076700000000, 0.0001986000000000 ] - [ -0.0011844300000000, 0.0000000000000000, 0.0000763900000000 ] - [ -0.0008721300000000, 0.0000000000000000, 0.0000312600000000 ] - [ -0.0014149700000000, 0.0000588400000000, 0.0001427700000000 ] - [ -0.0006799200000000, 0.0000076700000000, 0.0001986000000000 ] - [ 0.1765695600000000, 0.0000000000000000, -0.0737933600000000 ] - [ -0.0040319500000000, 0.0000000000000000, -0.0002227100000000 ] - [ 0.0026706300000000, 0.0009294100000000, -0.0001021100000000 ] - [ -0.0008125200000000, -0.0008619100000000, -0.0003990400000000 ] - [ 0.0026706300000000, -0.0009294100000000, -0.0001021100000000 ] - [ -0.0008125200000000, 0.0008619100000000, -0.0003990400000000 ] - [ 0.0010360100000000, 0.0000000000000000, 0.0003783700000000 ] - [ 0.0009266600000000, 0.0000000000000000, 0.0002257600000000 ] - [ 0.0010524100000000, 0.0000212500000000, 0.0003005200000000 ] - [ 0.0009562000000000, -0.0000035000000000, 0.0001871000000000 ] - [ 0.0010524100000000, -0.0000212500000000, 0.0003005200000000 ] - [ 0.0009562000000000, 0.0000035000000000, 0.0001871000000000 ] - [ 0.2029337800000000, 0.0000000000000000, -0.0669864500000000 ] - [ -0.0035738700000000, 0.0000000000000000, 0.0002930300000000 ] - [ 0.0022358900000000, -0.0009140800000000, -0.0010847800000000 ] - [ -0.0013802500000000, 0.0013175900000000, 0.0000132800000000 ] - [ 0.0022358900000000, 0.0009140800000000, -0.0010847800000000 ] - [ -0.0013802500000000, -0.0013175900000000, 0.0000132800000000 ] - [ 0.0005559700000000, 0.0000000000000000, -0.0003898800000000 ] - [ 0.0004888800000000, 0.0000000000000000, -0.0004221000000000 ] - [ 0.0005729700000000, -0.0000002200000000, -0.0004123200000000 ] - [ 0.0005244900000000, 0.0000111400000000, -0.0004488900000000 ] - [ 0.0005729700000000, 0.0000002200000000, -0.0004123200000000 ] - [ 0.0005244900000000, -0.0000111400000000, -0.0004488900000000 ] - [ -0.0010904500000000, 0.0000000000000000, 0.0008032100000000 ] - [ -0.0015731700000000, 0.0000000000000000, 0.0009533500000000 ] - [ -0.0012041400000000, -0.0000525900000000, 0.0006602200000000 ] - [ -0.0013208000000000, 0.0000362800000000, 0.0007989100000000 ] - [ -0.0012041400000000, 0.0000525900000000, 0.0006602200000000 ] - [ -0.0013208000000000, -0.0000362800000000, 0.0007989100000000 ] - [ -0.0018532400000000, 0.0000000000000000, 0.0012596500000000 ] - [ -0.0016472000000000, 0.0000000000000000, -0.0012168000000000 ] - [ -0.0014353400000000, -0.0004676700000000, 0.0009664400000000 ] - [ -0.0009913300000000, 0.0002041400000000, 0.0001640800000000 ] - [ -0.0014353400000000, 0.0004676700000000, 0.0009664400000000 ] - [ -0.0009913300000000, -0.0002041400000000, 0.0001640800000000 ] - [ 0.0023276100000000, 0.0019241200000000, -0.0026104500000000 ] - [ 0.0001989500000000, -0.0000051300000000, -0.0006926400000000 ] - [ 0.0014102800000000, 0.0000000000000000, -0.0007621400000000 ] - [ 0.0011525700000000, 0.0000000000000000, -0.0007842300000000 ] - [ 0.0023276100000000, -0.0019241200000000, -0.0026104500000000 ] - [ 0.0001989500000000, 0.0000051300000000, -0.0006926400000000 ] - [ 0.0013569100000000, 0.0002049200000000, -0.0003280200000000 ] - [ 0.0012310400000000, 0.0000050500000000, -0.0005423200000000 ] - [ 0.0012956700000000, 0.0000000000000000, -0.0005193000000000 ] - [ 0.0012579200000000, 0.0000000000000000, -0.0005705800000000 ] - [ 0.0013569100000000, -0.0002049200000000, -0.0003280200000000 ] - [ 0.0012310400000000, -0.0000050500000000, -0.0005423200000000 ]- atom: 49 displacement: [ 0.0099999789893895, 0.0000000000000000, -0.0000204990674877 ] forces: - [ 0.0028432500000000, -0.0009190400000000, -0.0034217100000000 ] - [ -0.0125386800000000, 0.0167235300000000, -0.0053170700000000 ] - [ 0.0028432500000000, 0.0009190400000000, -0.0034217100000000 ] - [ -0.0125386800000000, -0.0167235300000000, -0.0053170700000000 ] - [ -0.0008679400000000, 0.0000000000000000, 0.0000476300000000 ] - [ -0.0011627800000000, 0.0000000000000000, 0.0008559000000000 ] - [ -0.0008517300000000, 0.0000838700000000, 0.0013058000000000 ] - [ -0.0012637400000000, 0.0002464000000000, 0.0015034400000000 ] - [ -0.0008517300000000, -0.0000838700000000, 0.0013058000000000 ] - [ -0.0012637400000000, -0.0002464000000000, 0.0015034400000000 ] - [ -0.0010220600000000, 0.0000000000000000, 0.0010014400000000 ] - [ -0.0010473700000000, 0.0000000000000000, 0.0011184300000000 ] - [ 0.0039632200000000, 0.0000000000000000, 0.0165492600000000 ] - [ -0.0033048700000000, 0.0000000000000000, -0.0046215400000000 ] - [ 0.0020157100000000, -0.0015605800000000, -0.0006976800000000 ] - [ -0.0002800000000000, -0.0001413500000000, -0.0014620400000000 ] - [ 0.0020157100000000, 0.0015605800000000, -0.0006976800000000 ] - [ -0.0002800000000000, 0.0001413500000000, -0.0014620400000000 ] - [ 0.0035318900000000, 0.0000000000000000, -0.0005273900000000 ] - [ -0.0019243700000000, 0.0000000000000000, 0.0003346700000000 ] - [ 0.0018750900000000, -0.0001440300000000, -0.0006291700000000 ] - [ 0.0000913300000000, 0.0001944900000000, -0.0001479800000000 ] - [ 0.0018750900000000, 0.0001440300000000, -0.0006291700000000 ] - [ 0.0000913300000000, -0.0001944900000000, -0.0001479800000000 ] - [ 0.0084057600000000, -0.0001772200000000, -0.0003611400000000 ] - [ -0.0093792400000000, -0.0007014500000000, 0.0006965800000000 ] - [ 0.0084057600000000, 0.0001772200000000, -0.0003611400000000 ] - [ -0.0093792400000000, 0.0007014500000000, 0.0006965800000000 ] - [ -0.0022858600000000, 0.0000000000000000, 0.0005061500000000 ] - [ -0.0035029900000000, 0.0000000000000000, 0.0006089000000000 ] - [ -0.0027779400000000, -0.0001856400000000, 0.0009573600000000 ] - [ -0.0031782800000000, 0.0001242500000000, 0.0004051900000000 ] - [ -0.0027779400000000, 0.0001856400000000, 0.0009573600000000 ] - [ -0.0031782800000000, -0.0001242500000000, 0.0004051900000000 ] - [ -0.0030301700000000, 0.0000000000000000, 0.0007535000000000 ] - [ -0.0030237300000000, 0.0000000000000000, 0.0005440700000000 ] - [ 0.7262958400000000, 0.0000000000000000, -0.0797256100000000 ] - [ -0.0088033100000000, 0.0000000000000000, 0.0014651500000000 ] - [ 0.0082417900000000, -0.0002288000000000, -0.0012601000000000 ] - [ -0.0032897000000000, -0.0000943900000000, 0.0002613900000000 ] - [ 0.0082417900000000, 0.0002288000000000, -0.0012601000000000 ] - [ -0.0032897000000000, 0.0000943900000000, 0.0002613900000000 ] - [ 0.0032168000000000, 0.0000000000000000, -0.0004890700000000 ] - [ 0.0023471100000000, 0.0000000000000000, -0.0005784700000000 ] - [ 0.0030800700000000, -0.0000207900000000, -0.0005273500000000 ] - [ 0.0025823000000000, -0.0000002900000000, -0.0005726900000000 ] - [ 0.0030800700000000, 0.0000207900000000, -0.0005273500000000 ] - [ 0.0025823000000000, 0.0000002900000000, -0.0005726900000000 ] - [ -0.8457960300000000, 0.0000000000000000, 0.0991392600000000 ] - [ 0.0114077500000000, 0.0000000000000000, -0.0007433800000000 ] - [ -0.0047739300000000, -0.0024045800000000, 0.0014234500000000 ] - [ 0.0043639800000000, 0.0025378100000000, -0.0006047300000000 ] - [ -0.0047739300000000, 0.0024045800000000, 0.0014234500000000 ] - [ 0.0043639800000000, -0.0025378100000000, -0.0006047300000000 ] - [ -0.0008314000000000, 0.0000000000000000, 0.0002856800000000 ] - [ -0.0002150900000000, 0.0000000000000000, 0.0003664300000000 ] - [ -0.0007633300000000, 0.0000906700000000, 0.0003179800000000 ] - [ -0.0003609600000000, 0.0000613900000000, 0.0004430400000000 ] - [ -0.0007633300000000, -0.0000906700000000, 0.0003179800000000 ] - [ -0.0003609600000000, -0.0000613900000000, 0.0004430400000000 ] - [ 0.1042983300000000, 0.0000000000000000, -0.0176268100000000 ] - [ 0.0168326700000000, 0.0000000000000000, 0.0011833000000000 ] - [ -0.0046611300000000, 0.0018443700000000, 0.0000253100000000 ] - [ 0.0045484300000000, -0.0032496700000000, 0.0018446700000000 ] - [ -0.0046611300000000, -0.0018443700000000, 0.0000253100000000 ] - [ 0.0045484300000000, 0.0032496700000000, 0.0018446700000000 ] - [ -0.0012568200000000, 0.0000000000000000, -0.0003740000000000 ] - [ -0.0006725800000000, 0.0000000000000000, -0.0003949400000000 ] - [ -0.0011972900000000, 0.0000586900000000, -0.0002955900000000 ] - [ -0.0008012900000000, 0.0000289900000000, -0.0002477800000000 ] - [ -0.0011972900000000, -0.0000586900000000, -0.0002955900000000 ] - [ -0.0008012900000000, -0.0000289900000000, -0.0002477800000000 ] - [ -0.0038010400000000, 0.0040428100000000, 0.0063012000000000 ] - [ 0.0060354100000000, -0.0029594000000000, -0.0022916800000000 ] - [ -0.0038010400000000, -0.0040428100000000, 0.0063012000000000 ] - [ 0.0060354100000000, 0.0029594000000000, -0.0022916800000000 ] - [ 0.0006734700000000, 0.0000000000000000, 0.0004303200000000 ] - [ 0.0015627900000000, 0.0000000000000000, 0.0002682600000000 ] - [ 0.0010174000000000, 0.0002580300000000, -0.0004603400000000 ] - [ 0.0011157600000000, -0.0000867100000000, 0.0000175800000000 ] - [ 0.0010174000000000, -0.0002580300000000, -0.0004603400000000 ] - [ 0.0011157600000000, 0.0000867100000000, 0.0000175800000000 ] - [ 0.0010767400000000, 0.0000000000000000, -0.0002221300000000 ] - [ 0.0010591900000000, 0.0000000000000000, -0.0000138700000000 ] - [ -0.0052535100000000, -0.0022945400000000, -0.0003927400000000 ] - [ 0.0052623400000000, 0.0003285200000000, -0.0006923100000000 ] - [ -0.0052535100000000, 0.0022945400000000, -0.0003927400000000 ] - [ 0.0052623400000000, -0.0003285200000000, -0.0006923100000000 ] - [ 0.0000171200000000, 0.0000000000000000, -0.0003443700000000 ] - [ 0.0011046800000000, 0.0000000000000000, -0.0003791700000000 ] - [ 0.0002826200000000, 0.0002307600000000, -0.0007680900000000 ] - [ 0.0010805100000000, -0.0001097800000000, -0.0005114800000000 ] - [ 0.0002826200000000, -0.0002307600000000, -0.0007680900000000 ] - [ 0.0010805100000000, 0.0001097800000000, -0.0005114800000000 ] - [ 0.0005150200000000, 0.0000000000000000, -0.0008086200000000 ] - [ 0.0008391600000000, 0.0000000000000000, -0.0005052700000000 ] - [ -0.0033515000000000, -0.0004449500000000, 0.0011519900000000 ] - [ 0.0012846300000000, -0.0000003500000000, 0.0001711100000000 ] - [ -0.0033515000000000, 0.0004449500000000, 0.0011519900000000 ] - [ 0.0012846300000000, 0.0000003500000000, 0.0001711100000000 ] - [ -0.0016026400000000, 0.0000000000000000, 0.0006026400000000 ] - [ -0.0009521600000000, 0.0000000000000000, 0.0006463800000000 ] - [ -0.0014366300000000, -0.0009618300000000, -0.0002227100000000 ] - [ -0.0010837800000000, -0.0000433500000000, 0.0006308500000000 ] - [ -0.0014366300000000, 0.0009618300000000, -0.0002227100000000 ] - [ -0.0010837800000000, 0.0000433500000000, 0.0006308500000000 ] - [ -0.0013494200000000, 0.0000000000000000, 0.0005548000000000 ] - [ -0.0012236600000000, 0.0000000000000000, 0.0006751700000000 ] - [ 0.0006234200000000, 0.0000000000000000, -0.0007042600000000 ] - [ 0.0021165000000000, 0.0000000000000000, -0.0013709500000000 ] - [ 0.0011143000000000, -0.0000540200000000, -0.0005197100000000 ] - [ 0.0014231100000000, 0.0001599600000000, -0.0008084400000000 ] - [ 0.0011143000000000, 0.0000540200000000, -0.0005197100000000 ] - [ 0.0014231100000000, -0.0001599600000000, -0.0008084400000000 ] - [ 0.0041544600000000, 0.0000000000000000, -0.0071999100000000 ] - [ 0.0024314500000000, 0.0000000000000000, 0.0022030100000000 ] - [ 0.0010837000000000, -0.0012173800000000, -0.0020889800000000 ] - [ 0.0012000200000000, 0.0006931400000000, 0.0000892600000000 ] - [ 0.0010837000000000, 0.0012173800000000, -0.0020889800000000 ] - [ 0.0012000200000000, -0.0006931400000000, 0.0000892600000000 ]- atom: 49 displacement: [ -0.0099999789893895, 0.0000000000000000, 0.0000204990674877 ] forces: - [ -0.0051833000000000, 0.0004625000000000, 0.0050713600000000 ] - [ 0.0104559300000000, -0.0165960900000000, 0.0067511600000000 ] - [ -0.0051833000000000, -0.0004625000000000, 0.0050713600000000 ] - [ 0.0104559300000000, 0.0165960900000000, 0.0067511600000000 ] - [ -0.0011907000000000, 0.0000000000000000, 0.0014422600000000 ] - [ -0.0008749200000000, 0.0000000000000000, 0.0006332000000000 ] - [ -0.0011928200000000, -0.0000828800000000, 0.0001811900000000 ] - [ -0.0007810400000000, -0.0002445500000000, -0.0000043400000000 ] - [ -0.0011928200000000, 0.0000828800000000, 0.0001811900000000 ] - [ -0.0007810400000000, 0.0002445500000000, -0.0000043400000000 ] - [ -0.0010224600000000, 0.0000000000000000, 0.0004906500000000 ] - [ -0.0009970400000000, 0.0000000000000000, 0.0003736900000000 ] - [ -0.0018190800000000, 0.0000000000000000, -0.0179551800000000 ] - [ 0.0053157000000000, 0.0000000000000000, 0.0031376600000000 ] - [ 0.0000523700000000, 0.0015631600000000, -0.0007903100000000 ] - [ 0.0023086200000000, 0.0001446300000000, -0.0000231700000000 ] - [ 0.0000523700000000, -0.0015631600000000, -0.0007903100000000 ] - [ 0.0023086200000000, -0.0001446300000000, -0.0000231700000000 ] - [ -0.0014818700000000, 0.0000000000000000, -0.0009315200000000 ] - [ 0.0039678400000000, 0.0000000000000000, -0.0018325100000000 ] - [ 0.0001665500000000, 0.0001643200000000, -0.0008417000000000 ] - [ 0.0019527500000000, -0.0001984100000000, -0.0013493200000000 ] - [ 0.0001665500000000, -0.0001643200000000, -0.0008417000000000 ] - [ 0.0019527500000000, 0.0001984100000000, -0.0013493200000000 ] - [ -0.0143239000000000, 0.0001435100000000, 0.0015330700000000 ] - [ 0.0034766200000000, 0.0006979700000000, 0.0005057500000000 ] - [ -0.0143239000000000, -0.0001435100000000, 0.0015330700000000 ] - [ 0.0034766200000000, -0.0006979700000000, 0.0005057500000000 ] - [ -0.0035768000000000, 0.0000000000000000, 0.0006924100000000 ] - [ -0.0023461900000000, 0.0000000000000000, 0.0005884700000000 ] - [ -0.0030940300000000, 0.0001869700000000, 0.0002399300000000 ] - [ -0.0026643700000000, -0.0001234100000000, 0.0007896000000000 ] - [ -0.0030940300000000, -0.0001869700000000, 0.0002399300000000 ] - [ -0.0026643700000000, 0.0001234100000000, 0.0007896000000000 ] - [ -0.0028249300000000, 0.0000000000000000, 0.0004436200000000 ] - [ -0.0028316400000000, 0.0000000000000000, 0.0006528800000000 ] - [ -0.6671111800000000, 0.0000000000000000, 0.0714270000000000 ] - [ 0.0145800500000000, 0.0000000000000000, -0.0026541300000000 ] - [ -0.0023580300000000, 0.0002385200000000, 0.0000570400000000 ] - [ 0.0091343600000000, 0.0000966000000000, -0.0014600100000000 ] - [ -0.0023580300000000, -0.0002385200000000, 0.0000570400000000 ] - [ 0.0091343600000000, -0.0000966000000000, -0.0014600100000000 ] - [ 0.0026356900000000, 0.0000000000000000, -0.0007081300000000 ] - [ 0.0035073500000000, 0.0000000000000000, -0.0006191500000000 ] - [ 0.0027781800000000, 0.0000211400000000, -0.0006708900000000 ] - [ 0.0032694300000000, 0.0000004200000000, -0.0006246400000000 ] - [ 0.0027781800000000, -0.0000211400000000, -0.0006708900000000 ] - [ 0.0032694300000000, -0.0000004200000000, -0.0006246400000000 ] - [ 0.7906290500000001, 0.0000000000000000, -0.0909231900000000 ] - [ -0.0126183600000000, 0.0000000000000000, 0.0017863600000000 ] - [ 0.0035201400000000, 0.0023948300000000, -0.0003798600000000 ] - [ -0.0055996000000000, -0.0025186000000000, 0.0016440200000000 ] - [ 0.0035201400000000, -0.0023948300000000, -0.0003798600000000 ] - [ -0.0055996000000000, 0.0025186000000000, 0.0016440200000000 ] - [ -0.0004126700000000, 0.0000000000000000, 0.0007580600000000 ] - [ -0.0010301100000000, 0.0000000000000000, 0.0006753600000000 ] - [ -0.0004828800000000, -0.0000902000000000, 0.0007255000000000 ] - [ -0.0008836500000000, -0.0000608400000000, 0.0005997300000000 ] - [ -0.0004828800000000, 0.0000902000000000, 0.0007255000000000 ] - [ -0.0008836500000000, 0.0000608400000000, 0.0005997300000000 ] - [ -0.1048778000000000, 0.0000000000000000, 0.0171548100000000 ] - [ -0.0189796400000000, 0.0000000000000000, -0.0013393300000000 ] - [ 0.0025842400000000, -0.0018358800000000, -0.0001685300000000 ] - [ -0.0065956800000000, 0.0032534200000000, -0.0019918200000000 ] - [ 0.0025842400000000, 0.0018358800000000, -0.0001685300000000 ] - [ -0.0065956800000000, -0.0032534200000000, -0.0019918200000000 ] - [ -0.0007964800000000, 0.0000000000000000, 0.0002300200000000 ] - [ -0.0013819300000000, 0.0000000000000000, 0.0002576200000000 ] - [ -0.0008578700000000, -0.0000572000000000, 0.0001533100000000 ] - [ -0.0012543800000000, -0.0000292900000000, 0.0001101400000000 ] - [ -0.0008578700000000, 0.0000572000000000, 0.0001533100000000 ] - [ -0.0012543800000000, 0.0000292900000000, 0.0001101400000000 ] - [ 0.0058839500000000, -0.0040452600000000, -0.0061749800000000 ] - [ -0.0039570900000000, 0.0029384700000000, 0.0024066900000000 ] - [ 0.0058839500000000, 0.0040452600000000, -0.0061749800000000 ] - [ -0.0039570900000000, -0.0029384700000000, 0.0024066900000000 ] - [ 0.0013852400000000, 0.0000000000000000, -0.0002932300000000 ] - [ 0.0004840800000000, 0.0000000000000000, -0.0001324200000000 ] - [ 0.0010467900000000, -0.0002590800000000, 0.0006011200000000 ] - [ 0.0009285300000000, 0.0000861900000000, 0.0001160800000000 ] - [ 0.0010467900000000, 0.0002590800000000, 0.0006011200000000 ] - [ 0.0009285300000000, -0.0000861900000000, 0.0001160800000000 ] - [ 0.0009813200000000, 0.0000000000000000, 0.0003622600000000 ] - [ 0.0009899600000000, 0.0000000000000000, 0.0001520500000000 ] - [ 0.0064871500000000, 0.0023411400000000, -0.0005956300000000 ] - [ -0.0039823900000000, -0.0003279100000000, -0.0003563100000000 ] - [ 0.0064871500000000, -0.0023411400000000, -0.0005956300000000 ] - [ -0.0039823900000000, 0.0003279100000000, -0.0003563100000000 ] - [ 0.0012293100000000, 0.0000000000000000, -0.0006996500000000 ] - [ 0.0001395800000000, 0.0000000000000000, -0.0006669700000000 ] - [ 0.0009739800000000, -0.0002311600000000, -0.0002799300000000 ] - [ 0.0001539300000000, 0.0001080500000000, -0.0005285700000000 ] - [ 0.0009739800000000, 0.0002311600000000, -0.0002799300000000 ] - [ 0.0001539300000000, -0.0001080500000000, -0.0005285700000000 ] - [ 0.0007348300000000, 0.0000000000000000, -0.0002347800000000 ] - [ 0.0004006600000000, 0.0000000000000000, -0.0005365500000000 ] - [ 0.0007573700000000, 0.0004962200000000, 0.0000924600000000 ] - [ -0.0038321700000000, 0.0000002800000000, 0.0011417700000000 ] - [ 0.0007573700000000, -0.0004962200000000, 0.0000924600000000 ] - [ -0.0038321700000000, -0.0000002800000000, 0.0011417700000000 ] - [ -0.0009570500000000, 0.0000000000000000, 0.0007073100000000 ] - [ -0.0016060800000000, 0.0000000000000000, 0.0006646200000000 ] - [ -0.0011257500000000, 0.0009528600000000, 0.0015281400000000 ] - [ -0.0014720500000000, 0.0000425000000000, 0.0006771600000000 ] - [ -0.0011257500000000, -0.0009528600000000, 0.0015281400000000 ] - [ -0.0014720500000000, -0.0000425000000000, 0.0006771600000000 ] - [ -0.0012098600000000, 0.0000000000000000, 0.0007545600000000 ] - [ -0.0013343600000000, 0.0000000000000000, 0.0006333500000000 ] - [ 0.0019323300000000, 0.0000000000000000, -0.0005997900000000 ] - [ 0.0004468100000000, 0.0000000000000000, 0.0000559400000000 ] - [ 0.0014452300000000, 0.0000515700000000, -0.0007852600000000 ] - [ 0.0011341500000000, -0.0001584200000000, -0.0005026600000000 ] - [ 0.0014452300000000, -0.0000515700000000, -0.0007852600000000 ] - [ 0.0011341500000000, 0.0001584200000000, -0.0005026600000000 ] - [ -0.0016001900000000, 0.0000000000000000, 0.0059473000000000 ] - [ 0.0001235200000000, 0.0000000000000000, -0.0034922700000000 ] - [ 0.0014797600000000, 0.0012233800000000, 0.0007906900000000 ] - [ 0.0013499600000000, -0.0006888200000000, -0.0013893000000000 ] - [ 0.0014797600000000, -0.0012233800000000, 0.0007906900000000 ] - [ 0.0013499600000000, 0.0006888200000000, -0.0013893000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0057896800000000, 0.0139185700000000, -0.0043648700000000 ] - [ -0.0003072800000000, 0.0017548200000000, -0.0000100200000000 ] - [ -0.0083745000000000, 0.0144926800000000, 0.0060608000000000 ] - [ -0.0016279500000000, 0.0019154500000000, 0.0014876000000000 ] - [ -0.0010182400000000, -0.0042908800000000, 0.0007219900000000 ] - [ -0.0010210800000000, -0.0028615100000000, 0.0007142200000000 ] - [ -0.0010425200000000, 0.0003282700000000, 0.0006190000000000 ] - [ -0.0009919700000000, 0.0002350700000000, 0.0007743100000000 ] - [ -0.0009970600000000, 0.0003267600000000, 0.0007976900000000 ] - [ -0.0010407200000000, 0.0002372700000000, 0.0006511000000000 ] - [ -0.0010181800000000, -0.0006675200000000, 0.0007150700000000 ] - [ -0.0010194500000000, -0.0004655200000000, 0.0007122700000000 ] - [ 0.0010154600000000, 0.0028166000000000, -0.0008003300000000 ] - [ 0.0010206000000000, 0.0032191600000000, -0.0007177700000000 ] - [ -0.0000007400000000, -0.0015301200000000, 0.0001670900000000 ] - [ 0.0019659900000000, -0.0015965000000000, 0.0004679500000000 ] - [ 0.0020239500000000, -0.0015410700000000, -0.0015859600000000 ] - [ 0.0000742000000000, -0.0016020100000000, -0.0018886200000000 ] - [ 0.0010126500000000, 0.0025499000000000, -0.0007178300000000 ] - [ 0.0010284000000000, 0.0014101800000000, -0.0007200600000000 ] - [ 0.0009410500000000, -0.0013668800000000, -0.0020959500000000 ] - [ 0.0013228500000000, -0.0007182400000000, -0.0014665200000000 ] - [ 0.0010864100000000, -0.0013742600000000, 0.0006628400000000 ] - [ 0.0007222000000000, -0.0007143300000000, 0.0000299200000000 ] - [ -0.0008158400000000, 0.0003225600000000, 0.0001844200000000 ] - [ -0.0033027600000000, -0.0001044700000000, 0.0006287900000000 ] - [ -0.0051139800000000, 0.0003366900000000, 0.0010257200000000 ] - [ -0.0024880200000000, -0.0001117400000000, 0.0005786200000000 ] - [ -0.0029284600000000, -0.0001383600000000, 0.0006052300000000 ] - [ -0.0029242600000000, 0.0000353700000000, 0.0006048000000000 ] - [ -0.0032507600000000, 0.0000303100000000, 0.0006604000000000 ] - [ -0.0027316700000000, -0.0000209100000000, 0.0005635500000000 ] - [ -0.0025964900000000, 0.0000297800000000, 0.0005453300000000 ] - [ -0.0031167600000000, -0.0000209100000000, 0.0006470300000000 ] - [ -0.0029221300000000, -0.0000383000000000, 0.0006028400000000 ] - [ -0.0029240500000000, 0.0000293400000000, 0.0006047000000000 ] - [ 0.0002876300000000, 0.0544977400000000, -0.0003184900000000 ] - [ 0.0029707800000000, -0.0004552200000000, -0.0006104600000000 ] - [ -0.0003800000000000, -0.0001685800000000, -0.0002779800000000 ] - [ 0.0067167200000000, 0.0004179200000000, -0.0012389000000000 ] - [ 0.0061616500000000, -0.0001671300000000, -0.0009223800000000 ] - [ -0.0008025200000000, 0.0004188500000000, 0.0000234600000000 ] - [ 0.0029251900000000, 0.0000369600000000, -0.0006048600000000 ] - [ 0.0029260000000000, 0.0000295700000000, -0.0006041200000000 ] - [ 0.0030212500000000, -0.0000236100000000, -0.0005870400000000 ] - [ 0.0030063400000000, -0.0000146900000000, -0.0006008300000000 ] - [ 0.0028254600000000, -0.0000241100000000, -0.0006231100000000 ] - [ 0.0028451400000000, -0.0000140500000000, -0.0006077400000000 ] - [ 0.0028147500000000, -0.0748030300000000, -0.0000057600000000 ] - [ -0.0006757800000000, -0.0002709200000000, 0.0005191000000000 ] - [ 0.0017978000000000, 0.0032318700000000, 0.0000133600000000 ] - [ -0.0031814700000000, 0.0000140900000000, 0.0010351700000000 ] - [ -0.0030012000000000, 0.0031991300000000, 0.0010056900000000 ] - [ 0.0018775700000000, 0.0000406300000000, 0.0000055800000000 ] - [ -0.0006246200000000, -0.0002370100000000, 0.0005161100000000 ] - [ -0.0006274200000000, -0.0002463400000000, 0.0005167600000000 ] - [ -0.0007166200000000, 0.0001268100000000, 0.0004951300000000 ] - [ -0.0006874600000000, 0.0001219400000000, 0.0005291300000000 ] - [ -0.0005435600000000, 0.0001294000000000, 0.0005388000000000 ] - [ -0.0005665200000000, 0.0001215800000000, 0.0005030400000000 ] - [ -0.0013235200000000, -0.0246712700000000, -0.0000271800000000 ] - [ -0.0010637200000000, -0.0053500200000000, -0.0000896300000000 ] - [ 0.0011963900000000, 0.0003930500000000, -0.0002312600000000 ] - [ -0.0046066100000000, 0.0037984800000000, -0.0017802300000000 ] - [ -0.0032111700000000, 0.0004103200000000, 0.0000829700000000 ] - [ 0.0024972400000000, 0.0037612300000000, 0.0016099700000000 ] - [ -0.0010277000000000, -0.0002069500000000, -0.0000710400000000 ] - [ -0.0010310000000000, -0.0002045100000000, -0.0000708100000000 ] - [ -0.0010551100000000, 0.0000929200000000, 0.0001081800000000 ] - [ -0.0010580400000000, 0.0001035600000000, 0.0000013300000000 ] - [ -0.0009962000000000, 0.0000917300000000, -0.0002523200000000 ] - [ -0.0010033300000000, 0.0001057700000000, -0.0001429900000000 ] - [ 0.0013135500000000, 0.0018974100000000, 0.0048798900000000 ] - [ 0.0012497200000000, -0.0005564800000000, 0.0000104700000000 ] - [ 0.0007641600000000, 0.0019101400000000, -0.0048004600000000 ] - [ 0.0007669200000000, -0.0005874000000000, 0.0001551400000000 ] - [ 0.0010300900000000, 0.0008488300000000, 0.0000692300000000 ] - [ 0.0010227900000000, 0.0008010300000000, 0.0000718400000000 ] - [ 0.0012918000000000, -0.0002011900000000, -0.0000637800000000 ] - [ 0.0008853500000000, -0.0002229500000000, -0.0002865100000000 ] - [ 0.0007628500000000, -0.0002028300000000, 0.0002146000000000 ] - [ 0.0011674200000000, -0.0002240900000000, 0.0004344500000000 ] - [ 0.0010319900000000, 0.0003903600000000, 0.0000739400000000 ] - [ 0.0010231400000000, 0.0004533400000000, 0.0000751100000000 ] - [ -0.0016527000000000, 0.0003058900000000, 0.0014642300000000 ] - [ 0.0009318000000000, -0.0003551600000000, -0.0003783000000000 ] - [ 0.0029735900000000, 0.0002887400000000, -0.0025196800000000 ] - [ 0.0002818200000000, -0.0003535300000000, -0.0006520700000000 ] - [ 0.0006291100000000, 0.0007573600000000, -0.0005164200000000 ] - [ 0.0006299500000000, 0.0008683200000000, -0.0005171300000000 ] - [ 0.0008586400000000, -0.0003518600000000, -0.0007580500000000 ] - [ 0.0005205400000000, -0.0001676000000000, -0.0006489400000000 ] - [ 0.0004027100000000, -0.0003510500000000, -0.0002715900000000 ] - [ 0.0007357500000000, -0.0001721800000000, -0.0003813200000000 ] - [ 0.0006214300000000, 0.0007398600000000, -0.0005128500000000 ] - [ 0.0006336100000000, 0.0003629900000000, -0.0005156700000000 ] - [ -0.0038598700000000, 0.0021446500000000, -0.0037230600000000 ] - [ 0.0004012800000000, -0.0003321400000000, -0.0007709800000000 ] - [ 0.0013379700000000, 0.0021618400000000, 0.0050556100000000 ] - [ -0.0030003900000000, -0.0003345600000000, 0.0020756100000000 ] - [ -0.0012797700000000, 0.0005743800000000, 0.0006439100000000 ] - [ -0.0012821100000000, 0.0004573600000000, 0.0006432400000000 ] - [ -0.0014483100000000, -0.0001237600000000, 0.0009185000000000 ] - [ -0.0011973700000000, -0.0001532400000000, 0.0008364400000000 ] - [ -0.0011118000000000, -0.0001343700000000, 0.0003788100000000 ] - [ -0.0013665500000000, -0.0001546600000000, 0.0004507200000000 ] - [ -0.0012806100000000, 0.0002791300000000, 0.0006439000000000 ] - [ -0.0012813200000000, 0.0003175100000000, 0.0006438700000000 ] - [ 0.0012835700000000, -0.0004138500000000, -0.0006436600000000 ] - [ 0.0012785800000000, -0.0001468100000000, -0.0006382800000000 ] - [ 0.0012891700000000, 0.0003028200000000, -0.0010812700000000 ] - [ 0.0012919400000000, 0.0000729800000000, -0.0007621900000000 ] - [ 0.0012730800000000, 0.0003052300000000, -0.0002045600000000 ] - [ 0.0012720500000000, 0.0000754300000000, -0.0005231300000000 ] - [ 0.0012872100000000, -0.0026052600000000, -0.0006430100000000 ] - [ 0.0012747200000000, -0.0006364300000000, -0.0006577200000000 ] - [ 0.0012632600000000, 0.0013853100000000, 0.0007206100000000 ] - [ 0.0014583400000000, 0.0002943100000000, -0.0006031300000000 ] - [ 0.0013042900000000, 0.0013739900000000, -0.0019938900000000 ] - [ 0.0011017200000000, 0.0003008300000000, -0.0006944800000000 ]- atom: 49 displacement: [ -0.0018365610605317, 0.0000000000000000, 0.0098299055677529 ] forces: - [ -0.0043128500000000, -0.0028285200000000, 0.0095846000000000 ] - [ 0.0025454000000000, -0.0064676500000000, 0.0039561500000000 ] - [ -0.0043128500000000, 0.0028285200000000, 0.0095846000000000 ] - [ 0.0025454000000000, 0.0064676500000000, 0.0039561500000000 ] - [ -0.0012214300000000, 0.0000000000000000, 0.0016891500000000 ] - [ -0.0009152900000000, 0.0000000000000000, 0.0013672000000000 ] - [ -0.0009625800000000, -0.0001055800000000, -0.0005760700000000 ] - [ -0.0009794600000000, -0.0000662500000000, -0.0002479600000000 ] - [ -0.0009625800000000, 0.0001055800000000, -0.0005760700000000 ] - [ -0.0009794600000000, 0.0000662500000000, -0.0002479600000000 ] - [ -0.0009408600000000, 0.0000000000000000, -0.0001223800000000 ] - [ -0.0010444800000000, 0.0000000000000000, 0.0000432400000000 ] - [ 0.0033022500000000, 0.0000000000000000, -0.0077727100000000 ] - [ -0.0006863700000000, 0.0000000000000000, -0.0014531400000000 ] - [ 0.0014562900000000, 0.0014081800000000, -0.0006972900000000 ] - [ 0.0005399600000000, 0.0010884700000000, -0.0003914700000000 ] - [ 0.0014562900000000, -0.0014081800000000, -0.0006972900000000 ] - [ 0.0005399600000000, -0.0010884700000000, -0.0003914700000000 ] - [ -0.0005234500000000, 0.0000000000000000, -0.0026881100000000 ] - [ 0.0031234800000000, 0.0000000000000000, -0.0018683300000000 ] - [ 0.0008251200000000, -0.0007646100000000, -0.0017752400000000 ] - [ 0.0014047700000000, -0.0003066600000000, -0.0011952000000000 ] - [ 0.0008251200000000, 0.0007646100000000, -0.0017752400000000 ] - [ 0.0014047700000000, 0.0003066600000000, -0.0011952000000000 ] - [ -0.0060009900000000, 0.0001881300000000, 0.0009928500000000 ] - [ -0.0012822400000000, 0.0002065900000000, 0.0005973700000000 ] - [ -0.0060009900000000, -0.0001881300000000, 0.0009928500000000 ] - [ -0.0012822400000000, -0.0002065900000000, 0.0005973700000000 ] - [ -0.0032064400000000, 0.0000000000000000, 0.0006446200000000 ] - [ -0.0028299700000000, 0.0000000000000000, 0.0005907600000000 ] - [ -0.0025670200000000, 0.0001844800000000, 0.0002891800000000 ] - [ -0.0030522700000000, -0.0000707200000000, 0.0006836900000000 ] - [ -0.0025670200000000, -0.0001844800000000, 0.0002891800000000 ] - [ -0.0030522700000000, 0.0000707200000000, 0.0006836900000000 ] - [ -0.0025922200000000, 0.0000000000000000, 0.0004886100000000 ] - [ -0.0029948700000000, 0.0000000000000000, 0.0006136400000000 ] - [ -0.1967202000000000, 0.0000000000000000, 0.0690972000000000 ] - [ 0.0066936900000000, 0.0000000000000000, -0.0014958400000000 ] - [ 0.0009703600000000, 0.0001423600000000, -0.0000997000000000 ] - [ 0.0055076100000000, 0.0001599900000000, -0.0010241300000000 ] - [ 0.0009703600000000, -0.0001423600000000, -0.0000997000000000 ] - [ 0.0055076100000000, -0.0001599900000000, -0.0010241300000000 ] - [ 0.0031329100000000, 0.0000000000000000, -0.0007039800000000 ] - [ 0.0032638800000000, 0.0000000000000000, -0.0006607100000000 ] - [ 0.0031297900000000, -0.0000024000000000, -0.0006807800000000 ] - [ 0.0030910800000000, 0.0000037200000000, -0.0006597500000000 ] - [ 0.0031297900000000, 0.0000024000000000, -0.0006807800000000 ] - [ 0.0030910800000000, -0.0000037200000000, -0.0006597500000000 ] - [ 0.2426986600000000, 0.0000000000000000, -0.0796528900000000 ] - [ -0.0040795400000000, 0.0000000000000000, 0.0007950500000000 ] - [ 0.0010343400000000, 0.0009295900000000, -0.0003929500000000 ] - [ -0.0026413200000000, -0.0009741900000000, 0.0008382900000000 ] - [ 0.0010343400000000, -0.0009295900000000, -0.0003929500000000 ] - [ -0.0026413200000000, 0.0009741900000000, 0.0008382900000000 ] - [ -0.0008066000000000, 0.0000000000000000, 0.0009117600000000 ] - [ -0.0008419500000000, 0.0000000000000000, 0.0007633900000000 ] - [ -0.0007890700000000, 0.0000041900000000, 0.0008081700000000 ] - [ -0.0007404500000000, -0.0000244300000000, 0.0007130100000000 ] - [ -0.0007890700000000, -0.0000041900000000, 0.0008081700000000 ] - [ -0.0007404500000000, 0.0000244300000000, 0.0007130100000000 ] - [ -0.0404069300000000, 0.0000000000000000, -0.0149680400000000 ] - [ -0.0048905700000000, 0.0000000000000000, -0.0017120200000000 ] - [ 0.0002498600000000, -0.0007542000000000, -0.0005953400000000 ] - [ -0.0036123600000000, 0.0018997900000000, -0.0015059600000000 ] - [ 0.0002498600000000, 0.0007542000000000, -0.0005953400000000 ] - [ -0.0036123600000000, -0.0018997900000000, -0.0015059600000000 ] - [ -0.0010991800000000, 0.0000000000000000, 0.0004793600000000 ] - [ -0.0011696200000000, 0.0000000000000000, 0.0005008800000000 ] - [ -0.0010851000000000, -0.0000129100000000, 0.0003786700000000 ] - [ -0.0010911800000000, 0.0000133800000000, 0.0002844500000000 ] - [ -0.0010851000000000, 0.0000129100000000, 0.0003786700000000 ] - [ -0.0010911800000000, -0.0000133800000000, 0.0002844500000000 ] - [ 0.0040068400000000, 0.0029641500000000, 0.0002974800000000 ] - [ -0.0003816900000000, 0.0009143200000000, 0.0005052600000000 ] - [ 0.0040068400000000, -0.0029641500000000, 0.0002974800000000 ] - [ -0.0003816900000000, -0.0009143200000000, 0.0005052600000000 ] - [ 0.0011458200000000, 0.0000000000000000, -0.0003473400000000 ] - [ 0.0008054000000000, 0.0000000000000000, -0.0003158300000000 ] - [ 0.0007075800000000, -0.0003375600000000, 0.0007027100000000 ] - [ 0.0012359800000000, -0.0000332200000000, 0.0005236200000000 ] - [ 0.0007075800000000, 0.0003375600000000, 0.0007027100000000 ] - [ 0.0012359800000000, 0.0000332200000000, 0.0005236200000000 ] - [ 0.0008462400000000, 0.0000000000000000, 0.0004076900000000 ] - [ 0.0011829900000000, 0.0000000000000000, 0.0003424300000000 ] - [ 0.0018145300000000, 0.0023650800000000, 0.0006162700000000 ] - [ -0.0004093000000000, 0.0000735100000000, -0.0005638000000000 ] - [ 0.0018145300000000, -0.0023650800000000, 0.0006162700000000 ] - [ -0.0004093000000000, -0.0000735100000000, -0.0005638000000000 ] - [ 0.0009006500000000, 0.0000000000000000, -0.0006865600000000 ] - [ 0.0006663100000000, 0.0000000000000000, -0.0007890400000000 ] - [ 0.0004398900000000, -0.0002816600000000, -0.0000991900000000 ] - [ 0.0005375400000000, -0.0001113300000000, -0.0004579700000000 ] - [ 0.0004398900000000, 0.0002816600000000, -0.0000991900000000 ] - [ 0.0005375400000000, 0.0001113300000000, -0.0004579700000000 ] - [ 0.0003539200000000, 0.0000000000000000, -0.0002915800000000 ] - [ 0.0005896200000000, 0.0000000000000000, -0.0004506700000000 ] - [ 0.0015376000000000, -0.0030806100000000, 0.0034303800000000 ] - [ -0.0022407900000000, -0.0000778100000000, 0.0006741900000000 ] - [ 0.0015376000000000, 0.0030806100000000, 0.0034303800000000 ] - [ -0.0022407900000000, 0.0000778100000000, 0.0006741900000000 ] - [ -0.0011668000000000, 0.0000000000000000, 0.0004949300000000 ] - [ -0.0013877000000000, 0.0000000000000000, 0.0005445400000000 ] - [ -0.0013455500000000, 0.0002844800000000, 0.0012342800000000 ] - [ -0.0012574100000000, 0.0000817700000000, 0.0009927600000000 ] - [ -0.0013455500000000, -0.0002844800000000, 0.0012342800000000 ] - [ -0.0012574100000000, -0.0000817700000000, 0.0009927600000000 ] - [ -0.0012959100000000, 0.0000000000000000, 0.0008961900000000 ] - [ -0.0012652800000000, 0.0000000000000000, 0.0008643200000000 ] - [ 0.0014545400000000, 0.0000000000000000, 0.0000858700000000 ] - [ 0.0010711400000000, 0.0000000000000000, -0.0001909600000000 ] - [ 0.0013250600000000, -0.0001900100000000, -0.0002196800000000 ] - [ 0.0012415100000000, -0.0000604400000000, -0.0004166400000000 ] - [ 0.0013250600000000, 0.0001900100000000, -0.0002196800000000 ] - [ 0.0012415100000000, 0.0000604400000000, -0.0004166400000000 ] - [ -0.0033973200000000, 0.0000000000000000, 0.0062992700000000 ] - [ 0.0009719400000000, 0.0000000000000000, -0.0020006300000000 ] - [ 0.0012406000000000, 0.0004970100000000, -0.0003144200000000 ] - [ 0.0015496900000000, -0.0001072300000000, -0.0010645200000000 ] - [ 0.0012406000000000, -0.0004970100000000, -0.0003144200000000 ] - [ 0.0015496900000000, 0.0001072300000000, -0.0010645200000000 ]- atom: 49 displacement: [ 0.0018365610605317, 0.0000000000000000, -0.0098299055677529 ] forces: - [ 0.0022575800000000, 0.0027761500000000, -0.0081915300000000 ] - [ -0.0045475600000000, 0.0064042600000000, -0.0024675400000000 ] - [ 0.0022575800000000, -0.0027761500000000, -0.0081915300000000 ] - [ -0.0045475600000000, -0.0064042600000000, -0.0024675400000000 ] - [ -0.0008184000000000, 0.0000000000000000, -0.0002300800000000 ] - [ -0.0011280600000000, 0.0000000000000000, 0.0000949400000000 ] - [ -0.0010762100000000, 0.0001040400000000, 0.0020296400000000 ] - [ -0.0010555900000000, 0.0000655100000000, 0.0017055400000000 ] - [ -0.0010762100000000, -0.0001040400000000, 0.0020296400000000 ] - [ -0.0010555900000000, -0.0000655100000000, 0.0017055400000000 ] - [ -0.0010966500000000, 0.0000000000000000, 0.0015865500000000 ] - [ -0.0009964200000000, 0.0000000000000000, 0.0014131500000000 ] - [ -0.0013109800000000, 0.0000000000000000, 0.0062560900000000 ] - [ 0.0027497900000000, 0.0000000000000000, 0.0000005800000000 ] - [ 0.0005737200000000, -0.0014104100000000, -0.0007654400000000 ] - [ 0.0015032800000000, -0.0010919900000000, -0.0010647300000000 ] - [ 0.0005737200000000, 0.0014104100000000, -0.0007654400000000 ] - [ 0.0015032800000000, 0.0010919900000000, -0.0010647300000000 ] - [ 0.0025600700000000, 0.0000000000000000, 0.0012287700000000 ] - [ -0.0010699300000000, 0.0000000000000000, 0.0004081500000000 ] - [ 0.0012159700000000, 0.0007689500000000, 0.0003194700000000 ] - [ 0.0006319700000000, 0.0003030800000000, -0.0002589900000000 ] - [ 0.0012159700000000, -0.0007689500000000, 0.0003194700000000 ] - [ 0.0006319700000000, -0.0003030800000000, -0.0002589900000000 ] - [ 0.0001197800000000, -0.0001945100000000, 0.0002027400000000 ] - [ -0.0045381500000000, -0.0002032200000000, 0.0006023300000000 ] - [ 0.0001197800000000, 0.0001945100000000, 0.0002027400000000 ] - [ -0.0045381500000000, 0.0002032200000000, 0.0006023300000000 ] - [ -0.0026569300000000, 0.0000000000000000, 0.0005588400000000 ] - [ -0.0030208800000000, 0.0000000000000000, 0.0006108300000000 ] - [ -0.0032860100000000, -0.0001825500000000, 0.0009107200000000 ] - [ -0.0028044100000000, 0.0000702800000000, 0.0005191400000000 ] - [ -0.0032860100000000, 0.0001825500000000, 0.0009107200000000 ] - [ -0.0028044100000000, -0.0000702800000000, 0.0005191400000000 ] - [ -0.0032626300000000, 0.0000000000000000, 0.0007136500000000 ] - [ -0.0028591400000000, 0.0000000000000000, 0.0005888200000000 ] - [ 0.2026461300000000, 0.0000000000000000, -0.0675392500000000 ] - [ -0.0008089400000000, 0.0000000000000000, 0.0002886400000000 ] - [ 0.0048597700000000, -0.0001423100000000, -0.0010996000000000 ] - [ 0.0003649400000000, -0.0001605200000000, -0.0001808100000000 ] - [ 0.0048597700000000, 0.0001423100000000, -0.0010996000000000 ] - [ 0.0003649400000000, 0.0001605200000000, -0.0001808100000000 ] - [ 0.0027246400000000, 0.0000000000000000, -0.0004990500000000 ] - [ 0.0025936700000000, 0.0000000000000000, -0.0005416900000000 ] - [ 0.0027241300000000, 0.0000026600000000, -0.0005218500000000 ] - [ 0.0027628100000000, -0.0000043900000000, -0.0005437100000000 ] - [ 0.0027241300000000, -0.0000026600000000, -0.0005218500000000 ] - [ 0.0027628100000000, 0.0000043900000000, -0.0005437100000000 ] - [ -0.2438858300000000, 0.0000000000000000, 0.0775810900000000 ] - [ 0.0028076400000000, 0.0000000000000000, 0.0002456900000000 ] - [ -0.0022710400000000, -0.0009264900000000, 0.0014302800000000 ] - [ 0.0013897600000000, 0.0009651200000000, 0.0002032000000000 ] - [ -0.0022710400000000, 0.0009264900000000, 0.0014302800000000 ] - [ 0.0013897600000000, -0.0009651200000000, 0.0002032000000000 ] - [ -0.0004315900000000, 0.0000000000000000, 0.0001280000000000 ] - [ -0.0003988000000000, 0.0000000000000000, 0.0002768800000000 ] - [ -0.0004517100000000, -0.0000045300000000, 0.0002319300000000 ] - [ -0.0004967100000000, 0.0000241800000000, 0.0003252400000000 ] - [ -0.0004517100000000, 0.0000045300000000, 0.0002319300000000 ] - [ -0.0004967100000000, -0.0000241800000000, 0.0003252400000000 ] - [ 0.0382898600000000, 0.0000000000000000, 0.0152241800000000 ] - [ 0.0028032000000000, 0.0000000000000000, 0.0015676400000000 ] - [ -0.0023087700000000, 0.0007490600000000, 0.0004568400000000 ] - [ 0.0015353500000000, -0.0018930300000000, 0.0013628800000000 ] - [ -0.0023087700000000, -0.0007490600000000, 0.0004568400000000 ] - [ 0.0015353500000000, 0.0018930300000000, 0.0013628800000000 ] - [ -0.0009622200000000, 0.0000000000000000, -0.0006181400000000 ] - [ -0.0008968700000000, 0.0000000000000000, -0.0006397000000000 ] - [ -0.0009778700000000, 0.0000131400000000, -0.0005170500000000 ] - [ -0.0009775300000000, -0.0000135300000000, -0.0004234700000000 ] - [ -0.0009778700000000, -0.0000131400000000, -0.0005170500000000 ] - [ -0.0009775300000000, 0.0000135300000000, -0.0004234700000000 ] - [ -0.0019511500000000, -0.0030058700000000, -0.0001827500000000 ] - [ 0.0024275100000000, -0.0008984400000000, -0.0003570700000000 ] - [ -0.0019511500000000, 0.0030058700000000, -0.0001827500000000 ] - [ 0.0024275100000000, 0.0008984400000000, -0.0003570700000000 ] - [ 0.0009190900000000, 0.0000000000000000, 0.0004874200000000 ] - [ 0.0012584700000000, 0.0000000000000000, 0.0004561800000000 ] - [ 0.0013582800000000, 0.0003344500000000, -0.0005610900000000 ] - [ 0.0008299400000000, 0.0000336600000000, -0.0003837900000000 ] - [ 0.0013582800000000, -0.0003344500000000, -0.0005610900000000 ] - [ 0.0008299400000000, -0.0000336600000000, -0.0003837900000000 ] - [ 0.0012210200000000, 0.0000000000000000, -0.0002686700000000 ] - [ 0.0008828200000000, 0.0000000000000000, -0.0002025300000000 ] - [ -0.0005345800000000, -0.0024010200000000, -0.0016786200000000 ] - [ 0.0016284700000000, -0.0000748900000000, -0.0004731300000000 ] - [ -0.0005345800000000, 0.0024010200000000, -0.0016786200000000 ] - [ 0.0016284700000000, 0.0000748900000000, -0.0004731300000000 ] - [ 0.0003371600000000, 0.0000000000000000, -0.0003524100000000 ] - [ 0.0005718800000000, 0.0000000000000000, -0.0002487900000000 ] - [ 0.0008027300000000, 0.0002811700000000, -0.0009402000000000 ] - [ 0.0006998800000000, 0.0001104700000000, -0.0005825000000000 ] - [ 0.0008027300000000, -0.0002811700000000, -0.0009402000000000 ] - [ 0.0006998800000000, -0.0001104700000000, -0.0005825000000000 ] - [ 0.0008768200000000, 0.0000000000000000, -0.0007462500000000 ] - [ 0.0006520400000000, 0.0000000000000000, -0.0005891700000000 ] - [ -0.0040604600000000, 0.0030384400000000, -0.0020991900000000 ] - [ -0.0003212300000000, 0.0000774400000000, 0.0006220900000000 ] - [ -0.0040604600000000, -0.0030384400000000, -0.0020991900000000 ] - [ -0.0003212300000000, -0.0000774400000000, 0.0006220900000000 ] - [ -0.0013924300000000, 0.0000000000000000, 0.0008028900000000 ] - [ -0.0011731400000000, 0.0000000000000000, 0.0007535500000000 ] - [ -0.0012121700000000, -0.0002804900000000, 0.0000683300000000 ] - [ -0.0013056200000000, -0.0000829300000000, 0.0003070200000000 ] - [ -0.0012121700000000, 0.0002804900000000, 0.0000683300000000 ] - [ -0.0013056200000000, 0.0000829300000000, 0.0003070200000000 ] - [ -0.0012641700000000, 0.0000000000000000, 0.0004017200000000 ] - [ -0.0012951400000000, 0.0000000000000000, 0.0004354300000000 ] - [ 0.0011075100000000, 0.0000000000000000, -0.0013888200000000 ] - [ 0.0014852900000000, 0.0000000000000000, -0.0011043900000000 ] - [ 0.0012365800000000, 0.0001896600000000, -0.0010799400000000 ] - [ 0.0013180100000000, 0.0000592300000000, -0.0008824400000000 ] - [ 0.0012365800000000, -0.0001896600000000, -0.0010799400000000 ] - [ 0.0013180100000000, -0.0000592300000000, -0.0008824400000000 ] - [ 0.0058679600000000, 0.0000000000000000, -0.0074722400000000 ] - [ 0.0015836800000000, 0.0000000000000000, 0.0006915000000000 ] - [ 0.0013208500000000, -0.0004965600000000, -0.0009846200000000 ] - [ 0.0010106600000000, 0.0001045200000000, -0.0002373500000000 ] - [ 0.0013208500000000, 0.0004965600000000, -0.0009846200000000 ] - [ 0.0010106600000000, -0.0001045200000000, -0.0002373500000000 ]- atom: 61 displacement: [ 0.0099999789893895, 0.0000000000000000, -0.0000204990674877 ] forces: - [ -0.0153316400000000, -0.0200088000000000, 0.0045296700000000 ] - [ 0.0010956600000000, 0.0040931300000000, 0.0018634200000000 ] - [ -0.0153316400000000, 0.0200088000000000, 0.0045296700000000 ] - [ 0.0010956600000000, -0.0040931300000000, 0.0018634200000000 ] - [ -0.0014003000000000, 0.0000000000000000, 0.0002825100000000 ] - [ -0.0006096200000000, 0.0000000000000000, 0.0010227400000000 ] - [ -0.0009567200000000, -0.0000276300000000, 0.0008561000000000 ] - [ -0.0011281000000000, 0.0001570300000000, 0.0012479200000000 ] - [ -0.0009567200000000, 0.0000276300000000, 0.0008561000000000 ] - [ -0.0011281000000000, -0.0001570300000000, 0.0012479200000000 ] - [ -0.0010535900000000, 0.0000000000000000, 0.0006649300000000 ] - [ -0.0009917700000000, 0.0000000000000000, 0.0009525400000000 ] - [ 0.0085580500000000, 0.0000000000000000, 0.0056372900000000 ] - [ -0.0042795400000000, 0.0000000000000000, -0.0030803700000000 ] - [ 0.0029528200000000, -0.0006092700000000, -0.0004255000000000 ] - [ -0.0010368600000000, 0.0004223400000000, -0.0009252300000000 ] - [ 0.0029528200000000, 0.0006092700000000, -0.0004255000000000 ] - [ -0.0010368600000000, -0.0004223400000000, -0.0009252300000000 ] - [ 0.0036572300000000, 0.0000000000000000, 0.0002835800000000 ] - [ -0.0019730900000000, 0.0000000000000000, -0.0004996400000000 ] - [ 0.0018538500000000, 0.0004867200000000, -0.0003139900000000 ] - [ 0.0001375000000000, 0.0000992600000000, -0.0007769800000000 ] - [ 0.0018538500000000, -0.0004867200000000, -0.0003139900000000 ] - [ 0.0001375000000000, -0.0000992600000000, -0.0007769800000000 ] - [ 0.0019638300000000, -0.0027551200000000, -0.0029205900000000 ] - [ -0.0098733300000000, -0.0007008500000000, 0.0008196100000000 ] - [ 0.0019638300000000, 0.0027551200000000, -0.0029205900000000 ] - [ -0.0098733300000000, 0.0007008500000000, 0.0008196100000000 ] - [ -0.0026082000000000, 0.0000000000000000, 0.0005581600000000 ] - [ -0.0033632600000000, 0.0000000000000000, 0.0006395300000000 ] - [ -0.0031737200000000, -0.0001853600000000, 0.0009371000000000 ] - [ -0.0026419100000000, 0.0001333600000000, 0.0002991400000000 ] - [ -0.0031737200000000, 0.0001853600000000, 0.0009371000000000 ] - [ -0.0026419100000000, -0.0001333600000000, 0.0002991400000000 ] - [ -0.0031113300000000, 0.0000000000000000, 0.0007198900000000 ] - [ -0.0027738800000000, 0.0000000000000000, 0.0004685500000000 ] - [ 0.5643896600000000, 0.0000000000000000, -0.0676997300000000 ] - [ -0.0098586400000000, 0.0000000000000000, 0.0021514900000000 ] - [ 0.0081194400000000, 0.0002255200000000, -0.0012847300000000 ] - [ -0.0034103700000000, 0.0000917600000000, 0.0000794800000000 ] - [ 0.0081194400000000, -0.0002255200000000, -0.0012847300000000 ] - [ -0.0034103700000000, -0.0000917600000000, 0.0000794800000000 ] - [ 0.0032600100000000, 0.0000000000000000, -0.0005437700000000 ] - [ 0.0024102100000000, 0.0000000000000000, -0.0005901100000000 ] - [ 0.0031530000000000, 0.0000010300000000, -0.0005781500000000 ] - [ 0.0026201500000000, -0.0000015700000000, -0.0005817400000000 ] - [ 0.0031530000000000, -0.0000010300000000, -0.0005781500000000 ] - [ 0.0026201500000000, 0.0000015700000000, -0.0005817400000000 ] - [ 0.1029853100000000, 0.0000000000000000, -0.0197395500000000 ] - [ 0.0173017100000000, 0.0000000000000000, -0.0000251600000000 ] - [ -0.0042197300000000, -0.0021950600000000, 0.0011427200000000 ] - [ 0.0049384800000000, 0.0035449600000000, -0.0010534200000000 ] - [ -0.0042197300000000, 0.0021950600000000, 0.0011427200000000 ] - [ 0.0049384800000000, -0.0035449600000000, -0.0010534200000000 ] - [ -0.0008446900000000, 0.0000000000000000, 0.0004114400000000 ] - [ -0.0002615100000000, 0.0000000000000000, 0.0004509500000000 ] - [ -0.0007833600000000, 0.0000254400000000, 0.0004364700000000 ] - [ -0.0003892300000000, 0.0000259100000000, 0.0005059200000000 ] - [ -0.0007833600000000, -0.0000254400000000, 0.0004364700000000 ] - [ -0.0003892300000000, -0.0000259100000000, 0.0005059200000000 ] - [ -0.6777838700000000, 0.0000000000000000, 0.0728866700000000 ] - [ 0.0119726900000000, 0.0000000000000000, 0.0000436600000000 ] - [ -0.0049330700000000, 0.0018887600000000, -0.0004727700000000 ] - [ 0.0041955600000000, -0.0023258100000000, 0.0008185700000000 ] - [ -0.0049330700000000, -0.0018887600000000, -0.0004727700000000 ] - [ 0.0041955600000000, 0.0023258100000000, 0.0008185700000000 ] - [ -0.0013033100000000, 0.0000000000000000, -0.0003123700000000 ] - [ -0.0006764700000000, 0.0000000000000000, -0.0001723200000000 ] - [ -0.0012460500000000, 0.0000328900000000, -0.0002376600000000 ] - [ -0.0007925200000000, 0.0000003600000000, -0.0000707000000000 ] - [ -0.0012460500000000, -0.0000328900000000, -0.0002376600000000 ] - [ -0.0007925200000000, -0.0000003600000000, -0.0000707000000000 ] - [ 0.0019035400000000, 0.0043175400000000, 0.0051848600000000 ] - [ 0.0063286900000000, -0.0039114200000000, -0.0044644300000000 ] - [ 0.0019035400000000, -0.0043175400000000, 0.0051848600000000 ] - [ 0.0063286900000000, 0.0039114200000000, -0.0044644300000000 ] - [ 0.0008612300000000, 0.0000000000000000, 0.0001588300000000 ] - [ 0.0013307200000000, 0.0000000000000000, -0.0000893200000000 ] - [ 0.0013584000000000, 0.0002438000000000, -0.0002517800000000 ] - [ 0.0007258200000000, -0.0000678300000000, 0.0000238000000000 ] - [ 0.0013584000000000, -0.0002438000000000, -0.0002517800000000 ] - [ 0.0007258200000000, 0.0000678300000000, 0.0000238000000000 ] - [ 0.0011850300000000, 0.0000000000000000, -0.0000300900000000 ] - [ 0.0008543000000000, 0.0000000000000000, 0.0001061700000000 ] - [ -0.0041655200000000, 0.0002945000000000, 0.0016198300000000 ] - [ 0.0056063300000000, 0.0002406400000000, -0.0010167100000000 ] - [ -0.0041655200000000, -0.0002945000000000, 0.0016198300000000 ] - [ 0.0056063300000000, -0.0002406400000000, -0.0010167100000000 ] - [ 0.0002615600000000, 0.0000000000000000, -0.0004736400000000 ] - [ 0.0011529300000000, 0.0000000000000000, -0.0006530700000000 ] - [ 0.0006033800000000, 0.0002609800000000, -0.0008566100000000 ] - [ 0.0007044100000000, -0.0001388400000000, -0.0002971100000000 ] - [ 0.0006033800000000, -0.0002609800000000, -0.0008566100000000 ] - [ 0.0007044100000000, 0.0001388400000000, -0.0002971100000000 ] - [ 0.0006664200000000, 0.0000000000000000, -0.0007008000000000 ] - [ 0.0006462100000000, 0.0000000000000000, -0.0003619400000000 ] - [ -0.0037393200000000, 0.0002817000000000, 0.0005678900000000 ] - [ 0.0012204500000000, 0.0000127100000000, 0.0006611200000000 ] - [ -0.0037393200000000, -0.0002817000000000, 0.0005678900000000 ] - [ 0.0012204500000000, -0.0000127100000000, 0.0006611200000000 ] - [ -0.0016149100000000, 0.0000000000000000, 0.0006434400000000 ] - [ -0.0009540900000000, 0.0000000000000000, 0.0007780200000000 ] - [ -0.0015283200000000, -0.0007286600000000, 0.0000690900000000 ] - [ -0.0009902600000000, -0.0000325600000000, 0.0006978700000000 ] - [ -0.0015283200000000, 0.0007286600000000, 0.0000690900000000 ] - [ -0.0009902600000000, 0.0000325600000000, 0.0006978700000000 ] - [ -0.0013779600000000, 0.0000000000000000, 0.0006169800000000 ] - [ -0.0011867500000000, 0.0000000000000000, 0.0007070300000000 ] - [ 0.0007932600000000, 0.0000000000000000, -0.0003662300000000 ] - [ 0.0017397800000000, 0.0000000000000000, -0.0012650600000000 ] - [ 0.0012100000000000, -0.0001092800000000, -0.0004564900000000 ] - [ 0.0013793600000000, 0.0001591800000000, -0.0008368200000000 ] - [ 0.0012100000000000, 0.0001092800000000, -0.0004564900000000 ] - [ 0.0013793600000000, -0.0001591800000000, -0.0008368200000000 ] - [ 0.0036184700000000, 0.0000000000000000, -0.0048265300000000 ] - [ 0.0024374100000000, 0.0000000000000000, 0.0036490300000000 ] - [ 0.0013669400000000, -0.0008164400000000, -0.0014373900000000 ] - [ 0.0008747100000000, 0.0010483900000000, 0.0006963800000000 ] - [ 0.0013669400000000, 0.0008164400000000, -0.0014373900000000 ] - [ 0.0008747100000000, -0.0010483900000000, 0.0006963800000000 ]- atom: 61 displacement: [ -0.0099999789893895, 0.0000000000000000, 0.0000204990674877 ] forces: - [ 0.0134167200000000, 0.0202506200000000, -0.0030761700000000 ] - [ -0.0028854800000000, -0.0045002500000000, -0.0002147400000000 ] - [ 0.0134167200000000, -0.0202506200000000, -0.0030761700000000 ] - [ -0.0028854800000000, 0.0045002500000000, -0.0002147400000000 ] - [ -0.0006503100000000, 0.0000000000000000, 0.0011913800000000 ] - [ -0.0014311600000000, 0.0000000000000000, 0.0004507200000000 ] - [ -0.0010894600000000, 0.0000268500000000, 0.0005967000000000 ] - [ -0.0009099200000000, -0.0001611100000000, 0.0002091100000000 ] - [ -0.0010894600000000, -0.0000268500000000, 0.0005967000000000 ] - [ -0.0009099200000000, 0.0001611100000000, 0.0002091100000000 ] - [ -0.0009891900000000, 0.0000000000000000, 0.0008009800000000 ] - [ -0.0010533100000000, 0.0000000000000000, 0.0005097200000000 ] - [ -0.0064576000000000, 0.0000000000000000, -0.0072607300000000 ] - [ 0.0063495900000000, 0.0000000000000000, 0.0016526000000000 ] - [ -0.0009022100000000, 0.0006299100000000, -0.0010414200000000 ] - [ 0.0030764500000000, -0.0004162500000000, -0.0005301600000000 ] - [ -0.0009022100000000, -0.0006299100000000, -0.0010414200000000 ] - [ 0.0030764500000000, 0.0004162500000000, -0.0005301600000000 ] - [ -0.0016300000000000, 0.0000000000000000, -0.0017471700000000 ] - [ 0.0040425400000000, 0.0000000000000000, -0.0009851800000000 ] - [ 0.0001882600000000, -0.0004759800000000, -0.0011472800000000 ] - [ 0.0019063500000000, -0.0001064300000000, -0.0006995500000000 ] - [ 0.0001882600000000, 0.0004759800000000, -0.0011472800000000 ] - [ 0.0019063500000000, 0.0001064300000000, -0.0006995500000000 ] - [ -0.0080042600000000, 0.0027989500000000, 0.0041863300000000 ] - [ 0.0040395100000000, 0.0006983100000000, 0.0003739200000000 ] - [ -0.0080042600000000, -0.0027989500000000, 0.0041863300000000 ] - [ 0.0040395100000000, -0.0006983100000000, 0.0003739200000000 ] - [ -0.0032571600000000, 0.0000000000000000, 0.0006421200000000 ] - [ -0.0024840800000000, 0.0000000000000000, 0.0005589900000000 ] - [ -0.0026862300000000, 0.0001878100000000, 0.0002573900000000 ] - [ -0.0032063100000000, -0.0001337500000000, 0.0008991200000000 ] - [ -0.0026862300000000, -0.0001878100000000, 0.0002573900000000 ] - [ -0.0032063100000000, 0.0001337500000000, 0.0008991200000000 ] - [ -0.0027386900000000, 0.0000000000000000, 0.0004764900000000 ] - [ -0.0030813800000000, 0.0000000000000000, 0.0007290200000000 ] - [ -0.6034187200000000, 0.0000000000000000, 0.0736150900000000 ] - [ 0.0158196000000000, 0.0000000000000000, -0.0033724500000000 ] - [ -0.0023131400000000, -0.0002176200000000, 0.0000916600000000 ] - [ 0.0093016500000000, -0.0000897600000000, -0.0012838500000000 ] - [ -0.0023131400000000, 0.0002176200000000, 0.0000916600000000 ] - [ 0.0093016500000000, 0.0000897600000000, -0.0012838500000000 ] - [ 0.0025939600000000, 0.0000000000000000, -0.0006565200000000 ] - [ 0.0034494100000000, 0.0000000000000000, -0.0006088300000000 ] - [ 0.0027043200000000, -0.0000007000000000, -0.0006222100000000 ] - [ 0.0032333900000000, 0.0000013500000000, -0.0006169600000000 ] - [ 0.0027043200000000, 0.0000007000000000, -0.0006222100000000 ] - [ 0.0032333900000000, -0.0000013500000000, -0.0006169600000000 ] - [ -0.1061882700000000, 0.0000000000000000, 0.0211830400000000 ] - [ -0.0185070600000000, 0.0000000000000000, 0.0011000700000000 ] - [ 0.0030175900000000, 0.0022151100000000, -0.0001072100000000 ] - [ -0.0062007200000000, -0.0035551300000000, 0.0020998700000000 ] - [ 0.0030175900000000, -0.0022151100000000, -0.0001072100000000 ] - [ -0.0062007200000000, 0.0035551300000000, 0.0020998700000000 ] - [ -0.0003868800000000, 0.0000000000000000, 0.0006372100000000 ] - [ -0.0009768400000000, 0.0000000000000000, 0.0005967900000000 ] - [ -0.0004521500000000, -0.0000262700000000, 0.0006117700000000 ] - [ -0.0008456100000000, -0.0000266800000000, 0.0005403800000000 ] - [ -0.0004521500000000, 0.0000262700000000, 0.0006117700000000 ] - [ -0.0008456100000000, 0.0000266800000000, 0.0005403800000000 ] - [ 0.7216974400000000, 0.0000000000000000, -0.0807266800000000 ] - [ -0.0141197100000000, 0.0000000000000000, -0.0001986600000000 ] - [ 0.0028948700000000, -0.0019033300000000, 0.0003269900000000 ] - [ -0.0062858100000000, 0.0023499900000000, -0.0009741300000000 ] - [ 0.0028948700000000, 0.0019033300000000, 0.0003269900000000 ] - [ -0.0062858100000000, -0.0023499900000000, -0.0009741300000000 ] - [ -0.0007576200000000, 0.0000000000000000, 0.0001779300000000 ] - [ -0.0013867600000000, 0.0000000000000000, 0.0000396100000000 ] - [ -0.0008133900000000, -0.0000339900000000, 0.0001014300000000 ] - [ -0.0012687200000000, -0.0000007800000000, -0.0000635600000000 ] - [ -0.0008133900000000, 0.0000339900000000, 0.0001014300000000 ] - [ -0.0012687200000000, 0.0000007800000000, -0.0000635600000000 ] - [ 0.0002361200000000, -0.0043588900000000, -0.0051257500000000 ] - [ -0.0042894900000000, 0.0039086400000000, 0.0045713800000000 ] - [ 0.0002361200000000, 0.0043588900000000, -0.0051257500000000 ] - [ -0.0042894900000000, -0.0039086400000000, 0.0045713800000000 ] - [ 0.0012041700000000, 0.0000000000000000, -0.0000264200000000 ] - [ 0.0007243900000000, 0.0000000000000000, 0.0002225300000000 ] - [ 0.0007048100000000, -0.0002470400000000, 0.0003972800000000 ] - [ 0.0013300200000000, 0.0000678600000000, 0.0001166700000000 ] - [ 0.0007048100000000, 0.0002470400000000, 0.0003972800000000 ] - [ 0.0013300200000000, -0.0000678600000000, 0.0001166700000000 ] - [ 0.0008757600000000, 0.0000000000000000, 0.0001730300000000 ] - [ 0.0012051100000000, 0.0000000000000000, 0.0000344400000000 ] - [ 0.0055381700000000, -0.0002302700000000, -0.0026260100000000 ] - [ -0.0043843300000000, -0.0002391700000000, -0.0000289100000000 ] - [ 0.0055381700000000, 0.0002302700000000, -0.0026260100000000 ] - [ -0.0043843300000000, 0.0002391700000000, -0.0000289100000000 ] - [ 0.0009811100000000, 0.0000000000000000, -0.0005747700000000 ] - [ 0.0000737200000000, 0.0000000000000000, -0.0003950400000000 ] - [ 0.0006402100000000, -0.0002638100000000, -0.0001881100000000 ] - [ 0.0005207300000000, 0.0001383100000000, -0.0007453600000000 ] - [ 0.0006402100000000, 0.0002638100000000, -0.0001881100000000 ] - [ 0.0005207300000000, -0.0001383100000000, -0.0007453600000000 ] - [ 0.0005672600000000, 0.0000000000000000, -0.0003408200000000 ] - [ 0.0005850500000000, 0.0000000000000000, -0.0006817200000000 ] - [ 0.0012053600000000, -0.0002522700000000, 0.0006965100000000 ] - [ -0.0038016000000000, -0.0000121200000000, 0.0006484100000000 ] - [ 0.0012053600000000, 0.0002522700000000, 0.0006965100000000 ] - [ -0.0038016000000000, 0.0000121200000000, 0.0006484100000000 ] - [ -0.0009424700000000, 0.0000000000000000, 0.0006605000000000 ] - [ -0.0016072200000000, 0.0000000000000000, 0.0005251200000000 ] - [ -0.0010289700000000, 0.0007430400000000, 0.0012461200000000 ] - [ -0.0015695600000000, 0.0000331000000000, 0.0006052000000000 ] - [ -0.0010289700000000, -0.0007430400000000, 0.0012461200000000 ] - [ -0.0015695600000000, -0.0000331000000000, 0.0006052000000000 ] - [ -0.0011813200000000, 0.0000000000000000, 0.0006868800000000 ] - [ -0.0013724600000000, 0.0000000000000000, 0.0005961500000000 ] - [ 0.0017719900000000, 0.0000000000000000, -0.0009329600000000 ] - [ 0.0008004100000000, 0.0000000000000000, -0.0000281000000000 ] - [ 0.0013519200000000, 0.0001060300000000, -0.0008438700000000 ] - [ 0.0011781100000000, -0.0001605400000000, -0.0004664700000000 ] - [ 0.0013519200000000, -0.0001060300000000, -0.0008438700000000 ] - [ 0.0011781100000000, 0.0001605400000000, -0.0004664700000000 ] - [ -0.0010784200000000, 0.0000000000000000, 0.0035676700000000 ] - [ 0.0001106800000000, 0.0000000000000000, -0.0049471000000000 ] - [ 0.0011957200000000, 0.0008268400000000, 0.0001456300000000 ] - [ 0.0016793100000000, -0.0010430400000000, -0.0019926200000000 ] - [ 0.0011957200000000, -0.0008268400000000, 0.0001456300000000 ] - [ 0.0016793100000000, 0.0010430400000000, -0.0019926200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018116700000000, 0.0011717400000000, 0.0018341200000000 ] - [ -0.0030484600000000, 0.0090575400000000, -0.0032658000000000 ] - [ -0.0003337000000000, 0.0013343300000000, -0.0003460600000000 ] - [ 0.0013700600000000, 0.0094642100000000, 0.0049790200000000 ] - [ -0.0010228400000000, -0.0026417400000000, 0.0007221600000000 ] - [ -0.0010259300000000, -0.0039290500000000, 0.0007263100000000 ] - [ -0.0010023600000000, 0.0002546900000000, 0.0006415900000000 ] - [ -0.0010455200000000, 0.0002537100000000, 0.0006532400000000 ] - [ -0.0010423300000000, 0.0002556300000000, 0.0007975200000000 ] - [ -0.0009948300000000, 0.0002508200000000, 0.0007914900000000 ] - [ -0.0010208100000000, -0.0005176700000000, 0.0007239800000000 ] - [ -0.0010222800000000, -0.0005210100000000, 0.0007198000000000 ] - [ 0.0010422800000000, 0.0095205400000000, -0.0007078000000000 ] - [ 0.0010011400000000, 0.0034146800000000, -0.0007376500000000 ] - [ 0.0010026400000000, -0.0023016100000000, 0.0007771500000000 ] - [ 0.0010047300000000, -0.0016997400000000, 0.0001165800000000 ] - [ 0.0010487200000000, -0.0023041500000000, -0.0022079200000000 ] - [ 0.0010254700000000, -0.0017053800000000, -0.0015593100000000 ] - [ 0.0010316900000000, 0.0019045900000000, -0.0007235100000000 ] - [ 0.0010158300000000, 0.0010957500000000, -0.0007246600000000 ] - [ 0.0012591200000000, -0.0010052000000000, -0.0017957200000000 ] - [ 0.0008230800000000, -0.0005515900000000, -0.0012938000000000 ] - [ 0.0007922900000000, -0.0010088600000000, 0.0003450300000000 ] - [ 0.0012128800000000, -0.0005505500000000, -0.0001572800000000 ] - [ -0.0085272700000000, -0.0003824600000000, 0.0010117100000000 ] - [ 0.0011898600000000, 0.0006616600000000, 0.0009010900000000 ] - [ 0.0027094200000000, -0.0003650100000000, 0.0001634100000000 ] - [ -0.0070738200000000, 0.0006620800000000, 0.0003009500000000 ] - [ -0.0029278400000000, -0.0000213000000000, 0.0006023100000000 ] - [ -0.0029304100000000, -0.0000274100000000, 0.0006024200000000 ] - [ -0.0032632900000000, -0.0000148100000000, 0.0005986700000000 ] - [ -0.0027997800000000, 0.0000336800000000, 0.0006327000000000 ] - [ -0.0025898300000000, -0.0000137500000000, 0.0006074100000000 ] - [ -0.0030570900000000, 0.0000334900000000, 0.0005696000000000 ] - [ -0.0029268600000000, 0.0000176600000000, 0.0006021400000000 ] - [ -0.0029280100000000, -0.0000483700000000, 0.0006012200000000 ] - [ 0.0051535600000000, 0.0555509100000000, -0.0008913800000000 ] - [ 0.0028834400000000, -0.0004097300000000, -0.0005969600000000 ] - [ 0.0056746000000000, -0.0001948100000000, -0.0010380900000000 ] - [ -0.0003249700000000, 0.0004346400000000, -0.0003228000000000 ] - [ 0.0002375600000000, -0.0001923900000000, -0.0001736000000000 ] - [ 0.0061242500000000, 0.0004346900000000, -0.0008725500000000 ] - [ 0.0029311700000000, 0.0000232400000000, -0.0006022300000000 ] - [ 0.0029260300000000, 0.0000270600000000, -0.0006017300000000 ] - [ 0.0030291300000000, -0.0000083000000000, -0.0006059700000000 ] - [ 0.0029539600000000, -0.0000133300000000, -0.0005938700000000 ] - [ 0.0028311100000000, -0.0000086200000000, -0.0005989700000000 ] - [ 0.0029006400000000, -0.0000133300000000, -0.0006103100000000 ] - [ -0.0004228800000000, -0.0246716500000000, 0.0004808200000000 ] - [ -0.0005844300000000, -0.0053494400000000, 0.0005198000000000 ] - [ -0.0024910500000000, 0.0003934200000000, 0.0009493000000000 ] - [ 0.0026420800000000, 0.0037991800000000, -0.0008066000000000 ] - [ 0.0011881100000000, 0.0004102100000000, 0.0001069600000000 ] - [ -0.0038550300000000, 0.0037596800000000, 0.0018376300000000 ] - [ -0.0006345200000000, -0.0002067500000000, 0.0005265500000000 ] - [ -0.0006282200000000, -0.0002055200000000, 0.0005257000000000 ] - [ -0.0006947200000000, 0.0000918800000000, 0.0005286900000000 ] - [ -0.0006612700000000, 0.0001048200000000, 0.0005072300000000 ] - [ -0.0005724800000000, 0.0000927000000000, 0.0005234400000000 ] - [ -0.0006019700000000, 0.0001053700000000, 0.0005452000000000 ] - [ -0.0037967600000000, -0.0697178100000000, -0.0000011400000000 ] - [ -0.0009749200000000, -0.0005512700000000, -0.0000706400000000 ] - [ -0.0029358400000000, 0.0026605400000000, -0.0005516800000000 ] - [ 0.0013421300000000, 0.0000906400000000, 0.0000101300000000 ] - [ 0.0008590800000000, 0.0026337700000000, 0.0004007100000000 ] - [ -0.0033350500000000, 0.0001109900000000, -0.0001472300000000 ] - [ -0.0010154200000000, -0.0001662600000000, -0.0000694800000000 ] - [ -0.0010183700000000, -0.0001843200000000, -0.0000686500000000 ] - [ -0.0010499400000000, 0.0000779700000000, 0.0000575400000000 ] - [ -0.0010155000000000, 0.0000907700000000, -0.0000343600000000 ] - [ -0.0009880600000000, 0.0000790700000000, -0.0001949000000000 ] - [ -0.0010146800000000, 0.0000911100000000, -0.0001032800000000 ] - [ 0.0053564900000000, 0.0002183700000000, -0.0002629800000000 ] - [ -0.0028703700000000, 0.0013687800000000, 0.0040280100000000 ] - [ -0.0033197600000000, 0.0001854700000000, 0.0004389900000000 ] - [ 0.0049375700000000, 0.0013746100000000, -0.0039412900000000 ] - [ 0.0010139300000000, 0.0008048600000000, 0.0000683300000000 ] - [ 0.0010215400000000, 0.0008714600000000, 0.0000667600000000 ] - [ 0.0012628400000000, -0.0001160200000000, -0.0000565100000000 ] - [ 0.0009478000000000, -0.0002102200000000, -0.0001359000000000 ] - [ 0.0007714800000000, -0.0001184500000000, 0.0001974400000000 ] - [ 0.0010884100000000, -0.0002107200000000, 0.0002784400000000 ] - [ 0.0010153400000000, 0.0002351900000000, 0.0000712200000000 ] - [ 0.0010159200000000, 0.0004327300000000, 0.0000713500000000 ] - [ 0.0046622900000000, 0.0019036500000000, 0.0032544700000000 ] - [ -0.0023040700000000, -0.0005707100000000, -0.0001548700000000 ] - [ -0.0034463600000000, 0.0019030500000000, -0.0043319800000000 ] - [ 0.0035920100000000, -0.0005734100000000, -0.0008978500000000 ] - [ 0.0006310900000000, 0.0008491800000000, -0.0005272100000000 ] - [ 0.0006332100000000, 0.0008012200000000, -0.0005268300000000 ] - [ 0.0008898100000000, -0.0002011200000000, -0.0008188900000000 ] - [ 0.0005458100000000, -0.0002226600000000, -0.0005747900000000 ] - [ 0.0003721500000000, -0.0002036400000000, -0.0002315200000000 ] - [ 0.0007171700000000, -0.0002239800000000, -0.0004738000000000 ] - [ 0.0006299000000000, 0.0003913600000000, -0.0005254900000000 ] - [ 0.0006343000000000, 0.0004529200000000, -0.0005242700000000 ] - [ 0.0003205400000000, 0.0007285200000000, -0.0017934900000000 ] - [ -0.0025479500000000, -0.0002037500000000, -0.0002382000000000 ] - [ -0.0029069800000000, 0.0007366600000000, 0.0031312400000000 ] - [ 0.0000211900000000, -0.0002053300000000, 0.0015550000000000 ] - [ -0.0012805000000000, 0.0004719000000000, 0.0006554700000000 ] - [ -0.0012776900000000, 0.0003884300000000, 0.0006553200000000 ] - [ -0.0012656800000000, -0.0003487000000000, 0.0006450800000000 ] - [ -0.0012971300000000, -0.0001549500000000, 0.0008918900000000 ] - [ -0.0012943600000000, -0.0003555600000000, 0.0006704000000000 ] - [ -0.0012594300000000, -0.0001567400000000, 0.0004182400000000 ] - [ -0.0012794500000000, 0.0003358800000000, 0.0006541200000000 ] - [ -0.0012784000000000, 0.0003066900000000, 0.0006547900000000 ] - [ 0.0012800900000000, -0.0002826700000000, -0.0006516100000000 ] - [ 0.0012775100000000, -0.0002865500000000, -0.0006539000000000 ] - [ 0.0012161200000000, 0.0001722100000000, -0.0009331300000000 ] - [ 0.0013248500000000, 0.0001567700000000, -0.0009313100000000 ] - [ 0.0013422900000000, 0.0001743900000000, -0.0003738600000000 ] - [ 0.0012333200000000, 0.0001579200000000, -0.0003786600000000 ] - [ 0.0012884500000000, -0.0005711900000000, -0.0006703100000000 ] - [ 0.0012753600000000, -0.0021035800000000, -0.0006528000000000 ] - [ 0.0011528600000000, 0.0002194000000000, -0.0005951200000000 ] - [ 0.0011763500000000, 0.0012579100000000, 0.0005575700000000 ] - [ 0.0014061600000000, 0.0002256600000000, -0.0007187200000000 ] - [ 0.0013789800000000, 0.0012485100000000, -0.0018542100000000 ]- atom: 61 displacement: [ -0.0018365610605317, 0.0000000000000000, 0.0098299055677529 ] forces: - [ 0.0032895100000000, 0.0062190600000000, 0.0015826100000000 ] - [ -0.0004349800000000, -0.0015293600000000, 0.0100483400000000 ] - [ 0.0032895100000000, -0.0062190600000000, 0.0015826100000000 ] - [ -0.0004349800000000, 0.0015293600000000, 0.0100483400000000 ] - [ -0.0010599400000000, 0.0000000000000000, 0.0016408200000000 ] - [ -0.0009572400000000, 0.0000000000000000, 0.0016673200000000 ] - [ -0.0013871000000000, -0.0002909900000000, -0.0009615900000000 ] - [ -0.0004614500000000, -0.0004219700000000, -0.0012340500000000 ] - [ -0.0013871000000000, 0.0002909900000000, -0.0009615900000000 ] - [ -0.0004614500000000, 0.0004219700000000, -0.0012340500000000 ] - [ -0.0010874100000000, 0.0000000000000000, -0.0002152000000000 ] - [ -0.0008853200000000, 0.0000000000000000, -0.0002692100000000 ] - [ -0.0007463200000000, 0.0000000000000000, 0.0082372700000000 ] - [ 0.0023355200000000, 0.0000000000000000, 0.0011420600000000 ] - [ 0.0008588400000000, 0.0023599600000000, -0.0000327600000000 ] - [ 0.0012828100000000, 0.0012518700000000, -0.0000712800000000 ] - [ 0.0008588400000000, -0.0023599600000000, -0.0000327600000000 ] - [ 0.0012828100000000, -0.0012518700000000, -0.0000712800000000 ] - [ 0.0015839000000000, 0.0000000000000000, -0.0037976700000000 ] - [ 0.0005726100000000, 0.0000000000000000, -0.0023484200000000 ] - [ 0.0010087100000000, -0.0009619300000000, -0.0023557000000000 ] - [ 0.0010405900000000, -0.0003672000000000, -0.0015619700000000 ] - [ 0.0010087100000000, 0.0009619300000000, -0.0023557000000000 ] - [ 0.0010405900000000, 0.0003672000000000, -0.0015619700000000 ] - [ -0.0117122300000000, 0.0009157100000000, 0.0020923100000000 ] - [ 0.0016753400000000, 0.0008955100000000, 0.0004412300000000 ] - [ -0.0117122300000000, -0.0009157100000000, 0.0020923100000000 ] - [ 0.0016753400000000, -0.0008955100000000, 0.0004412300000000 ] - [ -0.0033041200000000, 0.0000000000000000, 0.0006822000000000 ] - [ -0.0028625200000000, 0.0000000000000000, 0.0006608000000000 ] - [ -0.0022967500000000, 0.0000225200000000, 0.0004377200000000 ] - [ -0.0027464500000000, 0.0000707500000000, 0.0004332800000000 ] - [ -0.0022967500000000, -0.0000225200000000, 0.0004377200000000 ] - [ -0.0027464500000000, -0.0000707500000000, 0.0004332800000000 ] - [ -0.0026251200000000, 0.0000000000000000, 0.0004823800000000 ] - [ -0.0028327900000000, 0.0000000000000000, 0.0005481500000000 ] - [ -0.1693459600000000, 0.0000000000000000, 0.0715312100000000 ] - [ 0.0038421300000000, 0.0000000000000000, -0.0010809000000000 ] - [ 0.0020409800000000, 0.0000648900000000, -0.0002904700000000 ] - [ 0.0025704700000000, 0.0003866500000000, -0.0005381200000000 ] - [ 0.0020409800000000, -0.0000648900000000, -0.0002904700000000 ] - [ 0.0025704700000000, -0.0003866500000000, -0.0005381200000000 ] - [ 0.0033543300000000, 0.0000000000000000, -0.0008255700000000 ] - [ 0.0033516000000000, 0.0000000000000000, -0.0006972600000000 ] - [ 0.0032581900000000, 0.0000409900000000, -0.0007651200000000 ] - [ 0.0031418500000000, -0.0000109500000000, -0.0006922300000000 ] - [ 0.0032581900000000, -0.0000409900000000, -0.0007651200000000 ] - [ 0.0031418500000000, 0.0000109500000000, -0.0006922300000000 ] - [ -0.0368882100000000, 0.0000000000000000, -0.0141728200000000 ] - [ -0.0026557000000000, 0.0000000000000000, -0.0007818000000000 ] - [ 0.0001422300000000, 0.0005542600000000, -0.0001027600000000 ] - [ 0.0002540100000000, 0.0010122300000000, -0.0002730400000000 ] - [ 0.0001422300000000, -0.0005542600000000, -0.0001027600000000 ] - [ 0.0002540100000000, -0.0010122300000000, -0.0002730400000000 ] - [ -0.0008612000000000, 0.0000000000000000, 0.0010289700000000 ] - [ -0.0009926700000000, 0.0000000000000000, 0.0010385900000000 ] - [ -0.0007980600000000, -0.0001797800000000, 0.0009384000000000 ] - [ -0.0008236100000000, -0.0000743200000000, 0.0008407700000000 ] - [ -0.0007980600000000, 0.0001797800000000, 0.0009384000000000 ] - [ -0.0008236100000000, 0.0000743200000000, 0.0008407700000000 ] - [ 0.2028818400000000, 0.0000000000000000, -0.0901469900000000 ] - [ -0.0033068300000000, 0.0000000000000000, -0.0011855500000000 ] - [ -0.0007217600000000, 0.0001185200000000, -0.0011641400000000 ] - [ -0.0011189500000000, 0.0003466700000000, -0.0011054000000000 ] - [ -0.0007217600000000, -0.0001185200000000, -0.0011641400000000 ] - [ -0.0011189500000000, -0.0003466700000000, -0.0011054000000000 ] - [ -0.0012278900000000, 0.0000000000000000, 0.0009201300000000 ] - [ -0.0012102700000000, 0.0000000000000000, 0.0006861100000000 ] - [ -0.0011674100000000, -0.0001286000000000, 0.0006274300000000 ] - [ -0.0010887000000000, -0.0000340700000000, 0.0004417800000000 ] - [ -0.0011674100000000, 0.0001286000000000, 0.0006274300000000 ] - [ -0.0010887000000000, 0.0000340700000000, 0.0004417800000000 ] - [ 0.0059322200000000, -0.0011289500000000, -0.0026803900000000 ] - [ -0.0043490200000000, 0.0046051000000000, -0.0002460600000000 ] - [ 0.0059322200000000, 0.0011289500000000, -0.0026803900000000 ] - [ -0.0043490200000000, -0.0046051000000000, -0.0002460600000000 ] - [ 0.0011602700000000, 0.0000000000000000, -0.0005166200000000 ] - [ 0.0008316100000000, 0.0000000000000000, -0.0005377000000000 ] - [ 0.0006651000000000, -0.0001687000000000, 0.0007463300000000 ] - [ 0.0010539700000000, -0.0001918100000000, 0.0009448600000000 ] - [ 0.0006651000000000, 0.0001687000000000, 0.0007463300000000 ] - [ 0.0010539700000000, 0.0001918100000000, 0.0009448600000000 ] - [ 0.0009166600000000, 0.0000000000000000, 0.0005418600000000 ] - [ 0.0011130400000000, 0.0000000000000000, 0.0005442400000000 ] - [ 0.0075936500000000, 0.0046780300000000, 0.0004826500000000 ] - [ -0.0026012900000000, -0.0001139200000000, -0.0004279300000000 ] - [ 0.0075936500000000, -0.0046780300000000, 0.0004826500000000 ] - [ -0.0026012900000000, 0.0001139200000000, -0.0004279300000000 ] - [ 0.0010271400000000, 0.0000000000000000, -0.0008763900000000 ] - [ 0.0007091300000000, 0.0000000000000000, -0.0008424100000000 ] - [ 0.0000945200000000, -0.0001834900000000, 0.0000751900000000 ] - [ 0.0005447900000000, -0.0003287600000000, -0.0001161200000000 ] - [ 0.0000945200000000, 0.0001834900000000, 0.0000751900000000 ] - [ 0.0005447900000000, 0.0003287600000000, -0.0001161200000000 ] - [ 0.0003107600000000, 0.0000000000000000, -0.0002020700000000 ] - [ 0.0005234800000000, 0.0000000000000000, -0.0002915100000000 ] - [ -0.0021321300000000, -0.0016118900000000, 0.0025852800000000 ] - [ -0.0014541100000000, -0.0001061700000000, 0.0008464100000000 ] - [ -0.0021321300000000, 0.0016118900000000, 0.0025852800000000 ] - [ -0.0014541100000000, 0.0001061700000000, 0.0008464100000000 ] - [ -0.0012664100000000, 0.0000000000000000, 0.0005781400000000 ] - [ -0.0013094700000000, 0.0000000000000000, 0.0006054300000000 ] - [ -0.0012772500000000, 0.0020141100000000, 0.0025035900000000 ] - [ -0.0013351600000000, 0.0001849900000000, 0.0009820300000000 ] - [ -0.0012772500000000, -0.0020141100000000, 0.0025035900000000 ] - [ -0.0013351600000000, -0.0001849900000000, 0.0009820300000000 ] - [ -0.0012746100000000, 0.0000000000000000, 0.0008526400000000 ] - [ -0.0012762800000000, 0.0000000000000000, 0.0008135500000000 ] - [ 0.0023002400000000, 0.0000000000000000, 0.0001558600000000 ] - [ -0.0003166700000000, 0.0000000000000000, 0.0006760900000000 ] - [ 0.0014444400000000, -0.0001739700000000, -0.0004228600000000 ] - [ 0.0011301200000000, -0.0002015900000000, -0.0004045400000000 ] - [ 0.0014444400000000, 0.0001739700000000, -0.0004228600000000 ] - [ 0.0011301200000000, 0.0002015900000000, -0.0004045400000000 ] - [ 0.0007562000000000, 0.0000000000000000, 0.0000848000000000 ] - [ 0.0033781800000000, 0.0000000000000000, 0.0025095200000000 ] - [ 0.0011000500000000, 0.0004186600000000, -0.0004006400000000 ] - [ 0.0014561500000000, 0.0002795500000000, -0.0006230500000000 ] - [ 0.0011000500000000, -0.0004186600000000, -0.0004006400000000 ] - [ 0.0014561500000000, -0.0002795500000000, -0.0006230500000000 ]- atom: 61 displacement: [ 0.0018365610605317, 0.0000000000000000, -0.0098299055677529 ] forces: - [ -0.0054013400000000, -0.0063263800000000, -0.0001061800000000 ] - [ -0.0015901400000000, 0.0015185000000000, -0.0086347400000000 ] - [ -0.0054013400000000, 0.0063263800000000, -0.0001061800000000 ] - [ -0.0015901400000000, -0.0015185000000000, -0.0086347400000000 ] - [ -0.0009872600000000, 0.0000000000000000, -0.0001726800000000 ] - [ -0.0010906500000000, 0.0000000000000000, -0.0002004300000000 ] - [ -0.0006492000000000, 0.0003000200000000, 0.0024451800000000 ] - [ -0.0015889900000000, 0.0004288400000000, 0.0027253800000000 ] - [ -0.0006492000000000, -0.0003000200000000, 0.0024451800000000 ] - [ -0.0015889900000000, -0.0004288400000000, 0.0027253800000000 ] - [ -0.0009521100000000, 0.0000000000000000, 0.0016969000000000 ] - [ -0.0011591300000000, 0.0000000000000000, 0.0017456200000000 ] - [ 0.0028272400000000, 0.0000000000000000, -0.0107642600000000 ] - [ -0.0003084900000000, 0.0000000000000000, -0.0026467200000000 ] - [ 0.0011854000000000, -0.0023817200000000, -0.0014521400000000 ] - [ 0.0007516900000000, -0.0012573500000000, -0.0014117000000000 ] - [ 0.0011854000000000, 0.0023817200000000, -0.0014521400000000 ] - [ 0.0007516900000000, 0.0012573500000000, -0.0014117000000000 ] - [ 0.0004712400000000, 0.0000000000000000, 0.0023476800000000 ] - [ 0.0014579100000000, 0.0000000000000000, 0.0008996200000000 ] - [ 0.0010350000000000, 0.0009697500000000, 0.0008976000000000 ] - [ 0.0009983900000000, 0.0003649800000000, 0.0001026600000000 ] - [ 0.0010350000000000, -0.0009697500000000, 0.0008976000000000 ] - [ 0.0009983900000000, -0.0003649800000000, 0.0001026600000000 ] - [ 0.0059474900000000, -0.0009395800000000, -0.0009215200000000 ] - [ -0.0075703000000000, -0.0009042300000000, 0.0007639600000000 ] - [ 0.0059474900000000, 0.0009395800000000, -0.0009215200000000 ] - [ -0.0075703000000000, 0.0009042300000000, 0.0007639600000000 ] - [ -0.0025466000000000, 0.0000000000000000, 0.0005151500000000 ] - [ -0.0029957900000000, 0.0000000000000000, 0.0005370000000000 ] - [ -0.0035594900000000, -0.0000231800000000, 0.0007627400000000 ] - [ -0.0031111100000000, -0.0000701000000000, 0.0007655800000000 ] - [ -0.0035594900000000, 0.0000231800000000, 0.0007627400000000 ] - [ -0.0031111100000000, 0.0000701000000000, 0.0007655800000000 ] - [ -0.0032270800000000, 0.0000000000000000, 0.0007169000000000 ] - [ -0.0030255200000000, 0.0000000000000000, 0.0006515200000000 ] - [ 0.1744995000000000, 0.0000000000000000, -0.0751839400000000 ] - [ 0.0019956600000000, 0.0000000000000000, -0.0001151900000000 ] - [ 0.0038273300000000, -0.0000651500000000, -0.0009103200000000 ] - [ 0.0032724400000000, -0.0003896300000000, -0.0006588100000000 ] - [ 0.0038273300000000, 0.0000651500000000, -0.0009103200000000 ] - [ 0.0032724400000000, 0.0003896300000000, -0.0006588100000000 ] - [ 0.0025009900000000, 0.0000000000000000, -0.0003703900000000 ] - [ 0.0024977400000000, 0.0000000000000000, -0.0005013900000000 ] - [ 0.0025971800000000, -0.0000413700000000, -0.0004321400000000 ] - [ 0.0027081300000000, 0.0000111600000000, -0.0005060500000000 ] - [ 0.0025971800000000, 0.0000413700000000, -0.0004321400000000 ] - [ 0.0027081300000000, -0.0000111600000000, -0.0005060500000000 ] - [ 0.0357617500000000, 0.0000000000000000, 0.0148972200000000 ] - [ 0.0014331600000000, 0.0000000000000000, 0.0018354500000000 ] - [ -0.0013885700000000, -0.0005642800000000, 0.0011490200000000 ] - [ -0.0014818100000000, -0.0010144700000000, 0.0013195000000000 ] - [ -0.0013885700000000, 0.0005642800000000, 0.0011490200000000 ] - [ -0.0014818100000000, 0.0010144700000000, 0.0013195000000000 ] - [ -0.0003700100000000, 0.0000000000000000, 0.0000073800000000 ] - [ -0.0002364200000000, 0.0000000000000000, -0.0000018800000000 ] - [ -0.0004348300000000, 0.0001827100000000, 0.0000993200000000 ] - [ -0.0004052700000000, 0.0000766800000000, 0.0001982600000000 ] - [ -0.0004348300000000, -0.0001827100000000, 0.0000993200000000 ] - [ -0.0004052700000000, -0.0000766800000000, 0.0001982600000000 ] - [ -0.2043247300000000, 0.0000000000000000, 0.0938516100000000 ] - [ 0.0012680600000000, 0.0000000000000000, 0.0010635500000000 ] - [ -0.0013519600000000, -0.0001210800000000, 0.0010339500000000 ] - [ -0.0009363000000000, -0.0003573800000000, 0.0009791400000000 ] - [ -0.0013519600000000, 0.0001210800000000, 0.0010339500000000 ] - [ -0.0009363000000000, 0.0003573800000000, 0.0009791400000000 ] - [ -0.0008354400000000, 0.0000000000000000, -0.0010670000000000 ] - [ -0.0008556800000000, 0.0000000000000000, -0.0008304900000000 ] - [ -0.0008995900000000, 0.0001321100000000, -0.0007710300000000 ] - [ -0.0009788300000000, 0.0000345300000000, -0.0005832200000000 ] - [ -0.0008995900000000, -0.0001321100000000, -0.0007710300000000 ] - [ -0.0009788300000000, -0.0000345300000000, -0.0005832200000000 ] - [ -0.0039010300000000, 0.0011537400000000, 0.0028582700000000 ] - [ 0.0064683000000000, -0.0046611000000000, 0.0003980200000000 ] - [ -0.0039010300000000, -0.0011537400000000, 0.0028582700000000 ] - [ 0.0064683000000000, 0.0046611000000000, 0.0003980200000000 ] - [ 0.0009032100000000, 0.0000000000000000, 0.0006592700000000 ] - [ 0.0012368300000000, 0.0000000000000000, 0.0006813500000000 ] - [ 0.0014035700000000, 0.0001705900000000, -0.0006172600000000 ] - [ 0.0010136400000000, 0.0001915700000000, -0.0008145600000000 ] - [ 0.0014035700000000, -0.0001705900000000, -0.0006172600000000 ] - [ 0.0010136400000000, -0.0001915700000000, -0.0008145600000000 ] - [ 0.0011512400000000, 0.0000000000000000, -0.0004093100000000 ] - [ 0.0009574400000000, 0.0000000000000000, -0.0004109400000000 ] - [ -0.0064389800000000, -0.0047387200000000, -0.0015153600000000 ] - [ 0.0038648000000000, 0.0001155900000000, -0.0006145800000000 ] - [ -0.0064389800000000, 0.0047387200000000, -0.0015153600000000 ] - [ 0.0038648000000000, -0.0001155900000000, -0.0006145800000000 ] - [ 0.0001999300000000, 0.0000000000000000, -0.0001614600000000 ] - [ 0.0005281200000000, 0.0000000000000000, -0.0001968600000000 ] - [ 0.0011424300000000, 0.0001851500000000, -0.0011225000000000 ] - [ 0.0006896900000000, 0.0003289700000000, -0.0009287100000000 ] - [ 0.0011424300000000, -0.0001851500000000, -0.0011225000000000 ] - [ 0.0006896900000000, -0.0003289700000000, -0.0009287100000000 ] - [ 0.0009194000000000, 0.0000000000000000, -0.0008427400000000 ] - [ 0.0007117200000000, 0.0000000000000000, -0.0007528900000000 ] - [ -0.0004518500000000, 0.0015864200000000, -0.0012586400000000 ] - [ -0.0011002600000000, 0.0001075500000000, 0.0004537200000000 ] - [ -0.0004518500000000, -0.0015864200000000, -0.0012586400000000 ] - [ -0.0011002600000000, -0.0001075500000000, 0.0004537200000000 ] - [ -0.0012916300000000, 0.0000000000000000, 0.0007281000000000 ] - [ -0.0012478800000000, 0.0000000000000000, 0.0007004600000000 ] - [ -0.0012820700000000, -0.0020463800000000, -0.0012204700000000 ] - [ -0.0012214800000000, -0.0001875200000000, 0.0003243000000000 ] - [ -0.0012820700000000, 0.0020463800000000, -0.0012204700000000 ] - [ -0.0012214800000000, 0.0001875200000000, 0.0003243000000000 ] - [ -0.0012831900000000, 0.0000000000000000, 0.0004547500000000 ] - [ -0.0012815100000000, 0.0000000000000000, 0.0004945200000000 ] - [ 0.0002418000000000, 0.0000000000000000, -0.0014721700000000 ] - [ 0.0029022500000000, 0.0000000000000000, -0.0020003700000000 ] - [ 0.0011118500000000, 0.0001760100000000, -0.0008848700000000 ] - [ 0.0014297400000000, 0.0002041300000000, -0.0009038000000000 ] - [ 0.0011118500000000, -0.0001760100000000, -0.0008848700000000 ] - [ 0.0014297400000000, -0.0002041300000000, -0.0009038000000000 ] - [ 0.0018188900000000, 0.0000000000000000, -0.0014214500000000 ] - [ -0.0007909400000000, 0.0000000000000000, -0.0037787000000000 ] - [ 0.0014570000000000, -0.0004224800000000, -0.0009124800000000 ] - [ 0.0011023100000000, -0.0002805300000000, -0.0006869300000000 ] - [ 0.0014570000000000, 0.0004224800000000, -0.0009124800000000 ] - [ 0.0011023100000000, 0.0002805300000000, -0.0006869300000000 ]- atom: 97 displacement: [ 0.0099999789893895, 0.0000000000000000, -0.0000204990674877 ] forces: - [ 0.0007928600000000, 0.0000000000000000, -0.0008494200000000 ] - [ 0.0059503900000000, 0.0000000000000000, 0.0000237500000000 ] - [ -0.0012197200000000, 0.0009547900000000, 0.0001249900000000 ] - [ -0.0009504100000000, -0.0010004100000000, 0.0014825400000000 ] - [ -0.0012197200000000, -0.0009547900000000, 0.0001249900000000 ] - [ -0.0009504100000000, 0.0010004100000000, 0.0014825400000000 ] - [ -0.0013254800000000, 0.0000000000000000, 0.0013149200000000 ] - [ -0.0007443600000000, 0.0000000000000000, 0.0004460400000000 ] - [ -0.0011340200000000, 0.0000619300000000, 0.0008223400000000 ] - [ -0.0009152400000000, -0.0000035000000000, 0.0007408100000000 ] - [ -0.0011340200000000, -0.0000619300000000, 0.0008223400000000 ] - [ -0.0009152400000000, 0.0000035000000000, 0.0007408100000000 ] - [ 0.0014519900000000, -0.0001208700000000, -0.0004865700000000 ] - [ 0.0006414900000000, -0.0000240500000000, -0.0008111100000000 ] - [ 0.0011279400000000, 0.0000000000000000, -0.0006868100000000 ] - [ 0.0009074000000000, 0.0000000000000000, -0.0007432800000000 ] - [ 0.0014519900000000, 0.0001208700000000, -0.0004865700000000 ] - [ 0.0006414900000000, 0.0000240500000000, -0.0008111100000000 ] - [ 0.0044452600000000, 0.0003682500000000, -0.0005735400000000 ] - [ -0.0011274300000000, 0.0001541700000000, -0.0008649100000000 ] - [ 0.0013177600000000, 0.0000000000000000, -0.0007737600000000 ] - [ 0.0006805200000000, 0.0000000000000000, -0.0007947500000000 ] - [ 0.0044452600000000, -0.0003682500000000, -0.0005735400000000 ] - [ -0.0011274300000000, -0.0001541700000000, -0.0008649100000000 ] - [ -0.0020214400000000, 0.0000000000000000, 0.0005788200000000 ] - [ -0.0044027400000000, 0.0000000000000000, 0.0006220300000000 ] - [ -0.0027405000000000, 0.0000392500000000, 0.0005583000000000 ] - [ -0.0030984200000000, -0.0000136500000000, 0.0006106800000000 ] - [ -0.0027405000000000, -0.0000392500000000, 0.0005583000000000 ] - [ -0.0030984200000000, 0.0000136500000000, 0.0006106800000000 ] - [ -0.0064105700000000, 0.0000000000000000, 0.0005224000000000 ] - [ -0.0045652000000000, 0.0000000000000000, 0.0006622100000000 ] - [ -0.0028937800000000, 0.0001675200000000, 0.0007646900000000 ] - [ -0.0025255800000000, -0.0001719400000000, 0.0003804900000000 ] - [ -0.0028937800000000, -0.0001675200000000, 0.0007646900000000 ] - [ -0.0025255800000000, 0.0001719400000000, 0.0003804900000000 ] - [ 0.0072659400000000, -0.0002923600000000, -0.0008635700000000 ] - [ -0.0006546800000000, 0.0000246700000000, -0.0001719700000000 ] - [ 0.0033296400000000, 0.0000000000000000, -0.0006582200000000 ] - [ 0.0025511400000000, 0.0000000000000000, -0.0005421000000000 ] - [ 0.0072659400000000, 0.0002923600000000, -0.0008635700000000 ] - [ -0.0006546800000000, -0.0000246700000000, -0.0001719700000000 ] - [ 0.0033030100000000, 0.0000871800000000, -0.0006051800000000 ] - [ 0.0025849300000000, -0.0000398400000000, -0.0006149400000000 ] - [ 0.0030383300000000, 0.0000000000000000, -0.0005945800000000 ] - [ 0.0028283100000000, 0.0000000000000000, -0.0005971800000000 ] - [ 0.0033030100000000, -0.0000871800000000, -0.0006051800000000 ] - [ 0.0025849300000000, 0.0000398400000000, -0.0006149400000000 ] - [ -0.0026722600000000, -0.0025866200000000, 0.0029841400000000 ] - [ 0.0019350600000000, 0.0017134100000000, 0.0000242700000000 ] - [ -0.0009469700000000, 0.0000000000000000, 0.0005781700000000 ] - [ -0.0002984000000000, 0.0000000000000000, 0.0004741800000000 ] - [ -0.0026722600000000, 0.0025866200000000, 0.0029841400000000 ] - [ 0.0019350600000000, -0.0017134100000000, 0.0000242700000000 ] - [ -0.0007730100000000, -0.0001691700000000, 0.0004236100000000 ] - [ -0.0004312700000000, 0.0000837500000000, 0.0005803700000000 ] - [ -0.0006951700000000, 0.0000000000000000, 0.0004920300000000 ] - [ -0.0005712800000000, 0.0000000000000000, 0.0005469500000000 ] - [ -0.0007730100000000, 0.0001691700000000, 0.0004236100000000 ] - [ -0.0004312700000000, -0.0000837500000000, 0.0005803700000000 ] - [ -0.0035035500000000, 0.0016214600000000, -0.0013891600000000 ] - [ 0.0014845400000000, -0.0012733900000000, 0.0002165800000000 ] - [ -0.0013624100000000, 0.0000000000000000, -0.0001199700000000 ] - [ -0.0006988600000000, 0.0000000000000000, -0.0000410400000000 ] - [ -0.0035035500000000, -0.0016214600000000, -0.0013891600000000 ] - [ 0.0014845400000000, 0.0012733900000000, 0.0002165800000000 ] - [ -0.0012719400000000, 0.0000143600000000, -0.0001267800000000 ] - [ -0.0007361700000000, -0.0000198600000000, -0.0000746200000000 ] - [ -0.0011224400000000, 0.0000000000000000, -0.0000857600000000 ] - [ -0.0009316300000000, 0.0000000000000000, -0.0000508500000000 ] - [ -0.0012719400000000, -0.0000143600000000, -0.0001267800000000 ] - [ -0.0007361700000000, 0.0000198600000000, -0.0000746200000000 ] - [ 0.0005424400000000, 0.0000000000000000, 0.0010172800000000 ] - [ 0.0014919800000000, 0.0000000000000000, -0.0014936300000000 ] - [ 0.0009533000000000, -0.0000616900000000, 0.0002247300000000 ] - [ 0.0011268000000000, 0.0000472300000000, -0.0000648700000000 ] - [ 0.0009533000000000, 0.0000616900000000, 0.0002247300000000 ] - [ 0.0011268000000000, -0.0000472300000000, -0.0000648700000000 ] - [ 0.0033904600000000, 0.0000000000000000, -0.0000312200000000 ] - [ 0.0021688200000000, 0.0000000000000000, 0.0023982800000000 ] - [ 0.0011164400000000, -0.0001258800000000, -0.0000952000000000 ] - [ 0.0006135300000000, -0.0001087800000000, 0.0001726300000000 ] - [ 0.0011164400000000, 0.0001258800000000, -0.0000952000000000 ] - [ 0.0006135300000000, 0.0001087800000000, 0.0001726300000000 ] - [ -0.0000256900000000, 0.0000000000000000, -0.0004711900000000 ] - [ 0.0014659200000000, 0.0000000000000000, -0.0005791900000000 ] - [ 0.0004611200000000, 0.0000087900000000, -0.0005092000000000 ] - [ 0.0007686700000000, 0.0000113800000000, -0.0005356900000000 ] - [ 0.0004611200000000, -0.0000087900000000, -0.0005092000000000 ] - [ 0.0007686700000000, -0.0000113800000000, -0.0005356900000000 ] - [ 0.0035211300000000, 0.0000000000000000, -0.0046992300000000 ] - [ 0.0017615800000000, 0.0000000000000000, -0.0006138000000000 ] - [ 0.0004386100000000, -0.0000283600000000, -0.0006004000000000 ] - [ 0.0005439900000000, 0.0001796600000000, -0.0002597800000000 ] - [ 0.0004386100000000, 0.0000283600000000, -0.0006004000000000 ] - [ 0.0005439900000000, -0.0001796600000000, -0.0002597800000000 ] - [ -0.0384882400000000, 0.0000000000000000, 0.0020851400000000 ] - [ -0.0000486900000000, 0.0000000000000000, 0.0006625900000000 ] - [ -0.0015542600000000, -0.0000094400000000, 0.0006881900000000 ] - [ -0.0006296800000000, -0.0000054100000000, 0.0006958300000000 ] - [ -0.0015542600000000, 0.0000094400000000, 0.0006881900000000 ] - [ -0.0006296800000000, 0.0000054100000000, 0.0006958300000000 ] - [ -0.0014150000000000, 0.0000000000000000, 0.0005795700000000 ] - [ -0.0011961000000000, 0.0000000000000000, 0.0006366000000000 ] - [ -0.0013096700000000, 0.0000061000000000, 0.0006178100000000 ] - [ -0.0012483000000000, 0.0000040000000000, 0.0006527500000000 ] - [ -0.0013096700000000, -0.0000061000000000, 0.0006178100000000 ] - [ -0.0012483000000000, -0.0000040000000000, 0.0006527500000000 ] - [ 0.0012813600000000, -0.0000370900000000, -0.0006801700000000 ] - [ 0.0012911500000000, 0.0000430100000000, -0.0006981000000000 ] - [ 0.0012819000000000, 0.0000000000000000, -0.0006612700000000 ] - [ 0.0012764500000000, 0.0000000000000000, -0.0006750500000000 ] - [ 0.0012813600000000, 0.0000370900000000, -0.0006801700000000 ] - [ 0.0012911500000000, -0.0000430100000000, -0.0006981000000000 ] - [ 0.0053799300000000, -0.0033244900000000, -0.0019635400000000 ] - [ 0.0069254100000000, 0.0049840500000000, 0.0009264300000000 ] - [ 0.0013250800000000, 0.0000000000000000, -0.0006560100000000 ] - [ 0.0012753600000000, 0.0000000000000000, -0.0006285200000000 ] - [ 0.0053799300000000, 0.0033244900000000, -0.0019635400000000 ] - [ 0.0069254100000000, -0.0049840500000000, 0.0009264300000000 ]- atom: 97 displacement: [ -0.0099999789893895, 0.0000000000000000, 0.0000204990674877 ] forces: - [ -0.0031257700000000, 0.0000000000000000, 0.0021518000000000 ] - [ -0.0075746400000000, 0.0000000000000000, 0.0011846500000000 ] - [ -0.0008298800000000, -0.0009644200000000, 0.0013445600000000 ] - [ -0.0010830300000000, 0.0009941400000000, -0.0000142100000000 ] - [ -0.0008298800000000, 0.0009644200000000, 0.0013445600000000 ] - [ -0.0010830300000000, -0.0009941400000000, -0.0000142100000000 ] - [ -0.0007231000000000, 0.0000000000000000, 0.0001607400000000 ] - [ -0.0012933600000000, 0.0000000000000000, 0.0010449700000000 ] - [ -0.0009117900000000, -0.0000596200000000, 0.0006542500000000 ] - [ -0.0011254100000000, 0.0000081300000000, 0.0007375900000000 ] - [ -0.0009117900000000, 0.0000596200000000, 0.0006542500000000 ] - [ -0.0011254100000000, -0.0000081300000000, 0.0007375900000000 ] - [ 0.0005930700000000, 0.0001131800000000, -0.0009773200000000 ] - [ 0.0013984900000000, 0.0000153500000000, -0.0006508100000000 ] - [ 0.0009129700000000, 0.0000000000000000, -0.0007806700000000 ] - [ 0.0011320700000000, 0.0000000000000000, -0.0007264900000000 ] - [ 0.0005930700000000, -0.0001131800000000, -0.0009773200000000 ] - [ 0.0013984900000000, -0.0000153500000000, -0.0006508100000000 ] - [ -0.0024128000000000, -0.0003402700000000, -0.0008957400000000 ] - [ 0.0031717000000000, -0.0001462600000000, -0.0006194600000000 ] - [ 0.0007309600000000, 0.0000000000000000, -0.0006969700000000 ] - [ 0.0013583300000000, 0.0000000000000000, -0.0006817000000000 ] - [ -0.0024128000000000, 0.0003402700000000, -0.0008957400000000 ] - [ 0.0031717000000000, 0.0001462600000000, -0.0006194600000000 ] - [ -0.0038452400000000, 0.0000000000000000, 0.0006209100000000 ] - [ -0.0014674400000000, 0.0000000000000000, 0.0005779300000000 ] - [ -0.0031149100000000, -0.0000389500000000, 0.0006419800000000 ] - [ -0.0027553200000000, 0.0000130900000000, 0.0005900700000000 ] - [ -0.0031149100000000, 0.0000389500000000, 0.0006419800000000 ] - [ -0.0027553200000000, -0.0000130900000000, 0.0005900700000000 ] - [ 0.0005270400000000, 0.0000000000000000, 0.0006808500000000 ] - [ -0.0012530700000000, 0.0000000000000000, 0.0005337500000000 ] - [ -0.0029755300000000, -0.0001710700000000, 0.0004350900000000 ] - [ -0.0033154500000000, 0.0001699900000000, 0.0008153300000000 ] - [ -0.0029755300000000, 0.0001710700000000, 0.0004350900000000 ] - [ -0.0033154500000000, -0.0001699900000000, 0.0008153300000000 ] - [ -0.0014092200000000, 0.0002930300000000, -0.0003363000000000 ] - [ 0.0065082600000000, -0.0000215600000000, -0.0010280800000000 ] - [ 0.0025261600000000, 0.0000000000000000, -0.0005432300000000 ] - [ 0.0033026300000000, 0.0000000000000000, -0.0006571600000000 ] - [ -0.0014092200000000, -0.0002930300000000, -0.0003363000000000 ] - [ 0.0065082600000000, 0.0000215600000000, -0.0010280800000000 ] - [ 0.0025378900000000, -0.0000868900000000, -0.0005940500000000 ] - [ 0.0032707800000000, 0.0000397900000000, -0.0005838500000000 ] - [ 0.0028169800000000, 0.0000000000000000, -0.0006043900000000 ] - [ 0.0030253200000000, 0.0000000000000000, -0.0006017600000000 ] - [ 0.0025378900000000, 0.0000868900000000, -0.0005940500000000 ] - [ 0.0032707800000000, -0.0000397900000000, -0.0005838500000000 ] - [ 0.0014292200000000, 0.0025939900000000, -0.0019318200000000 ] - [ -0.0031830100000000, -0.0016941700000000, 0.0010250800000000 ] - [ -0.0003047000000000, 0.0000000000000000, 0.0004705400000000 ] - [ -0.0009519100000000, 0.0000000000000000, 0.0005731300000000 ] - [ 0.0014292200000000, -0.0025939900000000, -0.0019318200000000 ] - [ -0.0031830100000000, 0.0016941700000000, 0.0010250800000000 ] - [ -0.0004669500000000, 0.0001686900000000, 0.0006207400000000 ] - [ -0.0008203900000000, -0.0000845800000000, 0.0004644300000000 ] - [ -0.0005579300000000, 0.0000000000000000, 0.0005544900000000 ] - [ -0.0006819200000000, 0.0000000000000000, 0.0004990200000000 ] - [ -0.0004669500000000, -0.0001686900000000, 0.0006207400000000 ] - [ -0.0008203900000000, 0.0000845800000000, 0.0004644300000000 ] - [ 0.0014485200000000, -0.0016162900000000, 0.0012538500000000 ] - [ -0.0035347400000000, 0.0012920800000000, -0.0003603700000000 ] - [ -0.0006862500000000, 0.0000000000000000, -0.0000195300000000 ] - [ -0.0013485800000000, 0.0000000000000000, -0.0000993000000000 ] - [ 0.0014485200000000, 0.0016162900000000, 0.0012538500000000 ] - [ -0.0035347400000000, -0.0012920800000000, -0.0003603700000000 ] - [ -0.0007712800000000, -0.0000139600000000, -0.0000299800000000 ] - [ -0.0013128600000000, 0.0000186500000000, -0.0000654400000000 ] - [ -0.0009226700000000, 0.0000000000000000, -0.0000558500000000 ] - [ -0.0011147100000000, 0.0000000000000000, -0.0000894800000000 ] - [ -0.0007712800000000, 0.0000139600000000, -0.0000299800000000 ] - [ -0.0013128600000000, -0.0000186500000000, -0.0000654400000000 ] - [ 0.0015153800000000, 0.0000000000000000, -0.0008917600000000 ] - [ 0.0005546100000000, 0.0000000000000000, 0.0016113500000000 ] - [ 0.0010944100000000, 0.0000631900000000, -0.0000863300000000 ] - [ 0.0009195900000000, -0.0000456600000000, 0.0002029900000000 ] - [ 0.0010944100000000, -0.0000631900000000, -0.0000863300000000 ] - [ 0.0009195900000000, 0.0000456600000000, 0.0002029900000000 ] - [ -0.0013233400000000, 0.0000000000000000, 0.0001716000000000 ] - [ -0.0001515600000000, 0.0000000000000000, -0.0022639500000000 ] - [ 0.0009406400000000, 0.0001276800000000, 0.0002362400000000 ] - [ 0.0014191400000000, 0.0000989200000000, -0.0000363800000000 ] - [ 0.0009406400000000, -0.0001276800000000, 0.0002362400000000 ] - [ 0.0014191400000000, -0.0000989200000000, -0.0000363800000000 ] - [ 0.0012845100000000, 0.0000000000000000, -0.0005791700000000 ] - [ -0.0002056700000000, 0.0000000000000000, -0.0004722600000000 ] - [ 0.0007917000000000, -0.0000076700000000, -0.0005393700000000 ] - [ 0.0004818100000000, -0.0000091400000000, -0.0005140700000000 ] - [ 0.0007917000000000, 0.0000076700000000, -0.0005393700000000 ] - [ 0.0004818100000000, 0.0000091400000000, -0.0005140700000000 ] - [ -0.0022438600000000, 0.0000000000000000, 0.0036729400000000 ] - [ -0.0005338000000000, 0.0000000000000000, -0.0004278200000000 ] - [ 0.0008288800000000, 0.0000166900000000, -0.0004488500000000 ] - [ 0.0006986600000000, -0.0001771300000000, -0.0007829400000000 ] - [ 0.0008288800000000, -0.0000166900000000, -0.0004488500000000 ] - [ 0.0006986600000000, 0.0001771300000000, -0.0007829400000000 ] - [ 0.0357793500000000, 0.0000000000000000, -0.0004505200000000 ] - [ -0.0025105100000000, 0.0000000000000000, 0.0006607100000000 ] - [ -0.0010032100000000, 0.0000040000000000, 0.0006271200000000 ] - [ -0.0019296900000000, 0.0000079800000000, 0.0006170400000000 ] - [ -0.0010032100000000, -0.0000040000000000, 0.0006271200000000 ] - [ -0.0019296900000000, -0.0000079800000000, 0.0006170400000000 ] - [ -0.0011422100000000, 0.0000000000000000, 0.0007244300000000 ] - [ -0.0013617700000000, 0.0000000000000000, 0.0006680400000000 ] - [ -0.0012487300000000, -0.0000061000000000, 0.0006884400000000 ] - [ -0.0013092600000000, -0.0000031900000000, 0.0006525900000000 ] - [ -0.0012487300000000, 0.0000061000000000, 0.0006884400000000 ] - [ -0.0013092600000000, 0.0000031900000000, 0.0006525900000000 ] - [ 0.0012773400000000, 0.0000370800000000, -0.0006333400000000 ] - [ 0.0012670900000000, -0.0000436300000000, -0.0006152900000000 ] - [ 0.0012765200000000, 0.0000000000000000, -0.0006494900000000 ] - [ 0.0012811900000000, 0.0000000000000000, -0.0006377200000000 ] - [ 0.0012773400000000, -0.0000370800000000, -0.0006333400000000 ] - [ 0.0012670900000000, 0.0000436300000000, -0.0006152900000000 ] - [ -0.0028932100000000, 0.0033954500000000, 0.0006859400000000 ] - [ -0.0042780500000000, -0.0048862100000000, -0.0022021700000000 ] - [ 0.0012342400000000, 0.0000000000000000, -0.0006499100000000 ] - [ 0.0012807600000000, 0.0000000000000000, -0.0006770400000000 ] - [ -0.0028932100000000, -0.0033954500000000, 0.0006859400000000 ] - [ -0.0042780500000000, 0.0048862100000000, -0.0022021700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010217600000000, 0.0033974800000000, 0.0007152600000000 ] - [ -0.0010205300000000, 0.0041473800000000, 0.0007215600000000 ] - [ -0.0004086100000000, -0.0013130700000000, 0.0012703700000000 ] - [ -0.0015929800000000, -0.0012941900000000, 0.0014982400000000 ] - [ -0.0016208000000000, -0.0013251300000000, 0.0001744400000000 ] - [ -0.0004364000000000, -0.0013023100000000, -0.0000505600000000 ] - [ -0.0010111400000000, 0.0008411900000000, 0.0007135000000000 ] - [ -0.0010163500000000, 0.0009624300000000, 0.0007152100000000 ] - [ -0.0008546100000000, -0.0004271500000000, 0.0003372700000000 ] - [ -0.0011827200000000, -0.0004836000000000, 0.0002129600000000 ] - [ -0.0011704500000000, -0.0004223400000000, 0.0010996600000000 ] - [ -0.0008478900000000, -0.0004831400000000, 0.0012153500000000 ] - [ 0.0008451100000000, 0.0003221500000000, -0.0000789100000000 ] - [ 0.0011144800000000, 0.0002340300000000, -0.0005261100000000 ] - [ 0.0010132100000000, -0.0005766800000000, -0.0007221600000000 ] - [ 0.0010095900000000, -0.0004661200000000, -0.0007190700000000 ] - [ 0.0011829600000000, 0.0003180300000000, -0.0013705000000000 ] - [ 0.0009173800000000, 0.0002298400000000, -0.0009176900000000 ] - [ 0.0015516400000000, 0.0069825300000000, 0.0028699800000000 ] - [ 0.0009165900000000, 0.0009338100000000, -0.0015525400000000 ] - [ 0.0010165000000000, -0.0022904100000000, -0.0007148000000000 ] - [ 0.0010143900000000, -0.0015726200000000, -0.0007163400000000 ] - [ 0.0004850500000000, 0.0068061800000000, -0.0040471700000000 ] - [ 0.0011127000000000, 0.0009320700000000, 0.0001222700000000 ] - [ -0.0029228500000000, 0.0000907800000000, 0.0006027900000000 ] - [ -0.0029078400000000, -0.0000330400000000, 0.0006021500000000 ] - [ -0.0028047000000000, -0.0000068900000000, 0.0005734100000000 ] - [ -0.0031476000000000, 0.0000137100000000, 0.0005948400000000 ] - [ -0.0030450000000000, -0.0000067600000000, 0.0006340400000000 ] - [ -0.0026783700000000, 0.0000138600000000, 0.0006091400000000 ] - [ -0.0029093300000000, -0.0001154000000000, 0.0006016900000000 ] - [ -0.0029315200000000, -0.0001233200000000, 0.0006057500000000 ] - [ -0.0017819100000000, 0.0001479400000000, 0.0003355300000000 ] - [ -0.0038150900000000, 0.0001796200000000, 0.0006438600000000 ] - [ -0.0040474800000000, 0.0001476800000000, 0.0008690500000000 ] - [ -0.0020350500000000, 0.0001788200000000, 0.0005638600000000 ] - [ 0.0018644400000000, 0.0019171500000000, -0.0027878200000000 ] - [ 0.0028872700000000, -0.0000612200000000, -0.0006043700000000 ] - [ 0.0029070500000000, -0.0000802900000000, -0.0006011100000000 ] - [ 0.0029254800000000, 0.0000416300000000, -0.0006036100000000 ] - [ 0.0039557300000000, 0.0018865000000000, 0.0015252100000000 ] - [ 0.0029628000000000, -0.0000592700000000, -0.0006024600000000 ] - [ 0.0044850600000000, 0.0000010400000000, -0.0005223200000000 ] - [ 0.0029824300000000, 0.0000056600000000, -0.0005939700000000 ] - [ 0.0029182900000000, -0.0000436600000000, -0.0006041200000000 ] - [ 0.0029185600000000, -0.0000139600000000, -0.0006033600000000 ] - [ 0.0013733300000000, 0.0000010800000000, -0.0006845500000000 ] - [ 0.0028513800000000, 0.0000055900000000, -0.0006121500000000 ] - [ -0.0011115900000000, 0.0021607300000000, -0.0027113400000000 ] - [ -0.0006277700000000, -0.0003393900000000, 0.0004338400000000 ] - [ -0.0006281500000000, 0.0005741400000000, 0.0005116100000000 ] - [ -0.0006277500000000, 0.0004555100000000, 0.0005127900000000 ] - [ -0.0001594200000000, 0.0021467400000000, 0.0036898000000000 ] - [ -0.0006268600000000, -0.0003260000000000, 0.0005923300000000 ] - [ -0.0015843800000000, -0.0001284900000000, 0.0006216200000000 ] - [ -0.0006683600000000, -0.0001526400000000, 0.0005882600000000 ] - [ -0.0006255300000000, 0.0002785800000000, 0.0005131800000000 ] - [ -0.0006291200000000, 0.0003158100000000, 0.0005130200000000 ] - [ 0.0003248000000000, -0.0001268300000000, 0.0004053300000000 ] - [ -0.0005849700000000, -0.0001540900000000, 0.0004379900000000 ] - [ -0.0007659300000000, 0.0007341600000000, -0.0016603100000000 ] - [ -0.0010155400000000, -0.0002091500000000, -0.0001758000000000 ] - [ -0.0010295100000000, 0.0004713000000000, -0.0000711500000000 ] - [ -0.0010272100000000, 0.0003882100000000, -0.0000711800000000 ] - [ -0.0012934500000000, 0.0007315000000000, 0.0014958000000000 ] - [ -0.0010417500000000, -0.0002002000000000, 0.0000363600000000 ] - [ -0.0017674000000000, -0.0003515600000000, 0.0018675600000000 ] - [ -0.0010625800000000, -0.0001561900000000, 0.0001122700000000 ] - [ -0.0010296300000000, 0.0003355900000000, -0.0000718300000000 ] - [ -0.0010283400000000, 0.0003055000000000, -0.0000704000000000 ] - [ -0.0002993200000000, -0.0003523900000000, -0.0019905600000000 ] - [ -0.0009955600000000, -0.0001548900000000, -0.0002535800000000 ] - [ 0.0010294500000000, -0.0002823700000000, 0.0000758900000000 ] - [ 0.0010304300000000, -0.0002865400000000, 0.0000756900000000 ] - [ 0.0009212900000000, 0.0001721100000000, -0.0001248900000000 ] - [ 0.0011892500000000, 0.0001549600000000, -0.0001051500000000 ] - [ 0.0011351300000000, 0.0001738800000000, 0.0002696900000000 ] - [ 0.0008678400000000, 0.0001588100000000, 0.0002486700000000 ] - [ 0.0010273800000000, -0.0005709700000000, 0.0000711600000000 ] - [ 0.0010362000000000, -0.0021031400000000, 0.0000707900000000 ] - [ 0.0002052600000000, 0.0002211800000000, 0.0003450200000000 ] - [ 0.0020800600000000, 0.0012577000000000, 0.0005535600000000 ] - [ 0.0018457700000000, 0.0002226900000000, -0.0002024600000000 ] - [ -0.0000150900000000, 0.0012490500000000, -0.0004078300000000 ] - [ 0.0006255500000000, -0.0004132200000000, -0.0005105700000000 ] - [ 0.0006229000000000, -0.0001470600000000, -0.0005103900000000 ] - [ 0.0005725100000000, 0.0003022800000000, -0.0007158400000000 ] - [ 0.0007869300000000, 0.0000737800000000, -0.0005432100000000 ] - [ 0.0006807600000000, 0.0003043700000000, -0.0003089400000000 ] - [ 0.0004693900000000, 0.0000744800000000, -0.0004808000000000 ] - [ 0.0006271000000000, -0.0026051700000000, -0.0005194900000000 ] - [ 0.0006299500000000, -0.0006367000000000, -0.0005138700000000 ] - [ -0.0005972400000000, 0.0013837200000000, -0.0002345300000000 ] - [ 0.0013213000000000, 0.0002967400000000, -0.0004914500000000 ] - [ 0.0018429200000000, 0.0013752900000000, -0.0007895900000000 ] - [ -0.0000580300000000, 0.0002975300000000, -0.0005345700000000 ] - [ -0.0012821000000000, -0.0363016600000000, 0.0004658200000000 ] - [ -0.0012842500000000, -0.0004714500000000, 0.0006308500000000 ] - [ -0.0012746500000000, 0.0011104100000000, 0.0004712200000000 ] - [ -0.0012783400000000, 0.0003686400000000, 0.0005642400000000 ] - [ -0.0012882700000000, 0.0010900600000000, 0.0008000700000000 ] - [ -0.0012906800000000, 0.0003703200000000, 0.0006971600000000 ] - [ -0.0012825600000000, -0.0002013400000000, 0.0006373400000000 ] - [ -0.0012854100000000, -0.0000893800000000, 0.0006355100000000 ] - [ -0.0012886500000000, 0.0000849800000000, 0.0006706500000000 ] - [ -0.0012874500000000, 0.0000440700000000, 0.0006583000000000 ] - [ -0.0012773600000000, 0.0000872100000000, 0.0005996300000000 ] - [ -0.0012813900000000, 0.0000444400000000, 0.0006119900000000 ] - [ 0.0012463800000000, -0.0000684200000000, -0.0006169300000000 ] - [ 0.0013259700000000, -0.0000599000000000, -0.0006087700000000 ] - [ 0.0012850600000000, 0.0001542500000000, -0.0006343300000000 ] - [ 0.0012856700000000, 0.0001304400000000, -0.0006336300000000 ] - [ 0.0013219800000000, -0.0000640300000000, -0.0006487800000000 ] - [ 0.0012390800000000, -0.0000573300000000, -0.0006618500000000 ] - [ -0.0020913400000000, 0.0015305300000000, -0.0000611000000000 ] - [ 0.0062476200000000, 0.0023842000000000, 0.0002209400000000 ] - [ 0.0012866000000000, 0.0004372600000000, -0.0006375100000000 ] - [ 0.0012811700000000, 0.0004330000000000, -0.0006354600000000 ] - [ 0.0046257700000000, 0.0015196300000000, -0.0012071100000000 ] - [ -0.0036249900000000, 0.0023671200000000, -0.0014824300000000 ]- atom: 97 displacement: [ -0.0018365610605317, 0.0000000000000000, 0.0098299055677529 ] forces: - [ -0.0035245000000000, 0.0000000000000000, 0.0032169900000000 ] - [ -0.0020155100000000, 0.0000000000000000, 0.0036796700000000 ] - [ -0.0016772500000000, 0.0012948000000000, 0.0022257100000000 ] - [ -0.0006132100000000, 0.0015294100000000, 0.0019059800000000 ] - [ -0.0016772500000000, -0.0012948000000000, 0.0022257100000000 ] - [ -0.0006132100000000, -0.0015294100000000, 0.0019059800000000 ] - [ -0.0005188500000000, 0.0000000000000000, -0.0012848900000000 ] - [ -0.0012688100000000, 0.0000000000000000, -0.0012259300000000 ] - [ -0.0008256800000000, -0.0003877800000000, -0.0002554100000000 ] - [ -0.0011646900000000, -0.0004116300000000, -0.0003067900000000 ] - [ -0.0008256800000000, 0.0003877800000000, -0.0002554100000000 ] - [ -0.0011646900000000, 0.0004116300000000, -0.0003067900000000 ] - [ 0.0012908600000000, 0.0004797400000000, -0.0029303700000000 ] - [ 0.0009078900000000, 0.0004292400000000, -0.0020680600000000 ] - [ 0.0011840800000000, 0.0000000000000000, -0.0014779400000000 ] - [ 0.0009357600000000, 0.0000000000000000, -0.0014148400000000 ] - [ 0.0012908600000000, -0.0004797400000000, -0.0029303700000000 ] - [ 0.0009078900000000, -0.0004292400000000, -0.0020680600000000 ] - [ 0.0006286200000000, 0.0025455200000000, 0.0070041600000000 ] - [ 0.0015401400000000, -0.0009730000000000, 0.0004672000000000 ] - [ 0.0008933400000000, 0.0000000000000000, 0.0001267300000000 ] - [ 0.0010629700000000, 0.0000000000000000, -0.0000027500000000 ] - [ 0.0006286200000000, -0.0025455200000000, 0.0070041600000000 ] - [ 0.0015401400000000, 0.0009730000000000, 0.0004672000000000 ] - [ -0.0033106400000000, 0.0000000000000000, 0.0004134100000000 ] - [ -0.0014978200000000, 0.0000000000000000, 0.0005165700000000 ] - [ -0.0032117000000000, 0.0000024500000000, 0.0005529000000000 ] - [ -0.0026627900000000, -0.0000145100000000, 0.0004965600000000 ] - [ -0.0032117000000000, -0.0000024500000000, 0.0005529000000000 ] - [ -0.0026627900000000, 0.0000145100000000, 0.0004965600000000 ] - [ 0.0037548000000000, 0.0000000000000000, 0.0011581100000000 ] - [ -0.0072826600000000, 0.0000000000000000, 0.0015872600000000 ] - [ -0.0018419000000000, 0.0002119800000000, 0.0004564100000000 ] - [ -0.0041198300000000, 0.0002737800000000, 0.0009171400000000 ] - [ -0.0018419000000000, -0.0002119800000000, 0.0004564100000000 ] - [ -0.0041198300000000, -0.0002737800000000, 0.0009171400000000 ] - [ 0.0032071000000000, -0.0022004300000000, 0.0015711200000000 ] - [ 0.0039010100000000, -0.0002171900000000, -0.0005827800000000 ] - [ 0.0028590600000000, 0.0000000000000000, -0.0004812800000000 ] - [ 0.0028875900000000, 0.0000000000000000, -0.0005021200000000 ] - [ 0.0032071000000000, 0.0022004300000000, 0.0015711200000000 ] - [ 0.0039010100000000, 0.0002171900000000, -0.0005827800000000 ] - [ 0.0040698000000000, -0.0001031600000000, -0.0006974900000000 ] - [ 0.0030092700000000, -0.0000063600000000, -0.0007036200000000 ] - [ 0.0030072100000000, 0.0000000000000000, -0.0007160100000000 ] - [ 0.0029186100000000, 0.0000000000000000, -0.0006881300000000 ] - [ 0.0040698000000000, 0.0001031600000000, -0.0006974900000000 ] - [ 0.0030092700000000, 0.0000063600000000, -0.0007036200000000 ] - [ 0.0002697600000000, -0.0038193500000000, 0.0029209200000000 ] - [ -0.0015603200000000, -0.0017045800000000, 0.0005466600000000 ] - [ -0.0006120100000000, 0.0000000000000000, 0.0003454700000000 ] - [ -0.0006887500000000, 0.0000000000000000, 0.0004222500000000 ] - [ 0.0002697600000000, 0.0038193500000000, 0.0029209200000000 ] - [ -0.0015603200000000, 0.0017045800000000, 0.0005466600000000 ] - [ -0.0014511800000000, 0.0002985200000000, 0.0009587000000000 ] - [ -0.0006767200000000, 0.0001738600000000, 0.0008464200000000 ] - [ -0.0007037800000000, 0.0000000000000000, 0.0007522600000000 ] - [ -0.0006079100000000, 0.0000000000000000, 0.0007327600000000 ] - [ -0.0014511800000000, -0.0002985200000000, 0.0009587000000000 ] - [ -0.0006767200000000, -0.0001738600000000, 0.0008464200000000 ] - [ -0.0006395200000000, -0.0026940800000000, 0.0020661500000000 ] - [ -0.0014774000000000, -0.0006486800000000, 0.0000789100000000 ] - [ -0.0009771000000000, 0.0000000000000000, -0.0001339700000000 ] - [ -0.0009654200000000, 0.0000000000000000, -0.0000962800000000 ] - [ -0.0006395200000000, 0.0026940800000000, 0.0020661500000000 ] - [ -0.0014774000000000, 0.0006486800000000, 0.0000789100000000 ] - [ -0.0015596400000000, -0.0000159800000000, 0.0016956700000000 ] - [ -0.0010374100000000, 0.0002366600000000, 0.0002705400000000 ] - [ -0.0010472200000000, 0.0000000000000000, 0.0001269500000000 ] - [ -0.0009923800000000, 0.0000000000000000, 0.0000984500000000 ] - [ -0.0015596400000000, 0.0000159800000000, 0.0016956700000000 ] - [ -0.0010374100000000, -0.0002366600000000, 0.0002705400000000 ] - [ 0.0013972700000000, 0.0000000000000000, 0.0007622700000000 ] - [ 0.0003402100000000, 0.0000000000000000, 0.0015754800000000 ] - [ 0.0012330600000000, -0.0002633300000000, 0.0003068000000000 ] - [ 0.0008299300000000, -0.0002795700000000, 0.0003086200000000 ] - [ 0.0012330600000000, 0.0002633300000000, 0.0003068000000000 ] - [ 0.0008299300000000, 0.0002795700000000, 0.0003086200000000 ] - [ -0.0035448100000000, 0.0000000000000000, 0.0000650300000000 ] - [ 0.0050677100000000, 0.0000000000000000, 0.0035931200000000 ] - [ 0.0002343300000000, 0.0000832600000000, 0.0002076700000000 ] - [ 0.0024320100000000, 0.0012087400000000, 0.0003272000000000 ] - [ 0.0002343300000000, -0.0000832600000000, 0.0002076700000000 ] - [ 0.0024320100000000, -0.0012087400000000, 0.0003272000000000 ] - [ 0.0006861900000000, 0.0000000000000000, 0.0001985800000000 ] - [ -0.0002340200000000, 0.0000000000000000, -0.0001825000000000 ] - [ 0.0007789800000000, -0.0004312900000000, -0.0000669900000000 ] - [ 0.0004430200000000, -0.0001192000000000, -0.0003113900000000 ] - [ 0.0007789800000000, 0.0004312900000000, -0.0000669900000000 ] - [ 0.0004430200000000, 0.0001192000000000, -0.0003113900000000 ] - [ -0.0064078000000000, 0.0000000000000000, 0.0059956500000000 ] - [ 0.0032113700000000, 0.0000000000000000, -0.0013264500000000 ] - [ -0.0007642700000000, 0.0013423800000000, -0.0004338600000000 ] - [ 0.0013619300000000, 0.0000103300000000, -0.0008451000000000 ] - [ -0.0007642700000000, -0.0013423800000000, -0.0004338600000000 ] - [ 0.0013619300000000, -0.0000103300000000, -0.0008451000000000 ] - [ 0.0066569900000000, 0.0000000000000000, -0.0437350500000000 ] - [ -0.0015062700000000, 0.0000000000000000, -0.0007619400000000 ] - [ -0.0012030700000000, 0.0001605700000000, -0.0004196100000000 ] - [ -0.0013630700000000, 0.0000658100000000, 0.0000243600000000 ] - [ -0.0012030700000000, -0.0001605700000000, -0.0004196100000000 ] - [ -0.0013630700000000, -0.0000658100000000, 0.0000243600000000 ] - [ -0.0013261400000000, 0.0000000000000000, 0.0014198200000000 ] - [ -0.0013106900000000, 0.0000000000000000, 0.0012266200000000 ] - [ -0.0013094000000000, -0.0000340500000000, 0.0011544000000000 ] - [ -0.0012860700000000, -0.0000239900000000, 0.0010788900000000 ] - [ -0.0013094000000000, 0.0000340500000000, 0.0011544000000000 ] - [ -0.0012860700000000, 0.0000239900000000, 0.0010788900000000 ] - [ 0.0012588600000000, 0.0000229700000000, -0.0000450000000000 ] - [ 0.0012394000000000, 0.0000189700000000, -0.0000826800000000 ] - [ 0.0012757400000000, 0.0000000000000000, -0.0002055300000000 ] - [ 0.0012638000000000, 0.0000000000000000, -0.0002611800000000 ] - [ 0.0012588600000000, -0.0000229700000000, -0.0000450000000000 ] - [ 0.0012394000000000, -0.0000189700000000, -0.0000826800000000 ] - [ -0.0007784200000000, 0.0011788100000000, -0.0016430700000000 ] - [ 0.0017713100000000, -0.0000797000000000, -0.0025527600000000 ] - [ 0.0012688000000000, 0.0000000000000000, -0.0012303800000000 ] - [ 0.0013040500000000, 0.0000000000000000, -0.0011744900000000 ] - [ -0.0007784200000000, -0.0011788100000000, -0.0016430700000000 ] - [ 0.0017713100000000, 0.0000797000000000, -0.0025527600000000 ]- atom: 97 displacement: [ 0.0018365610605317, 0.0000000000000000, -0.0098299055677529 ] forces: - [ 0.0014204900000000, 0.0000000000000000, -0.0017791700000000 ] - [ 0.0001832700000000, 0.0000000000000000, -0.0023109000000000 ] - [ -0.0003697700000000, -0.0012892700000000, -0.0007311000000000 ] - [ -0.0014341100000000, -0.0015301100000000, -0.0004145400000000 ] - [ -0.0003697700000000, 0.0012892700000000, -0.0007311000000000 ] - [ -0.0014341100000000, 0.0015301100000000, -0.0004145400000000 ] - [ -0.0015254800000000, 0.0000000000000000, 0.0027757700000000 ] - [ -0.0007748900000000, 0.0000000000000000, 0.0027277400000000 ] - [ -0.0012197300000000, 0.0003854100000000, 0.0017584600000000 ] - [ -0.0008811000000000, 0.0004118100000000, 0.0018082600000000 ] - [ -0.0012197300000000, -0.0003854100000000, 0.0017584600000000 ] - [ -0.0008811000000000, -0.0004118100000000, 0.0018082600000000 ] - [ 0.0007565000000000, -0.0004787400000000, 0.0014310000000000 ] - [ 0.0011379900000000, -0.0004318100000000, 0.0005623400000000 ] - [ 0.0008607800000000, 0.0000000000000000, -0.0000263700000000 ] - [ 0.0011071700000000, 0.0000000000000000, -0.0000924400000000 ] - [ 0.0007565000000000, 0.0004787400000000, 0.0014310000000000 ] - [ 0.0011379900000000, 0.0004318100000000, 0.0005623400000000 ] - [ 0.0014313600000000, -0.0022492600000000, -0.0081834000000000 ] - [ 0.0005071500000000, 0.0009635900000000, -0.0019540000000000 ] - [ 0.0011549300000000, 0.0000000000000000, -0.0016189800000000 ] - [ 0.0009814200000000, 0.0000000000000000, -0.0014935900000000 ] - [ 0.0014313600000000, 0.0022492600000000, -0.0081834000000000 ] - [ 0.0005071500000000, -0.0009635900000000, -0.0019540000000000 ] - [ -0.0025415000000000, 0.0000000000000000, 0.0007845500000000 ] - [ -0.0043679300000000, 0.0000000000000000, 0.0006798100000000 ] - [ -0.0026351500000000, -0.0000014300000000, 0.0006413000000000 ] - [ -0.0031965800000000, 0.0000147500000000, 0.0007001800000000 ] - [ -0.0026351500000000, 0.0000014300000000, 0.0006413000000000 ] - [ -0.0031965800000000, -0.0000147500000000, 0.0007001800000000 ] - [ -0.0095739700000000, 0.0000000000000000, 0.0000608000000000 ] - [ 0.0014011400000000, 0.0000000000000000, -0.0003784700000000 ] - [ -0.0040059500000000, -0.0002103400000000, 0.0007399700000000 ] - [ -0.0017474100000000, -0.0002715100000000, 0.0002824400000000 ] - [ -0.0040059500000000, 0.0002103400000000, 0.0007399700000000 ] - [ -0.0017474100000000, 0.0002715100000000, 0.0002824400000000 ] - [ 0.0026760600000000, 0.0022633700000000, -0.0028222100000000 ] - [ 0.0019374100000000, 0.0002163700000000, -0.0006115900000000 ] - [ 0.0030014600000000, 0.0000000000000000, -0.0007168500000000 ] - [ 0.0029706600000000, 0.0000000000000000, -0.0006951800000000 ] - [ 0.0026760600000000, -0.0022633700000000, -0.0028222100000000 ] - [ 0.0019374100000000, -0.0002163700000000, -0.0006115900000000 ] - [ 0.0017839000000000, 0.0001023100000000, -0.0005000100000000 ] - [ 0.0028465600000000, 0.0000063500000000, -0.0004932000000000 ] - [ 0.0028539600000000, 0.0000000000000000, -0.0004817100000000 ] - [ 0.0029343300000000, 0.0000000000000000, -0.0005084800000000 ] - [ 0.0017839000000000, -0.0001023100000000, -0.0005000100000000 ] - [ 0.0028465600000000, -0.0000063500000000, -0.0004932000000000 ] - [ -0.0015416500000000, 0.0038568200000000, -0.0018912600000000 ] - [ 0.0003263800000000, 0.0017166300000000, 0.0004974200000000 ] - [ -0.0006327700000000, 0.0000000000000000, 0.0007021600000000 ] - [ -0.0005552500000000, 0.0000000000000000, 0.0006244200000000 ] - [ -0.0015416500000000, -0.0038568200000000, -0.0018912600000000 ] - [ 0.0003263800000000, -0.0017166300000000, 0.0004974200000000 ] - [ 0.0002044400000000, -0.0002958200000000, 0.0000875700000000 ] - [ -0.0005668400000000, -0.0001730200000000, 0.0001994700000000 ] - [ -0.0005383500000000, 0.0000000000000000, 0.0002936300000000 ] - [ -0.0006348700000000, 0.0000000000000000, 0.0003128200000000 ] - [ 0.0002044400000000, 0.0002958200000000, 0.0000875700000000 ] - [ -0.0005668400000000, 0.0001730200000000, 0.0001994700000000 ] - [ -0.0014228100000000, 0.0027400600000000, -0.0022440500000000 ] - [ -0.0005610100000000, 0.0006416700000000, -0.0002154200000000 ] - [ -0.0010757900000000, 0.0000000000000000, -0.0000044700000000 ] - [ -0.0010871900000000, 0.0000000000000000, -0.0000419400000000 ] - [ -0.0014228100000000, -0.0027400600000000, -0.0022440500000000 ] - [ -0.0005610100000000, -0.0006416700000000, -0.0002154200000000 ] - [ -0.0004934100000000, 0.0000142000000000, -0.0018340200000000 ] - [ -0.0010152300000000, -0.0002359000000000, -0.0004109400000000 ] - [ -0.0010051800000000, 0.0000000000000000, -0.0002677500000000 ] - [ -0.0010610300000000, 0.0000000000000000, -0.0002381800000000 ] - [ -0.0004934100000000, -0.0000142000000000, -0.0018340200000000 ] - [ -0.0010152300000000, 0.0002359000000000, -0.0004109400000000 ] - [ 0.0006482000000000, 0.0000000000000000, -0.0006151800000000 ] - [ 0.0017149800000000, 0.0000000000000000, -0.0014388100000000 ] - [ 0.0008195000000000, 0.0002632400000000, -0.0001653300000000 ] - [ 0.0012234000000000, 0.0002807200000000, -0.0001677700000000 ] - [ 0.0008195000000000, -0.0002632400000000, -0.0001653300000000 ] - [ 0.0012234000000000, -0.0002807200000000, -0.0001677700000000 ] - [ 0.0055614100000000, 0.0000000000000000, 0.0000672200000000 ] - [ -0.0029759100000000, 0.0000000000000000, -0.0034144100000000 ] - [ 0.0018151700000000, -0.0000848600000000, -0.0000701100000000 ] - [ -0.0003675400000000, -0.0011988300000000, -0.0001878200000000 ] - [ 0.0018151700000000, 0.0000848600000000, -0.0000701100000000 ] - [ -0.0003675400000000, 0.0011988300000000, -0.0001878200000000 ] - [ 0.0005522900000000, 0.0000000000000000, -0.0012453100000000 ] - [ 0.0014798800000000, 0.0000000000000000, -0.0008634900000000 ] - [ 0.0004629600000000, 0.0004337200000000, -0.0009799300000000 ] - [ 0.0008011800000000, 0.0001195400000000, -0.0007342400000000 ] - [ 0.0004629600000000, -0.0004337200000000, -0.0009799300000000 ] - [ 0.0008011800000000, -0.0001195400000000, -0.0007342400000000 ] - [ 0.0075511200000000, 0.0000000000000000, -0.0069091600000000 ] - [ -0.0019544400000000, 0.0000000000000000, 0.0002742900000000 ] - [ 0.0019998800000000, -0.0013342800000000, -0.0006133700000000 ] - [ -0.0001111500000000, -0.0000117900000000, -0.0002042400000000 ] - [ 0.0019998800000000, 0.0013342800000000, -0.0006133700000000 ] - [ -0.0001111500000000, 0.0000117900000000, -0.0002042400000000 ] - [ -0.0092873400000000, 0.0000000000000000, 0.0446740200000000 ] - [ -0.0010447100000000, 0.0000000000000000, 0.0020774800000000 ] - [ -0.0013548800000000, -0.0001651900000000, 0.0017285400000000 ] - [ -0.0011937300000000, -0.0000678400000000, 0.0012889600000000 ] - [ -0.0013548800000000, 0.0001651900000000, 0.0017285400000000 ] - [ -0.0011937300000000, 0.0000678400000000, 0.0012889600000000 ] - [ -0.0012312800000000, 0.0000000000000000, -0.0001065400000000 ] - [ -0.0012459000000000, 0.0000000000000000, 0.0000869700000000 ] - [ -0.0012478800000000, 0.0000346000000000, 0.0001597000000000 ] - [ -0.0012711500000000, 0.0000244800000000, 0.0002349000000000 ] - [ -0.0012478800000000, -0.0000346000000000, 0.0001597000000000 ] - [ -0.0012711500000000, -0.0000244800000000, 0.0002349000000000 ] - [ 0.0012983500000000, -0.0000221600000000, -0.0012678900000000 ] - [ 0.0013183500000000, -0.0000182800000000, -0.0012299900000000 ] - [ 0.0012816100000000, 0.0000000000000000, -0.0011074100000000 ] - [ 0.0012933300000000, 0.0000000000000000, -0.0010521700000000 ] - [ 0.0012983500000000, 0.0000221600000000, -0.0012678900000000 ] - [ 0.0013183500000000, 0.0000182800000000, -0.0012299900000000 ] - [ 0.0033442100000000, -0.0011823900000000, 0.0003178900000000 ] - [ 0.0007564700000000, 0.0000601400000000, 0.0012325500000000 ] - [ 0.0012884700000000, 0.0000000000000000, -0.0000839600000000 ] - [ 0.0012525500000000, 0.0000000000000000, -0.0001397600000000 ] - [ 0.0033442100000000, 0.0011823900000000, 0.0003178900000000 ] - [ 0.0007564700000000, -0.0000601400000000, 0.0012325500000000 ]