# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b49922a-4af1-403b-b82c-43676a4ebfc5/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 Ba2LiReN4 / P2_1/m (11) / materials id 10555](https://mdr.nims.go.jp/datasets/96c32260-9349-41f1-a6c9-1612d41815b8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.508968100000000, 0.000000000000000, 0.051153850000000 ] # a - [ 0.000000000000000, 5.972472460000000, 0.000000000000000 ] # b - [ -2.496295470000000, 0.000000000000000, 6.967913010000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.656726790000000, 0.250000000000000, 0.358878920000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.343273210000000, 0.750000000000000, 0.641121080000000 ] mass: 6.941000 - symbol: N # 3 coordinates: [ 0.531089560000000, 0.494188960000000, 0.735699850000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.468910440000000, 0.994188960000000, 0.264300150000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.468910440000000, 0.505811040000000, 0.264300150000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.531089560000000, 0.005811040000000, 0.735699850000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.882092730000000, 0.250000000000000, 0.632130880000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.117907270000000, 0.750000000000000, 0.367869120000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.874439870000000, 0.250000000000000, 0.038820380000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.125560130000000, 0.750000000000000, 0.961179620000000 ] mass: 14.006700 - symbol: Ba # 11 coordinates: [ 0.735595700000000, 0.750000000000000, 0.055533650000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.264404300000000, 0.250000000000000, 0.944466350000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.194662810000000, 0.250000000000000, 0.423266730000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.805337190000000, 0.750000000000000, 0.576733270000000 ] mass: 137.327000 - symbol: Re # 15 coordinates: [ 0.291395560000000, 0.750000000000000, 0.212800860000000 ] mass: 186.207000 - symbol: Re # 16 coordinates: [ 0.708604440000000, 0.250000000000000, 0.787199140000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.153202837100677, 0.000000000000000, 0.054885809810873 ] # a* - [ 0.000000000000000, 0.167434844898389, 0.000000000000000 ] # b* - [ -0.001124714808778, 0.000000000000000, 0.143112059247394 ] # c*unit_cell: lattice: - [ 6.508968100000000, 0.000000000000000, 0.051153850000000 ] # a - [ 0.000000000000000, 5.972472460000000, 0.000000000000000 ] # b - [ -2.496295470000000, 0.000000000000000, 6.967913010000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.656726790000000, 0.250000000000000, 0.358878920000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.343273210000000, 0.750000000000000, 0.641121080000000 ] mass: 6.941000 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.531089560000000, 0.494188960000000, 0.735699850000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.468910440000000, 0.994188960000000, 0.264300150000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.468910440000000, 0.505811040000000, 0.264300150000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.531089560000000, 0.005811040000000, 0.735699850000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.882092730000000, 0.250000000000000, 0.632130880000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.117907270000000, 0.750000000000000, 0.367869120000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.874439870000000, 0.250000000000000, 0.038820380000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.125560130000000, 0.750000000000000, 0.961179620000000 ] mass: 14.006700 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.735595700000000, 0.750000000000000, 0.055533650000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.264404300000000, 0.250000000000000, 0.944466350000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.194662810000000, 0.250000000000000, 0.423266730000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.805337190000000, 0.750000000000000, 0.576733270000000 ] mass: 137.327000 reduced_to: 14 - symbol: Re # 15 coordinates: [ 0.291395560000000, 0.750000000000000, 0.212800860000000 ] mass: 186.207000 reduced_to: 15 - symbol: Re # 16 coordinates: [ 0.708604440000000, 0.250000000000000, 0.787199140000000 ] mass: 186.207000 reduced_to: 16supercell: lattice: - [ 13.017936199999999, 0.000000000000000, 0.102307700000000 ] # a - [ 0.000000000000000, 11.944944919999999, 0.000000000000000 ] # b - [ -4.992590940000000, 0.000000000000000, 13.935826020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.328363395000000, 0.125000000000000, 0.179439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.828363395000000, 0.125000000000000, 0.179439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.328363395000000, 0.625000000000000, 0.179439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.828363395000000, 0.625000000000000, 0.179439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.328363395000000, 0.125000000000000, 0.679439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.828363395000000, 0.125000000000000, 0.679439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.328363395000000, 0.625000000000000, 0.679439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.828363395000000, 0.625000000000000, 0.679439460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.171636605000000, 0.375000000000000, 0.320560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.671636605000000, 0.375000000000000, 0.320560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.171636605000000, 0.875000000000000, 0.320560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.671636605000000, 0.875000000000000, 0.320560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.171636605000000, 0.375000000000000, 0.820560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.671636605000000, 0.375000000000000, 0.820560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.171636605000000, 0.875000000000000, 0.820560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.671636605000000, 0.875000000000000, 0.820560540000000 ] mass: 6.941000 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.265544780000000, 0.247094480000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.765544780000000, 0.247094480000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.265544780000000, 0.747094480000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.765544780000000, 0.747094480000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.265544780000000, 0.247094480000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.765544780000000, 0.247094480000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.265544780000000, 0.747094480000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.765544780000000, 0.747094480000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.234455220000000, 0.497094480000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.734455220000000, 0.497094480000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.234455220000000, 0.997094480000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.734455220000000, 0.997094480000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.234455220000000, 0.497094480000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.734455220000000, 0.497094480000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.234455220000000, 0.997094480000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.734455220000000, 0.997094480000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.234455220000000, 0.252905520000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.734455220000000, 0.252905520000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.234455220000000, 0.752905520000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.734455220000000, 0.752905520000000, 0.132150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.234455220000000, 0.252905520000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.734455220000000, 0.252905520000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.234455220000000, 0.752905520000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.734455220000000, 0.752905520000000, 0.632150075000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.265544780000000, 0.002905520000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.765544780000000, 0.002905520000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.265544780000000, 0.502905520000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.765544780000000, 0.502905520000000, 0.367849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.265544780000000, 0.002905520000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.765544780000000, 0.002905520000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.265544780000000, 0.502905520000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.765544780000000, 0.502905520000000, 0.867849925000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.441046365000000, 0.125000000000000, 0.316065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.941046365000000, 0.125000000000000, 0.316065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.441046365000000, 0.625000000000000, 0.316065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.941046365000000, 0.625000000000000, 0.316065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.441046365000000, 0.125000000000000, 0.816065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.941046365000000, 0.125000000000000, 0.816065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.441046365000000, 0.625000000000000, 0.816065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.941046365000000, 0.625000000000000, 0.816065440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.058953635000000, 0.375000000000000, 0.183934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.558953635000000, 0.375000000000000, 0.183934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.058953635000000, 0.875000000000000, 0.183934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.558953635000000, 0.875000000000000, 0.183934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.058953635000000, 0.375000000000000, 0.683934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.558953635000000, 0.375000000000000, 0.683934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.058953635000000, 0.875000000000000, 0.683934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.558953635000000, 0.875000000000000, 0.683934560000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 65 coordinates: [ 0.437219935000000, 0.125000000000000, 0.019410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.937219935000000, 0.125000000000000, 0.019410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.437219935000000, 0.625000000000000, 0.019410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.937219935000000, 0.625000000000000, 0.019410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.437219935000000, 0.125000000000000, 0.519410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 70 coordinates: [ 0.937219935000000, 0.125000000000000, 0.519410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 71 coordinates: [ 0.437219935000000, 0.625000000000000, 0.519410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 72 coordinates: [ 0.937219935000000, 0.625000000000000, 0.519410190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 73 coordinates: [ 0.062780065000000, 0.375000000000000, 0.480589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.562780065000000, 0.375000000000000, 0.480589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.062780065000000, 0.875000000000000, 0.480589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.562780065000000, 0.875000000000000, 0.480589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.062780065000000, 0.375000000000000, 0.980589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.562780065000000, 0.375000000000000, 0.980589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.062780065000000, 0.875000000000000, 0.980589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.562780065000000, 0.875000000000000, 0.980589810000000 ] mass: 14.006700 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.367797850000000, 0.375000000000000, 0.027766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.867797850000000, 0.375000000000000, 0.027766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.367797850000000, 0.875000000000000, 0.027766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.867797850000000, 0.875000000000000, 0.027766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.367797850000000, 0.375000000000000, 0.527766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.867797850000000, 0.375000000000000, 0.527766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.367797850000000, 0.875000000000000, 0.527766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.867797850000000, 0.875000000000000, 0.527766825000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.132202150000000, 0.125000000000000, 0.472233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.632202150000000, 0.125000000000000, 0.472233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.132202150000000, 0.625000000000000, 0.472233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.632202150000000, 0.625000000000000, 0.472233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.132202150000000, 0.125000000000000, 0.972233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 94 coordinates: [ 0.632202150000000, 0.125000000000000, 0.972233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 95 coordinates: [ 0.132202150000000, 0.625000000000000, 0.972233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 96 coordinates: [ 0.632202150000000, 0.625000000000000, 0.972233175000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.097331405000000, 0.125000000000000, 0.211633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.597331405000000, 0.125000000000000, 0.211633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.097331405000000, 0.625000000000000, 0.211633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.597331405000000, 0.625000000000000, 0.211633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.097331405000000, 0.125000000000000, 0.711633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.597331405000000, 0.125000000000000, 0.711633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.097331405000000, 0.625000000000000, 0.711633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.597331405000000, 0.625000000000000, 0.711633365000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.402668595000000, 0.375000000000000, 0.288366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.902668595000000, 0.375000000000000, 0.288366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.402668595000000, 0.875000000000000, 0.288366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.902668595000000, 0.875000000000000, 0.288366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.402668595000000, 0.375000000000000, 0.788366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.902668595000000, 0.375000000000000, 0.788366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.402668595000000, 0.875000000000000, 0.788366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.902668595000000, 0.875000000000000, 0.788366635000000 ] mass: 137.327000 reduced_to: 105 - symbol: Re # 113 coordinates: [ 0.145697780000000, 0.375000000000000, 0.106400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 114 coordinates: [ 0.645697780000000, 0.375000000000000, 0.106400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 115 coordinates: [ 0.145697780000000, 0.875000000000000, 0.106400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 116 coordinates: [ 0.645697780000000, 0.875000000000000, 0.106400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 117 coordinates: [ 0.145697780000000, 0.375000000000000, 0.606400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 118 coordinates: [ 0.645697780000000, 0.375000000000000, 0.606400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 119 coordinates: [ 0.145697780000000, 0.875000000000000, 0.606400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 120 coordinates: [ 0.645697780000000, 0.875000000000000, 0.606400430000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 121 coordinates: [ 0.354302220000000, 0.125000000000000, 0.393599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 122 coordinates: [ 0.854302220000000, 0.125000000000000, 0.393599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 123 coordinates: [ 0.354302220000000, 0.625000000000000, 0.393599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 124 coordinates: [ 0.854302220000000, 0.625000000000000, 0.393599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 125 coordinates: [ 0.354302220000000, 0.125000000000000, 0.893599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 126 coordinates: [ 0.854302220000000, 0.125000000000000, 0.893599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 127 coordinates: [ 0.354302220000000, 0.625000000000000, 0.893599570000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 128 coordinates: [ 0.854302220000000, 0.625000000000000, 0.893599570000000 ] mass: 186.207000 reduced_to: 121displacements:- atom: 1 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ -0.0413462000000000, 0.0000000000000000, -0.0197431900000000 ] - [ 0.0023804800000000, 0.0000000000000000, 0.0012296800000000 ] - [ 0.0017962200000000, 0.0000000000000000, 0.0010441100000000 ] - [ 0.0023164500000000, 0.0000000000000000, 0.0012192500000000 ] - [ 0.0020240700000000, 0.0000000000000000, 0.0009493000000000 ] - [ 0.0020877000000000, 0.0000000000000000, 0.0012987000000000 ] - [ 0.0020970200000000, 0.0000000000000000, 0.0011510000000000 ] - [ 0.0020944300000000, 0.0000000000000000, 0.0012749100000000 ] - [ -0.0022379800000000, -0.0000553500000000, -0.0016870600000000 ] - [ -0.0020120200000000, 0.0000761500000000, -0.0010314200000000 ] - [ -0.0022379800000000, 0.0000553500000000, -0.0016870600000000 ] - [ -0.0020120200000000, -0.0000761500000000, -0.0010314200000000 ] - [ -0.0024109500000000, 0.0001893800000000, -0.0011334500000000 ] - [ -0.0019256500000000, 0.0000245400000000, -0.0011652700000000 ] - [ -0.0024109500000000, -0.0001893800000000, -0.0011334500000000 ] - [ -0.0019256500000000, -0.0000245400000000, -0.0011652700000000 ] - [ 0.0013541600000000, -0.0004481100000000, 0.0011804200000000 ] - [ -0.0003622300000000, 0.0012607300000000, -0.0011544000000000 ] - [ 0.0002676800000000, 0.0012405700000000, -0.0005282400000000 ] - [ -0.0000269300000000, 0.0012570900000000, -0.0008395500000000 ] - [ 0.0012331200000000, -0.0003690300000000, -0.0006754800000000 ] - [ -0.0003235700000000, 0.0012964300000000, -0.0008729300000000 ] - [ 0.0003425900000000, 0.0013642700000000, -0.0007981500000000 ] - [ -0.0001786700000000, 0.0012801300000000, -0.0008583600000000 ] - [ 0.0005741600000000, 0.0022899700000000, 0.0010046000000000 ] - [ -0.0005882300000000, 0.0008135800000000, 0.0007093300000000 ] - [ 0.0108697400000000, 0.0105068700000000, 0.0054479200000000 ] - [ -0.0006832900000000, 0.0015289700000000, 0.0008284400000000 ] - [ -0.0000846900000000, 0.0011402600000000, 0.0008256700000000 ] - [ -0.0001731000000000, 0.0010923900000000, 0.0006436400000000 ] - [ 0.0000489800000000, 0.0014033900000000, 0.0009673500000000 ] - [ -0.0001932800000000, 0.0012382100000000, 0.0006350500000000 ] - [ 0.0108697400000000, -0.0105068700000000, 0.0054479200000000 ] - [ -0.0006832900000000, -0.0015289700000000, 0.0008284400000000 ] - [ 0.0005741600000000, -0.0022899700000000, 0.0010046000000000 ] - [ -0.0005882300000000, -0.0008135800000000, 0.0007093300000000 ] - [ 0.0000489800000000, -0.0014033900000000, 0.0009673500000000 ] - [ -0.0001932800000000, -0.0012382100000000, 0.0006350500000000 ] - [ -0.0000846900000000, -0.0011402600000000, 0.0008256700000000 ] - [ -0.0001731000000000, -0.0010923900000000, 0.0006436400000000 ] - [ 0.0013541600000000, 0.0004481100000000, 0.0011804200000000 ] - [ -0.0003622300000000, -0.0012607300000000, -0.0011544000000000 ] - [ 0.0002676800000000, -0.0012405700000000, -0.0005282400000000 ] - [ -0.0000269300000000, -0.0012570900000000, -0.0008395500000000 ] - [ 0.0012331200000000, 0.0003690300000000, -0.0006754800000000 ] - [ -0.0003235700000000, -0.0012964300000000, -0.0008729300000000 ] - [ 0.0003425900000000, -0.0013642700000000, -0.0007981500000000 ] - [ -0.0001786700000000, -0.0012801300000000, -0.0008583600000000 ] - [ 0.0006352900000000, 0.0000000000000000, -0.0012646000000000 ] - [ -0.0081922400000000, 0.0000000000000000, -0.0019467700000000 ] - [ -0.0071094700000000, 0.0000000000000000, -0.0024476800000000 ] - [ -0.0076539000000000, 0.0000000000000000, -0.0023262900000000 ] - [ -0.0083889400000000, 0.0000000000000000, -0.0015612000000000 ] - [ -0.0073419300000000, 0.0000000000000000, -0.0028494500000000 ] - [ -0.0072455800000000, 0.0000000000000000, -0.0025498200000000 ] - [ -0.0073034100000000, 0.0000000000000000, -0.0027513600000000 ] - [ 0.0051546600000000, 0.0002266400000000, 0.0040124200000000 ] - [ 0.0063927900000000, -0.0008827600000000, 0.0028335500000000 ] - [ 0.0051546600000000, -0.0002266400000000, 0.0040124200000000 ] - [ 0.0063927900000000, 0.0008827600000000, 0.0028335500000000 ] - [ 0.0074382200000000, -0.0000638600000000, 0.0024888400000000 ] - [ 0.0071762800000000, -0.0000555500000000, 0.0026052500000000 ] - [ 0.0074382200000000, 0.0000638600000000, 0.0024888400000000 ] - [ 0.0071762800000000, 0.0000555500000000, 0.0026052500000000 ] - [ -0.0045160700000000, 0.0000000000000000, 0.0072532800000000 ] - [ -0.0029887100000000, 0.0000000000000000, -0.0005858200000000 ] - [ -0.0023231300000000, 0.0000000000000000, -0.0000136500000000 ] - [ -0.0028445700000000, 0.0000000000000000, -0.0002349300000000 ] - [ -0.0027236900000000, 0.0000000000000000, -0.0007114900000000 ] - [ -0.0024762500000000, 0.0000000000000000, 0.0000926900000000 ] - [ -0.0024482500000000, 0.0000000000000000, 0.0002532700000000 ] - [ -0.0024882600000000, 0.0000000000000000, 0.0001207500000000 ] - [ 0.0025109700000000, -0.0000212500000000, 0.0000894100000000 ] - [ 0.0024803000000000, -0.0001139100000000, -0.0002166200000000 ] - [ 0.0025109700000000, 0.0000212500000000, 0.0000894100000000 ] - [ 0.0024803000000000, 0.0001139100000000, -0.0002166200000000 ] - [ 0.0019588700000000, -0.0000284400000000, -0.0020869300000000 ] - [ 0.0025084400000000, -0.0002159600000000, 0.0001676900000000 ] - [ 0.0019588700000000, 0.0000284400000000, -0.0020869300000000 ] - [ 0.0025084400000000, 0.0002159600000000, 0.0001676900000000 ] - [ -0.0012978100000000, 0.0016983800000000, 0.0003044000000000 ] - [ 0.0004078900000000, 0.0000768500000000, 0.0009553100000000 ] - [ -0.0012978100000000, -0.0016983800000000, 0.0003044000000000 ] - [ 0.0004078900000000, -0.0000768500000000, 0.0009553100000000 ] - [ -0.0004397000000000, 0.0001366600000000, 0.0008023500000000 ] - [ -0.0004561000000000, 0.0000614100000000, 0.0008654700000000 ] - [ -0.0004397000000000, -0.0001366600000000, 0.0008023500000000 ] - [ -0.0004561000000000, -0.0000614100000000, 0.0008654700000000 ] - [ 0.0003064700000000, 0.0000000000000000, -0.0011074200000000 ] - [ 0.0010177600000000, 0.0000000000000000, -0.0001250300000000 ] - [ 0.0004755900000000, 0.0000000000000000, -0.0009890700000000 ] - [ 0.0003976500000000, 0.0000000000000000, -0.0008208900000000 ] - [ 0.0005841100000000, 0.0000000000000000, 0.0031583800000000 ] - [ 0.0015520300000000, 0.0000000000000000, -0.0009226400000000 ] - [ 0.0001942100000000, 0.0000000000000000, -0.0002982600000000 ] - [ 0.0006235900000000, 0.0000000000000000, -0.0010000900000000 ] - [ 0.0165399500000000, 0.0000000000000000, -0.0007772200000000 ] - [ 0.0149016000000000, 0.0000000000000000, 0.0030566400000000 ] - [ 0.0061998000000000, 0.0000000000000000, 0.0005095100000000 ] - [ 0.0057269600000000, 0.0000000000000000, 0.0011785200000000 ] - [ 0.0055221400000000, 0.0000000000000000, 0.0008494500000000 ] - [ 0.0063055500000000, 0.0000000000000000, 0.0010203900000000 ] - [ 0.0057876100000000, 0.0000000000000000, 0.0011032000000000 ] - [ 0.0060481300000000, 0.0000000000000000, 0.0010798300000000 ] - [ -0.0073152600000000, 0.0018806200000000, -0.0007217600000000 ] - [ -0.0052930200000000, 0.0000148800000000, -0.0011610500000000 ] - [ -0.0073152600000000, -0.0018806200000000, -0.0007217600000000 ] - [ -0.0052930200000000, -0.0000148800000000, -0.0011610500000000 ] - [ -0.0058066600000000, 0.0003974600000000, -0.0012629800000000 ] - [ -0.0058257000000000, -0.0000062000000000, -0.0005030800000000 ] - [ -0.0058066600000000, -0.0003974600000000, -0.0012629800000000 ] - [ -0.0058257000000000, 0.0000062000000000, -0.0005030800000000 ] - [ -0.0011012100000000, -0.0033362200000000, 0.0010259400000000 ] - [ -0.0040227100000000, 0.0002645500000000, -0.0004156200000000 ] - [ -0.0011012100000000, 0.0033362200000000, 0.0010259400000000 ] - [ -0.0040227100000000, -0.0002645500000000, -0.0004156200000000 ] - [ -0.0047863500000000, 0.0001394700000000, -0.0001107000000000 ] - [ -0.0045981900000000, 0.0000785000000000, 0.0000835200000000 ] - [ -0.0047863500000000, -0.0001394700000000, -0.0001107000000000 ] - [ -0.0045981900000000, -0.0000785000000000, 0.0000835200000000 ] - [ 0.0002886400000000, 0.0000000000000000, -0.0021281400000000 ] - [ 0.0051722000000000, 0.0000000000000000, -0.0001184200000000 ] - [ 0.0046691900000000, 0.0000000000000000, -0.0001518600000000 ] - [ 0.0048273900000000, 0.0000000000000000, -0.0000327700000000 ] - [ 0.0029173600000000, 0.0000000000000000, -0.0036745400000000 ] - [ 0.0051372700000000, 0.0000000000000000, 0.0003303800000000 ] - [ 0.0046130800000000, 0.0000000000000000, 0.0001531300000000 ] - [ 0.0049995900000000, 0.0000000000000000, 0.0002991800000000 ]- atom: 1 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ 0.0457293200000000, 0.0000000000000000, 0.0222721100000000 ] - [ 0.0017968500000000, 0.0000000000000000, 0.0011336800000000 ] - [ 0.0023689700000000, 0.0000000000000000, 0.0013341600000000 ] - [ 0.0018550500000000, 0.0000000000000000, 0.0011492900000000 ] - [ 0.0021473300000000, 0.0000000000000000, 0.0014161300000000 ] - [ 0.0020763700000000, 0.0000000000000000, 0.0010659500000000 ] - [ 0.0020558500000000, 0.0000000000000000, 0.0012184200000000 ] - [ 0.0020632500000000, 0.0000000000000000, 0.0010925100000000 ] - [ -0.0019167100000000, 0.0000613500000000, -0.0006900800000000 ] - [ -0.0021690400000000, -0.0000816100000000, -0.0013327800000000 ] - [ -0.0019167100000000, -0.0000613500000000, -0.0006900800000000 ] - [ -0.0021690400000000, 0.0000816100000000, -0.0013327800000000 ] - [ -0.0017647100000000, -0.0001997300000000, -0.0012345100000000 ] - [ -0.0022454600000000, -0.0000276900000000, -0.0012097500000000 ] - [ -0.0017647100000000, 0.0001997300000000, -0.0012345100000000 ] - [ -0.0022454600000000, 0.0000276900000000, -0.0012097500000000 ] - [ -0.0011827000000000, 0.0028422100000000, -0.0027167000000000 ] - [ 0.0005357900000000, 0.0011267400000000, -0.0003805100000000 ] - [ -0.0000896100000000, 0.0011428100000000, -0.0009962800000000 ] - [ 0.0002092700000000, 0.0011268800000000, -0.0006861100000000 ] - [ -0.0010486400000000, 0.0027493200000000, -0.0008544800000000 ] - [ 0.0005043300000000, 0.0010828000000000, -0.0006509900000000 ] - [ -0.0001602500000000, 0.0010205000000000, -0.0007276700000000 ] - [ 0.0003596100000000, 0.0011014200000000, -0.0006676700000000 ] - [ -0.0007465300000000, 0.0000915000000000, 0.0005212600000000 ] - [ 0.0004062500000000, 0.0015687800000000, 0.0008168500000000 ] - [ -0.0111882400000000, -0.0085006400000000, -0.0041060100000000 ] - [ 0.0005050100000000, 0.0008708100000000, 0.0007038900000000 ] - [ -0.0000940000000000, 0.0012463900000000, 0.0007021900000000 ] - [ -0.0000029300000000, 0.0012973100000000, 0.0008843800000000 ] - [ -0.0002263600000000, 0.0009881700000000, 0.0005614200000000 ] - [ 0.0000153000000000, 0.0011455900000000, 0.0008918900000000 ] - [ -0.0111882400000000, 0.0085006400000000, -0.0041060100000000 ] - [ 0.0005050100000000, -0.0008708100000000, 0.0007038900000000 ] - [ -0.0007465300000000, -0.0000915000000000, 0.0005212600000000 ] - [ 0.0004062500000000, -0.0015687800000000, 0.0008168500000000 ] - [ -0.0002263600000000, -0.0009881700000000, 0.0005614200000000 ] - [ 0.0000153000000000, -0.0011455900000000, 0.0008918900000000 ] - [ -0.0000940000000000, -0.0012463900000000, 0.0007021900000000 ] - [ -0.0000029300000000, -0.0012973100000000, 0.0008843800000000 ] - [ -0.0011827000000000, -0.0028422100000000, -0.0027167000000000 ] - [ 0.0005357900000000, -0.0011267400000000, -0.0003805100000000 ] - [ -0.0000896100000000, -0.0011428100000000, -0.0009962800000000 ] - [ 0.0002092700000000, -0.0011268800000000, -0.0006861100000000 ] - [ -0.0010486400000000, -0.0027493200000000, -0.0008544800000000 ] - [ 0.0005043300000000, -0.0010828000000000, -0.0006509900000000 ] - [ -0.0001602500000000, -0.0010205000000000, -0.0007276700000000 ] - [ 0.0003596100000000, -0.0011014200000000, -0.0006676700000000 ] - [ -0.0152121700000000, 0.0000000000000000, -0.0036501400000000 ] - [ -0.0063432200000000, 0.0000000000000000, -0.0031627500000000 ] - [ -0.0074511000000000, 0.0000000000000000, -0.0026408100000000 ] - [ -0.0069147400000000, 0.0000000000000000, -0.0027591000000000 ] - [ -0.0061639200000000, 0.0000000000000000, -0.0035320700000000 ] - [ -0.0072235700000000, 0.0000000000000000, -0.0022411400000000 ] - [ -0.0073096700000000, 0.0000000000000000, -0.0025435900000000 ] - [ -0.0072479900000000, 0.0000000000000000, -0.0023445800000000 ] - [ 0.0093825800000000, -0.0002408800000000, 0.0010925500000000 ] - [ 0.0081622300000000, 0.0008716900000000, 0.0022601000000000 ] - [ 0.0093825800000000, 0.0002408800000000, 0.0010925500000000 ] - [ 0.0081622300000000, -0.0008716900000000, 0.0022601000000000 ] - [ 0.0071245700000000, 0.0000634900000000, 0.0026012500000000 ] - [ 0.0073834100000000, 0.0000560400000000, 0.0024858300000000 ] - [ 0.0071245700000000, -0.0000634900000000, 0.0026012500000000 ] - [ 0.0073834100000000, -0.0000560400000000, 0.0024858300000000 ] - [ -0.0004843400000000, 0.0000000000000000, -0.0070278800000000 ] - [ -0.0020064300000000, 0.0000000000000000, 0.0007961400000000 ] - [ -0.0026743700000000, 0.0000000000000000, 0.0002121600000000 ] - [ -0.0021575600000000, 0.0000000000000000, 0.0004306700000000 ] - [ -0.0022751700000000, 0.0000000000000000, 0.0009338800000000 ] - [ -0.0025280500000000, 0.0000000000000000, 0.0000870500000000 ] - [ -0.0025502900000000, 0.0000000000000000, -0.0000566000000000 ] - [ -0.0025088300000000, 0.0000000000000000, 0.0000801600000000 ] - [ 0.0024891600000000, 0.0000216100000000, -0.0002772700000000 ] - [ 0.0025210600000000, 0.0001152600000000, 0.0000276800000000 ] - [ 0.0024891600000000, -0.0000216100000000, -0.0002772700000000 ] - [ 0.0025210600000000, -0.0001152600000000, 0.0000276800000000 ] - [ 0.0030344100000000, 0.0000269700000000, 0.0018746900000000 ] - [ 0.0024924100000000, 0.0002152600000000, -0.0003515800000000 ] - [ 0.0030344100000000, -0.0000269700000000, 0.0018746900000000 ] - [ 0.0024924100000000, -0.0002152600000000, -0.0003515800000000 ] - [ 0.0003942900000000, -0.0016980700000000, 0.0013536000000000 ] - [ -0.0012815800000000, -0.0000508900000000, 0.0006719700000000 ] - [ 0.0003942900000000, 0.0016980700000000, 0.0013536000000000 ] - [ -0.0012815800000000, 0.0000508900000000, 0.0006719700000000 ] - [ -0.0004360100000000, -0.0001415800000000, 0.0008395600000000 ] - [ -0.0004224000000000, -0.0000713800000000, 0.0007742800000000 ] - [ -0.0004360100000000, 0.0001415800000000, 0.0008395600000000 ] - [ -0.0004224000000000, 0.0000713800000000, 0.0007742800000000 ] - [ 0.0005897100000000, 0.0000000000000000, -0.0005336200000000 ] - [ -0.0001502600000000, 0.0000000000000000, -0.0015340300000000 ] - [ 0.0004063200000000, 0.0000000000000000, -0.0006654400000000 ] - [ 0.0004991400000000, 0.0000000000000000, -0.0008408800000000 ] - [ 0.0003215600000000, 0.0000000000000000, -0.0047925800000000 ] - [ -0.0006591600000000, 0.0000000000000000, -0.0007078400000000 ] - [ 0.0007015100000000, 0.0000000000000000, -0.0013161100000000 ] - [ 0.0002704200000000, 0.0000000000000000, -0.0006386500000000 ] - [ -0.0048241000000000, 0.0000000000000000, 0.0028613600000000 ] - [ -0.0029351700000000, 0.0000000000000000, -0.0010058100000000 ] - [ 0.0056836900000000, 0.0000000000000000, 0.0015357000000000 ] - [ 0.0061353700000000, 0.0000000000000000, 0.0008814800000000 ] - [ 0.0063163400000000, 0.0000000000000000, 0.0011745200000000 ] - [ 0.0055666900000000, 0.0000000000000000, 0.0010370400000000 ] - [ 0.0061054000000000, 0.0000000000000000, 0.0009483100000000 ] - [ 0.0058370800000000, 0.0000000000000000, 0.0009810000000000 ] - [ -0.0045640500000000, -0.0019058300000000, -0.0013550000000000 ] - [ -0.0065808600000000, 0.0000119800000000, -0.0008660200000000 ] - [ -0.0045640500000000, 0.0019058300000000, -0.0013550000000000 ] - [ -0.0065808600000000, -0.0000119800000000, -0.0008660200000000 ] - [ -0.0060479700000000, -0.0003718200000000, -0.0007772400000000 ] - [ -0.0060450500000000, -0.0000006100000000, -0.0015391000000000 ] - [ -0.0060479700000000, 0.0003718200000000, -0.0007772400000000 ] - [ -0.0060450500000000, 0.0000006100000000, -0.0015391000000000 ] - [ -0.0082774700000000, 0.0033642600000000, -0.0010435700000000 ] - [ -0.0053337400000000, -0.0002646400000000, 0.0003986900000000 ] - [ -0.0082774700000000, -0.0033642600000000, -0.0010435700000000 ] - [ -0.0053337400000000, 0.0002646400000000, 0.0003986900000000 ] - [ -0.0045758200000000, -0.0001402100000000, 0.0001027700000000 ] - [ -0.0047719100000000, -0.0000769200000000, -0.0001010300000000 ] - [ -0.0045758200000000, 0.0001402100000000, 0.0001027700000000 ] - [ -0.0047719100000000, 0.0000769200000000, -0.0001010300000000 ] - [ 0.0091454000000000, 0.0000000000000000, 0.0021177700000000 ] - [ 0.0041971500000000, 0.0000000000000000, 0.0001148300000000 ] - [ 0.0046961500000000, 0.0000000000000000, 0.0001713300000000 ] - [ 0.0045493000000000, 0.0000000000000000, 0.0000525500000000 ] - [ 0.0064401500000000, 0.0000000000000000, 0.0036545500000000 ] - [ 0.0042345300000000, 0.0000000000000000, -0.0003078700000000 ] - [ 0.0047599900000000, 0.0000000000000000, -0.0001571200000000 ] - [ 0.0043759100000000, 0.0000000000000000, -0.0002951000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027640100000000, -0.0633795200000000, 0.0016815000000000 ] - [ 0.0020808600000000, -0.0002146200000000, 0.0011852400000000 ] - [ 0.0020907800000000, 0.0010588300000000, 0.0011908800000000 ] - [ 0.0020807600000000, 0.0002249800000000, 0.0011892400000000 ] - [ 0.0020797900000000, -0.0000684800000000, 0.0011878800000000 ] - [ 0.0020873900000000, -0.0000660700000000, 0.0011850600000000 ] - [ 0.0020799600000000, 0.0000564900000000, 0.0011832500000000 ] - [ 0.0020791200000000, 0.0000653400000000, 0.0011870000000000 ] - [ -0.0021471100000000, 0.0002765700000000, -0.0006332900000000 ] - [ -0.0020048000000000, -0.0000076800000000, -0.0010589900000000 ] - [ -0.0020153700000000, 0.0002719900000000, -0.0017349700000000 ] - [ -0.0021614500000000, 0.0000003300000000, -0.0013128500000000 ] - [ -0.0018887300000000, 0.0000359200000000, -0.0013919200000000 ] - [ -0.0020624300000000, -0.0000043000000000, -0.0012195900000000 ] - [ -0.0022767500000000, 0.0000512400000000, -0.0009784700000000 ] - [ -0.0021069600000000, 0.0000007400000000, -0.0011555400000000 ] - [ 0.0000018300000000, 0.0016666900000000, -0.0016925200000000 ] - [ 0.0000551200000000, 0.0014174700000000, -0.0008478200000000 ] - [ 0.0002884300000000, 0.0003430200000000, -0.0003615000000000 ] - [ 0.0001245400000000, 0.0009487300000000, -0.0006512300000000 ] - [ -0.0000618000000000, 0.0015319000000000, -0.0005507300000000 ] - [ 0.0000496400000000, 0.0015437000000000, -0.0007098900000000 ] - [ 0.0003096500000000, 0.0006310600000000, -0.0009371300000000 ] - [ 0.0001158900000000, 0.0008607400000000, -0.0008114100000000 ] - [ -0.0017679000000000, -0.0023005400000000, 0.0002505000000000 ] - [ -0.0001528700000000, 0.0008017700000000, 0.0007334600000000 ] - [ 0.0082797200000000, 0.0207676400000000, 0.0073724100000000 ] - [ -0.0000613100000000, 0.0016320800000000, 0.0008883200000000 ] - [ -0.0000901900000000, 0.0010883200000000, 0.0007592700000000 ] - [ -0.0000781000000000, 0.0010685300000000, 0.0008121300000000 ] - [ -0.0000898000000000, 0.0013004800000000, 0.0007621200000000 ] - [ -0.0001143800000000, 0.0012776600000000, 0.0007524200000000 ] - [ -0.0091461300000000, 0.0192757200000000, -0.0063203900000000 ] - [ -0.0001169600000000, -0.0007530300000000, 0.0006403500000000 ] - [ 0.0016018000000000, -0.0046759900000000, 0.0012846000000000 ] - [ -0.0000292100000000, -0.0015814100000000, 0.0007953800000000 ] - [ -0.0000923200000000, -0.0010830700000000, 0.0007660300000000 ] - [ -0.0000658900000000, -0.0011035200000000, 0.0007775600000000 ] - [ -0.0000905800000000, -0.0012978600000000, 0.0007695000000000 ] - [ -0.0001005200000000, -0.0013186300000000, 0.0007175100000000 ] - [ 0.0001728700000000, -0.0007483700000000, 0.0001636900000000 ] - [ 0.0001291200000000, -0.0009687900000000, -0.0006799800000000 ] - [ -0.0001015000000000, -0.0020372700000000, -0.0011654100000000 ] - [ 0.0000520900000000, -0.0014420100000000, -0.0008792900000000 ] - [ 0.0002476600000000, -0.0008531700000000, -0.0009752800000000 ] - [ 0.0001330800000000, -0.0008399000000000, -0.0008163400000000 ] - [ -0.0001332400000000, -0.0017601000000000, -0.0005918100000000 ] - [ 0.0000594700000000, -0.0015310000000000, -0.0007187300000000 ] - [ -0.0072919000000000, 0.0054526600000000, -0.0025676300000000 ] - [ -0.0072755100000000, 0.0001897700000000, -0.0025483600000000 ] - [ -0.0072778100000000, -0.0006392900000000, -0.0025482400000000 ] - [ -0.0072745200000000, -0.0001894100000000, -0.0025497400000000 ] - [ -0.0072786300000000, -0.0000054200000000, -0.0025455800000000 ] - [ -0.0072798000000000, 0.0002998500000000, -0.0025468100000000 ] - [ -0.0072708000000000, -0.0000562200000000, -0.0025508200000000 ] - [ -0.0072695500000000, -0.0002527400000000, -0.0025521600000000 ] - [ 0.0100874800000000, -0.0001163800000000, 0.0009053400000000 ] - [ 0.0059976800000000, -0.0004785200000000, 0.0028846100000000 ] - [ 0.0044522500000000, -0.0001086600000000, 0.0042058600000000 ] - [ 0.0085486600000000, -0.0004753400000000, 0.0022147600000000 ] - [ 0.0072353600000000, -0.0000048700000000, 0.0026410100000000 ] - [ 0.0073113500000000, 0.0000033600000000, 0.0025073500000000 ] - [ 0.0073257500000000, -0.0000060700000000, 0.0024532900000000 ] - [ 0.0072456800000000, 0.0000019700000000, 0.0025899400000000 ] - [ -0.0024966000000000, 0.0014799800000000, 0.0000717300000000 ] - [ -0.0024983500000000, 0.0005886500000000, 0.0000962000000000 ] - [ -0.0024964800000000, -0.0003262000000000, 0.0001089000000000 ] - [ -0.0024971200000000, -0.0006015800000000, 0.0001084600000000 ] - [ -0.0024971300000000, -0.0002146300000000, 0.0001106700000000 ] - [ -0.0025004500000000, 0.0000296900000000, 0.0000937700000000 ] - [ -0.0025001900000000, -0.0000503300000000, 0.0000908700000000 ] - [ -0.0024963300000000, -0.0000395000000000, 0.0001071200000000 ] - [ 0.0025315900000000, -0.0000103300000000, -0.0002689700000000 ] - [ 0.0023554700000000, 0.0000194200000000, -0.0004967400000000 ] - [ 0.0024700500000000, -0.0000108800000000, 0.0000828300000000 ] - [ 0.0026426000000000, 0.0000177100000000, 0.0002976700000000 ] - [ 0.0036183900000000, -0.0000992900000000, 0.0030384300000000 ] - [ 0.0024296400000000, -0.0000078000000000, 0.0001991500000000 ] - [ 0.0013807600000000, -0.0000940500000000, -0.0032446300000000 ] - [ 0.0025709200000000, -0.0000080800000000, -0.0003867400000000 ] - [ 0.0008332800000000, 0.0016990900000000, -0.0012832000000000 ] - [ -0.0012403900000000, -0.0000424800000000, 0.0004077600000000 ] - [ -0.0017553900000000, 0.0016774900000000, 0.0029115400000000 ] - [ 0.0003297500000000, -0.0000711700000000, 0.0012206900000000 ] - [ -0.0004298700000000, 0.0000838200000000, 0.0010115600000000 ] - [ -0.0004692500000000, -0.0000147000000000, 0.0008011600000000 ] - [ -0.0004790900000000, 0.0000961100000000, 0.0006305200000000 ] - [ -0.0004409300000000, 0.0000044700000000, 0.0008399500000000 ] - [ 0.0004590900000000, -0.0002837600000000, -0.0008134100000000 ] - [ 0.0004520400000000, -0.0000201500000000, -0.0008292500000000 ] - [ 0.0004549900000000, 0.0001504000000000, -0.0008259100000000 ] - [ 0.0004663400000000, 0.0001159900000000, -0.0008289200000000 ] - [ 0.0004680500000000, -0.0035279100000000, -0.0007946500000000 ] - [ 0.0004555400000000, -0.0002648700000000, -0.0008151300000000 ] - [ 0.0004650100000000, 0.0016439100000000, -0.0008066400000000 ] - [ 0.0004607800000000, 0.0002996500000000, -0.0008150600000000 ] - [ 0.0059906900000000, -0.0036687500000000, 0.0010246200000000 ] - [ 0.0059086500000000, -0.0019535100000000, 0.0010189200000000 ] - [ 0.0059578000000000, 0.0016166600000000, 0.0010337000000000 ] - [ 0.0059472300000000, 0.0004839600000000, 0.0010461600000000 ] - [ 0.0059297700000000, -0.0001654000000000, 0.0010223800000000 ] - [ 0.0059436300000000, -0.0001410000000000, 0.0010399700000000 ] - [ 0.0059615500000000, 0.0001300000000000, 0.0010422900000000 ] - [ 0.0059551800000000, 0.0001173400000000, 0.0010392600000000 ] - [ -0.0049816900000000, 0.0057706500000000, 0.0034189100000000 ] - [ -0.0064490300000000, 0.0000427300000000, -0.0006685900000000 ] - [ -0.0069030600000000, 0.0056911900000000, -0.0054556000000000 ] - [ -0.0054599600000000, 0.0000088500000000, -0.0013817600000000 ] - [ -0.0059492600000000, 0.0000221200000000, -0.0011465100000000 ] - [ -0.0062657300000000, 0.0000263500000000, -0.0015950000000000 ] - [ -0.0059418900000000, -0.0000041500000000, -0.0009157400000000 ] - [ -0.0056235700000000, 0.0000351800000000, -0.0004840100000000 ] - [ -0.0093690800000000, 0.0077720700000000, -0.0019265200000000 ] - [ -0.0041437300000000, -0.0000826600000000, -0.0004192100000000 ] - [ -0.0000668500000000, 0.0076884900000000, 0.0018697700000000 ] - [ -0.0052165000000000, -0.0000763100000000, 0.0003948500000000 ] - [ -0.0046155600000000, -0.0000022500000000, 0.0000636700000000 ] - [ -0.0046608400000000, 0.0000086200000000, 0.0000720300000000 ] - [ -0.0047507100000000, -0.0000000500000000, -0.0000880500000000 ] - [ -0.0047006400000000, 0.0000104700000000, -0.0000915100000000 ] - [ 0.0046980000000000, -0.0004308300000000, -0.0000214800000000 ] - [ 0.0046806500000000, -0.0002064300000000, 0.0000042700000000 ] - [ 0.0046762400000000, 0.0005367800000000, 0.0000166600000000 ] - [ 0.0046836500000000, 0.0002333200000000, 0.0000056500000000 ] - [ 0.0046814400000000, 0.0001113500000000, 0.0000119800000000 ] - [ 0.0046812000000000, -0.0004218300000000, 0.0000150100000000 ] - [ 0.0046823200000000, 0.0004155900000000, -0.0000011800000000 ] - [ 0.0046804100000000, 0.0004354500000000, 0.0000023300000000 ]- atom: 1 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ -0.0028801000000000, 0.0000000000000000, -0.0281218900000000 ] - [ 0.0020428900000000, 0.0000000000000000, 0.0009854200000000 ] - [ 0.0020548900000000, 0.0000000000000000, 0.0009036100000000 ] - [ 0.0020383900000000, 0.0000000000000000, 0.0010838100000000 ] - [ 0.0018836300000000, 0.0000000000000000, 0.0018727500000000 ] - [ 0.0021848900000000, 0.0000000000000000, 0.0014182200000000 ] - [ 0.0020404100000000, 0.0000000000000000, 0.0013666900000000 ] - [ 0.0021584700000000, 0.0000000000000000, 0.0013036800000000 ] - [ -0.0024905100000000, 0.0005467500000000, -0.0015396000000000 ] - [ -0.0019567900000000, 0.0000874500000000, -0.0013477500000000 ] - [ -0.0024905100000000, -0.0005467500000000, -0.0015396000000000 ] - [ -0.0019567900000000, -0.0000874500000000, -0.0013477500000000 ] - [ -0.0019347300000000, -0.0002679100000000, -0.0008999800000000 ] - [ -0.0021183300000000, -0.0000413500000000, -0.0010055100000000 ] - [ -0.0019347300000000, 0.0002679100000000, -0.0008999800000000 ] - [ -0.0021183300000000, 0.0000413500000000, -0.0010055100000000 ] - [ 0.0012878600000000, -0.0007617500000000, -0.0016034900000000 ] - [ -0.0000711100000000, 0.0010806700000000, -0.0005237600000000 ] - [ 0.0002539200000000, 0.0015831600000000, -0.0006328200000000 ] - [ 0.0000424400000000, 0.0012057200000000, -0.0006344600000000 ] - [ -0.0005396000000000, 0.0027496200000000, -0.0012285900000000 ] - [ 0.0000988900000000, 0.0013439700000000, -0.0010224700000000 ] - [ 0.0001010400000000, 0.0008698700000000, -0.0009462200000000 ] - [ 0.0000645300000000, 0.0011800400000000, -0.0009167500000000 ] - [ 0.0001943300000000, 0.0016605900000000, 0.0013851900000000 ] - [ 0.0000590000000000, 0.0013505900000000, 0.0008873200000000 ] - [ 0.0002051900000000, 0.0040485500000000, 0.0062234700000000 ] - [ 0.0000421500000000, 0.0011922200000000, 0.0010294000000000 ] - [ 0.0000109900000000, 0.0011394400000000, 0.0005305500000000 ] - [ -0.0003084800000000, 0.0009674200000000, 0.0005821100000000 ] - [ 0.0001098400000000, 0.0012302300000000, 0.0002087900000000 ] - [ -0.0003075900000000, 0.0012612300000000, 0.0003899400000000 ] - [ 0.0002051900000000, -0.0040485500000000, 0.0062234700000000 ] - [ 0.0000421500000000, -0.0011922200000000, 0.0010294000000000 ] - [ 0.0001943300000000, -0.0016605900000000, 0.0013851900000000 ] - [ 0.0000590000000000, -0.0013505900000000, 0.0008873200000000 ] - [ 0.0001098400000000, -0.0012302300000000, 0.0002087900000000 ] - [ -0.0003075900000000, -0.0012612300000000, 0.0003899400000000 ] - [ 0.0000109900000000, -0.0011394400000000, 0.0005305500000000 ] - [ -0.0003084800000000, -0.0009674200000000, 0.0005821100000000 ] - [ 0.0012878600000000, 0.0007617500000000, -0.0016034900000000 ] - [ -0.0000711100000000, -0.0010806700000000, -0.0005237600000000 ] - [ 0.0002539200000000, -0.0015831600000000, -0.0006328200000000 ] - [ 0.0000424400000000, -0.0012057200000000, -0.0006344600000000 ] - [ -0.0005396000000000, -0.0027496200000000, -0.0012285900000000 ] - [ 0.0000988900000000, -0.0013439700000000, -0.0010224700000000 ] - [ 0.0001010400000000, -0.0008698700000000, -0.0009462200000000 ] - [ 0.0000645300000000, -0.0011800400000000, -0.0009167500000000 ] - [ -0.0041679900000000, 0.0000000000000000, 0.0074875400000000 ] - [ -0.0069191100000000, 0.0000000000000000, -0.0025220900000000 ] - [ -0.0075000200000000, 0.0000000000000000, -0.0023215100000000 ] - [ -0.0073375700000000, 0.0000000000000000, -0.0023989000000000 ] - [ -0.0052754400000000, 0.0000000000000000, -0.0042779400000000 ] - [ -0.0078112300000000, 0.0000000000000000, -0.0028492700000000 ] - [ -0.0069796700000000, 0.0000000000000000, -0.0028387100000000 ] - [ -0.0073182700000000, 0.0000000000000000, -0.0027133200000000 ] - [ 0.0070445900000000, -0.0001289100000000, 0.0031677000000000 ] - [ 0.0072348700000000, 0.0002301200000000, 0.0031019900000000 ] - [ 0.0070445900000000, 0.0001289100000000, 0.0031677000000000 ] - [ 0.0072348700000000, -0.0002301200000000, 0.0031019900000000 ] - [ 0.0074948400000000, 0.0000698300000000, 0.0021408300000000 ] - [ 0.0074689000000000, -0.0000522000000000, 0.0020573800000000 ] - [ 0.0074948400000000, -0.0000698300000000, 0.0021408300000000 ] - [ 0.0074689000000000, 0.0000522000000000, 0.0020573800000000 ] - [ 0.0011366500000000, 0.0000000000000000, -0.0070404800000000 ] - [ -0.0026723300000000, 0.0000000000000000, 0.0003668300000000 ] - [ -0.0024585500000000, 0.0000000000000000, 0.0000999600000000 ] - [ -0.0025956100000000, 0.0000000000000000, 0.0000136600000000 ] - [ -0.0032796900000000, 0.0000000000000000, -0.0023005100000000 ] - [ -0.0024500600000000, 0.0000000000000000, -0.0000583000000000 ] - [ -0.0025462900000000, 0.0000000000000000, -0.0000780600000000 ] - [ -0.0024961600000000, 0.0000000000000000, 0.0001134000000000 ] - [ 0.0025963600000000, -0.0001102000000000, -0.0004652800000000 ] - [ 0.0021263600000000, -0.0003608800000000, -0.0006444700000000 ] - [ 0.0025963600000000, 0.0001102000000000, -0.0004652800000000 ] - [ 0.0021263600000000, 0.0003608800000000, -0.0006444700000000 ] - [ 0.0023983100000000, -0.0001785400000000, -0.0007212700000000 ] - [ 0.0028048600000000, 0.0002440600000000, 0.0001474600000000 ] - [ 0.0023983100000000, 0.0001785400000000, -0.0007212700000000 ] - [ 0.0028048600000000, -0.0002440600000000, 0.0001474600000000 ] - [ -0.0010008500000000, -0.0022818500000000, 0.0013132200000000 ] - [ -0.0004256800000000, -0.0000389400000000, 0.0007486200000000 ] - [ -0.0010008500000000, 0.0022818500000000, 0.0013132200000000 ] - [ -0.0004256800000000, 0.0000389400000000, 0.0007486200000000 ] - [ -0.0004836200000000, 0.0007554900000000, 0.0014787900000000 ] - [ -0.0003183500000000, 0.0000708700000000, 0.0008488000000000 ] - [ -0.0004836200000000, -0.0007554900000000, 0.0014787900000000 ] - [ -0.0003183500000000, -0.0000708700000000, 0.0008488000000000 ] - [ -0.0005736100000000, 0.0000000000000000, -0.0002501300000000 ] - [ 0.0016444800000000, 0.0000000000000000, -0.0002630300000000 ] - [ 0.0002353300000000, 0.0000000000000000, -0.0007716800000000 ] - [ 0.0006328400000000, 0.0000000000000000, -0.0008897400000000 ] - [ 0.0054271900000000, 0.0000000000000000, 0.0044457700000000 ] - [ -0.0005820700000000, 0.0000000000000000, -0.0010133600000000 ] - [ 0.0005801600000000, 0.0000000000000000, -0.0007608600000000 ] - [ 0.0003543700000000, 0.0000000000000000, -0.0007503600000000 ] - [ -0.0001478200000000, 0.0000000000000000, -0.0008701600000000 ] - [ 0.0044063600000000, 0.0000000000000000, -0.0016780900000000 ] - [ 0.0059764100000000, 0.0000000000000000, 0.0005901500000000 ] - [ 0.0060997600000000, 0.0000000000000000, 0.0006884500000000 ] - [ 0.0061617900000000, 0.0000000000000000, 0.0018673300000000 ] - [ 0.0058398100000000, 0.0000000000000000, 0.0022471100000000 ] - [ 0.0059936300000000, 0.0000000000000000, 0.0013240000000000 ] - [ 0.0058539600000000, 0.0000000000000000, 0.0014033600000000 ] - [ -0.0049397700000000, 0.0035494500000000, -0.0015767600000000 ] - [ -0.0060462700000000, 0.0001224700000000, -0.0012816000000000 ] - [ -0.0049397700000000, -0.0035494500000000, -0.0015767600000000 ] - [ -0.0060462700000000, -0.0001224700000000, -0.0012816000000000 ] - [ -0.0062859600000000, -0.0004304200000000, -0.0004252700000000 ] - [ -0.0057722500000000, -0.0000806100000000, -0.0005994700000000 ] - [ -0.0062859600000000, 0.0004304200000000, -0.0004252700000000 ] - [ -0.0057722500000000, 0.0000806100000000, -0.0005994700000000 ] - [ -0.0042621700000000, -0.0006958400000000, 0.0005751700000000 ] - [ -0.0049138600000000, -0.0001271800000000, -0.0002277700000000 ] - [ -0.0042621700000000, 0.0006958400000000, 0.0005751700000000 ] - [ -0.0049138600000000, 0.0001271800000000, -0.0002277700000000 ] - [ -0.0048044000000000, -0.0000004400000000, 0.0003718900000000 ] - [ -0.0044325800000000, 0.0001827700000000, 0.0004402600000000 ] - [ -0.0048044000000000, 0.0000004400000000, 0.0003718900000000 ] - [ -0.0044325800000000, -0.0001827700000000, 0.0004402600000000 ] - [ 0.0007585600000000, 0.0000000000000000, 0.0114334600000000 ] - [ 0.0047029600000000, 0.0000000000000000, -0.0000164100000000 ] - [ 0.0047642200000000, 0.0000000000000000, 0.0000528700000000 ] - [ 0.0047272800000000, 0.0000000000000000, -0.0000779400000000 ] - [ 0.0058432300000000, 0.0000000000000000, 0.0049035000000000 ] - [ 0.0047845000000000, 0.0000000000000000, -0.0000449500000000 ] - [ 0.0044648100000000, 0.0000000000000000, 0.0000141400000000 ] - [ 0.0047470100000000, 0.0000000000000000, 0.0001507400000000 ]- atom: 1 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ 0.0068719200000000, 0.0000000000000000, 0.0296149900000000 ] - [ 0.0021445200000000, 0.0000000000000000, 0.0013719400000000 ] - [ 0.0021449100000000, 0.0000000000000000, 0.0014601400000000 ] - [ 0.0021476300000000, 0.0000000000000000, 0.0012761800000000 ] - [ 0.0023091000000000, 0.0000000000000000, 0.0004783900000000 ] - [ 0.0019782200000000, 0.0000000000000000, 0.0009404500000000 ] - [ 0.0021195000000000, 0.0000000000000000, 0.0009953400000000 ] - [ 0.0019962000000000, 0.0000000000000000, 0.0010617100000000 ] - [ -0.0016704100000000, -0.0005360100000000, -0.0008327900000000 ] - [ -0.0022043600000000, -0.0000948600000000, -0.0010142900000000 ] - [ -0.0016704100000000, 0.0005360100000000, -0.0008327900000000 ] - [ -0.0022043600000000, 0.0000948600000000, -0.0010142900000000 ] - [ -0.0022611000000000, 0.0002578800000000, -0.0014615600000000 ] - [ -0.0020544600000000, 0.0000383400000000, -0.0013680400000000 ] - [ -0.0022611000000000, -0.0002578800000000, -0.0014615600000000 ] - [ -0.0020544600000000, -0.0000383400000000, -0.0013680400000000 ] - [ -0.0010968800000000, 0.0031251200000000, 0.0000541900000000 ] - [ 0.0002321000000000, 0.0013178300000000, -0.0010069700000000 ] - [ -0.0000920600000000, 0.0008115800000000, -0.0008928200000000 ] - [ 0.0001446400000000, 0.0011590500000000, -0.0008855900000000 ] - [ 0.0006993900000000, -0.0003551600000000, -0.0003049100000000 ] - [ 0.0000820100000000, 0.0010180400000000, -0.0004987300000000 ] - [ 0.0000937800000000, 0.0014891300000000, -0.0005735600000000 ] - [ 0.0001359100000000, 0.0011612700000000, -0.0005984300000000 ] - [ -0.0003769700000000, 0.0007052600000000, 0.0001382900000000 ] - [ -0.0002231100000000, 0.0010490900000000, 0.0006444000000000 ] - [ -0.0003805000000000, -0.0016457000000000, -0.0046516400000000 ] - [ -0.0002031500000000, 0.0012152400000000, 0.0005034000000000 ] - [ -0.0001852400000000, 0.0012450300000000, 0.0009991500000000 ] - [ 0.0001389900000000, 0.0014252700000000, 0.0009484100000000 ] - [ -0.0002769300000000, 0.0011651300000000, 0.0013225700000000 ] - [ 0.0001334500000000, 0.0011221200000000, 0.0011385100000000 ] - [ -0.0003805000000000, 0.0016457000000000, -0.0046516400000000 ] - [ -0.0002031500000000, -0.0012152400000000, 0.0005034000000000 ] - [ -0.0003769700000000, -0.0007052600000000, 0.0001382900000000 ] - [ -0.0002231100000000, -0.0010490900000000, 0.0006444000000000 ] - [ -0.0002769300000000, -0.0011651300000000, 0.0013225700000000 ] - [ 0.0001334500000000, -0.0011221200000000, 0.0011385100000000 ] - [ -0.0001852400000000, -0.0012450300000000, 0.0009991500000000 ] - [ 0.0001389900000000, -0.0014252700000000, 0.0009484100000000 ] - [ -0.0010968800000000, -0.0031251200000000, 0.0000541900000000 ] - [ 0.0002321000000000, -0.0013178300000000, -0.0010069700000000 ] - [ -0.0000920600000000, -0.0008115800000000, -0.0008928200000000 ] - [ 0.0001446400000000, -0.0011590500000000, -0.0008855900000000 ] - [ 0.0006993900000000, 0.0003551600000000, -0.0003049100000000 ] - [ 0.0000820100000000, -0.0010180400000000, -0.0004987300000000 ] - [ 0.0000937800000000, -0.0014891300000000, -0.0005735600000000 ] - [ 0.0001359100000000, -0.0011612700000000, -0.0005984300000000 ] - [ -0.0102106500000000, 0.0000000000000000, -0.0119546400000000 ] - [ -0.0076158400000000, 0.0000000000000000, -0.0025965100000000 ] - [ -0.0070588000000000, 0.0000000000000000, -0.0027717300000000 ] - [ -0.0072540200000000, 0.0000000000000000, -0.0026774500000000 ] - [ -0.0092688700000000, 0.0000000000000000, -0.0008307400000000 ] - [ -0.0067537100000000, 0.0000000000000000, -0.0022408900000000 ] - [ -0.0075981300000000, 0.0000000000000000, -0.0022510000000000 ] - [ -0.0072628100000000, 0.0000000000000000, -0.0023738400000000 ] - [ 0.0075022500000000, 0.0001256100000000, 0.0019393100000000 ] - [ 0.0073186100000000, -0.0002306600000000, 0.0019991400000000 ] - [ 0.0075022500000000, -0.0001256100000000, 0.0019393100000000 ] - [ 0.0073186100000000, 0.0002306600000000, 0.0019991400000000 ] - [ 0.0070726100000000, -0.0000712800000000, 0.0029526000000000 ] - [ 0.0070852300000000, 0.0000516500000000, 0.0030387700000000 ] - [ 0.0070726100000000, 0.0000712800000000, 0.0029526000000000 ] - [ 0.0070852300000000, -0.0000516500000000, 0.0030387700000000 ] - [ -0.0061941000000000, 0.0000000000000000, 0.0072745400000000 ] - [ -0.0023336700000000, 0.0000000000000000, -0.0001814800000000 ] - [ -0.0025582800000000, 0.0000000000000000, 0.0000525900000000 ] - [ -0.0024288100000000, 0.0000000000000000, 0.0001282700000000 ] - [ -0.0017354100000000, 0.0000000000000000, 0.0024953600000000 ] - [ -0.0025599100000000, 0.0000000000000000, 0.0002348900000000 ] - [ -0.0024592900000000, 0.0000000000000000, 0.0002717400000000 ] - [ -0.0025133200000000, 0.0000000000000000, 0.0000625700000000 ] - [ 0.0024116900000000, 0.0001114500000000, 0.0002926800000000 ] - [ 0.0028786700000000, 0.0003593200000000, 0.0004697400000000 ] - [ 0.0024116900000000, -0.0001114500000000, 0.0002926800000000 ] - [ 0.0028786700000000, -0.0003593200000000, 0.0004697400000000 ] - [ 0.0026099400000000, 0.0001734000000000, 0.0005380900000000 ] - [ 0.0021929300000000, -0.0002460800000000, -0.0003399300000000 ] - [ 0.0026099400000000, -0.0001734000000000, 0.0005380900000000 ] - [ 0.0021929300000000, 0.0002460800000000, -0.0003399300000000 ] - [ 0.0000919700000000, 0.0023082800000000, 0.0003485000000000 ] - [ -0.0004624200000000, 0.0000639600000000, 0.0008936700000000 ] - [ 0.0000919700000000, -0.0023082800000000, 0.0003485000000000 ] - [ -0.0004624200000000, -0.0000639600000000, 0.0008936700000000 ] - [ -0.0004105400000000, -0.0007545700000000, 0.0001731200000000 ] - [ -0.0005768500000000, -0.0000805500000000, 0.0007972200000000 ] - [ -0.0004105400000000, 0.0007545700000000, 0.0001731200000000 ] - [ -0.0005768500000000, 0.0000805500000000, 0.0007972200000000 ] - [ 0.0014728000000000, 0.0000000000000000, -0.0013915600000000 ] - [ -0.0007572500000000, 0.0000000000000000, -0.0014004200000000 ] - [ 0.0006486900000000, 0.0000000000000000, -0.0008906400000000 ] - [ 0.0002787900000000, 0.0000000000000000, -0.0007709100000000 ] - [ -0.0046047200000000, 0.0000000000000000, -0.0061306300000000 ] - [ 0.0014988200000000, 0.0000000000000000, -0.0006094500000000 ] - [ 0.0003224500000000, 0.0000000000000000, -0.0008585100000000 ] - [ 0.0005492400000000, 0.0000000000000000, -0.0008968700000000 ] - [ 0.0120392700000000, 0.0000000000000000, 0.0028906600000000 ] - [ 0.0074249300000000, 0.0000000000000000, 0.0037223400000000 ] - [ 0.0059157600000000, 0.0000000000000000, 0.0014669200000000 ] - [ 0.0057774800000000, 0.0000000000000000, 0.0013858800000000 ] - [ 0.0056884100000000, 0.0000000000000000, 0.0001631600000000 ] - [ 0.0060468200000000, 0.0000000000000000, -0.0001692700000000 ] - [ 0.0059140700000000, 0.0000000000000000, 0.0007363500000000 ] - [ 0.0060468700000000, 0.0000000000000000, 0.0006676600000000 ] - [ -0.0069327700000000, -0.0035497500000000, -0.0005182600000000 ] - [ -0.0058408600000000, -0.0001007800000000, -0.0007653100000000 ] - [ -0.0069327700000000, 0.0035497500000000, -0.0005182600000000 ] - [ -0.0058408600000000, 0.0001007800000000, -0.0007653100000000 ] - [ -0.0055837800000000, 0.0004618900000000, -0.0016258200000000 ] - [ -0.0061100700000000, 0.0000765700000000, -0.0014496800000000 ] - [ -0.0055837800000000, -0.0004618900000000, -0.0016258200000000 ] - [ -0.0061100700000000, -0.0000765700000000, -0.0014496800000000 ] - [ -0.0051006300000000, 0.0006716900000000, -0.0005795000000000 ] - [ -0.0044457000000000, 0.0001240900000000, 0.0002143800000000 ] - [ -0.0051006300000000, -0.0006716900000000, -0.0005795000000000 ] - [ -0.0044457000000000, -0.0001240900000000, 0.0002143800000000 ] - [ -0.0045396500000000, 0.0000030700000000, -0.0003815400000000 ] - [ -0.0049069200000000, -0.0001777600000000, -0.0004490500000000 ] - [ -0.0045396500000000, -0.0000030700000000, -0.0003815400000000 ] - [ -0.0049069200000000, 0.0001777600000000, -0.0004490500000000 ] - [ 0.0086181600000000, 0.0000000000000000, -0.0112040400000000 ] - [ 0.0046377700000000, 0.0000000000000000, 0.0000028200000000 ] - [ 0.0045604000000000, 0.0000000000000000, -0.0000380000000000 ] - [ 0.0046236900000000, 0.0000000000000000, 0.0000839800000000 ] - [ 0.0035047800000000, 0.0000000000000000, -0.0049424900000000 ] - [ 0.0045863700000000, 0.0000000000000000, 0.0000730300000000 ] - [ 0.0049028500000000, 0.0000000000000000, -0.0000098400000000 ] - [ 0.0046196000000000, 0.0000000000000000, -0.0001364000000000 ]- atom: 17 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ 0.0033438500000000, -0.0000946200000000, 0.0028956800000000 ] - [ 0.0016477800000000, -0.0000384300000000, 0.0008625100000000 ] - [ 0.0022755700000000, 0.0001963400000000, 0.0014353200000000 ] - [ 0.0019653000000000, 0.0000390000000000, 0.0010853700000000 ] - [ 0.0032343100000000, -0.0001526000000000, 0.0009294000000000 ] - [ 0.0016729100000000, -0.0000433400000000, 0.0010338300000000 ] - [ 0.0023338600000000, 0.0002213400000000, 0.0012676100000000 ] - [ 0.0017980800000000, 0.0000308000000000, 0.0010531300000000 ] - [ 0.0088870500000000, -0.0085478800000000, 0.0030329400000000 ] - [ -0.0026759600000000, -0.0000359200000000, -0.0012706300000000 ] - [ -0.0014157600000000, 0.0016813200000000, -0.0006516600000000 ] - [ -0.0025812800000000, 0.0000676200000000, -0.0012096600000000 ] - [ -0.0019552700000000, -0.0000063300000000, -0.0009297900000000 ] - [ -0.0021883200000000, 0.0000204100000000, -0.0014581200000000 ] - [ -0.0020939800000000, 0.0000048900000000, -0.0010767700000000 ] - [ -0.0021719400000000, -0.0000098600000000, -0.0014512900000000 ] - [ -0.1481560000000000, 0.1475069100000000, -0.0426325100000000 ] - [ 0.0014949200000000, 0.0004839800000000, -0.0004232700000000 ] - [ 0.0002058600000000, -0.0003932700000000, -0.0007856800000000 ] - [ 0.0005184600000000, 0.0009760000000000, -0.0007067300000000 ] - [ -0.0003490300000000, 0.0016574500000000, -0.0011058000000000 ] - [ 0.0005995300000000, 0.0009964600000000, -0.0002559300000000 ] - [ 0.0000190300000000, 0.0011114800000000, -0.0008572500000000 ] - [ 0.0002915300000000, 0.0009613100000000, -0.0005320800000000 ] - [ -0.0013086700000000, 0.0002034500000000, -0.0000463400000000 ] - [ 0.0003529700000000, 0.0014789400000000, 0.0009904900000000 ] - [ -0.0013085300000000, 0.0016932400000000, -0.0000363700000000 ] - [ 0.0003597500000000, 0.0012293500000000, 0.0008747900000000 ] - [ -0.0011086900000000, 0.0000014200000000, 0.0005816900000000 ] - [ 0.0007199700000000, 0.0017683700000000, 0.0010606800000000 ] - [ -0.0010982600000000, 0.0029438200000000, -0.0002552200000000 ] - [ 0.0007229100000000, 0.0010897700000000, 0.0011788700000000 ] - [ -0.0019833200000000, -0.0002771400000000, 0.0000203500000000 ] - [ 0.0006182600000000, -0.0012702800000000, 0.0009511100000000 ] - [ -0.0004634100000000, -0.0012091600000000, 0.0003658200000000 ] - [ 0.0001104500000000, -0.0014006300000000, 0.0008815200000000 ] - [ -0.0008253200000000, -0.0005689700000000, -0.0003416900000000 ] - [ 0.0008400700000000, -0.0008595700000000, 0.0012169600000000 ] - [ -0.0007710700000000, -0.0009657900000000, 0.0008032300000000 ] - [ 0.0005046400000000, -0.0017713000000000, 0.0009945400000000 ] - [ -0.0250659300000000, -0.0079362800000000, -0.0087110200000000 ] - [ 0.0015291500000000, -0.0001731100000000, -0.0005571200000000 ] - [ -0.0028927400000000, -0.0031176800000000, -0.0008355200000000 ] - [ 0.0005832400000000, -0.0013396500000000, -0.0006983800000000 ] - [ -0.0001346400000000, -0.0013013700000000, -0.0009496100000000 ] - [ 0.0007057800000000, -0.0006259500000000, -0.0003373300000000 ] - [ -0.0001800000000000, -0.0013994300000000, -0.0009739100000000 ] - [ 0.0003166200000000, -0.0012245500000000, -0.0005036800000000 ] - [ 0.0092946200000000, -0.0072436600000000, -0.0089882000000000 ] - [ -0.0040681000000000, 0.0007754100000000, -0.0029318800000000 ] - [ -0.0078774200000000, 0.0003795900000000, -0.0022632200000000 ] - [ -0.0069982100000000, -0.0001849300000000, -0.0025515300000000 ] - [ -0.0078437400000000, 0.0000367500000000, -0.0021944000000000 ] - [ -0.0072401400000000, 0.0000859100000000, -0.0024287100000000 ] - [ -0.0075594500000000, -0.0000600100000000, -0.0025139900000000 ] - [ -0.0070816300000000, -0.0000790700000000, -0.0024893400000000 ] - [ 0.0058286100000000, -0.0022448300000000, 0.0082561300000000 ] - [ 0.0090722800000000, 0.0001800300000000, 0.0012981500000000 ] - [ 0.0066887000000000, 0.0006376800000000, 0.0020631700000000 ] - [ 0.0080814200000000, -0.0002512400000000, 0.0019578300000000 ] - [ 0.0087404700000000, 0.0000659500000000, 0.0014399600000000 ] - [ 0.0063522200000000, 0.0009248400000000, 0.0030246300000000 ] - [ 0.0074814100000000, 0.0000250900000000, 0.0024566700000000 ] - [ 0.0073975800000000, -0.0004126400000000, 0.0031116700000000 ] - [ -0.0026319000000000, 0.0000182800000000, -0.0004793600000000 ] - [ -0.0017438900000000, 0.0000081900000000, 0.0022821400000000 ] - [ -0.0026195100000000, -0.0000330600000000, -0.0000928200000000 ] - [ -0.0023617800000000, -0.0001818800000000, 0.0003551700000000 ] - [ 0.0003663100000000, 0.0003842100000000, 0.0202597000000000 ] - [ -0.0007091300000000, 0.0000232000000000, 0.0002270700000000 ] - [ -0.0028163400000000, -0.0002845400000000, -0.0001608400000000 ] - [ -0.0021933300000000, -0.0001998900000000, 0.0001711700000000 ] - [ 0.0049659800000000, -0.0017248200000000, -0.0049059600000000 ] - [ 0.0036492200000000, 0.0013683200000000, 0.0017186300000000 ] - [ 0.0022773000000000, 0.0006883100000000, 0.0001089300000000 ] - [ 0.0031751100000000, -0.0008960600000000, 0.0006279000000000 ] - [ 0.0027078200000000, 0.0000350000000000, 0.0009027300000000 ] - [ 0.0023150500000000, 0.0000079700000000, -0.0004518700000000 ] - [ 0.0024744300000000, 0.0000190300000000, -0.0002544100000000 ] - [ 0.0024115200000000, -0.0000131800000000, -0.0002769000000000 ] - [ 0.0000387800000000, -0.0000751500000000, 0.0013353500000000 ] - [ -0.0012022600000000, 0.0001174600000000, 0.0003248600000000 ] - [ -0.0003528200000000, 0.0001007800000000, 0.0011625900000000 ] - [ -0.0005344500000000, -0.0001630400000000, 0.0007476100000000 ] - [ 0.0064956200000000, -0.0014540200000000, 0.0050294300000000 ] - [ -0.0018141200000000, 0.0001752900000000, 0.0008599000000000 ] - [ 0.0001957700000000, 0.0019589300000000, -0.0002657200000000 ] - [ -0.0010557600000000, -0.0001796700000000, 0.0010632800000000 ] - [ 0.0000721100000000, -0.0044291000000000, 0.0021154100000000 ] - [ -0.0037109000000000, -0.0002751500000000, -0.0019227000000000 ] - [ 0.0007336400000000, 0.0007866300000000, -0.0010745600000000 ] - [ 0.0002002800000000, -0.0000463900000000, -0.0006018000000000 ] - [ 0.0007282700000000, -0.0003681900000000, -0.0011534600000000 ] - [ 0.0003295800000000, -0.0000380900000000, -0.0008420100000000 ] - [ 0.0004215700000000, 0.0002946100000000, -0.0008563300000000 ] - [ 0.0004838700000000, 0.0000278900000000, -0.0007962900000000 ] - [ 0.0082563400000000, -0.0040389300000000, -0.0022138200000000 ] - [ 0.0033633100000000, 0.0001382200000000, 0.0020716000000000 ] - [ 0.0060549200000000, 0.0008676200000000, 0.0011415800000000 ] - [ 0.0057289400000000, -0.0000460800000000, 0.0010650600000000 ] - [ 0.0056147300000000, -0.0003813900000000, 0.0018773800000000 ] - [ 0.0047880100000000, 0.0000791500000000, -0.0017184300000000 ] - [ 0.0057405600000000, 0.0003864200000000, 0.0012585500000000 ] - [ 0.0062198200000000, 0.0000864400000000, 0.0007436600000000 ] - [ 0.0003627400000000, -0.0021601200000000, -0.0014735900000000 ] - [ -0.0081758100000000, 0.0010622600000000, -0.0019817700000000 ] - [ -0.0066306600000000, 0.0023139800000000, 0.0001138900000000 ] - [ -0.0058134400000000, -0.0003297100000000, -0.0012549300000000 ] - [ -0.0052582600000000, -0.0000784300000000, -0.0007720900000000 ] - [ -0.0066616500000000, 0.0000576200000000, -0.0014215800000000 ] - [ -0.0054399100000000, 0.0000710100000000, -0.0010909900000000 ] - [ -0.0062453500000000, -0.0000454400000000, -0.0012944700000000 ] - [ -0.0013562300000000, -0.0002842700000000, -0.0017197700000000 ] - [ -0.0053906300000000, -0.0001826000000000, 0.0004517500000000 ] - [ -0.0044720200000000, -0.0000719400000000, 0.0000930500000000 ] - [ -0.0050193400000000, 0.0000233000000000, 0.0001685600000000 ] - [ -0.0039524900000000, 0.0001905800000000, 0.0036557900000000 ] - [ -0.0056446400000000, -0.0006728700000000, -0.0015620300000000 ] - [ -0.0048839600000000, -0.0005725500000000, -0.0003493800000000 ] - [ -0.0055235200000000, 0.0005466300000000, -0.0007514300000000 ] - [ 0.1360921000000000, -0.1176270400000000, 0.0292615600000000 ] - [ 0.0026208600000000, -0.0001043100000000, 0.0000381300000000 ] - [ 0.0051070900000000, 0.0009901800000000, -0.0000868300000000 ] - [ 0.0042847800000000, 0.0001812500000000, -0.0000802800000000 ] - [ 0.0052034000000000, -0.0001877700000000, 0.0002587400000000 ] - [ 0.0041893800000000, -0.0003654200000000, -0.0006735900000000 ] - [ 0.0048626200000000, 0.0001377400000000, 0.0001161100000000 ] - [ 0.0044898900000000, 0.0001291700000000, -0.0001966900000000 ]- atom: 17 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ 0.0008308200000000, 0.0000930600000000, -0.0005376300000000 ] - [ 0.0025319200000000, 0.0000362500000000, 0.0014976100000000 ] - [ 0.0019100300000000, -0.0002016500000000, 0.0009331500000000 ] - [ 0.0022041600000000, -0.0000339600000000, 0.0012779700000000 ] - [ 0.0009263600000000, 0.0001546600000000, 0.0014347000000000 ] - [ 0.0025020900000000, 0.0000407900000000, 0.0013284500000000 ] - [ 0.0018301300000000, -0.0002226400000000, 0.0010941500000000 ] - [ 0.0023626800000000, -0.0000275900000000, 0.0013175200000000 ] - [ -0.0131750500000000, 0.0089798300000000, -0.0055907500000000 ] - [ -0.0014888800000000, 0.0000257500000000, -0.0011066700000000 ] - [ -0.0027652600000000, -0.0016914600000000, -0.0017204100000000 ] - [ -0.0015982900000000, -0.0000604400000000, -0.0011491000000000 ] - [ -0.0022214700000000, -0.0000055500000000, -0.0014362200000000 ] - [ -0.0019976800000000, -0.0000267600000000, -0.0009066300000000 ] - [ -0.0020842500000000, 0.0000056200000000, -0.0012918700000000 ] - [ -0.0020168300000000, 0.0000121600000000, -0.0009129200000000 ] - [ 0.1466269800000000, -0.1411783800000000, 0.0403398500000000 ] - [ -0.0013332500000000, 0.0019104700000000, -0.0011043000000000 ] - [ -0.0000269800000000, 0.0027751900000000, -0.0007389400000000 ] - [ -0.0003329200000000, 0.0013878200000000, -0.0008150400000000 ] - [ 0.0005163900000000, 0.0007348700000000, -0.0004246400000000 ] - [ -0.0004242000000000, 0.0013792100000000, -0.0012691700000000 ] - [ 0.0001606200000000, 0.0012668100000000, -0.0006680800000000 ] - [ -0.0000921200000000, 0.0013830600000000, -0.0009844000000000 ] - [ 0.0011187700000000, 0.0021618100000000, 0.0015675200000000 ] - [ -0.0005250600000000, 0.0009090800000000, 0.0005334300000000 ] - [ 0.0011165600000000, 0.0006533500000000, 0.0015532800000000 ] - [ -0.0005226000000000, 0.0011766400000000, 0.0006541700000000 ] - [ 0.0009567500000000, 0.0024036700000000, 0.0009469800000000 ] - [ -0.0009015900000000, 0.0006117200000000, 0.0004631100000000 ] - [ 0.0009491200000000, -0.0005490700000000, 0.0017985000000000 ] - [ -0.0008982300000000, 0.0012987600000000, 0.0003473400000000 ] - [ 0.0018025300000000, -0.0021027000000000, 0.0015317700000000 ] - [ -0.0007812100000000, -0.0011318500000000, 0.0005772400000000 ] - [ 0.0002679400000000, -0.0011423200000000, 0.0011512200000000 ] - [ -0.0002726700000000, -0.0010050400000000, 0.0006475600000000 ] - [ 0.0006672900000000, -0.0018212900000000, 0.0018741600000000 ] - [ -0.0010235600000000, -0.0015127700000000, 0.0003047200000000 ] - [ 0.0006016900000000, -0.0014258700000000, 0.0007237500000000 ] - [ -0.0006756900000000, -0.0006207300000000, 0.0005343500000000 ] - [ 0.0250058500000000, 0.0056110600000000, 0.0070893600000000 ] - [ -0.0013754000000000, -0.0022355300000000, -0.0009760000000000 ] - [ 0.0030577400000000, 0.0006956300000000, -0.0006887100000000 ] - [ -0.0003948900000000, -0.0010201700000000, -0.0008194100000000 ] - [ 0.0002942500000000, -0.0011010400000000, -0.0005811500000000 ] - [ -0.0005252000000000, -0.0017455300000000, -0.0011866200000000 ] - [ 0.0003804000000000, -0.0009463500000000, -0.0005403600000000 ] - [ -0.0001157200000000, -0.0011200800000000, -0.0010120700000000 ] - [ -0.0237794700000000, 0.0070511900000000, 0.0039402700000000 ] - [ -0.0104920500000000, -0.0007834500000000, -0.0021846600000000 ] - [ -0.0066875000000000, -0.0003874200000000, -0.0028284100000000 ] - [ -0.0075850700000000, 0.0001854900000000, -0.0025277000000000 ] - [ -0.0066855500000000, -0.0000384900000000, -0.0029239200000000 ] - [ -0.0073243700000000, -0.0000869300000000, -0.0026625200000000 ] - [ -0.0070171200000000, 0.0000612900000000, -0.0025725800000000 ] - [ -0.0074929100000000, 0.0000790900000000, -0.0025963100000000 ] - [ 0.0087401300000000, 0.0022522200000000, -0.0031728400000000 ] - [ 0.0054886800000000, -0.0001811200000000, 0.0037924800000000 ] - [ 0.0078810200000000, -0.0006422600000000, 0.0030178300000000 ] - [ 0.0064637100000000, 0.0002511400000000, 0.0031420000000000 ] - [ 0.0058119300000000, -0.0000665800000000, 0.0036605100000000 ] - [ 0.0081896300000000, -0.0009197800000000, 0.0020628500000000 ] - [ 0.0070740800000000, -0.0000247400000000, 0.0026372700000000 ] - [ 0.0071586100000000, 0.0004136800000000, 0.0019762100000000 ] - [ -0.0023777300000000, -0.0000168600000000, 0.0006538100000000 ] - [ -0.0032639300000000, -0.0000057300000000, -0.0021024000000000 ] - [ -0.0023923000000000, 0.0000321000000000, 0.0002583500000000 ] - [ -0.0026527400000000, 0.0001812500000000, -0.0001994700000000 ] - [ -0.0054100200000000, -0.0003925000000000, -0.0200449900000000 ] - [ -0.0043125300000000, -0.0000218500000000, -0.0000498200000000 ] - [ -0.0021873800000000, 0.0002811100000000, 0.0003505400000000 ] - [ -0.0028126900000000, 0.0001997600000000, 0.0000106300000000 ] - [ 0.0000290400000000, 0.0017379500000000, 0.0047454800000000 ] - [ 0.0013520600000000, -0.0013681700000000, -0.0018860600000000 ] - [ 0.0027266200000000, -0.0007013100000000, -0.0002814100000000 ] - [ 0.0018238600000000, 0.0008981900000000, -0.0008105000000000 ] - [ 0.0023061700000000, -0.0000342100000000, -0.0010615600000000 ] - [ 0.0026851500000000, -0.0000076100000000, 0.0002636600000000 ] - [ 0.0025303800000000, -0.0000176700000000, 0.0000757700000000 ] - [ 0.0025872600000000, 0.0000117300000000, 0.0000877800000000 ] - [ -0.0009276800000000, 0.0000912900000000, 0.0003062100000000 ] - [ 0.0003085600000000, -0.0000898200000000, 0.0013052100000000 ] - [ -0.0005538600000000, -0.0000905400000000, 0.0005092800000000 ] - [ -0.0003549800000000, 0.0001462100000000, 0.0008892400000000 ] - [ -0.0073977900000000, 0.0014789800000000, -0.0033707800000000 ] - [ 0.0009257300000000, -0.0001924600000000, 0.0007770900000000 ] - [ -0.0010867100000000, -0.0019726600000000, 0.0019264400000000 ] - [ 0.0001686400000000, 0.0001821200000000, 0.0005795200000000 ] - [ 0.0006950000000000, 0.0043805800000000, -0.0036966600000000 ] - [ 0.0046063000000000, 0.0002817500000000, 0.0002522800000000 ] - [ 0.0001510600000000, -0.0007806600000000, -0.0005828300000000 ] - [ 0.0007180200000000, 0.0000403400000000, -0.0010554200000000 ] - [ 0.0001603400000000, 0.0003696700000000, -0.0004884000000000 ] - [ 0.0005752100000000, 0.0000316200000000, -0.0007892400000000 ] - [ 0.0004842300000000, -0.0002978000000000, -0.0007695400000000 ] - [ 0.0004168100000000, -0.0000296800000000, -0.0008531100000000 ] - [ 0.0035584900000000, 0.0039991900000000, 0.0041846600000000 ] - [ 0.0084833000000000, -0.0001356500000000, -0.0000337500000000 ] - [ 0.0058283600000000, -0.0008646900000000, 0.0009146200000000 ] - [ 0.0061460400000000, 0.0000251100000000, 0.0009976700000000 ] - [ 0.0062354000000000, 0.0003895900000000, 0.0001435700000000 ] - [ 0.0070923800000000, -0.0000919600000000, 0.0037951800000000 ] - [ 0.0061554000000000, -0.0003838500000000, 0.0007956700000000 ] - [ 0.0056696900000000, -0.0000753800000000, 0.0013278300000000 ] - [ -0.0120094300000000, 0.0022925600000000, -0.0007061100000000 ] - [ -0.0036892600000000, -0.0010593200000000, -0.0000566000000000 ] - [ -0.0052308800000000, -0.0023064400000000, -0.0021903300000000 ] - [ -0.0060640800000000, 0.0003112800000000, -0.0007637000000000 ] - [ -0.0066220300000000, 0.0001006900000000, -0.0012645000000000 ] - [ -0.0052124100000000, -0.0000574800000000, -0.0006196200000000 ] - [ -0.0064123400000000, -0.0001044700000000, -0.0009500200000000 ] - [ -0.0056235200000000, 0.0000540300000000, -0.0007608200000000 ] - [ -0.0080251000000000, 0.0003017700000000, 0.0017003900000000 ] - [ -0.0039791000000000, 0.0001814700000000, -0.0004701500000000 ] - [ -0.0048957800000000, 0.0000803200000000, -0.0001081500000000 ] - [ -0.0043476400000000, -0.0000187100000000, -0.0001975900000000 ] - [ -0.0054147800000000, -0.0001970800000000, -0.0036943000000000 ] - [ -0.0037105400000000, 0.0006699700000000, 0.0015325000000000 ] - [ -0.0044844300000000, 0.0005675400000000, 0.0003221000000000 ] - [ -0.0038395400000000, -0.0005473800000000, 0.0007276400000000 ] - [ -0.1247081200000000, 0.1133896300000000, -0.0281588500000000 ] - [ 0.0067543900000000, 0.0001073200000000, -0.0000251200000000 ] - [ 0.0042562000000000, -0.0009830400000000, 0.0001133800000000 ] - [ 0.0050792000000000, -0.0001831700000000, 0.0000971600000000 ] - [ 0.0041537600000000, 0.0001887100000000, -0.0002286300000000 ] - [ 0.0051724700000000, 0.0003650700000000, 0.0007066400000000 ] - [ 0.0045006600000000, -0.0001495600000000, -0.0001113300000000 ] - [ 0.0048673200000000, -0.0001330400000000, 0.0002102400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004769600000000, 0.0004617400000000, -0.0014575200000000 ] - [ 0.0021460600000000, 0.0002251600000000, 0.0010747500000000 ] - [ 0.0021501500000000, -0.0008474100000000, 0.0016067200000000 ] - [ 0.0021625300000000, -0.0002427300000000, 0.0012280000000000 ] - [ 0.0005148500000000, 0.0003429600000000, 0.0022671000000000 ] - [ 0.0021954600000000, 0.0003531500000000, 0.0013964200000000 ] - [ 0.0022769900000000, -0.0005657800000000, 0.0009137000000000 ] - [ 0.0021932400000000, -0.0003339900000000, 0.0012216900000000 ] - [ -0.0119345300000000, 0.0204883300000000, -0.0078428700000000 ] - [ -0.0024252600000000, 0.0004402200000000, -0.0012832300000000 ] - [ -0.0031735900000000, -0.0034807300000000, -0.0020810600000000 ] - [ -0.0017087000000000, -0.0003875400000000, -0.0012078300000000 ] - [ -0.0023020700000000, 0.0001032500000000, -0.0012908900000000 ] - [ -0.0021488800000000, 0.0000876100000000, -0.0012715100000000 ] - [ -0.0020325300000000, -0.0000997300000000, -0.0011133500000000 ] - [ -0.0019923000000000, -0.0001232500000000, -0.0009132600000000 ] - [ 0.1409603700000000, -0.2679384000000000, 0.0527886200000000 ] - [ -0.0006284300000000, 0.0004038700000000, -0.0006742000000000 ] - [ -0.0014951300000000, 0.0073466000000000, -0.0014187500000000 ] - [ -0.0001072700000000, 0.0019517200000000, -0.0008226400000000 ] - [ 0.0005417800000000, 0.0001810500000000, -0.0006120500000000 ] - [ -0.0000966400000000, 0.0005857900000000, -0.0010393900000000 ] - [ 0.0000149800000000, 0.0017798100000000, -0.0008296100000000 ] - [ -0.0001043600000000, 0.0017841800000000, -0.0009219800000000 ] - [ -0.0006133300000000, 0.0017001900000000, -0.0003958700000000 ] - [ -0.0001091300000000, 0.0015213400000000, 0.0008338200000000 ] - [ 0.0008561200000000, 0.0017032700000000, 0.0023221800000000 ] - [ -0.0003645800000000, 0.0015323800000000, 0.0010381000000000 ] - [ -0.0018335700000000, 0.0015224500000000, 0.0012193900000000 ] - [ 0.0000114200000000, 0.0015948000000000, 0.0008579000000000 ] - [ 0.0011213500000000, 0.0015354900000000, 0.0003558300000000 ] - [ -0.0006634500000000, 0.0015969300000000, 0.0002312100000000 ] - [ 0.0008279900000000, -0.0028433500000000, -0.0015671700000000 ] - [ -0.0001477500000000, -0.0022993600000000, 0.0010395000000000 ] - [ -0.0001423900000000, 0.0000747400000000, 0.0008147500000000 ] - [ -0.0002747500000000, -0.0004065600000000, 0.0005985600000000 ] - [ 0.0005314000000000, -0.0032839200000000, 0.0013579000000000 ] - [ 0.0002387800000000, -0.0036617800000000, 0.0002055900000000 ] - [ 0.0001439700000000, -0.0001333500000000, 0.0006232700000000 ] - [ -0.0006594100000000, 0.0002122400000000, 0.0005352200000000 ] - [ 0.0068345700000000, 0.0293201400000000, 0.0022134300000000 ] - [ -0.0009495400000000, -0.0013584100000000, -0.0007593200000000 ] - [ 0.0019641400000000, 0.0145739300000000, 0.0000303100000000 ] - [ 0.0002595100000000, -0.0009267100000000, -0.0007128900000000 ] - [ 0.0001740100000000, -0.0012570300000000, -0.0007785400000000 ] - [ -0.0004572100000000, -0.0015565000000000, -0.0012945100000000 ] - [ 0.0003303900000000, -0.0007063200000000, -0.0006669900000000 ] - [ 0.0001549400000000, -0.0008450600000000, -0.0007345100000000 ] - [ -0.0295589400000000, -0.0064273200000000, 0.0164860900000000 ] - [ -0.0076871000000000, -0.0006633900000000, -0.0022900100000000 ] - [ -0.0053107700000000, 0.0016890600000000, -0.0038879300000000 ] - [ -0.0077570300000000, 0.0003072200000000, -0.0024647700000000 ] - [ -0.0066274300000000, -0.0002202400000000, -0.0032637300000000 ] - [ -0.0075512900000000, -0.0002481700000000, -0.0025834000000000 ] - [ -0.0072179400000000, 0.0002609400000000, -0.0024609100000000 ] - [ -0.0073631800000000, 0.0002504200000000, -0.0026526000000000 ] - [ 0.0067234800000000, 0.0003138400000000, -0.0016102300000000 ] - [ 0.0098506800000000, -0.0011150400000000, 0.0011785700000000 ] - [ 0.0073527100000000, 0.0007578700000000, 0.0035193600000000 ] - [ 0.0061965200000000, 0.0005063300000000, 0.0033307400000000 ] - [ 0.0060201400000000, -0.0001829400000000, 0.0034413700000000 ] - [ 0.0099245100000000, -0.0016163600000000, 0.0039615100000000 ] - [ 0.0076804500000000, 0.0000833700000000, 0.0021388000000000 ] - [ 0.0068804400000000, 0.0007545600000000, 0.0018466600000000 ] - [ -0.0024250100000000, -0.0002169600000000, 0.0008575100000000 ] - [ -0.0026381300000000, -0.0003861300000000, 0.0001031100000000 ] - [ -0.0024137300000000, 0.0002405100000000, -0.0000459300000000 ] - [ -0.0026993900000000, 0.0003560700000000, -0.0002933400000000 ] - [ -0.0084299000000000, -0.0073471400000000, -0.0303911600000000 ] - [ -0.0023736100000000, -0.0003177900000000, -0.0001318600000000 ] - [ -0.0017703300000000, 0.0013241800000000, 0.0022295300000000 ] - [ -0.0027320500000000, 0.0003151200000000, 0.0000906700000000 ] - [ 0.0004855400000000, 0.0003445100000000, 0.0029315600000000 ] - [ 0.0045249700000000, -0.0012974600000000, 0.0012190900000000 ] - [ 0.0029603300000000, 0.0004284600000000, -0.0006874500000000 ] - [ 0.0016446700000000, 0.0016064600000000, -0.0008729200000000 ] - [ 0.0019329000000000, -0.0000632300000000, -0.0017208700000000 ] - [ 0.0024995900000000, -0.0000864400000000, -0.0003221500000000 ] - [ 0.0026609400000000, 0.0000396900000000, 0.0005589600000000 ] - [ 0.0025903800000000, 0.0000787500000000, 0.0002029200000000 ] - [ -0.0009568600000000, 0.0003213500000000, 0.0017142100000000 ] - [ 0.0001736800000000, 0.0002020100000000, 0.0012305300000000 ] - [ -0.0004764300000000, -0.0003219600000000, 0.0002809200000000 ] - [ -0.0005344100000000, -0.0001636400000000, 0.0006144900000000 ] - [ -0.0037555300000000, 0.0079238800000000, 0.0011744200000000 ] - [ 0.0001160500000000, 0.0004138500000000, 0.0011181700000000 ] - [ -0.0004655500000000, -0.0050361900000000, 0.0028910700000000 ] - [ -0.0002149500000000, -0.0004092900000000, 0.0006767800000000 ] - [ -0.0004794700000000, 0.0059379000000000, -0.0003978100000000 ] - [ 0.0045188600000000, 0.0010403400000000, 0.0007995900000000 ] - [ 0.0014254900000000, -0.0015141300000000, -0.0013062900000000 ] - [ -0.0002748600000000, -0.0007837100000000, -0.0013781800000000 ] - [ 0.0004769400000000, 0.0010325500000000, -0.0007335800000000 ] - [ 0.0005862700000000, 0.0003753700000000, -0.0007213000000000 ] - [ 0.0004775000000000, -0.0008560500000000, -0.0006196000000000 ] - [ 0.0004247700000000, -0.0003640100000000, -0.0008528600000000 ] - [ 0.0058239900000000, 0.0075081200000000, -0.0009019500000000 ] - [ 0.0089837300000000, 0.0004527500000000, -0.0006991400000000 ] - [ 0.0065578500000000, -0.0016083000000000, 0.0020176100000000 ] - [ 0.0052636600000000, -0.0008713300000000, 0.0013548300000000 ] - [ 0.0060086300000000, 0.0007383800000000, 0.0011282900000000 ] - [ 0.0079013900000000, 0.0007239300000000, 0.0046105000000000 ] - [ 0.0060587600000000, -0.0007471900000000, 0.0009731100000000 ] - [ 0.0054283200000000, -0.0009079000000000, 0.0005587600000000 ] - [ -0.0109231800000000, 0.0050755800000000, 0.0004428900000000 ] - [ -0.0042245500000000, 0.0001586000000000, -0.0007727600000000 ] - [ -0.0045305700000000, -0.0047001400000000, -0.0026075600000000 ] - [ -0.0063120000000000, -0.0005229000000000, -0.0010627800000000 ] - [ -0.0058428400000000, 0.0004930500000000, -0.0020702400000000 ] - [ -0.0055232900000000, 0.0001430400000000, -0.0007938900000000 ] - [ -0.0062977600000000, -0.0003325500000000, -0.0005254600000000 ] - [ -0.0058822600000000, -0.0001661300000000, -0.0007142300000000 ] - [ -0.0055607200000000, -0.0000670500000000, 0.0024643900000000 ] - [ -0.0052110900000000, 0.0000885300000000, 0.0001580000000000 ] - [ -0.0045569400000000, -0.0009410500000000, -0.0007088700000000 ] - [ -0.0043449600000000, -0.0005166500000000, -0.0003422700000000 ] - [ -0.0044247200000000, 0.0012129100000000, -0.0027166400000000 ] - [ -0.0056563400000000, 0.0011573200000000, 0.0001410800000000 ] - [ -0.0049663500000000, -0.0005724900000000, 0.0006575300000000 ] - [ -0.0037521800000000, -0.0012253100000000, 0.0007798600000000 ] - [ -0.1044025300000000, 0.2045656200000000, -0.0384076500000000 ] - [ 0.0055246700000000, 0.0004171100000000, -0.0001844800000000 ] - [ 0.0024330800000000, -0.0065298300000000, -0.0008598900000000 ] - [ 0.0048832700000000, -0.0005244800000000, -0.0000184100000000 ] - [ 0.0039850000000000, 0.0005167200000000, -0.0002188800000000 ] - [ 0.0049622700000000, 0.0005846000000000, 0.0000895000000000 ] - [ 0.0046577700000000, -0.0004950500000000, 0.0000437300000000 ] - [ 0.0048088200000000, -0.0005003300000000, 0.0001932600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037122300000000, -0.0004612400000000, 0.0038188700000000 ] - [ 0.0020096800000000, -0.0002287500000000, 0.0012868100000000 ] - [ 0.0020433800000000, 0.0008425800000000, 0.0007635900000000 ] - [ 0.0020105600000000, 0.0002481800000000, 0.0011276000000000 ] - [ 0.0036556300000000, -0.0003415900000000, 0.0000915500000000 ] - [ 0.0019731700000000, -0.0003563900000000, 0.0009650000000000 ] - [ 0.0019003700000000, 0.0005629600000000, 0.0014427500000000 ] - [ 0.0019807400000000, 0.0003375100000000, 0.0011394200000000 ] - [ 0.0070131500000000, -0.0195580900000000, 0.0049766100000000 ] - [ -0.0017613600000000, -0.0004479900000000, -0.0010812300000000 ] - [ -0.0009736600000000, 0.0034909200000000, -0.0002780800000000 ] - [ -0.0024588100000000, 0.0003951200000000, -0.0011588900000000 ] - [ -0.0018766200000000, -0.0001177900000000, -0.0010679100000000 ] - [ -0.0020381800000000, -0.0000923500000000, -0.0010920400000000 ] - [ -0.0021342500000000, 0.0001093000000000, -0.0012545200000000 ] - [ -0.0021782800000000, 0.0001242000000000, -0.0014639600000000 ] - [ -0.1469607800000000, 0.2772955400000000, -0.0563721400000000 ] - [ 0.0008033200000000, 0.0019783000000000, -0.0008494500000000 ] - [ 0.0016629300000000, -0.0049765700000000, -0.0001057700000000 ] - [ 0.0003046300000000, 0.0004018100000000, -0.0006956400000000 ] - [ -0.0003864200000000, 0.0022214400000000, -0.0009229200000000 ] - [ 0.0002814400000000, 0.0017770700000000, -0.0004768700000000 ] - [ 0.0001663500000000, 0.0005952200000000, -0.0006946100000000 ] - [ 0.0003125000000000, 0.0005474000000000, -0.0005886600000000 ] - [ 0.0004132400000000, 0.0006444800000000, 0.0019050900000000 ] - [ -0.0000587400000000, 0.0008647800000000, 0.0006908200000000 ] - [ -0.0010715100000000, 0.0006445100000000, -0.0008098900000000 ] - [ 0.0002169500000000, 0.0008855000000000, 0.0004943500000000 ] - [ 0.0016602200000000, 0.0008708700000000, 0.0003092000000000 ] - [ -0.0001924600000000, 0.0007789700000000, 0.0006640700000000 ] - [ -0.0012787700000000, 0.0008939200000000, 0.0011714600000000 ] - [ 0.0004879600000000, 0.0007774100000000, 0.0012916800000000 ] - [ -0.0010289200000000, 0.0004568100000000, 0.0031205400000000 ] - [ -0.0000092200000000, -0.0001073600000000, 0.0004928300000000 ] - [ -0.0000680900000000, -0.0024043500000000, 0.0006932000000000 ] - [ 0.0001202600000000, -0.0020047400000000, 0.0009324000000000 ] - [ -0.0007045200000000, 0.0008849400000000, 0.0001551800000000 ] - [ -0.0004201400000000, 0.0012983300000000, 0.0013128400000000 ] - [ -0.0003201300000000, -0.0022515500000000, 0.0009039800000000 ] - [ 0.0004910800000000, -0.0025980200000000, 0.0009933200000000 ] - [ -0.0066718800000000, -0.0321274600000000, -0.0037394800000000 ] - [ 0.0011125100000000, -0.0010406200000000, -0.0007716000000000 ] - [ -0.0018377100000000, -0.0168982200000000, -0.0015741700000000 ] - [ -0.0000584500000000, -0.0014251500000000, -0.0008023200000000 ] - [ -0.0000298000000000, -0.0011627100000000, -0.0007564900000000 ] - [ 0.0006538300000000, -0.0007948200000000, -0.0002183200000000 ] - [ -0.0001273000000000, -0.0016300800000000, -0.0008448900000000 ] - [ 0.0000520600000000, -0.0014910300000000, -0.0007764100000000 ] - [ 0.0151058600000000, 0.0066370600000000, -0.0218296000000000 ] - [ -0.0068263200000000, 0.0006643200000000, -0.0028301400000000 ] - [ -0.0092486300000000, -0.0016857500000000, -0.0012084300000000 ] - [ -0.0068467300000000, -0.0003069800000000, -0.0026030000000000 ] - [ -0.0079022800000000, 0.0002163800000000, -0.0018515100000000 ] - [ -0.0070249800000000, 0.0002467000000000, -0.0024983900000000 ] - [ -0.0073730400000000, -0.0002587800000000, -0.0026177000000000 ] - [ -0.0072250100000000, -0.0002506100000000, -0.0024228300000000 ] - [ 0.0078403100000000, -0.0003334400000000, 0.0067108900000000 ] - [ 0.0047285700000000, 0.0011100400000000, 0.0039041600000000 ] - [ 0.0072265000000000, -0.0007486400000000, 0.0015503700000000 ] - [ 0.0083609200000000, -0.0005036200000000, 0.0017648100000000 ] - [ 0.0085472300000000, 0.0001810000000000, 0.0016520900000000 ] - [ 0.0046568100000000, 0.0016166900000000, 0.0011251800000000 ] - [ 0.0068758700000000, -0.0000814700000000, 0.0029576000000000 ] - [ 0.0076973000000000, -0.0007538300000000, 0.0032362100000000 ] - [ -0.0025856200000000, 0.0002185600000000, -0.0006978300000000 ] - [ -0.0023596800000000, 0.0003860100000000, 0.0000926600000000 ] - [ -0.0026049300000000, -0.0002418100000000, 0.0001815700000000 ] - [ -0.0023246300000000, -0.0003574100000000, 0.0004126400000000 ] - [ 0.0033455700000000, 0.0075873800000000, 0.0309308700000000 ] - [ -0.0026238900000000, 0.0003170100000000, 0.0002898600000000 ] - [ -0.0032377800000000, -0.0013216400000000, -0.0020489000000000 ] - [ -0.0022802300000000, -0.0003159100000000, 0.0000595300000000 ] - [ 0.0045221300000000, -0.0003522800000000, -0.0031005400000000 ] - [ 0.0004831500000000, 0.0012916400000000, -0.0013769100000000 ] - [ 0.0020454700000000, -0.0004268000000000, 0.0005237000000000 ] - [ 0.0033669800000000, -0.0016016100000000, 0.0007151900000000 ] - [ 0.0030922800000000, 0.0000628900000000, 0.0016009700000000 ] - [ 0.0025078300000000, 0.0000868700000000, 0.0001598000000000 ] - [ 0.0023503000000000, -0.0000376100000000, -0.0007123200000000 ] - [ 0.0024086700000000, -0.0000799300000000, -0.0003850200000000 ] - [ 0.0000666500000000, -0.0003068300000000, -0.0000752200000000 ] - [ -0.0010764600000000, -0.0001748100000000, 0.0003956000000000 ] - [ -0.0004383200000000, 0.0003261800000000, 0.0013794900000000 ] - [ -0.0003634100000000, 0.0001420300000000, 0.0010182900000000 ] - [ 0.0028911800000000, -0.0077462500000000, 0.0007479100000000 ] - [ -0.0010184100000000, -0.0004225800000000, 0.0005236000000000 ] - [ -0.0004308500000000, 0.0050429000000000, -0.0012657100000000 ] - [ -0.0006888800000000, 0.0004063400000000, 0.0009602600000000 ] - [ 0.0012960700000000, -0.0059787500000000, -0.0011680800000000 ] - [ -0.0036227600000000, -0.0010270500000000, -0.0024480100000000 ] - [ -0.0005275600000000, 0.0015145400000000, -0.0003446500000000 ] - [ 0.0011895200000000, 0.0007782900000000, -0.0002741100000000 ] - [ 0.0004247000000000, -0.0010301300000000, -0.0009116400000000 ] - [ 0.0003219900000000, -0.0003765300000000, -0.0009026900000000 ] - [ 0.0004327800000000, 0.0008536100000000, -0.0010042900000000 ] - [ 0.0004777600000000, 0.0003641200000000, -0.0007855000000000 ] - [ 0.0060084500000000, -0.0075854300000000, 0.0028274900000000 ] - [ 0.0028665900000000, -0.0004484600000000, 0.0027362200000000 ] - [ 0.0053394800000000, 0.0016077600000000, 0.0000433000000000 ] - [ 0.0066135700000000, 0.0008527800000000, 0.0007134800000000 ] - [ 0.0058584400000000, -0.0007285100000000, 0.0009143500000000 ] - [ 0.0039785500000000, -0.0007327100000000, -0.0025564000000000 ] - [ 0.0058492200000000, 0.0007482700000000, 0.0010865900000000 ] - [ 0.0064684900000000, 0.0009183600000000, 0.0015041000000000 ] - [ -0.0008065500000000, -0.0049306000000000, -0.0025867700000000 ] - [ -0.0076690400000000, -0.0001359500000000, -0.0012800400000000 ] - [ -0.0073640100000000, 0.0047032900000000, 0.0005467800000000 ] - [ -0.0055755400000000, 0.0004933400000000, -0.0009637800000000 ] - [ -0.0060458900000000, -0.0004717500000000, 0.0000152100000000 ] - [ -0.0063678500000000, -0.0001412100000000, -0.0012544200000000 ] - [ -0.0055672500000000, 0.0003003100000000, -0.0015168900000000 ] - [ -0.0060052200000000, 0.0001729300000000, -0.0013472300000000 ] - [ -0.0038045400000000, 0.0000860400000000, -0.0024749600000000 ] - [ -0.0041414200000000, -0.0000887600000000, -0.0001788900000000 ] - [ -0.0048174800000000, 0.0009376200000000, 0.0006802000000000 ] - [ -0.0050247200000000, 0.0005199400000000, 0.0003151800000000 ] - [ -0.0049207600000000, -0.0012073800000000, 0.0026933000000000 ] - [ -0.0037045800000000, -0.0011575600000000, -0.0001565400000000 ] - [ -0.0044067200000000, 0.0005519300000000, -0.0006820300000000 ] - [ -0.0056147800000000, 0.0012252300000000, -0.0007988900000000 ] - [ 0.1205802000000000, -0.2127450000000000, 0.0407488400000000 ] - [ 0.0038247600000000, -0.0004105700000000, 0.0002075900000000 ] - [ 0.0069228400000000, 0.0065298300000000, 0.0008943700000000 ] - [ 0.0044777800000000, 0.0005229600000000, 0.0000309300000000 ] - [ 0.0053772500000000, -0.0005148700000000, 0.0002454100000000 ] - [ 0.0044043000000000, -0.0005929900000000, -0.0000685800000000 ] - [ 0.0046995900000000, 0.0004821600000000, -0.0000356700000000 ] - [ 0.0045426500000000, 0.0004983300000000, -0.0001793700000000 ]- atom: 17 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ 0.0034922100000000, -0.0008406300000000, 0.0004364400000000 ] - [ 0.0018744400000000, -0.0000672500000000, 0.0014007200000000 ] - [ 0.0022555500000000, 0.0003095800000000, 0.0013077900000000 ] - [ 0.0020580200000000, 0.0000968400000000, 0.0013126200000000 ] - [ 0.0017818500000000, 0.0002535100000000, 0.0008335200000000 ] - [ 0.0021200000000000, 0.0000628400000000, 0.0009294600000000 ] - [ 0.0019671500000000, -0.0002398900000000, 0.0009501400000000 ] - [ 0.0020805400000000, -0.0000508900000000, 0.0010375800000000 ] - [ -0.0013491200000000, -0.0035358300000000, 0.0044423800000000 ] - [ -0.0018272300000000, -0.0001104900000000, -0.0008714000000000 ] - [ -0.0020911600000000, -0.0000913000000000, -0.0006619800000000 ] - [ -0.0019684200000000, 0.0000111200000000, -0.0010673100000000 ] - [ -0.0019378900000000, -0.0000045900000000, -0.0017492700000000 ] - [ -0.0021710500000000, 0.0000010000000000, -0.0015078800000000 ] - [ -0.0020235000000000, 0.0000089800000000, -0.0014265600000000 ] - [ -0.0021771400000000, -0.0000409800000000, -0.0013139300000000 ] - [ 0.0113849300000000, 0.0034365100000000, -0.0554788200000000 ] - [ -0.0000668600000000, 0.0015133000000000, -0.0011308000000000 ] - [ 0.0000256300000000, 0.0011119800000000, -0.0009568600000000 ] - [ 0.0000075900000000, 0.0011853600000000, -0.0009170500000000 ] - [ -0.0001047300000000, 0.0011977600000000, -0.0001592200000000 ] - [ 0.0003845700000000, 0.0009907500000000, -0.0003717000000000 ] - [ 0.0000203900000000, 0.0011570200000000, -0.0005173600000000 ] - [ 0.0002502200000000, 0.0010809800000000, -0.0005797200000000 ] - [ -0.0004402500000000, 0.0000262200000000, 0.0009441400000000 ] - [ -0.0001262800000000, 0.0008435100000000, 0.0005247200000000 ] - [ -0.0004588700000000, 0.0020700400000000, 0.0009392000000000 ] - [ -0.0000073100000000, 0.0011356500000000, 0.0005680700000000 ] - [ -0.0007072300000000, 0.0019945700000000, 0.0012524200000000 ] - [ 0.0000293400000000, 0.0015013300000000, 0.0009718600000000 ] - [ 0.0001025900000000, 0.0001924100000000, 0.0015406200000000 ] - [ -0.0000745100000000, 0.0011456500000000, 0.0009346100000000 ] - [ -0.0002142200000000, -0.0036833600000000, 0.0066165100000000 ] - [ -0.0001367800000000, -0.0009266900000000, 0.0005364300000000 ] - [ -0.0003528800000000, -0.0010896700000000, 0.0006511100000000 ] - [ -0.0000298300000000, -0.0012997900000000, 0.0006760600000000 ] - [ -0.0008861000000000, -0.0008397900000000, 0.0022359700000000 ] - [ 0.0000245000000000, -0.0018244200000000, 0.0010530200000000 ] - [ 0.0001845200000000, -0.0014044000000000, 0.0008748200000000 ] - [ -0.0000594700000000, -0.0012283800000000, 0.0009284000000000 ] - [ 0.0011624500000000, -0.0016157000000000, -0.0023171000000000 ] - [ -0.0002129600000000, -0.0015548000000000, -0.0009874300000000 ] - [ 0.0010362200000000, -0.0013216000000000, -0.0037193800000000 ] - [ -0.0000064300000000, -0.0011634900000000, -0.0010524500000000 ] - [ -0.0000339200000000, -0.0011714400000000, -0.0004618100000000 ] - [ 0.0002814100000000, -0.0008663700000000, -0.0005998500000000 ] - [ -0.0000142800000000, -0.0011811200000000, -0.0002744300000000 ] - [ 0.0002643600000000, -0.0011733700000000, -0.0004330700000000 ] - [ -0.0111068900000000, 0.0110734200000000, -0.0111712300000000 ] - [ -0.0069559700000000, -0.0000475500000000, -0.0039505100000000 ] - [ -0.0069364200000000, -0.0006543000000000, -0.0031550300000000 ] - [ -0.0070320100000000, -0.0000149900000000, -0.0029896200000000 ] - [ -0.0074114800000000, -0.0000659200000000, -0.0021576600000000 ] - [ -0.0076441000000000, 0.0000224000000000, -0.0018998700000000 ] - [ -0.0074969400000000, 0.0000727500000000, -0.0021400600000000 ] - [ -0.0074949700000000, -0.0000314600000000, -0.0021194100000000 ] - [ 0.0088763900000000, -0.0012521900000000, 0.0034121700000000 ] - [ 0.0056218000000000, 0.0001897700000000, 0.0034306800000000 ] - [ 0.0073454900000000, 0.0007116300000000, 0.0024693000000000 ] - [ 0.0072414400000000, 0.0000047900000000, 0.0025009900000000 ] - [ 0.0058323900000000, -0.0000459300000000, 0.0037047500000000 ] - [ 0.0097823300000000, -0.0005996800000000, 0.0036397500000000 ] - [ 0.0068156100000000, -0.0000083200000000, 0.0029310300000000 ] - [ 0.0071803000000000, -0.0000703100000000, 0.0027349600000000 ] - [ -0.0025280500000000, 0.0001012100000000, 0.0004550300000000 ] - [ -0.0018507500000000, 0.0001392900000000, 0.0016502800000000 ] - [ -0.0025180400000000, -0.0001009000000000, 0.0004974600000000 ] - [ -0.0022444900000000, -0.0001940400000000, 0.0004985000000000 ] - [ 0.0069525100000000, -0.0129345400000000, -0.0061595400000000 ] - [ -0.0041241500000000, 0.0000215700000000, -0.0006708200000000 ] - [ -0.0024323700000000, 0.0007042200000000, -0.0007887600000000 ] - [ -0.0027552900000000, 0.0001328400000000, -0.0002854100000000 ] - [ 0.0009603800000000, 0.0010394300000000, 0.0012001100000000 ] - [ 0.0029886500000000, -0.0001122300000000, -0.0013415300000000 ] - [ 0.0023571500000000, -0.0006652200000000, 0.0000790800000000 ] - [ 0.0026856200000000, -0.0002136500000000, -0.0000774500000000 ] - [ 0.0032978600000000, -0.0000422400000000, 0.0019850500000000 ] - [ 0.0025833700000000, -0.0000036400000000, 0.0004151000000000 ] - [ 0.0026112400000000, 0.0000698800000000, 0.0003627800000000 ] - [ 0.0025115800000000, 0.0000033300000000, -0.0000478300000000 ] - [ 0.0002947600000000, 0.0001582300000000, -0.0001109900000000 ] - [ -0.0011049700000000, 0.0000556300000000, 0.0004469400000000 ] - [ -0.0001953600000000, -0.0000022600000000, 0.0006736300000000 ] - [ -0.0007066200000000, -0.0001253100000000, 0.0007715800000000 ] - [ -0.0021698900000000, 0.0028311100000000, 0.0100556700000000 ] - [ 0.0000431300000000, -0.0001741400000000, 0.0009586600000000 ] - [ -0.0005237100000000, 0.0006754700000000, 0.0004419000000000 ] - [ -0.0002287200000000, 0.0001455700000000, 0.0007788100000000 ] - [ 0.0019143400000000, 0.0009962000000000, -0.0008574000000000 ] - [ 0.0006365900000000, 0.0001460100000000, -0.0006665400000000 ] - [ 0.0004453300000000, -0.0004782000000000, -0.0002510300000000 ] - [ 0.0005518500000000, -0.0000464800000000, -0.0005577500000000 ] - [ 0.0006645000000000, -0.0007406700000000, -0.0017961700000000 ] - [ 0.0002685500000000, -0.0001067000000000, -0.0008808500000000 ] - [ 0.0005369900000000, 0.0004100100000000, -0.0013148400000000 ] - [ 0.0003321800000000, 0.0001118300000000, -0.0009388700000000 ] - [ 0.0035325400000000, -0.0011945600000000, 0.0009289100000000 ] - [ 0.0063677200000000, -0.0001265200000000, 0.0011553500000000 ] - [ 0.0056370400000000, 0.0005636200000000, 0.0015943500000000 ] - [ 0.0061542000000000, 0.0003131000000000, 0.0011768600000000 ] - [ 0.0064168000000000, 0.0003182200000000, 0.0001408100000000 ] - [ 0.0058881700000000, 0.0001815300000000, 0.0004320700000000 ] - [ 0.0062426500000000, -0.0003019700000000, 0.0005476200000000 ] - [ 0.0058153900000000, -0.0002527500000000, 0.0006970900000000 ] - [ -0.0066295600000000, 0.0006567800000000, 0.0024559900000000 ] - [ -0.0062381000000000, -0.0001762200000000, 0.0001122400000000 ] - [ -0.0057315000000000, -0.0003929000000000, -0.0008721500000000 ] - [ -0.0061486800000000, 0.0000679200000000, -0.0005002700000000 ] - [ -0.0059919200000000, 0.0000274300000000, -0.0023517600000000 ] - [ -0.0058698900000000, 0.0000581800000000, -0.0020200500000000 ] - [ -0.0060595900000000, -0.0000029300000000, -0.0013603800000000 ] - [ -0.0058130000000000, -0.0000551600000000, -0.0014677600000000 ] - [ -0.0063751300000000, 0.0028199000000000, -0.0017054200000000 ] - [ -0.0043601200000000, 0.0002230800000000, -0.0002749600000000 ] - [ -0.0046176900000000, -0.0004256500000000, -0.0003578100000000 ] - [ -0.0046698200000000, 0.0000762300000000, 0.0000029400000000 ] - [ -0.0036545800000000, -0.0004573800000000, -0.0018112000000000 ] - [ -0.0055019600000000, 0.0002445000000000, 0.0006770700000000 ] - [ -0.0044433100000000, 0.0003899300000000, -0.0002582800000000 ] - [ -0.0047272600000000, 0.0001399900000000, -0.0003442400000000 ] - [ -0.0110858500000000, 0.0020106400000000, 0.0480753100000000 ] - [ 0.0048388400000000, 0.0000813400000000, 0.0010509000000000 ] - [ 0.0046295200000000, 0.0001551600000000, 0.0006895500000000 ] - [ 0.0047801700000000, -0.0000238600000000, 0.0003962800000000 ] - [ 0.0047716000000000, -0.0000010200000000, -0.0003953400000000 ] - [ 0.0043761500000000, -0.0000668700000000, -0.0007495400000000 ] - [ 0.0047706100000000, -0.0000018800000000, -0.0003759200000000 ] - [ 0.0045153400000000, 0.0000657900000000, -0.0003965600000000 ]- atom: 17 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ 0.0006561400000000, 0.0008511700000000, 0.0019416300000000 ] - [ 0.0022996300000000, 0.0000656300000000, 0.0009639300000000 ] - [ 0.0019296000000000, -0.0003185800000000, 0.0010649900000000 ] - [ 0.0021109900000000, -0.0000918200000000, 0.0010534700000000 ] - [ 0.0023763700000000, -0.0002531000000000, 0.0015303300000000 ] - [ 0.0020527800000000, -0.0000649800000000, 0.0014317100000000 ] - [ 0.0021988200000000, 0.0002340100000000, 0.0014113500000000 ] - [ 0.0020864500000000, 0.0000544000000000, 0.0013261200000000 ] - [ -0.0027984600000000, 0.0034743700000000, -0.0067591200000000 ] - [ -0.0023474200000000, 0.0001053800000000, -0.0014967100000000 ] - [ -0.0020832000000000, 0.0000703000000000, -0.0017156200000000 ] - [ -0.0021969300000000, -0.0000064800000000, -0.0012972700000000 ] - [ -0.0022387800000000, -0.0000068100000000, -0.0006103800000000 ] - [ -0.0020074800000000, -0.0000063900000000, -0.0008646700000000 ] - [ -0.0021443300000000, -0.0000030700000000, -0.0009339700000000 ] - [ -0.0020033800000000, 0.0000429200000000, -0.0010601700000000 ] - [ -0.0107984700000000, -0.0022110900000000, 0.0539105700000000 ] - [ 0.0002380200000000, 0.0008690100000000, -0.0003951700000000 ] - [ 0.0001471700000000, 0.0012834300000000, -0.0005676500000000 ] - [ 0.0001774500000000, 0.0011829000000000, -0.0006057700000000 ] - [ 0.0002683400000000, 0.0012008100000000, -0.0013737700000000 ] - [ -0.0002129200000000, 0.0013883200000000, -0.0011555900000000 ] - [ 0.0001557900000000, 0.0012290200000000, -0.0010117500000000 ] - [ -0.0000576200000000, 0.0012750700000000, -0.0009411000000000 ] - [ 0.0002524700000000, 0.0023397300000000, 0.0005755400000000 ] - [ -0.0000454700000000, 0.0015469000000000, 0.0010027200000000 ] - [ 0.0002642400000000, 0.0002763500000000, 0.0005829600000000 ] - [ -0.0001584100000000, 0.0012686200000000, 0.0009625700000000 ] - [ 0.0005339300000000, 0.0004068400000000, 0.0002812200000000 ] - [ -0.0002075500000000, 0.0008856200000000, 0.0005535000000000 ] - [ -0.0002557500000000, 0.0022065700000000, -0.0000038100000000 ] - [ -0.0000966900000000, 0.0012489000000000, 0.0005939300000000 ] - [ 0.0000380900000000, 0.0013390000000000, -0.0051596600000000 ] - [ -0.0000304200000000, -0.0014757600000000, 0.0009952400000000 ] - [ 0.0001574400000000, -0.0012561800000000, 0.0008693700000000 ] - [ -0.0001358000000000, -0.0011009100000000, 0.0008538500000000 ] - [ 0.0007127100000000, -0.0015472600000000, -0.0006938100000000 ] - [ -0.0002040200000000, -0.0005594900000000, 0.0004707500000000 ] - [ -0.0003544300000000, -0.0009805600000000, 0.0006518000000000 ] - [ -0.0001073000000000, -0.0011669900000000, 0.0006034800000000 ] - [ -0.0008851100000000, -0.0005823700000000, 0.0008515000000000 ] - [ 0.0003746000000000, -0.0008418400000000, -0.0005440500000000 ] - [ -0.0008718200000000, -0.0010860500000000, 0.0021900000000000 ] - [ 0.0001941300000000, -0.0011996900000000, -0.0004677700000000 ] - [ 0.0001903200000000, -0.0012373900000000, -0.0010714100000000 ] - [ -0.0001041900000000, -0.0015097400000000, -0.0009265100000000 ] - [ 0.0002049100000000, -0.0011780400000000, -0.0012460800000000 ] - [ -0.0000746400000000, -0.0011844100000000, -0.0010879800000000 ] - [ -0.0034651800000000, -0.0111611300000000, 0.0061962000000000 ] - [ -0.0076048400000000, 0.0000466100000000, -0.0011565300000000 ] - [ -0.0076351000000000, 0.0006554600000000, -0.0019317900000000 ] - [ -0.0075492900000000, 0.0000163900000000, -0.0020960000000000 ] - [ -0.0071212600000000, 0.0000628600000000, -0.0029596400000000 ] - [ -0.0069178200000000, -0.0000243900000000, -0.0031990500000000 ] - [ -0.0070674300000000, -0.0000700800000000, -0.0029581400000000 ] - [ -0.0070734500000000, 0.0000331700000000, -0.0029756500000000 ] - [ 0.0056691300000000, 0.0012590900000000, 0.0016875600000000 ] - [ 0.0089458700000000, -0.0001938200000000, 0.0016606300000000 ] - [ 0.0072223300000000, -0.0007114000000000, 0.0026274000000000 ] - [ 0.0073039600000000, -0.0000025900000000, 0.0026043800000000 ] - [ 0.0087213000000000, 0.0000449400000000, 0.0013991500000000 ] - [ 0.0047935400000000, 0.0005900300000000, 0.0014612600000000 ] - [ 0.0077457500000000, 0.0000085900000000, 0.0021644900000000 ] - [ 0.0073674200000000, 0.0000736000000000, 0.0023616000000000 ] - [ -0.0024836200000000, -0.0001010900000000, -0.0002838900000000 ] - [ -0.0031546900000000, -0.0001388800000000, -0.0014686500000000 ] - [ -0.0024931000000000, 0.0001008400000000, -0.0003312100000000 ] - [ -0.0027741800000000, 0.0001952800000000, -0.0003486400000000 ] - [ -0.0118668500000000, 0.0128271500000000, 0.0062177300000000 ] - [ -0.0009036500000000, -0.0000199200000000, 0.0008298500000000 ] - [ -0.0025766000000000, -0.0006962000000000, 0.0009577700000000 ] - [ -0.0022549300000000, -0.0001313300000000, 0.0004590000000000 ] - [ 0.0040402200000000, -0.0010299600000000, -0.0013763300000000 ] - [ 0.0020200400000000, 0.0001003600000000, 0.0011677400000000 ] - [ 0.0026548500000000, 0.0006553300000000, -0.0002514500000000 ] - [ 0.0023156100000000, 0.0002164200000000, -0.0001022000000000 ] - [ 0.0017125800000000, 0.0000430200000000, -0.0021485200000000 ] - [ 0.0024236200000000, 0.0000039600000000, -0.0005924200000000 ] - [ 0.0023958700000000, -0.0000681600000000, -0.0005356500000000 ] - [ 0.0024920400000000, -0.0000038200000000, -0.0001309000000000 ] - [ -0.0012001700000000, -0.0001461800000000, 0.0017552400000000 ] - [ 0.0001989300000000, -0.0000295200000000, 0.0011860600000000 ] - [ -0.0007250600000000, 0.0000137000000000, 0.0009945200000000 ] - [ -0.0002003200000000, 0.0001048900000000, 0.0008630400000000 ] - [ 0.0013404100000000, -0.0025928800000000, -0.0080857600000000 ] - [ -0.0009479100000000, 0.0001598700000000, 0.0006816000000000 ] - [ -0.0003760700000000, -0.0006996800000000, 0.0012168600000000 ] - [ -0.0006698500000000, -0.0001471400000000, 0.0008619300000000 ] - [ -0.0010845800000000, -0.0010256000000000, -0.0007325400000000 ] - [ 0.0002816700000000, -0.0001382100000000, -0.0009976500000000 ] - [ 0.0004517500000000, 0.0004828100000000, -0.0014012100000000 ] - [ 0.0003764200000000, 0.0000366800000000, -0.0011020500000000 ] - [ 0.0002415700000000, 0.0007512700000000, 0.0001537700000000 ] - [ 0.0006457900000000, 0.0001049700000000, -0.0007491800000000 ] - [ 0.0003784600000000, -0.0004203700000000, -0.0003095200000000 ] - [ 0.0005765600000000, -0.0001142600000000, -0.0007048700000000 ] - [ 0.0083223800000000, 0.0011579800000000, 0.0010442800000000 ] - [ 0.0054962000000000, 0.0001292400000000, 0.0008784200000000 ] - [ 0.0062515800000000, -0.0005689700000000, 0.0004575200000000 ] - [ 0.0057169000000000, -0.0003350800000000, 0.0008840600000000 ] - [ 0.0054397100000000, -0.0003068200000000, 0.0018949800000000 ] - [ 0.0060015700000000, -0.0001853300000000, 0.0016539900000000 ] - [ 0.0056575000000000, 0.0003030800000000, 0.0015095200000000 ] - [ 0.0060723000000000, 0.0002591100000000, 0.0013761600000000 ] - [ -0.0050845700000000, -0.0005357600000000, -0.0045906200000000 ] - [ -0.0056478000000000, 0.0001887400000000, -0.0021610200000000 ] - [ -0.0061256800000000, 0.0003802000000000, -0.0012085300000000 ] - [ -0.0057350100000000, -0.0000876200000000, -0.0015217500000000 ] - [ -0.0058859500000000, -0.0000061700000000, 0.0003016500000000 ] - [ -0.0060025900000000, -0.0000618700000000, -0.0000209200000000 ] - [ -0.0057994600000000, -0.0000274000000000, -0.0006792600000000 ] - [ -0.0060619000000000, 0.0000667400000000, -0.0005879300000000 ] - [ -0.0029764500000000, -0.0028318400000000, 0.0016881900000000 ] - [ -0.0050057300000000, -0.0002239800000000, 0.0002613800000000 ] - [ -0.0047569500000000, 0.0004309800000000, 0.0003351400000000 ] - [ -0.0046915500000000, -0.0000756100000000, -0.0000268600000000 ] - [ -0.0057068700000000, 0.0004443800000000, 0.0017745600000000 ] - [ -0.0038652900000000, -0.0002392000000000, -0.0006954100000000 ] - [ -0.0049325200000000, -0.0003948300000000, 0.0002317100000000 ] - [ -0.0046343900000000, -0.0001419800000000, 0.0003200800000000 ] - [ 0.0197019800000000, -0.0010164500000000, -0.0483027400000000 ] - [ 0.0045369100000000, -0.0000769800000000, -0.0010177600000000 ] - [ 0.0047431300000000, -0.0001559800000000, -0.0006585900000000 ] - [ 0.0045932400000000, 0.0000207000000000, -0.0003769700000000 ] - [ 0.0045823400000000, 0.0000016900000000, 0.0004073400000000 ] - [ 0.0049938300000000, 0.0000702700000000, 0.0007767600000000 ] - [ 0.0045847100000000, -0.0000089200000000, 0.0003816700000000 ] - [ 0.0048489200000000, -0.0000693000000000, 0.0004098400000000 ]- atom: 49 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ 0.0099948200000000, 0.0000000000000000, 0.0072100600000000 ] - [ 0.0011656700000000, 0.0000000000000000, 0.0012126300000000 ] - [ 0.0022682900000000, 0.0000000000000000, 0.0010136200000000 ] - [ 0.0017290000000000, 0.0000000000000000, 0.0010070000000000 ] - [ 0.0009643900000000, 0.0000000000000000, 0.0028880300000000 ] - [ 0.0020421800000000, 0.0000000000000000, 0.0005942600000000 ] - [ 0.0021186000000000, 0.0000000000000000, 0.0015203200000000 ] - [ 0.0020658300000000, 0.0000000000000000, 0.0011438500000000 ] - [ -0.0041919600000000, 0.0027979400000000, -0.0021680900000000 ] - [ -0.0029722600000000, -0.0012796900000000, -0.0015375400000000 ] - [ -0.0041919600000000, -0.0027979400000000, -0.0021680900000000 ] - [ -0.0029722600000000, 0.0012796900000000, -0.0015375400000000 ] - [ -0.0019368500000000, -0.0000490900000000, -0.0009130300000000 ] - [ -0.0022008700000000, 0.0000319300000000, -0.0010263600000000 ] - [ -0.0019368500000000, 0.0000490900000000, -0.0009130300000000 ] - [ -0.0022008700000000, -0.0000319300000000, -0.0010263600000000 ] - [ 0.0164846600000000, -0.0208733700000000, 0.0010242700000000 ] - [ 0.0032867300000000, 0.0007740500000000, 0.0007179800000000 ] - [ -0.0005029800000000, 0.0031473700000000, -0.0006023000000000 ] - [ 0.0003825100000000, 0.0007299200000000, -0.0003688500000000 ] - [ -0.0004959400000000, 0.0018353400000000, -0.0011282200000000 ] - [ 0.0001374400000000, 0.0009240400000000, -0.0011193900000000 ] - [ -0.0001785900000000, 0.0012609300000000, -0.0010730000000000 ] - [ 0.0003006900000000, 0.0011082200000000, -0.0008952800000000 ] - [ -0.0006927800000000, 0.0011068600000000, 0.0006026500000000 ] - [ 0.0007183900000000, 0.0022755600000000, 0.0010136900000000 ] - [ -0.0014974500000000, 0.0017871100000000, 0.0019717900000000 ] - [ 0.0017160100000000, -0.0013642300000000, -0.0003620200000000 ] - [ 0.0001211900000000, 0.0007995600000000, 0.0003425900000000 ] - [ 0.0000334900000000, 0.0016063700000000, 0.0007074300000000 ] - [ 0.0013760800000000, 0.0024523700000000, -0.0002426700000000 ] - [ -0.0010255700000000, -0.0014668000000000, 0.0030854100000000 ] - [ -0.0014974500000000, -0.0017871100000000, 0.0019717900000000 ] - [ 0.0017160100000000, 0.0013642300000000, -0.0003620200000000 ] - [ -0.0006927800000000, -0.0011068600000000, 0.0006026500000000 ] - [ 0.0007183900000000, -0.0022755600000000, 0.0010136900000000 ] - [ 0.0013760800000000, -0.0024523700000000, -0.0002426700000000 ] - [ -0.0010255700000000, 0.0014668000000000, 0.0030854100000000 ] - [ 0.0001211900000000, -0.0007995600000000, 0.0003425900000000 ] - [ 0.0000334900000000, -0.0016063700000000, 0.0007074300000000 ] - [ 0.0164846600000000, 0.0208733700000000, 0.0010242700000000 ] - [ 0.0032867300000000, -0.0007740500000000, 0.0007179800000000 ] - [ -0.0005029800000000, -0.0031473700000000, -0.0006023000000000 ] - [ 0.0003825100000000, -0.0007299200000000, -0.0003688500000000 ] - [ -0.0004959400000000, -0.0018353400000000, -0.0011282200000000 ] - [ 0.0001374400000000, -0.0009240400000000, -0.0011193900000000 ] - [ -0.0001785900000000, -0.0012609300000000, -0.0010730000000000 ] - [ 0.0003006900000000, -0.0011082200000000, -0.0008952800000000 ] - [ -0.2208199600000000, 0.0000000000000000, 0.0942955900000000 ] - [ -0.0042832200000000, 0.0000000000000000, -0.0031594000000000 ] - [ -0.0095240600000000, 0.0000000000000000, -0.0009861700000000 ] - [ -0.0067161500000000, 0.0000000000000000, -0.0023902500000000 ] - [ -0.0061150000000000, 0.0000000000000000, -0.0042217300000000 ] - [ -0.0072091800000000, 0.0000000000000000, -0.0024574200000000 ] - [ -0.0072623800000000, 0.0000000000000000, -0.0030092000000000 ] - [ -0.0070394200000000, 0.0000000000000000, -0.0026591400000000 ] - [ 0.0076752000000000, -0.0007262600000000, 0.0040142000000000 ] - [ 0.0081378400000000, 0.0022794500000000, 0.0013574200000000 ] - [ 0.0076752000000000, 0.0007262600000000, 0.0040142000000000 ] - [ 0.0081378400000000, -0.0022794500000000, 0.0013574200000000 ] - [ 0.0084308700000000, 0.0000479800000000, 0.0019105800000000 ] - [ 0.0054194600000000, -0.0006456200000000, 0.0024757400000000 ] - [ 0.0084308700000000, -0.0000479800000000, 0.0019105800000000 ] - [ 0.0054194600000000, 0.0006456200000000, 0.0024757400000000 ] - [ -0.0036197800000000, 0.0000000000000000, -0.0042027700000000 ] - [ -0.0020088800000000, 0.0000000000000000, 0.0006167800000000 ] - [ -0.0029141000000000, 0.0000000000000000, -0.0004586600000000 ] - [ -0.0022552100000000, 0.0000000000000000, 0.0001347000000000 ] - [ -0.0227773200000000, 0.0000000000000000, -0.0283485000000000 ] - [ -0.0009078400000000, 0.0000000000000000, 0.0017318300000000 ] - [ -0.0030682000000000, 0.0000000000000000, -0.0002143600000000 ] - [ -0.0020332400000000, 0.0000000000000000, 0.0006523100000000 ] - [ 0.0035601900000000, -0.0003707600000000, -0.0004682800000000 ] - [ 0.0010599800000000, 0.0009517400000000, 0.0012423900000000 ] - [ 0.0035601900000000, 0.0003707600000000, -0.0004682800000000 ] - [ 0.0010599800000000, -0.0009517400000000, 0.0012423900000000 ] - [ 0.0027629900000000, -0.0000466600000000, 0.0004240300000000 ] - [ 0.0020824100000000, 0.0000418100000000, -0.0015561500000000 ] - [ 0.0027629900000000, 0.0000466600000000, 0.0004240300000000 ] - [ 0.0020824100000000, -0.0000418100000000, -0.0015561500000000 ] - [ 0.0004889100000000, -0.0004946600000000, 0.0014912700000000 ] - [ -0.0013979900000000, 0.0000584900000000, 0.0009895300000000 ] - [ 0.0004889100000000, 0.0004946600000000, 0.0014912700000000 ] - [ -0.0013979900000000, -0.0000584900000000, 0.0009895300000000 ] - [ 0.0009302600000000, 0.0040083500000000, 0.0030134700000000 ] - [ -0.0012024000000000, -0.0006394900000000, 0.0002798600000000 ] - [ 0.0009302600000000, -0.0040083500000000, 0.0030134700000000 ] - [ -0.0012024000000000, 0.0006394900000000, 0.0002798600000000 ] - [ -0.0049740600000000, 0.0000000000000000, 0.0005956100000000 ] - [ 0.0106701800000000, 0.0000000000000000, -0.0011632500000000 ] - [ -0.0002649400000000, 0.0000000000000000, -0.0009577900000000 ] - [ 0.0008869100000000, 0.0000000000000000, -0.0007659300000000 ] - [ 0.0007843700000000, 0.0000000000000000, -0.0011641200000000 ] - [ -0.0002732700000000, 0.0000000000000000, 0.0009787600000000 ] - [ 0.0005601000000000, 0.0000000000000000, -0.0009006000000000 ] - [ 0.0004338100000000, 0.0000000000000000, -0.0002221800000000 ] - [ 0.0028368600000000, 0.0000000000000000, -0.0031616700000000 ] - [ 0.0038350100000000, 0.0000000000000000, 0.0022488500000000 ] - [ 0.0055387900000000, 0.0000000000000000, 0.0004882000000000 ] - [ 0.0066240400000000, 0.0000000000000000, 0.0004857200000000 ] - [ 0.0054637000000000, 0.0000000000000000, 0.0014159000000000 ] - [ 0.0084250800000000, 0.0000000000000000, 0.0045944300000000 ] - [ 0.0056902600000000, 0.0000000000000000, 0.0013394400000000 ] - [ 0.0061929600000000, 0.0000000000000000, 0.0014382500000000 ] - [ 0.0027758900000000, -0.0012391600000000, -0.0028290600000000 ] - [ -0.0073136200000000, -0.0002402800000000, -0.0017067000000000 ] - [ 0.0027758900000000, 0.0012391600000000, -0.0028290600000000 ] - [ -0.0073136200000000, 0.0002402800000000, -0.0017067000000000 ] - [ -0.0058002300000000, 0.0000281100000000, 0.0002078900000000 ] - [ -0.0062953300000000, 0.0000465700000000, -0.0012760400000000 ] - [ -0.0058002300000000, -0.0000281100000000, 0.0002078900000000 ] - [ -0.0062953300000000, -0.0000465700000000, -0.0012760400000000 ] - [ -0.0042814100000000, 0.0006185700000000, -0.0010350700000000 ] - [ -0.0049590100000000, -0.0012556200000000, 0.0012046100000000 ] - [ -0.0042814100000000, -0.0006185700000000, -0.0010350700000000 ] - [ -0.0049590100000000, 0.0012556200000000, 0.0012046100000000 ] - [ -0.0056342200000000, 0.0006329000000000, 0.0005290800000000 ] - [ -0.0030086200000000, -0.0003436800000000, 0.0001986100000000 ] - [ -0.0056342200000000, -0.0006329000000000, 0.0005290800000000 ] - [ -0.0030086200000000, 0.0003436800000000, 0.0001986100000000 ] - [ 0.1778905400000000, 0.0000000000000000, -0.0855085400000000 ] - [ 0.0016910100000000, 0.0000000000000000, -0.0007771300000000 ] - [ 0.0064785000000000, 0.0000000000000000, 0.0000497800000000 ] - [ 0.0041649000000000, 0.0000000000000000, -0.0004420900000000 ] - [ 0.0051287200000000, 0.0000000000000000, 0.0020977300000000 ] - [ 0.0044358700000000, 0.0000000000000000, -0.0000751800000000 ] - [ 0.0049413300000000, 0.0000000000000000, 0.0004434000000000 ] - [ 0.0044582900000000, 0.0000000000000000, 0.0000561100000000 ]- atom: 49 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ -0.0057898900000000, 0.0000000000000000, -0.0050269100000000 ] - [ 0.0030050100000000, 0.0000000000000000, 0.0011508300000000 ] - [ 0.0019231500000000, 0.0000000000000000, 0.0013479400000000 ] - [ 0.0024523300000000, 0.0000000000000000, 0.0013554600000000 ] - [ 0.0032139700000000, 0.0000000000000000, -0.0005297400000000 ] - [ 0.0021491400000000, 0.0000000000000000, 0.0017545000000000 ] - [ 0.0020537300000000, 0.0000000000000000, 0.0008399900000000 ] - [ 0.0021127400000000, 0.0000000000000000, 0.0012161800000000 ] - [ 0.0000113800000000, -0.0028081100000000, -0.0001859200000000 ] - [ -0.0012125400000000, 0.0012629700000000, -0.0008286600000000 ] - [ 0.0000113800000000, 0.0028081100000000, -0.0001859200000000 ] - [ -0.0012125400000000, -0.0012629700000000, -0.0008286600000000 ] - [ -0.0022491500000000, 0.0000401800000000, -0.0014503000000000 ] - [ -0.0019882000000000, -0.0000362200000000, -0.0013389300000000 ] - [ -0.0022491500000000, -0.0000401800000000, -0.0014503000000000 ] - [ -0.0019882000000000, 0.0000362200000000, -0.0013389300000000 ] - [ -0.0164610600000000, 0.0234785900000000, -0.0025543400000000 ] - [ -0.0031017000000000, 0.0016206700000000, -0.0022398400000000 ] - [ 0.0006853700000000, -0.0007692400000000, -0.0009250400000000 ] - [ -0.0001921400000000, 0.0016277800000000, -0.0011528900000000 ] - [ 0.0006520200000000, 0.0005698900000000, -0.0004015200000000 ] - [ 0.0000488800000000, 0.0014431900000000, -0.0004009100000000 ] - [ 0.0003661500000000, 0.0011015300000000, -0.0004469600000000 ] - [ -0.0001009900000000, 0.0012376000000000, -0.0006213400000000 ] - [ 0.0005008900000000, 0.0012399000000000, 0.0009237000000000 ] - [ -0.0008892700000000, 0.0001165800000000, 0.0005121500000000 ] - [ 0.0013422000000000, 0.0005987500000000, -0.0004146400000000 ] - [ -0.0018729700000000, 0.0037373800000000, 0.0018820400000000 ] - [ -0.0002910000000000, 0.0015944800000000, 0.0011866100000000 ] - [ -0.0002128100000000, 0.0007754900000000, 0.0008181900000000 ] - [ -0.0015434300000000, -0.0000580200000000, 0.0017730500000000 ] - [ 0.0008460900000000, 0.0038214200000000, -0.0015503500000000 ] - [ 0.0013422000000000, -0.0005987500000000, -0.0004146400000000 ] - [ -0.0018729700000000, -0.0037373800000000, 0.0018820400000000 ] - [ 0.0005008900000000, -0.0012399000000000, 0.0009237000000000 ] - [ -0.0008892700000000, -0.0001165800000000, 0.0005121500000000 ] - [ -0.0015434300000000, 0.0000580200000000, 0.0017730500000000 ] - [ 0.0008460900000000, -0.0038214200000000, -0.0015503500000000 ] - [ -0.0002910000000000, -0.0015944800000000, 0.0011866100000000 ] - [ -0.0002128100000000, -0.0007754900000000, 0.0008181900000000 ] - [ -0.0164610600000000, -0.0234785900000000, -0.0025543400000000 ] - [ -0.0031017000000000, -0.0016206700000000, -0.0022398400000000 ] - [ 0.0006853700000000, 0.0007692400000000, -0.0009250400000000 ] - [ -0.0001921400000000, -0.0016277800000000, -0.0011528900000000 ] - [ 0.0006520200000000, -0.0005698900000000, -0.0004015200000000 ] - [ 0.0000488800000000, -0.0014431900000000, -0.0004009100000000 ] - [ 0.0003661500000000, -0.0011015300000000, -0.0004469600000000 ] - [ -0.0001009900000000, -0.0012376000000000, -0.0006213400000000 ] - [ 0.2129631300000000, 0.0000000000000000, -0.1055527600000000 ] - [ -0.0102459700000000, 0.0000000000000000, -0.0019553300000000 ] - [ -0.0050293800000000, 0.0000000000000000, -0.0041200900000000 ] - [ -0.0078625500000000, 0.0000000000000000, -0.0026913300000000 ] - [ -0.0084173000000000, 0.0000000000000000, -0.0008899200000000 ] - [ -0.0073548200000000, 0.0000000000000000, -0.0026326000000000 ] - [ -0.0073103300000000, 0.0000000000000000, -0.0020794700000000 ] - [ -0.0075325100000000, 0.0000000000000000, -0.0024236600000000 ] - [ 0.0069012100000000, 0.0007297300000000, 0.0010625500000000 ] - [ 0.0064055500000000, -0.0022693000000000, 0.0037389500000000 ] - [ 0.0069012100000000, -0.0007297300000000, 0.0010625500000000 ] - [ 0.0064055500000000, 0.0022693000000000, 0.0037389500000000 ] - [ 0.0061228400000000, -0.0000489600000000, 0.0031894100000000 ] - [ 0.0091457200000000, 0.0006484300000000, 0.0026143100000000 ] - [ 0.0061228400000000, 0.0000489600000000, 0.0031894100000000 ] - [ 0.0091457200000000, -0.0006484300000000, 0.0026143100000000 ] - [ -0.0013961700000000, 0.0000000000000000, 0.0043695600000000 ] - [ -0.0029872800000000, 0.0000000000000000, -0.0004280200000000 ] - [ -0.0020977700000000, 0.0000000000000000, 0.0006233400000000 ] - [ -0.0027551900000000, 0.0000000000000000, 0.0000217700000000 ] - [ 0.0181916700000000, 0.0000000000000000, 0.0288332200000000 ] - [ -0.0040972000000000, 0.0000000000000000, -0.0015545700000000 ] - [ -0.0019388500000000, 0.0000000000000000, 0.0003851600000000 ] - [ -0.0029709300000000, 0.0000000000000000, -0.0004788300000000 ] - [ 0.0014425300000000, 0.0003765500000000, 0.0002928200000000 ] - [ 0.0039324000000000, -0.0009542000000000, -0.0014450200000000 ] - [ 0.0014425300000000, -0.0003765500000000, 0.0002928200000000 ] - [ 0.0039324000000000, 0.0009542000000000, -0.0014450200000000 ] - [ 0.0022525400000000, 0.0000455700000000, -0.0005752100000000 ] - [ 0.0029174400000000, -0.0000406600000000, 0.0013747900000000 ] - [ 0.0022525400000000, -0.0000455700000000, -0.0005752100000000 ] - [ 0.0029174400000000, 0.0000406600000000, 0.0013747900000000 ] - [ -0.0013736300000000, 0.0004959000000000, 0.0001583200000000 ] - [ 0.0005001400000000, -0.0000358100000000, 0.0006414700000000 ] - [ -0.0013736300000000, -0.0004959000000000, 0.0001583200000000 ] - [ 0.0005001400000000, 0.0000358100000000, 0.0006414700000000 ] - [ -0.0018225800000000, -0.0040137200000000, -0.0013694100000000 ] - [ 0.0003137400000000, 0.0006232100000000, 0.0013593800000000 ] - [ -0.0018225800000000, 0.0040137200000000, -0.0013694100000000 ] - [ 0.0003137400000000, -0.0006232100000000, 0.0013593800000000 ] - [ 0.0058826200000000, 0.0000000000000000, -0.0022425900000000 ] - [ -0.0095449100000000, 0.0000000000000000, -0.0001657700000000 ] - [ 0.0011463300000000, 0.0000000000000000, -0.0006994000000000 ] - [ 0.0000289700000000, 0.0000000000000000, -0.0008847900000000 ] - [ 0.0001057600000000, 0.0000000000000000, -0.0004878600000000 ] - [ 0.0011622000000000, 0.0000000000000000, -0.0025973700000000 ] - [ 0.0003411700000000, 0.0000000000000000, -0.0007252300000000 ] - [ 0.0004575600000000, 0.0000000000000000, -0.0014158600000000 ] - [ 0.0090557500000000, 0.0000000000000000, 0.0052171700000000 ] - [ 0.0083090600000000, 0.0000000000000000, -0.0004091700000000 ] - [ 0.0063516200000000, 0.0000000000000000, 0.0015603400000000 ] - [ 0.0052635300000000, 0.0000000000000000, 0.0015663100000000 ] - [ 0.0063928200000000, 0.0000000000000000, 0.0006044600000000 ] - [ 0.0034563000000000, 0.0000000000000000, -0.0025460600000000 ] - [ 0.0062122800000000, 0.0000000000000000, 0.0007120700000000 ] - [ 0.0057035700000000, 0.0000000000000000, 0.0006248300000000 ] - [ -0.0146406100000000, 0.0013396400000000, 0.0007529100000000 ] - [ -0.0045826500000000, 0.0002590700000000, -0.0003194300000000 ] - [ -0.0146406100000000, -0.0013396400000000, 0.0007529100000000 ] - [ -0.0045826500000000, -0.0002590700000000, -0.0003194300000000 ] - [ -0.0060730500000000, -0.0000048100000000, -0.0022422200000000 ] - [ -0.0055899200000000, -0.0000523300000000, -0.0007723000000000 ] - [ -0.0060730500000000, 0.0000048100000000, -0.0022422200000000 ] - [ -0.0055899200000000, 0.0000523300000000, -0.0007723000000000 ] - [ -0.0050965900000000, -0.0006086100000000, 0.0010244200000000 ] - [ -0.0044068600000000, 0.0012404400000000, -0.0012249000000000 ] - [ -0.0050965900000000, 0.0006086100000000, 0.0010244200000000 ] - [ -0.0044068600000000, -0.0012404400000000, -0.0012249000000000 ] - [ -0.0037179900000000, -0.0006340500000000, -0.0005563400000000 ] - [ -0.0063442900000000, 0.0003266800000000, -0.0002061800000000 ] - [ -0.0037179900000000, 0.0006340500000000, -0.0005563400000000 ] - [ -0.0063442900000000, -0.0003266800000000, -0.0002061800000000 ] - [ -0.1759999200000000, 0.0000000000000000, 0.0914248700000000 ] - [ 0.0076468400000000, 0.0000000000000000, 0.0007930200000000 ] - [ 0.0028546100000000, 0.0000000000000000, -0.0000159700000000 ] - [ 0.0052005000000000, 0.0000000000000000, 0.0004571400000000 ] - [ 0.0042305500000000, 0.0000000000000000, -0.0020726800000000 ] - [ 0.0049084600000000, 0.0000000000000000, 0.0000942100000000 ] - [ 0.0044255900000000, 0.0000000000000000, -0.0004437400000000 ] - [ 0.0048826900000000, 0.0000000000000000, -0.0000474800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021080900000000, 0.0054568300000000, 0.0012058700000000 ] - [ 0.0020823800000000, 0.0001895300000000, 0.0011774500000000 ] - [ 0.0020861100000000, -0.0006407300000000, 0.0011860300000000 ] - [ 0.0020829100000000, -0.0001841800000000, 0.0011800100000000 ] - [ 0.0020773400000000, -0.0000024100000000, 0.0011851300000000 ] - [ 0.0020832000000000, 0.0003008800000000, 0.0011793000000000 ] - [ 0.0020893000000000, -0.0000564200000000, 0.0011762700000000 ] - [ 0.0020791900000000, -0.0002500600000000, 0.0011823700000000 ] - [ -0.0018571000000000, -0.0001011400000000, -0.0012371200000000 ] - [ -0.0029632500000000, -0.0004804000000000, -0.0012499800000000 ] - [ -0.0023143600000000, -0.0001203000000000, -0.0011341000000000 ] - [ -0.0012098800000000, -0.0004703600000000, -0.0011165800000000 ] - [ -0.0021440600000000, -0.0000095200000000, -0.0011264500000000 ] - [ -0.0021427000000000, 0.0000020100000000, -0.0012541400000000 ] - [ -0.0020247300000000, 0.0000002000000000, -0.0012304200000000 ] - [ -0.0020297100000000, 0.0000046700000000, -0.0011117500000000 ] - [ -0.0071509600000000, -0.0054010400000000, 0.0084916600000000 ] - [ 0.0008649000000000, 0.0005260200000000, -0.0005312600000000 ] - [ 0.0004700400000000, 0.0028744200000000, -0.0013127100000000 ] - [ -0.0000880200000000, 0.0014878700000000, -0.0008415100000000 ] - [ 0.0001195400000000, 0.0009808100000000, -0.0008215700000000 ] - [ 0.0001736900000000, 0.0009391200000000, -0.0007063400000000 ] - [ 0.0000290500000000, 0.0014503800000000, -0.0007102600000000 ] - [ 0.0000211900000000, 0.0014236700000000, -0.0008209500000000 ] - [ -0.0007348800000000, 0.0019336900000000, -0.0002316500000000 ] - [ 0.0001629400000000, 0.0016955100000000, 0.0008477300000000 ] - [ 0.0021228200000000, 0.0014973300000000, 0.0028841700000000 ] - [ -0.0002587200000000, 0.0000958000000000, 0.0004989300000000 ] - [ -0.0001079300000000, 0.0012802000000000, 0.0007642000000000 ] - [ 0.0003232100000000, 0.0019463000000000, 0.0009858100000000 ] - [ -0.0001448800000000, 0.0010226600000000, 0.0007863900000000 ] - [ -0.0010111900000000, -0.0004168800000000, 0.0010610000000000 ] - [ -0.0023343100000000, -0.0008604100000000, -0.0013765600000000 ] - [ 0.0000937200000000, -0.0023142700000000, 0.0010330700000000 ] - [ 0.0005226000000000, -0.0004150700000000, 0.0017286900000000 ] - [ -0.0003299700000000, -0.0006977600000000, 0.0006787200000000 ] - [ -0.0000131700000000, -0.0013823500000000, 0.0007364700000000 ] - [ 0.0008366400000000, -0.0028133200000000, 0.0004578100000000 ] - [ -0.0000657500000000, -0.0011038700000000, 0.0007611200000000 ] - [ -0.0004959600000000, -0.0004396700000000, 0.0005399300000000 ] - [ 0.0072882300000000, -0.0076613000000000, -0.0099539600000000 ] - [ -0.0006926600000000, -0.0018566000000000, -0.0009910400000000 ] - [ -0.0003098200000000, 0.0004947700000000, -0.0002023800000000 ] - [ 0.0002824300000000, -0.0008730700000000, -0.0006747100000000 ] - [ 0.0000392400000000, -0.0014228800000000, -0.0007127000000000 ] - [ 0.0000060100000000, -0.0014302200000000, -0.0008175400000000 ] - [ 0.0001598500000000, -0.0009155400000000, -0.0008121100000000 ] - [ 0.0001787100000000, -0.0009229700000000, -0.0006946800000000 ] - [ -0.0076180900000000, -0.0433123700000000, -0.0022401100000000 ] - [ -0.0072710500000000, -0.0001180200000000, -0.0025521300000000 ] - [ -0.0072876100000000, 0.0035258400000000, -0.0025325300000000 ] - [ -0.0072958000000000, 0.0000856500000000, -0.0025362300000000 ] - [ -0.0072620400000000, -0.0000626000000000, -0.0025614400000000 ] - [ -0.0072872900000000, -0.0001840300000000, -0.0025425500000000 ] - [ -0.0072875800000000, 0.0000817100000000, -0.0025444400000000 ] - [ -0.0072881300000000, 0.0001606300000000, -0.0025432100000000 ] - [ 0.0065476100000000, -0.0000061200000000, 0.0030059100000000 ] - [ 0.0095837100000000, 0.0009259800000000, 0.0006235100000000 ] - [ 0.0080198200000000, 0.0000008800000000, 0.0020859600000000 ] - [ 0.0049972800000000, 0.0009240600000000, 0.0044497900000000 ] - [ 0.0073292400000000, 0.0000006100000000, 0.0025432500000000 ] - [ 0.0066235700000000, 0.0000385500000000, 0.0029298400000000 ] - [ 0.0072387800000000, 0.0000018700000000, 0.0025448900000000 ] - [ 0.0079276300000000, 0.0000427000000000, 0.0021595400000000 ] - [ -0.0025031400000000, -0.0003499700000000, 0.0000848500000000 ] - [ -0.0025007900000000, -0.0002086400000000, 0.0000938500000000 ] - [ -0.0025056300000000, 0.0002097500000000, 0.0000775500000000 ] - [ -0.0025090300000000, 0.0001931200000000, 0.0000713700000000 ] - [ -0.0025620500000000, -0.0028005500000000, 0.0000014100000000 ] - [ -0.0025047300000000, -0.0000484100000000, 0.0000812800000000 ] - [ -0.0024998200000000, 0.0001856700000000, 0.0000998100000000 ] - [ -0.0025036800000000, 0.0000618300000000, 0.0000844200000000 ] - [ 0.0024535200000000, 0.0000140500000000, 0.0001161200000000 ] - [ 0.0033671700000000, 0.0016892400000000, 0.0037558600000000 ] - [ 0.0025527900000000, 0.0000140500000000, -0.0002927400000000 ] - [ 0.0016371700000000, 0.0016872200000000, -0.0038947600000000 ] - [ 0.0022269300000000, 0.0000281500000000, -0.0009274900000000 ] - [ 0.0023944400000000, 0.0000116500000000, -0.0005084300000000 ] - [ 0.0027780300000000, 0.0000288100000000, 0.0007538600000000 ] - [ 0.0026023100000000, 0.0000112100000000, 0.0003192400000000 ] - [ -0.0004917600000000, -0.0001907600000000, 0.0017474100000000 ] - [ -0.0003543700000000, 0.0000177000000000, 0.0009314000000000 ] - [ -0.0004331600000000, -0.0001986200000000, -0.0001108300000000 ] - [ -0.0005596700000000, -0.0000063100000000, 0.0006882500000000 ] - [ 0.0002954800000000, -0.0002229000000000, 0.0001354800000000 ] - [ -0.0006601300000000, -0.0000337700000000, 0.0008724800000000 ] - [ -0.0012025800000000, -0.0002432100000000, 0.0014907200000000 ] - [ -0.0002592400000000, -0.0000329800000000, 0.0007517400000000 ] - [ 0.0004527100000000, 0.0001139400000000, -0.0008099700000000 ] - [ 0.0004610200000000, 0.0053667800000000, -0.0008350700000000 ] - [ 0.0004559000000000, -0.0001109600000000, -0.0008174400000000 ] - [ 0.0004663400000000, -0.0007852200000000, -0.0008194300000000 ] - [ 0.0004548300000000, 0.0008086600000000, -0.0008145600000000 ] - [ 0.0004649200000000, 0.0002765200000000, -0.0008021400000000 ] - [ 0.0004629600000000, -0.0006817100000000, -0.0008018100000000 ] - [ 0.0004624600000000, -0.0003156100000000, -0.0008102700000000 ] - [ 0.0059544400000000, 0.0006124900000000, 0.0010096900000000 ] - [ 0.0059449000000000, 0.0045812200000000, 0.0010167300000000 ] - [ 0.0059647600000000, -0.0005739100000000, 0.0010234200000000 ] - [ 0.0059546200000000, -0.0007305000000000, 0.0010283200000000 ] - [ 0.0059450300000000, 0.0000949700000000, 0.0010140700000000 ] - [ 0.0059615400000000, 0.0004058600000000, 0.0010407600000000 ] - [ 0.0059649100000000, -0.0000997100000000, 0.0010235700000000 ] - [ 0.0059635900000000, -0.0004369400000000, 0.0010309500000000 ] - [ -0.0059437900000000, -0.0054085700000000, -0.0000506600000000 ] - [ -0.0058665600000000, -0.0000231800000000, -0.0011609600000000 ] - [ -0.0059950700000000, -0.0056273600000000, -0.0020306000000000 ] - [ -0.0060510700000000, -0.0000387900000000, -0.0008709200000000 ] - [ -0.0058053900000000, 0.0000117700000000, -0.0009592700000000 ] - [ -0.0059766200000000, -0.0000119400000000, -0.0010427800000000 ] - [ -0.0060999900000000, -0.0000152700000000, -0.0010722700000000 ] - [ -0.0059342800000000, -0.0000090800000000, -0.0009947100000000 ] - [ -0.0036300000000000, -0.0007225800000000, 0.0006286100000000 ] - [ -0.0060726500000000, 0.0002093200000000, 0.0007639100000000 ] - [ -0.0057168700000000, -0.0007261600000000, -0.0006315700000000 ] - [ -0.0032849700000000, 0.0002062300000000, -0.0007731600000000 ] - [ -0.0047570900000000, 0.0000500000000000, -0.0001555000000000 ] - [ -0.0055957200000000, 0.0003168100000000, -0.0023449900000000 ] - [ -0.0045971000000000, 0.0000389300000000, 0.0001483700000000 ] - [ -0.0037506700000000, 0.0003018000000000, 0.0023196500000000 ] - [ 0.0051364000000000, 0.0493591700000000, -0.0002510600000000 ] - [ 0.0046731600000000, 0.0008301800000000, 0.0000046800000000 ] - [ 0.0046747500000000, -0.0011624600000000, 0.0000029800000000 ] - [ 0.0046736200000000, -0.0002838200000000, 0.0000068600000000 ] - [ 0.0046710100000000, 0.0001427400000000, 0.0000073500000000 ] - [ 0.0046787600000000, 0.0002707300000000, 0.0000099000000000 ] - [ 0.0046757100000000, -0.0002283700000000, -0.0000005300000000 ] - [ 0.0046720700000000, -0.0002875700000000, 0.0000013000000000 ]- atom: 49 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ 0.0003242900000000, 0.0000000000000000, 0.0089052400000000 ] - [ 0.0029821400000000, 0.0000000000000000, 0.0014180000000000 ] - [ 0.0021351800000000, 0.0000000000000000, 0.0014966600000000 ] - [ 0.0024334800000000, 0.0000000000000000, 0.0014466200000000 ] - [ 0.0034189600000000, 0.0000000000000000, -0.0007923200000000 ] - [ 0.0018214100000000, 0.0000000000000000, 0.0009732400000000 ] - [ 0.0020734900000000, 0.0000000000000000, 0.0007719800000000 ] - [ 0.0019007600000000, 0.0000000000000000, 0.0009579100000000 ] - [ -0.0000103500000000, -0.0025013600000000, 0.0002589200000000 ] - [ -0.0015447600000000, 0.0007403300000000, -0.0004120500000000 ] - [ -0.0000103500000000, 0.0025013600000000, 0.0002589200000000 ] - [ -0.0015447600000000, -0.0007403300000000, -0.0004120500000000 ] - [ -0.0022045700000000, 0.0000964900000000, -0.0016930400000000 ] - [ -0.0019947000000000, -0.0000539000000000, -0.0017041100000000 ] - [ -0.0022045700000000, -0.0000964900000000, -0.0016930400000000 ] - [ -0.0019947000000000, 0.0000539000000000, -0.0017041100000000 ] - [ -0.0115000800000000, 0.0269118600000000, -0.0123668000000000 ] - [ -0.0013355300000000, 0.0015959800000000, -0.0027788200000000 ] - [ 0.0005595000000000, -0.0007335700000000, -0.0013391200000000 ] - [ -0.0000078600000000, 0.0013973600000000, -0.0013516300000000 ] - [ 0.0006126100000000, 0.0003251600000000, -0.0001158100000000 ] - [ 0.0001812800000000, 0.0012375800000000, 0.0000447400000000 ] - [ 0.0002135800000000, 0.0012289400000000, -0.0002401100000000 ] - [ 0.0000813800000000, 0.0010891100000000, -0.0002728900000000 ] - [ -0.0003464500000000, 0.0002691500000000, 0.0005835100000000 ] - [ -0.0009124300000000, 0.0000982700000000, 0.0004307200000000 ] - [ 0.0057479400000000, 0.0049064700000000, 0.0031558300000000 ] - [ -0.0018645600000000, 0.0033469600000000, 0.0016107300000000 ] - [ -0.0002408300000000, 0.0017232000000000, 0.0012628000000000 ] - [ 0.0004017300000000, 0.0017101200000000, 0.0011618400000000 ] - [ -0.0016283700000000, -0.0000611100000000, 0.0018898800000000 ] - [ 0.0006702900000000, 0.0007487000000000, 0.0012282600000000 ] - [ 0.0057479400000000, -0.0049064700000000, 0.0031558300000000 ] - [ -0.0018645600000000, -0.0033469600000000, 0.0016107300000000 ] - [ -0.0003464500000000, -0.0002691500000000, 0.0005835100000000 ] - [ -0.0009124300000000, -0.0000982700000000, 0.0004307200000000 ] - [ -0.0016283700000000, 0.0000611100000000, 0.0018898800000000 ] - [ 0.0006702900000000, -0.0007487000000000, 0.0012282600000000 ] - [ -0.0002408300000000, -0.0017232000000000, 0.0012628000000000 ] - [ 0.0004017300000000, -0.0017101200000000, 0.0011618400000000 ] - [ -0.0115000800000000, -0.0269118600000000, -0.0123668000000000 ] - [ -0.0013355300000000, -0.0015959800000000, -0.0027788200000000 ] - [ 0.0005595000000000, 0.0007335700000000, -0.0013391200000000 ] - [ -0.0000078600000000, -0.0013973600000000, -0.0013516300000000 ] - [ 0.0006126100000000, -0.0003251600000000, -0.0001158100000000 ] - [ 0.0001812800000000, -0.0012375800000000, 0.0000447400000000 ] - [ 0.0002135800000000, -0.0012289400000000, -0.0002401100000000 ] - [ 0.0000813800000000, -0.0010891100000000, -0.0002728900000000 ] - [ 0.1654465200000000, 0.0000000000000000, -0.1787787400000000 ] - [ -0.0088373600000000, 0.0000000000000000, -0.0028808700000000 ] - [ -0.0050297700000000, 0.0000000000000000, -0.0049599400000000 ] - [ -0.0073440700000000, 0.0000000000000000, -0.0030932200000000 ] - [ -0.0092410100000000, 0.0000000000000000, -0.0002918000000000 ] - [ -0.0072287400000000, 0.0000000000000000, -0.0020863700000000 ] - [ -0.0077394400000000, 0.0000000000000000, -0.0017407100000000 ] - [ -0.0074815500000000, 0.0000000000000000, -0.0019836100000000 ] - [ 0.0085606400000000, 0.0006752000000000, 0.0002464900000000 ] - [ 0.0058620000000000, -0.0025654200000000, 0.0036174700000000 ] - [ 0.0085606400000000, -0.0006752000000000, 0.0002464900000000 ] - [ 0.0058620000000000, 0.0025654200000000, 0.0036174700000000 ] - [ 0.0062820800000000, -0.0000191400000000, 0.0033946200000000 ] - [ 0.0078463700000000, 0.0005822800000000, 0.0033867900000000 ] - [ 0.0062820800000000, 0.0000191400000000, 0.0033946200000000 ] - [ 0.0078463700000000, -0.0005822800000000, 0.0033867900000000 ] - [ -0.0022546900000000, 0.0000000000000000, 0.0060647800000000 ] - [ -0.0025264900000000, 0.0000000000000000, 0.0001536500000000 ] - [ -0.0022204100000000, 0.0000000000000000, 0.0008400900000000 ] - [ -0.0023961900000000, 0.0000000000000000, 0.0005852500000000 ] - [ -0.0000739200000000, 0.0000000000000000, 0.0278529100000000 ] - [ -0.0034678900000000, 0.0000000000000000, -0.0013231700000000 ] - [ -0.0025541300000000, 0.0000000000000000, -0.0001797100000000 ] - [ -0.0028161500000000, 0.0000000000000000, -0.0005865600000000 ] - [ 0.0016958800000000, 0.0003907900000000, 0.0002220100000000 ] - [ 0.0037723900000000, 0.0009229900000000, -0.0007960500000000 ] - [ 0.0016958800000000, -0.0003907900000000, 0.0002220100000000 ] - [ 0.0037723900000000, -0.0009229900000000, -0.0007960500000000 ] - [ 0.0028001500000000, -0.0000127900000000, 0.0009529700000000 ] - [ 0.0027706400000000, -0.0001090100000000, 0.0013471600000000 ] - [ 0.0028001500000000, 0.0000127900000000, 0.0009529700000000 ] - [ 0.0027706400000000, 0.0001090100000000, 0.0013471600000000 ] - [ -0.0007787300000000, 0.0010365000000000, -0.0004891400000000 ] - [ -0.0000078900000000, -0.0000962800000000, 0.0004053000000000 ] - [ -0.0007787300000000, -0.0010365000000000, -0.0004891400000000 ] - [ -0.0000078900000000, 0.0000962800000000, 0.0004053000000000 ] - [ -0.0010735700000000, -0.0040950200000000, -0.0013446600000000 ] - [ -0.0004010400000000, 0.0001086600000000, 0.0012792600000000 ] - [ -0.0010735700000000, 0.0040950200000000, -0.0013446600000000 ] - [ -0.0004010400000000, -0.0001086600000000, 0.0012792600000000 ] - [ 0.0055311200000000, 0.0000000000000000, -0.0019293700000000 ] - [ -0.0036807400000000, 0.0000000000000000, 0.0087692200000000 ] - [ 0.0010101000000000, 0.0000000000000000, -0.0005334100000000 ] - [ 0.0002114000000000, 0.0000000000000000, -0.0002265100000000 ] - [ -0.0004002400000000, 0.0000000000000000, -0.0016629100000000 ] - [ 0.0013299400000000, 0.0000000000000000, -0.0024952100000000 ] - [ 0.0002690200000000, 0.0000000000000000, -0.0012822700000000 ] - [ 0.0005089800000000, 0.0000000000000000, -0.0015178900000000 ] - [ 0.0060523500000000, 0.0000000000000000, 0.0054011700000000 ] - [ 0.0117624500000000, 0.0000000000000000, 0.0016587700000000 ] - [ 0.0059579300000000, 0.0000000000000000, 0.0020074900000000 ] - [ 0.0054177500000000, 0.0000000000000000, 0.0018446300000000 ] - [ 0.0061978000000000, 0.0000000000000000, 0.0000020700000000 ] - [ 0.0044422500000000, 0.0000000000000000, -0.0034112900000000 ] - [ 0.0061416000000000, 0.0000000000000000, 0.0004185600000000 ] - [ 0.0060684800000000, 0.0000000000000000, 0.0002219600000000 ] - [ -0.0121061600000000, 0.0037724000000000, 0.0048004600000000 ] - [ -0.0051487400000000, -0.0000330400000000, 0.0001279300000000 ] - [ -0.0121061600000000, -0.0037724000000000, 0.0048004600000000 ] - [ -0.0051487400000000, 0.0000330400000000, 0.0001279300000000 ] - [ -0.0057355100000000, 0.0000640800000000, -0.0025932200000000 ] - [ -0.0060815100000000, -0.0000731400000000, -0.0018345900000000 ] - [ -0.0057355100000000, -0.0000640800000000, -0.0025932200000000 ] - [ -0.0060815100000000, 0.0000731400000000, -0.0018345900000000 ] - [ -0.0067828200000000, 0.0019507100000000, 0.0002868700000000 ] - [ -0.0041485400000000, 0.0011650300000000, -0.0012570200000000 ] - [ -0.0067828200000000, -0.0019507100000000, 0.0002868700000000 ] - [ -0.0041485400000000, -0.0011650300000000, -0.0012570200000000 ] - [ -0.0037578500000000, -0.0007112700000000, -0.0005648200000000 ] - [ -0.0056605800000000, -0.0009902200000000, -0.0006295500000000 ] - [ -0.0037578500000000, 0.0007112700000000, -0.0005648200000000 ] - [ -0.0056605800000000, 0.0009902200000000, -0.0006295500000000 ] - [ -0.1459584400000000, 0.0000000000000000, 0.1426604600000000 ] - [ 0.0062695300000000, 0.0000000000000000, 0.0010571900000000 ] - [ 0.0029653400000000, 0.0000000000000000, 0.0005873500000000 ] - [ 0.0048904600000000, 0.0000000000000000, 0.0006528900000000 ] - [ 0.0042281100000000, 0.0000000000000000, -0.0031797600000000 ] - [ 0.0045766800000000, 0.0000000000000000, -0.0004264900000000 ] - [ 0.0046669400000000, 0.0000000000000000, -0.0006546900000000 ] - [ 0.0046467000000000, 0.0000000000000000, -0.0005535400000000 ]- atom: 49 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ 0.0035471400000000, 0.0000000000000000, -0.0072155900000000 ] - [ 0.0012000600000000, 0.0000000000000000, 0.0009391300000000 ] - [ 0.0020683100000000, 0.0000000000000000, 0.0008634500000000 ] - [ 0.0017757000000000, 0.0000000000000000, 0.0009048200000000 ] - [ 0.0007685700000000, 0.0000000000000000, 0.0031389300000000 ] - [ 0.0023561200000000, 0.0000000000000000, 0.0013933300000000 ] - [ 0.0021011600000000, 0.0000000000000000, 0.0015865400000000 ] - [ 0.0022749000000000, 0.0000000000000000, 0.0014052400000000 ] - [ -0.0041712300000000, 0.0025025400000000, -0.0026164900000000 ] - [ -0.0026558700000000, -0.0007452800000000, -0.0019487800000000 ] - [ -0.0041712300000000, -0.0025025400000000, -0.0026164900000000 ] - [ -0.0026558700000000, 0.0007452800000000, -0.0019487800000000 ] - [ -0.0019896000000000, -0.0001082900000000, -0.0006702800000000 ] - [ -0.0021872100000000, 0.0000512000000000, -0.0006599900000000 ] - [ -0.0019896000000000, 0.0001082900000000, -0.0006702800000000 ] - [ -0.0021872100000000, -0.0000512000000000, -0.0006599900000000 ] - [ 0.0116469600000000, -0.0242184000000000, 0.0105972900000000 ] - [ 0.0014989400000000, 0.0007964900000000, 0.0012636400000000 ] - [ -0.0003821000000000, 0.0031092800000000, -0.0001842900000000 ] - [ 0.0001982200000000, 0.0009635300000000, -0.0001655600000000 ] - [ -0.0004564700000000, 0.0020840800000000, -0.0014204000000000 ] - [ 0.0000016500000000, 0.0011359500000000, -0.0015681700000000 ] - [ -0.0000244500000000, 0.0011317500000000, -0.0012825600000000 ] - [ 0.0001149300000000, 0.0012627600000000, -0.0012483700000000 ] - [ 0.0001565900000000, 0.0020865800000000, 0.0009422100000000 ] - [ 0.0007465300000000, 0.0023013400000000, 0.0010974700000000 ] - [ -0.0059465300000000, -0.0025410000000000, -0.0016248200000000 ] - [ 0.0017098000000000, -0.0009598700000000, -0.0000843500000000 ] - [ 0.0000738800000000, 0.0006763800000000, 0.0002670600000000 ] - [ -0.0005827700000000, 0.0006709800000000, 0.0003632700000000 ] - [ 0.0014563800000000, 0.0024590000000000, -0.0003578700000000 ] - [ -0.0008495500000000, 0.0016376600000000, 0.0002803600000000 ] - [ -0.0059465300000000, 0.0025410000000000, -0.0016248200000000 ] - [ 0.0017098000000000, 0.0009598700000000, -0.0000843500000000 ] - [ 0.0001565900000000, -0.0020865800000000, 0.0009422100000000 ] - [ 0.0007465300000000, -0.0023013400000000, 0.0010974700000000 ] - [ 0.0014563800000000, -0.0024590000000000, -0.0003578700000000 ] - [ -0.0008495500000000, -0.0016376600000000, 0.0002803600000000 ] - [ 0.0000738800000000, -0.0006763800000000, 0.0002670600000000 ] - [ -0.0005827700000000, -0.0006709800000000, 0.0003632700000000 ] - [ 0.0116469600000000, 0.0242184000000000, 0.0105972900000000 ] - [ 0.0014989400000000, -0.0007964900000000, 0.0012636400000000 ] - [ -0.0003821000000000, -0.0031092800000000, -0.0001842900000000 ] - [ 0.0001982200000000, -0.0009635300000000, -0.0001655600000000 ] - [ -0.0004564700000000, -0.0020840800000000, -0.0014204000000000 ] - [ 0.0000016500000000, -0.0011359500000000, -0.0015681700000000 ] - [ -0.0000244500000000, -0.0011317500000000, -0.0012825600000000 ] - [ 0.0001149300000000, -0.0012627600000000, -0.0012483700000000 ] - [ -0.1717296000000000, 0.0000000000000000, 0.1693926100000000 ] - [ -0.0057065200000000, 0.0000000000000000, -0.0022324900000000 ] - [ -0.0095317000000000, 0.0000000000000000, -0.0001368200000000 ] - [ -0.0072489300000000, 0.0000000000000000, -0.0019826500000000 ] - [ -0.0052894900000000, 0.0000000000000000, -0.0048256700000000 ] - [ -0.0073404500000000, 0.0000000000000000, -0.0030081000000000 ] - [ -0.0068372000000000, 0.0000000000000000, -0.0033530200000000 ] - [ -0.0070949200000000, 0.0000000000000000, -0.0031087000000000 ] - [ 0.0060084100000000, -0.0006768100000000, 0.0048417000000000 ] - [ 0.0087011200000000, 0.0025765500000000, 0.0014818000000000 ] - [ 0.0060084100000000, 0.0006768100000000, 0.0048417000000000 ] - [ 0.0087011200000000, -0.0025765500000000, 0.0014818000000000 ] - [ 0.0082747700000000, 0.0000191800000000, 0.0017026700000000 ] - [ 0.0067314200000000, -0.0005786800000000, 0.0016969200000000 ] - [ 0.0082747700000000, -0.0000191800000000, 0.0017026700000000 ] - [ 0.0067314200000000, 0.0005786800000000, 0.0016969200000000 ] - [ -0.0027533100000000, 0.0000000000000000, -0.0059172600000000 ] - [ -0.0024774000000000, 0.0000000000000000, 0.0000337800000000 ] - [ -0.0027932400000000, 0.0000000000000000, -0.0006793600000000 ] - [ -0.0026227400000000, 0.0000000000000000, -0.0004400800000000 ] - [ -0.0050127000000000, 0.0000000000000000, -0.0272919600000000 ] - [ -0.0015462300000000, 0.0000000000000000, 0.0014967200000000 ] - [ -0.0024512500000000, 0.0000000000000000, 0.0003629200000000 ] - [ -0.0021929800000000, 0.0000000000000000, 0.0007617800000000 ] - [ 0.0033072600000000, -0.0003883000000000, -0.0004054400000000 ] - [ 0.0012300600000000, -0.0009435900000000, 0.0005917100000000 ] - [ 0.0033072600000000, 0.0003883000000000, -0.0004054400000000 ] - [ 0.0012300600000000, 0.0009435900000000, 0.0005917100000000 ] - [ 0.0022104300000000, 0.0000111400000000, -0.0011169900000000 ] - [ 0.0022327100000000, 0.0001111000000000, -0.0015327400000000 ] - [ 0.0022104300000000, -0.0000111400000000, -0.0011169900000000 ] - [ 0.0022327100000000, -0.0001111000000000, -0.0015327400000000 ] - [ -0.0001196500000000, -0.0010451700000000, 0.0021328600000000 ] - [ -0.0008961300000000, 0.0001173700000000, 0.0012162500000000 ] - [ -0.0001196500000000, 0.0010451700000000, 0.0021328600000000 ] - [ -0.0008961300000000, -0.0001173700000000, 0.0012162500000000 ] - [ 0.0001660000000000, 0.0040824400000000, 0.0029778300000000 ] - [ -0.0004882500000000, -0.0001152400000000, 0.0003490100000000 ] - [ 0.0001660000000000, -0.0040824400000000, 0.0029778300000000 ] - [ -0.0004882500000000, 0.0001152400000000, 0.0003490100000000 ] - [ -0.0045993500000000, 0.0000000000000000, 0.0003008500000000 ] - [ 0.0046759700000000, 0.0000000000000000, -0.0102448200000000 ] - [ -0.0001171900000000, 0.0000000000000000, -0.0011114200000000 ] - [ 0.0007087200000000, 0.0000000000000000, -0.0014215100000000 ] - [ 0.0013038900000000, 0.0000000000000000, 0.0000341200000000 ] - [ -0.0004353900000000, 0.0000000000000000, 0.0008855500000000 ] - [ 0.0006443000000000, 0.0000000000000000, -0.0003325500000000 ] - [ 0.0003899500000000, 0.0000000000000000, -0.0001129900000000 ] - [ 0.0058620300000000, 0.0000000000000000, -0.0033535000000000 ] - [ 0.0003130500000000, 0.0000000000000000, 0.0002297600000000 ] - [ 0.0059526900000000, 0.0000000000000000, 0.0000416500000000 ] - [ 0.0064845300000000, 0.0000000000000000, 0.0002119500000000 ] - [ 0.0056833500000000, 0.0000000000000000, 0.0020277800000000 ] - [ 0.0074396900000000, 0.0000000000000000, 0.0054482100000000 ] - [ 0.0057795800000000, 0.0000000000000000, 0.0016406500000000 ] - [ 0.0058426200000000, 0.0000000000000000, 0.0018450600000000 ] - [ 0.0002099100000000, -0.0036950200000000, -0.0068959800000000 ] - [ -0.0067570700000000, 0.0000529300000000, -0.0021618400000000 ] - [ 0.0002099100000000, 0.0036950200000000, -0.0068959800000000 ] - [ -0.0067570700000000, -0.0000529300000000, -0.0021618400000000 ] - [ -0.0061585200000000, -0.0000419800000000, 0.0005598900000000 ] - [ -0.0058147100000000, 0.0000695000000000, -0.0002062000000000 ] - [ -0.0061585200000000, 0.0000419800000000, 0.0005598900000000 ] - [ -0.0058147100000000, -0.0000695000000000, -0.0002062000000000 ] - [ -0.0026168700000000, -0.0019522900000000, -0.0003095700000000 ] - [ -0.0052215600000000, -0.0011759300000000, 0.0012298300000000 ] - [ -0.0026168700000000, 0.0019522900000000, -0.0003095700000000 ] - [ -0.0052215600000000, 0.0011759300000000, 0.0012298300000000 ] - [ -0.0055732600000000, 0.0007029400000000, 0.0005531300000000 ] - [ -0.0036824900000000, 0.0009958800000000, 0.0006245400000000 ] - [ -0.0055732600000000, -0.0007029400000000, 0.0005531300000000 ] - [ -0.0036824900000000, -0.0009958800000000, 0.0006245400000000 ] - [ 0.1471357300000000, 0.0000000000000000, -0.1374711200000000 ] - [ 0.0031034000000000, 0.0000000000000000, -0.0010514700000000 ] - [ 0.0063573600000000, 0.0000000000000000, -0.0005497000000000 ] - [ 0.0044641500000000, 0.0000000000000000, -0.0006218700000000 ] - [ 0.0051418500000000, 0.0000000000000000, 0.0032034000000000 ] - [ 0.0047678300000000, 0.0000000000000000, 0.0004571100000000 ] - [ 0.0047075400000000, 0.0000000000000000, 0.0006639300000000 ] - [ 0.0047270300000000, 0.0000000000000000, 0.0005759300000000 ]- atom: 65 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ 0.0001059000000000, 0.0000000000000000, 0.0042984600000000 ] - [ 0.0015914500000000, 0.0000000000000000, 0.0008284500000000 ] - [ 0.0022700300000000, 0.0000000000000000, 0.0013039400000000 ] - [ 0.0017416900000000, 0.0000000000000000, 0.0009754500000000 ] - [ 0.0018611900000000, 0.0000000000000000, 0.0002582900000000 ] - [ 0.0021113500000000, 0.0000000000000000, 0.0012517500000000 ] - [ 0.0021386100000000, 0.0000000000000000, 0.0011533400000000 ] - [ 0.0020957600000000, 0.0000000000000000, 0.0011988000000000 ] - [ -0.0020708800000000, 0.0000313300000000, -0.0010898500000000 ] - [ -0.0021069200000000, -0.0001497000000000, -0.0015975700000000 ] - [ -0.0020708800000000, -0.0000313300000000, -0.0010898500000000 ] - [ -0.0021069200000000, 0.0001497000000000, -0.0015975700000000 ] - [ -0.0026481900000000, 0.0011422800000000, -0.0015054900000000 ] - [ -0.0020796300000000, -0.0000701100000000, -0.0008575300000000 ] - [ -0.0026481900000000, -0.0011422800000000, -0.0015054900000000 ] - [ -0.0020796300000000, 0.0000701100000000, -0.0008575300000000 ] - [ -0.0000358600000000, 0.0012670000000000, -0.0008232000000000 ] - [ 0.0008539600000000, 0.0010575500000000, 0.0002168800000000 ] - [ -0.0000257000000000, 0.0012844700000000, -0.0008065000000000 ] - [ 0.0002521300000000, 0.0009786900000000, -0.0004108100000000 ] - [ 0.0030934800000000, -0.0049763800000000, 0.0101666400000000 ] - [ 0.0019162000000000, 0.0013125700000000, -0.0018308200000000 ] - [ -0.0002166200000000, 0.0019344700000000, -0.0008000700000000 ] - [ 0.0004208000000000, 0.0009344300000000, -0.0009078600000000 ] - [ -0.0003259500000000, 0.0007136400000000, 0.0005170800000000 ] - [ 0.0005947500000000, 0.0020686100000000, 0.0012023700000000 ] - [ 0.0023161800000000, 0.0031478500000000, 0.0000038900000000 ] - [ 0.0010744000000000, -0.0008415500000000, 0.0016899800000000 ] - [ -0.0001171000000000, 0.0010344400000000, 0.0008686700000000 ] - [ -0.0001791800000000, 0.0010997300000000, 0.0007409500000000 ] - [ 0.0001222000000000, 0.0018005000000000, 0.0016960500000000 ] - [ -0.0002792300000000, 0.0011898300000000, 0.0007796600000000 ] - [ 0.0023161800000000, -0.0031478500000000, 0.0000038900000000 ] - [ 0.0010744000000000, 0.0008415500000000, 0.0016899800000000 ] - [ -0.0003259500000000, -0.0007136400000000, 0.0005170800000000 ] - [ 0.0005947500000000, -0.0020686100000000, 0.0012023700000000 ] - [ 0.0001222000000000, -0.0018005000000000, 0.0016960500000000 ] - [ -0.0002792300000000, -0.0011898300000000, 0.0007796600000000 ] - [ -0.0001171000000000, -0.0010344400000000, 0.0008686700000000 ] - [ -0.0001791800000000, -0.0010997300000000, 0.0007409500000000 ] - [ -0.0000358600000000, -0.0012670000000000, -0.0008232000000000 ] - [ 0.0008539600000000, -0.0010575500000000, 0.0002168800000000 ] - [ -0.0000257000000000, -0.0012844700000000, -0.0008065000000000 ] - [ 0.0002521300000000, -0.0009786900000000, -0.0004108100000000 ] - [ 0.0030934800000000, 0.0049763800000000, 0.0101666400000000 ] - [ 0.0019162000000000, -0.0013125700000000, -0.0018308200000000 ] - [ -0.0002166200000000, -0.0019344700000000, -0.0008000700000000 ] - [ 0.0004208000000000, -0.0009344300000000, -0.0009078600000000 ] - [ -0.0084538800000000, 0.0000000000000000, -0.0026189300000000 ] - [ -0.0067775500000000, 0.0000000000000000, -0.0024095000000000 ] - [ -0.0077043600000000, 0.0000000000000000, -0.0023762100000000 ] - [ -0.0070601000000000, 0.0000000000000000, -0.0023159000000000 ] - [ -0.0279192100000000, 0.0000000000000000, -0.0071137200000000 ] - [ -0.0056732300000000, 0.0000000000000000, -0.0030005800000000 ] - [ -0.0078664300000000, 0.0000000000000000, -0.0027995900000000 ] - [ -0.0068256000000000, 0.0000000000000000, -0.0027033200000000 ] - [ 0.0083526600000000, -0.0000484900000000, 0.0020668600000000 ] - [ 0.0058474800000000, 0.0008949900000000, 0.0033748000000000 ] - [ 0.0083526600000000, 0.0000484900000000, 0.0020668600000000 ] - [ 0.0058474800000000, -0.0008949900000000, 0.0033748000000000 ] - [ 0.0075514300000000, -0.0002855600000000, 0.0029575000000000 ] - [ 0.0068540800000000, -0.0001087200000000, 0.0026856000000000 ] - [ 0.0075514300000000, 0.0002855600000000, 0.0029575000000000 ] - [ 0.0068540800000000, 0.0001087200000000, 0.0026856000000000 ] - [ -0.0716457300000000, 0.0000000000000000, -0.0767636600000000 ] - [ -0.0013017100000000, 0.0000000000000000, 0.0004115000000000 ] - [ -0.0032642000000000, 0.0000000000000000, -0.0007256000000000 ] - [ -0.0021282700000000, 0.0000000000000000, 0.0000833700000000 ] - [ -0.0026308800000000, 0.0000000000000000, 0.0003208700000000 ] - [ -0.0021083600000000, 0.0000000000000000, 0.0012628700000000 ] - [ -0.0025723700000000, 0.0000000000000000, 0.0001530700000000 ] - [ -0.0022860100000000, 0.0000000000000000, 0.0005830500000000 ] - [ 0.0028416200000000, 0.0000256600000000, 0.0006723400000000 ] - [ 0.0024041400000000, 0.0000201300000000, 0.0000686200000000 ] - [ 0.0028416200000000, -0.0000256600000000, 0.0006723400000000 ] - [ 0.0024041400000000, -0.0000201300000000, 0.0000686200000000 ] - [ 0.0032920200000000, -0.0000643100000000, 0.0001497300000000 ] - [ 0.0035781500000000, 0.0031212300000000, -0.0000648500000000 ] - [ 0.0032920200000000, 0.0000643100000000, 0.0001497300000000 ] - [ 0.0035781500000000, -0.0031212300000000, -0.0000648500000000 ] - [ 0.0037846000000000, 0.0030605000000000, 0.0025107000000000 ] - [ -0.0016169600000000, -0.0003361900000000, 0.0008371100000000 ] - [ 0.0037846000000000, -0.0030605000000000, 0.0025107000000000 ] - [ -0.0016169600000000, 0.0003361900000000, 0.0008371100000000 ] - [ -0.0002785800000000, 0.0000530300000000, 0.0006349900000000 ] - [ -0.0006253500000000, -0.0001352700000000, 0.0004895200000000 ] - [ -0.0002785800000000, -0.0000530300000000, 0.0006349900000000 ] - [ -0.0006253500000000, 0.0001352700000000, 0.0004895200000000 ] - [ 0.0002363500000000, 0.0000000000000000, -0.0011585900000000 ] - [ 0.0007444000000000, 0.0000000000000000, -0.0015279800000000 ] - [ 0.0003129800000000, 0.0000000000000000, -0.0010069600000000 ] - [ 0.0005961900000000, 0.0000000000000000, -0.0009889000000000 ] - [ -0.0047685200000000, 0.0000000000000000, -0.0015721500000000 ] - [ 0.0028957300000000, 0.0000000000000000, -0.0015865400000000 ] - [ 0.0002061800000000, 0.0000000000000000, -0.0009487400000000 ] - [ 0.0007303200000000, 0.0000000000000000, -0.0000469700000000 ] - [ 0.0052652300000000, 0.0000000000000000, 0.0011898900000000 ] - [ 0.0080293200000000, 0.0000000000000000, 0.0003735500000000 ] - [ 0.0055725700000000, 0.0000000000000000, 0.0011476800000000 ] - [ 0.0064959800000000, 0.0000000000000000, 0.0007805700000000 ] - [ 0.0043974000000000, 0.0000000000000000, -0.0009758600000000 ] - [ 0.0070121600000000, 0.0000000000000000, 0.0013818900000000 ] - [ 0.0056918200000000, 0.0000000000000000, 0.0008771100000000 ] - [ 0.0060770600000000, 0.0000000000000000, 0.0012087700000000 ] - [ -0.0053254600000000, 0.0000977500000000, -0.0007964800000000 ] - [ -0.0066433500000000, -0.0001393100000000, -0.0016717900000000 ] - [ -0.0053254600000000, -0.0000977500000000, -0.0007964800000000 ] - [ -0.0066433500000000, 0.0001393100000000, -0.0016717900000000 ] - [ -0.0048288800000000, 0.0012178200000000, -0.0004259600000000 ] - [ -0.0064259000000000, -0.0000778800000000, -0.0010454200000000 ] - [ -0.0048288800000000, -0.0012178200000000, -0.0004259600000000 ] - [ -0.0064259000000000, 0.0000778800000000, -0.0010454200000000 ] - [ -0.0056041200000000, 0.0010420800000000, -0.0000450300000000 ] - [ -0.0050653600000000, -0.0023140200000000, -0.0020885400000000 ] - [ -0.0056041200000000, -0.0010420800000000, -0.0000450300000000 ] - [ -0.0050653600000000, 0.0023140200000000, -0.0020885400000000 ] - [ -0.0049420600000000, 0.0004716300000000, -0.0005164300000000 ] - [ -0.0045190500000000, 0.0000074900000000, -0.0000956200000000 ] - [ -0.0049420600000000, -0.0004716300000000, -0.0005164300000000 ] - [ -0.0045190500000000, -0.0000074900000000, -0.0000956200000000 ] - [ 0.0048694100000000, 0.0000000000000000, -0.0001495400000000 ] - [ 0.0041042600000000, 0.0000000000000000, -0.0006035000000000 ] - [ 0.0048382400000000, 0.0000000000000000, -0.0000471700000000 ] - [ 0.0044580400000000, 0.0000000000000000, -0.0003788100000000 ] - [ 0.0734598000000000, 0.0000000000000000, 0.0581020900000000 ] - [ 0.0029750500000000, 0.0000000000000000, -0.0000226000000000 ] - [ 0.0054857500000000, 0.0000000000000000, 0.0007845800000000 ] - [ 0.0042362700000000, 0.0000000000000000, 0.0000117600000000 ]- atom: 65 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ 0.0040792900000000, 0.0000000000000000, -0.0019576400000000 ] - [ 0.0025716100000000, 0.0000000000000000, 0.0015279600000000 ] - [ 0.0019154900000000, 0.0000000000000000, 0.0010651400000000 ] - [ 0.0024147500000000, 0.0000000000000000, 0.0013897700000000 ] - [ 0.0023051000000000, 0.0000000000000000, 0.0020935500000000 ] - [ 0.0020531500000000, 0.0000000000000000, 0.0011150300000000 ] - [ 0.0020335600000000, 0.0000000000000000, 0.0012042500000000 ] - [ 0.0020654100000000, 0.0000000000000000, 0.0011686000000000 ] - [ -0.0021017500000000, -0.0000282200000000, -0.0012791700000000 ] - [ -0.0020649000000000, 0.0001422400000000, -0.0007723000000000 ] - [ -0.0021017500000000, 0.0000282200000000, -0.0012791700000000 ] - [ -0.0020649000000000, -0.0001422400000000, -0.0007723000000000 ] - [ -0.0015422100000000, -0.0011415500000000, -0.0008700500000000 ] - [ -0.0020938200000000, 0.0000627200000000, -0.0015141700000000 ] - [ -0.0015422100000000, 0.0011415500000000, -0.0008700500000000 ] - [ -0.0020938200000000, -0.0000627200000000, -0.0015141700000000 ] - [ 0.0002180600000000, 0.0010997900000000, -0.0006942500000000 ] - [ -0.0006840600000000, 0.0013312700000000, -0.0017457700000000 ] - [ 0.0001997300000000, 0.0010945400000000, -0.0007155100000000 ] - [ -0.0000555300000000, 0.0013743900000000, -0.0011047300000000 ] - [ -0.0028223500000000, 0.0072704800000000, -0.0118484000000000 ] - [ -0.0017090200000000, 0.0010648900000000, 0.0002942800000000 ] - [ 0.0004076400000000, 0.0004395500000000, -0.0007196200000000 ] - [ -0.0002171900000000, 0.0014018200000000, -0.0006076500000000 ] - [ 0.0001351300000000, 0.0016399800000000, 0.0009992700000000 ] - [ -0.0007607000000000, 0.0003323400000000, 0.0003278100000000 ] - [ -0.0025371200000000, -0.0008179900000000, 0.0015188000000000 ] - [ -0.0012346100000000, 0.0032162400000000, -0.0001403500000000 ] - [ -0.0000550700000000, 0.0013549200000000, 0.0006631600000000 ] - [ 0.0000039200000000, 0.0012877900000000, 0.0007857800000000 ] - [ -0.0002805500000000, 0.0006087800000000, -0.0001568400000000 ] - [ 0.0001013000000000, 0.0011869700000000, 0.0007429600000000 ] - [ -0.0025371200000000, 0.0008179900000000, 0.0015188000000000 ] - [ -0.0012346100000000, -0.0032162400000000, -0.0001403500000000 ] - [ 0.0001351300000000, -0.0016399800000000, 0.0009992700000000 ] - [ -0.0007607000000000, -0.0003323400000000, 0.0003278100000000 ] - [ -0.0002805500000000, -0.0006087800000000, -0.0001568400000000 ] - [ 0.0001013000000000, -0.0011869700000000, 0.0007429600000000 ] - [ -0.0000550700000000, -0.0013549200000000, 0.0006631600000000 ] - [ 0.0000039200000000, -0.0012877900000000, 0.0007857800000000 ] - [ 0.0002180600000000, -0.0010997900000000, -0.0006942500000000 ] - [ -0.0006840600000000, -0.0013312700000000, -0.0017457700000000 ] - [ 0.0001997300000000, -0.0010945400000000, -0.0007155100000000 ] - [ -0.0000555300000000, -0.0013743900000000, -0.0011047300000000 ] - [ -0.0028223500000000, -0.0072704800000000, -0.0118484000000000 ] - [ -0.0017090200000000, -0.0010648900000000, 0.0002942800000000 ] - [ 0.0004076400000000, -0.0004395500000000, -0.0007196200000000 ] - [ -0.0002171900000000, -0.0014018200000000, -0.0006076500000000 ] - [ -0.0061489700000000, 0.0000000000000000, -0.0024431700000000 ] - [ -0.0077680600000000, 0.0000000000000000, -0.0027000400000000 ] - [ -0.0068690900000000, 0.0000000000000000, -0.0027078100000000 ] - [ -0.0075350500000000, 0.0000000000000000, -0.0027559600000000 ] - [ 0.0134200600000000, 0.0000000000000000, 0.0019958400000000 ] - [ -0.0088871900000000, 0.0000000000000000, -0.0020962700000000 ] - [ -0.0067232500000000, 0.0000000000000000, -0.0022872600000000 ] - [ -0.0077510900000000, 0.0000000000000000, -0.0023851300000000 ] - [ 0.0062162300000000, 0.0000475000000000, 0.0030226100000000 ] - [ 0.0086977000000000, -0.0008934900000000, 0.0017179400000000 ] - [ 0.0062162300000000, -0.0000475000000000, 0.0030226100000000 ] - [ 0.0086977000000000, 0.0008934900000000, 0.0017179400000000 ] - [ 0.0070215000000000, 0.0002819300000000, 0.0021364600000000 ] - [ 0.0077035000000000, 0.0001098700000000, 0.0024041300000000 ] - [ 0.0070215000000000, -0.0002819300000000, 0.0021364600000000 ] - [ 0.0077035000000000, -0.0001098700000000, 0.0024041300000000 ] - [ 0.0655286000000000, 0.0000000000000000, 0.0772401900000000 ] - [ -0.0036909100000000, 0.0000000000000000, -0.0002096400000000 ] - [ -0.0017546700000000, 0.0000000000000000, 0.0008788500000000 ] - [ -0.0028864500000000, 0.0000000000000000, 0.0000711900000000 ] - [ -0.0023830400000000, 0.0000000000000000, -0.0001459400000000 ] - [ -0.0028997100000000, 0.0000000000000000, -0.0010895900000000 ] - [ -0.0024321600000000, 0.0000000000000000, 0.0000424900000000 ] - [ -0.0027200600000000, 0.0000000000000000, -0.0004007100000000 ] - [ 0.0021665600000000, -0.0000233600000000, -0.0008408900000000 ] - [ 0.0025993900000000, -0.0000197900000000, -0.0002481200000000 ] - [ 0.0021665600000000, 0.0000233600000000, -0.0008408900000000 ] - [ 0.0025993900000000, 0.0000197900000000, -0.0002481200000000 ] - [ 0.0017178300000000, 0.0000627600000000, -0.0003304500000000 ] - [ 0.0014158900000000, -0.0030987300000000, -0.0001328400000000 ] - [ 0.0017178300000000, -0.0000627600000000, -0.0003304500000000 ] - [ 0.0014158900000000, 0.0030987300000000, -0.0001328400000000 ] - [ -0.0047030500000000, -0.0030085500000000, -0.0008373900000000 ] - [ 0.0007008200000000, 0.0003467400000000, 0.0007864300000000 ] - [ -0.0047030500000000, 0.0030085500000000, -0.0008373900000000 ] - [ 0.0007008200000000, -0.0003467400000000, 0.0007864300000000 ] - [ -0.0006251500000000, -0.0000563900000000, 0.0009951400000000 ] - [ -0.0002882900000000, 0.0001304300000000, 0.0011388100000000 ] - [ -0.0006251500000000, 0.0000563900000000, 0.0009951400000000 ] - [ -0.0002882900000000, -0.0001304300000000, 0.0011388100000000 ] - [ 0.0006803200000000, 0.0000000000000000, -0.0004782400000000 ] - [ 0.0001605300000000, 0.0000000000000000, -0.0001162600000000 ] - [ 0.0005939100000000, 0.0000000000000000, -0.0006410100000000 ] - [ 0.0003326200000000, 0.0000000000000000, -0.0006492500000000 ] - [ 0.0057018600000000, 0.0000000000000000, -0.0000378700000000 ] - [ -0.0014742900000000, 0.0000000000000000, -0.0001670300000000 ] - [ 0.0007087300000000, 0.0000000000000000, -0.0006689900000000 ] - [ 0.0001899600000000, 0.0000000000000000, -0.0015832900000000 ] - [ 0.0066376500000000, 0.0000000000000000, 0.0008572700000000 ] - [ 0.0038607500000000, 0.0000000000000000, 0.0017197100000000 ] - [ 0.0063245400000000, 0.0000000000000000, 0.0009040900000000 ] - [ 0.0053960400000000, 0.0000000000000000, 0.0012795200000000 ] - [ 0.0074607600000000, 0.0000000000000000, 0.0030012900000000 ] - [ 0.0048884800000000, 0.0000000000000000, 0.0006839200000000 ] - [ 0.0062085700000000, 0.0000000000000000, 0.0011769000000000 ] - [ 0.0058329400000000, 0.0000000000000000, 0.0008605300000000 ] - [ -0.0065626400000000, -0.0001000000000000, -0.0012685500000000 ] - [ -0.0052520500000000, 0.0001519400000000, -0.0003762000000000 ] - [ -0.0065626400000000, 0.0001000000000000, -0.0012685500000000 ] - [ -0.0052520500000000, -0.0001519400000000, -0.0003762000000000 ] - [ -0.0070386400000000, -0.0011864600000000, -0.0016243200000000 ] - [ -0.0054697400000000, 0.0000714500000000, -0.0009994500000000 ] - [ -0.0070386400000000, 0.0011864600000000, -0.0016243200000000 ] - [ -0.0054697400000000, -0.0000714500000000, -0.0009994500000000 ] - [ -0.0037728600000000, -0.0010558400000000, 0.0000448200000000 ] - [ -0.0042669700000000, 0.0022885900000000, 0.0020719500000000 ] - [ -0.0037728600000000, 0.0010558400000000, 0.0000448200000000 ] - [ -0.0042669700000000, -0.0022885900000000, 0.0020719500000000 ] - [ -0.0044166600000000, -0.0004664100000000, 0.0005045400000000 ] - [ -0.0048365400000000, -0.0000067100000000, 0.0000858900000000 ] - [ -0.0044166600000000, 0.0004664100000000, 0.0005045400000000 ] - [ -0.0048365400000000, 0.0000067100000000, 0.0000858900000000 ] - [ 0.0044830400000000, 0.0000000000000000, 0.0001679600000000 ] - [ 0.0052473900000000, 0.0000000000000000, 0.0005935400000000 ] - [ 0.0045107400000000, 0.0000000000000000, 0.0000720200000000 ] - [ 0.0049036600000000, 0.0000000000000000, 0.0003890500000000 ] - [ -0.0637892500000000, 0.0000000000000000, -0.0580699900000000 ] - [ 0.0063551200000000, 0.0000000000000000, 0.0000572400000000 ] - [ 0.0038915700000000, 0.0000000000000000, -0.0007873900000000 ] - [ 0.0051295800000000, 0.0000000000000000, -0.0000049600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020871400000000, 0.0014826900000000, 0.0011818300000000 ] - [ 0.0020942000000000, 0.0005889000000000, 0.0011754500000000 ] - [ 0.0020914000000000, -0.0003266900000000, 0.0011811100000000 ] - [ 0.0020859700000000, -0.0005985900000000, 0.0011805300000000 ] - [ 0.0020852900000000, -0.0002103800000000, 0.0011747800000000 ] - [ 0.0020821400000000, 0.0000305500000000, 0.0011819600000000 ] - [ 0.0020876300000000, -0.0000495300000000, 0.0011805600000000 ] - [ 0.0020898200000000, -0.0000370600000000, 0.0011785500000000 ] - [ -0.0021095200000000, -0.0000079800000000, -0.0013064600000000 ] - [ -0.0021992000000000, 0.0000172800000000, -0.0016032000000000 ] - [ -0.0020690400000000, -0.0000097900000000, -0.0010538600000000 ] - [ -0.0019819900000000, 0.0000192800000000, -0.0007580300000000 ] - [ -0.0021224900000000, -0.0000907000000000, -0.0013759100000000 ] - [ -0.0023058900000000, -0.0000067000000000, -0.0009956600000000 ] - [ -0.0020630500000000, -0.0001000700000000, -0.0009859700000000 ] - [ -0.0018764300000000, -0.0000082900000000, -0.0013625600000000 ] - [ 0.0001087700000000, 0.0009643700000000, -0.0006453900000000 ] - [ 0.0000883900000000, 0.0008116900000000, -0.0006152500000000 ] - [ 0.0000544500000000, 0.0014333600000000, -0.0008801700000000 ] - [ -0.0000822000000000, 0.0015367300000000, -0.0010299200000000 ] - [ 0.0005717500000000, -0.0063295600000000, -0.0143191600000000 ] - [ 0.0001049200000000, 0.0008748500000000, -0.0007335800000000 ] - [ -0.0001958800000000, 0.0025108100000000, -0.0001276200000000 ] - [ -0.0001007100000000, 0.0014903000000000, -0.0006910700000000 ] - [ -0.0007998200000000, 0.0016069100000000, 0.0012132100000000 ] - [ 0.0008095900000000, 0.0027993400000000, 0.0013133600000000 ] - [ 0.0016208800000000, 0.0015130200000000, 0.0002803500000000 ] - [ -0.0014380000000000, -0.0000812600000000, 0.0003885600000000 ] - [ -0.0000987500000000, 0.0012393800000000, 0.0006864000000000 ] - [ -0.0000789200000000, 0.0012674200000000, 0.0007620200000000 ] - [ -0.0001115300000000, 0.0011457000000000, 0.0008039500000000 ] - [ -0.0000994000000000, 0.0011003200000000, 0.0007637900000000 ] - [ -0.0018416600000000, -0.0008273700000000, 0.0012381000000000 ] - [ 0.0012904400000000, -0.0025042100000000, 0.0011420200000000 ] - [ 0.0005893100000000, -0.0007389100000000, 0.0003094200000000 ] - [ -0.0009703200000000, 0.0003980300000000, 0.0002197400000000 ] - [ -0.0000441600000000, -0.0012691600000000, 0.0007375700000000 ] - [ -0.0000857400000000, -0.0012708100000000, 0.0007593900000000 ] - [ -0.0000737100000000, -0.0011481400000000, 0.0008414200000000 ] - [ -0.0001006100000000, -0.0011098400000000, 0.0007626500000000 ] - [ 0.0000769800000000, -0.0013998500000000, -0.0008717400000000 ] - [ 0.0000745200000000, -0.0015876500000000, -0.0009173300000000 ] - [ 0.0001168100000000, -0.0009530300000000, -0.0006429300000000 ] - [ 0.0002776600000000, -0.0008229400000000, -0.0004864900000000 ] - [ -0.0004217100000000, -0.0086095300000000, 0.0126911500000000 ] - [ 0.0000657800000000, -0.0015048400000000, -0.0007917900000000 ] - [ 0.0003899700000000, 0.0001519700000000, -0.0014045800000000 ] - [ 0.0002999900000000, -0.0008610200000000, -0.0008282500000000 ] - [ -0.0073035700000000, -0.0003509100000000, -0.0025301500000000 ] - [ -0.0072696400000000, -0.0002087300000000, -0.0025560300000000 ] - [ -0.0072835400000000, 0.0002086900000000, -0.0025433100000000 ] - [ -0.0072988500000000, 0.0001931100000000, -0.0025343600000000 ] - [ -0.0073405200000000, -0.0028015700000000, -0.0025362300000000 ] - [ -0.0072787300000000, -0.0000494100000000, -0.0025478500000000 ] - [ -0.0072885700000000, 0.0001866900000000, -0.0025472200000000 ] - [ -0.0072917000000000, 0.0000620200000000, -0.0025424800000000 ] - [ 0.0069061000000000, 0.0000131700000000, 0.0028263800000000 ] - [ 0.0082333600000000, 0.0016947300000000, 0.0038795100000000 ] - [ 0.0076640900000000, 0.0000162300000000, 0.0022615600000000 ] - [ 0.0063420800000000, 0.0016811900000000, 0.0012241600000000 ] - [ 0.0072329200000000, 0.0000254000000000, 0.0025238100000000 ] - [ 0.0073242700000000, 0.0000102600000000, 0.0024441400000000 ] - [ 0.0073319600000000, 0.0000300300000000, 0.0025757100000000 ] - [ 0.0072442100000000, 0.0000130100000000, 0.0026441300000000 ] - [ -0.0025786100000000, -0.0408472700000000, -0.0004658700000000 ] - [ -0.0024969300000000, -0.0002294800000000, 0.0001000500000000 ] - [ -0.0025049500000000, 0.0012765700000000, 0.0000702300000000 ] - [ -0.0025108700000000, 0.0002017100000000, 0.0000656400000000 ] - [ -0.0025062300000000, -0.0000148600000000, 0.0000847900000000 ] - [ -0.0025039500000000, -0.0000308800000000, 0.0000861600000000 ] - [ -0.0025009300000000, 0.0000301700000000, 0.0000953300000000 ] - [ -0.0025030100000000, 0.0000297800000000, 0.0000858000000000 ] - [ 0.0025273800000000, -0.0000003200000000, 0.0000150800000000 ] - [ 0.0025228700000000, -0.0000032800000000, 0.0000807800000000 ] - [ 0.0024816200000000, -0.0000029900000000, -0.0001798600000000 ] - [ 0.0024862100000000, -0.0000022500000000, -0.0002432400000000 ] - [ 0.0024479900000000, -0.0000384000000000, -0.0007163800000000 ] - [ 0.0056202400000000, 0.0036454200000000, 0.0010220500000000 ] - [ 0.0025625200000000, -0.0000336600000000, 0.0005404200000000 ] - [ -0.0005874200000000, 0.0036168800000000, -0.0012076300000000 ] - [ 0.0015231700000000, -0.0072672100000000, -0.0004709400000000 ] - [ -0.0008183200000000, 0.0000155800000000, 0.0010689100000000 ] - [ -0.0024608100000000, -0.0073717900000000, 0.0021122200000000 ] - [ -0.0000818100000000, -0.0000087900000000, 0.0005647200000000 ] - [ -0.0004344400000000, -0.0000032300000000, 0.0008165600000000 ] - [ -0.0004390800000000, -0.0000005700000000, 0.0007875100000000 ] - [ -0.0004613100000000, -0.0000000100000000, 0.0008178900000000 ] - [ -0.0004613600000000, 0.0000048600000000, 0.0008457900000000 ] - [ 0.0004524800000000, 0.0000885800000000, -0.0008203800000000 ] - [ 0.0004440400000000, 0.0001027200000000, -0.0008274800000000 ] - [ 0.0004456500000000, -0.0000880500000000, -0.0008249000000000 ] - [ 0.0004592000000000, -0.0001139800000000, -0.0008240200000000 ] - [ 0.0004460900000000, 0.0006659700000000, -0.0008098000000000 ] - [ 0.0004506700000000, 0.0046314400000000, -0.0007921300000000 ] - [ 0.0004580000000000, -0.0006237000000000, -0.0008101400000000 ] - [ 0.0004483700000000, -0.0015915200000000, -0.0008170300000000 ] - [ 0.0059602800000000, 0.0005503000000000, 0.0010224300000000 ] - [ 0.0059393800000000, 0.0045884600000000, 0.0010079600000000 ] - [ 0.0059565100000000, -0.0004852700000000, 0.0010238200000000 ] - [ 0.0059523800000000, -0.0013084800000000, 0.0010295800000000 ] - [ 0.0059375200000000, 0.0001257500000000, 0.0010127000000000 ] - [ 0.0059591700000000, 0.0001718300000000, 0.0010236700000000 ] - [ 0.0059630700000000, -0.0000886700000000, 0.0010315600000000 ] - [ 0.0059604200000000, -0.0000982600000000, 0.0010315800000000 ] - [ -0.0054732300000000, -0.0001552500000000, -0.0018559000000000 ] - [ -0.0061124000000000, 0.0000182100000000, -0.0015300000000000 ] - [ -0.0064247600000000, -0.0001524500000000, -0.0002235000000000 ] - [ -0.0057953800000000, -0.0000012500000000, -0.0005111000000000 ] - [ -0.0059026900000000, -0.0003856300000000, 0.0003428100000000 ] - [ -0.0059145400000000, 0.0000115700000000, -0.0009143100000000 ] - [ -0.0059886500000000, -0.0004327600000000, -0.0023738900000000 ] - [ -0.0059904700000000, 0.0000105000000000, -0.0011368100000000 ] - [ -0.0037826200000000, -0.0003724300000000, 0.0003669500000000 ] - [ -0.0076074900000000, -0.0011287200000000, -0.0027745000000000 ] - [ -0.0055775900000000, -0.0003652700000000, -0.0003778500000000 ] - [ -0.0017900900000000, -0.0011266700000000, 0.0027385200000000 ] - [ -0.0047032700000000, 0.0000213600000000, -0.0000505000000000 ] - [ -0.0047548700000000, 0.0000116200000000, -0.0000613700000000 ] - [ -0.0046714500000000, 0.0000070100000000, 0.0000223700000000 ] - [ -0.0046132000000000, 0.0000074900000000, 0.0000379600000000 ] - [ 0.0046825500000000, 0.0001626300000000, 0.0000131600000000 ] - [ 0.0046854800000000, 0.0001788200000000, 0.0000130500000000 ] - [ 0.0046838000000000, -0.0002166400000000, 0.0000128900000000 ] - [ 0.0046847200000000, -0.0003852700000000, 0.0000079700000000 ] - [ 0.0048597900000000, 0.0546326500000000, 0.0006360900000000 ] - [ 0.0046864900000000, 0.0000857400000000, 0.0000126700000000 ] - [ 0.0046854400000000, -0.0008709600000000, 0.0000039300000000 ] - [ 0.0046823700000000, -0.0002902600000000, 0.0000052100000000 ]- atom: 65 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ 0.0095579400000000, 0.0000000000000000, -0.0046225500000000 ] - [ 0.0015994300000000, 0.0000000000000000, 0.0013477900000000 ] - [ 0.0019364700000000, 0.0000000000000000, 0.0011295300000000 ] - [ 0.0019003600000000, 0.0000000000000000, 0.0010907600000000 ] - [ 0.0014143400000000, 0.0000000000000000, -0.0011843900000000 ] - [ 0.0020879100000000, 0.0000000000000000, 0.0010082400000000 ] - [ 0.0022156200000000, 0.0000000000000000, 0.0010689500000000 ] - [ 0.0021027800000000, 0.0000000000000000, 0.0012117400000000 ] - [ -0.0019194200000000, -0.0001748500000000, -0.0015320100000000 ] - [ -0.0021955400000000, -0.0003291300000000, -0.0016426500000000 ] - [ -0.0019194200000000, 0.0001748500000000, -0.0015320100000000 ] - [ -0.0021955400000000, 0.0003291300000000, -0.0016426500000000 ] - [ -0.0037720100000000, 0.0025723100000000, -0.0023734300000000 ] - [ -0.0018485300000000, 0.0003018500000000, -0.0009683400000000 ] - [ -0.0037720100000000, -0.0025723100000000, -0.0023734300000000 ] - [ -0.0018485300000000, -0.0003018500000000, -0.0009683400000000 ] - [ -0.0003951900000000, 0.0018878200000000, -0.0005535200000000 ] - [ 0.0018821500000000, 0.0012488200000000, 0.0012053300000000 ] - [ -0.0000375900000000, 0.0010465700000000, -0.0003786400000000 ] - [ 0.0003165500000000, 0.0008998400000000, -0.0003361600000000 ] - [ 0.0180135800000000, -0.0255128800000000, -0.0037562500000000 ] - [ -0.0003863500000000, 0.0009407000000000, -0.0010893000000000 ] - [ -0.0000282200000000, 0.0029422200000000, -0.0017024200000000 ] - [ 0.0000825000000000, 0.0012521500000000, -0.0010367100000000 ] - [ 0.0001577400000000, 0.0018992400000000, 0.0010643500000000 ] - [ 0.0003626900000000, 0.0016544000000000, 0.0008661700000000 ] - [ -0.0054903300000000, -0.0023569600000000, 0.0006649900000000 ] - [ 0.0012291700000000, 0.0006588300000000, -0.0002043100000000 ] - [ -0.0002376800000000, 0.0006517500000000, 0.0011126800000000 ] - [ -0.0002305500000000, 0.0009507100000000, 0.0007531500000000 ] - [ 0.0007512400000000, 0.0025698400000000, 0.0028375100000000 ] - [ -0.0003649500000000, 0.0014109000000000, 0.0011376000000000 ] - [ -0.0054903300000000, 0.0023569600000000, 0.0006649900000000 ] - [ 0.0012291700000000, -0.0006588300000000, -0.0002043100000000 ] - [ 0.0001577400000000, -0.0018992400000000, 0.0010643500000000 ] - [ 0.0003626900000000, -0.0016544000000000, 0.0008661700000000 ] - [ 0.0007512400000000, -0.0025698400000000, 0.0028375100000000 ] - [ -0.0003649500000000, -0.0014109000000000, 0.0011376000000000 ] - [ -0.0002376800000000, -0.0006517500000000, 0.0011126800000000 ] - [ -0.0002305500000000, -0.0009507100000000, 0.0007531500000000 ] - [ -0.0003951900000000, -0.0018878200000000, -0.0005535200000000 ] - [ 0.0018821500000000, -0.0012488200000000, 0.0012053300000000 ] - [ -0.0000375900000000, -0.0010465700000000, -0.0003786400000000 ] - [ 0.0003165500000000, -0.0008998400000000, -0.0003361600000000 ] - [ 0.0180135800000000, 0.0255128800000000, -0.0037562500000000 ] - [ -0.0003863500000000, -0.0009407000000000, -0.0010893000000000 ] - [ -0.0000282200000000, -0.0029422200000000, -0.0017024200000000 ] - [ 0.0000825000000000, -0.0012521500000000, -0.0010367100000000 ] - [ -0.0110075500000000, 0.0000000000000000, 0.0020611500000000 ] - [ -0.0069481500000000, 0.0000000000000000, -0.0023820600000000 ] - [ -0.0076636400000000, 0.0000000000000000, -0.0020253200000000 ] - [ -0.0073438000000000, 0.0000000000000000, -0.0020764800000000 ] - [ -0.0273542700000000, 0.0000000000000000, 0.0167591300000000 ] - [ -0.0062743000000000, 0.0000000000000000, -0.0032500100000000 ] - [ -0.0073842900000000, 0.0000000000000000, -0.0028297000000000 ] - [ -0.0069269700000000, 0.0000000000000000, -0.0029686800000000 ] - [ 0.0065643900000000, 0.0002102200000000, 0.0028924500000000 ] - [ 0.0090416400000000, 0.0033130900000000, 0.0020265100000000 ] - [ 0.0065643900000000, -0.0002102200000000, 0.0028924500000000 ] - [ 0.0090416400000000, -0.0033130900000000, 0.0020265100000000 ] - [ 0.0076581000000000, -0.0007023000000000, 0.0036145700000000 ] - [ 0.0060346700000000, -0.0003575000000000, 0.0034496600000000 ] - [ 0.0076581000000000, 0.0007023000000000, 0.0036145700000000 ] - [ 0.0060346700000000, 0.0003575000000000, 0.0034496600000000 ] - [ -0.0479332600000000, 0.0000000000000000, -0.2658315400000000 ] - [ -0.0026041700000000, 0.0000000000000000, -0.0010406600000000 ] - [ -0.0029763800000000, 0.0000000000000000, -0.0026236600000000 ] - [ -0.0026172800000000, 0.0000000000000000, -0.0005564000000000 ] - [ -0.0022583300000000, 0.0000000000000000, 0.0027381700000000 ] - [ -0.0015473800000000, 0.0000000000000000, 0.0029372000000000 ] - [ -0.0024327200000000, 0.0000000000000000, 0.0008381000000000 ] - [ -0.0021142200000000, 0.0000000000000000, 0.0009566200000000 ] - [ 0.0030809800000000, 0.0000885900000000, 0.0017096100000000 ] - [ 0.0026726800000000, 0.0001473300000000, 0.0009895200000000 ] - [ 0.0030809800000000, -0.0000885900000000, 0.0017096100000000 ] - [ 0.0026726800000000, -0.0001473300000000, 0.0009895200000000 ] - [ 0.0024782100000000, -0.0005762100000000, -0.0027270700000000 ] - [ 0.0021666100000000, -0.0000202600000000, -0.0025421800000000 ] - [ 0.0024782100000000, 0.0005762100000000, -0.0027270700000000 ] - [ 0.0021666100000000, 0.0000202600000000, -0.0025421800000000 ] - [ 0.0014248500000000, -0.0041564600000000, 0.0083926500000000 ] - [ -0.0005249600000000, 0.0001864000000000, 0.0013705600000000 ] - [ 0.0014248500000000, 0.0041564600000000, 0.0083926500000000 ] - [ -0.0005249600000000, -0.0001864000000000, 0.0013705600000000 ] - [ -0.0001071500000000, -0.0000513500000000, -0.0002086400000000 ] - [ -0.0008613200000000, -0.0002777600000000, 0.0001419400000000 ] - [ -0.0001071500000000, 0.0000513500000000, -0.0002086400000000 ] - [ -0.0008613200000000, 0.0002777600000000, 0.0001419400000000 ] - [ 0.0005245200000000, 0.0000000000000000, -0.0020539500000000 ] - [ 0.0004651100000000, 0.0000000000000000, -0.0026771300000000 ] - [ 0.0004436600000000, 0.0000000000000000, -0.0015023000000000 ] - [ 0.0004320900000000, 0.0000000000000000, -0.0012041400000000 ] - [ 0.0019473600000000, 0.0000000000000000, 0.0043778300000000 ] - [ 0.0002907400000000, 0.0000000000000000, 0.0085374300000000 ] - [ 0.0002393500000000, 0.0000000000000000, 0.0000420400000000 ] - [ 0.0007708300000000, 0.0000000000000000, -0.0001334400000000 ] - [ 0.0065783800000000, 0.0000000000000000, 0.0010573400000000 ] - [ 0.0001053800000000, 0.0000000000000000, -0.0018235000000000 ] - [ 0.0062236900000000, 0.0000000000000000, 0.0007090800000000 ] - [ 0.0063120300000000, 0.0000000000000000, 0.0009611100000000 ] - [ 0.0033821200000000, 0.0000000000000000, -0.0026058400000000 ] - [ 0.0091806700000000, 0.0000000000000000, -0.0007707100000000 ] - [ 0.0054448100000000, 0.0000000000000000, 0.0009931300000000 ] - [ 0.0062422700000000, 0.0000000000000000, 0.0010308900000000 ] - [ -0.0055248200000000, -0.0011345400000000, -0.0022692100000000 ] - [ -0.0062158400000000, -0.0002831400000000, -0.0016511300000000 ] - [ -0.0055248200000000, 0.0011345400000000, -0.0022692100000000 ] - [ -0.0062158400000000, 0.0002831400000000, -0.0016511300000000 ] - [ -0.0039917500000000, 0.0038411500000000, -0.0015005600000000 ] - [ -0.0063735400000000, 0.0003167000000000, -0.0006158600000000 ] - [ -0.0039917500000000, -0.0038411500000000, -0.0015005600000000 ] - [ -0.0063735400000000, -0.0003167000000000, -0.0006158600000000 ] - [ -0.0030441100000000, -0.0021398400000000, 0.0017928500000000 ] - [ -0.0068598600000000, -0.0016454800000000, 0.0010287500000000 ] - [ -0.0030441100000000, 0.0021398400000000, 0.0017928500000000 ] - [ -0.0068598600000000, 0.0016454800000000, 0.0010287500000000 ] - [ -0.0050877100000000, 0.0010153300000000, -0.0014371400000000 ] - [ -0.0044581700000000, 0.0001868800000000, -0.0007795300000000 ] - [ -0.0050877100000000, -0.0010153300000000, -0.0014371400000000 ] - [ -0.0044581700000000, -0.0001868800000000, -0.0007795300000000 ] - [ 0.0066184300000000, 0.0000000000000000, -0.0020108500000000 ] - [ 0.0034423300000000, 0.0000000000000000, -0.0011319400000000 ] - [ 0.0047057000000000, 0.0000000000000000, -0.0005523200000000 ] - [ 0.0043285200000000, 0.0000000000000000, -0.0006453100000000 ] - [ 0.0318014000000000, 0.0000000000000000, 0.2395295800000000 ] - [ 0.0047195000000000, 0.0000000000000000, 0.0008117700000000 ] - [ 0.0056963300000000, 0.0000000000000000, 0.0013102100000000 ] - [ 0.0047523000000000, 0.0000000000000000, 0.0005034800000000 ]- atom: 65 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ -0.0053529300000000, 0.0000000000000000, 0.0069881900000000 ] - [ 0.0025539600000000, 0.0000000000000000, 0.0010264900000000 ] - [ 0.0022427000000000, 0.0000000000000000, 0.0012396600000000 ] - [ 0.0022558000000000, 0.0000000000000000, 0.0012799200000000 ] - [ 0.0027579100000000, 0.0000000000000000, 0.0035388200000000 ] - [ 0.0020805400000000, 0.0000000000000000, 0.0013492700000000 ] - [ 0.0019512200000000, 0.0000000000000000, 0.0012862700000000 ] - [ 0.0020608600000000, 0.0000000000000000, 0.0011467700000000 ] - [ -0.0022434900000000, 0.0001768500000000, -0.0008379900000000 ] - [ -0.0019669900000000, 0.0003170400000000, -0.0007258400000000 ] - [ -0.0022434900000000, -0.0001768500000000, -0.0008379900000000 ] - [ -0.0019669900000000, -0.0003170400000000, -0.0007258400000000 ] - [ -0.0004019000000000, -0.0025793700000000, 0.0000177500000000 ] - [ -0.0023247800000000, -0.0003037000000000, -0.0014029500000000 ] - [ -0.0004019000000000, 0.0025793700000000, 0.0000177500000000 ] - [ -0.0023247800000000, 0.0003037000000000, -0.0014029500000000 ] - [ 0.0005748500000000, 0.0004850200000000, -0.0009668100000000 ] - [ -0.0017062600000000, 0.0011473700000000, -0.0027255300000000 ] - [ 0.0002088800000000, 0.0013304100000000, -0.0011452500000000 ] - [ -0.0001263500000000, 0.0014605100000000, -0.0011857400000000 ] - [ -0.0180371400000000, 0.0282407800000000, 0.0024361900000000 ] - [ 0.0005577500000000, 0.0014241700000000, -0.0004205000000000 ] - [ 0.0002174400000000, -0.0005821600000000, 0.0001821100000000 ] - [ 0.0001138100000000, 0.0010939000000000, -0.0004762600000000 ] - [ -0.0003444600000000, 0.0004569100000000, 0.0004507900000000 ] - [ -0.0005336600000000, 0.0007340100000000, 0.0006544000000000 ] - [ 0.0052763400000000, 0.0046978600000000, 0.0008439400000000 ] - [ -0.0013899800000000, 0.0017408400000000, 0.0017206500000000 ] - [ 0.0000691400000000, 0.0017418100000000, 0.0004162300000000 ] - [ 0.0000622100000000, 0.0014416400000000, 0.0007757200000000 ] - [ -0.0009175400000000, -0.0001673700000000, -0.0013031900000000 ] - [ 0.0001936600000000, 0.0009688300000000, 0.0003899100000000 ] - [ 0.0052763400000000, -0.0046978600000000, 0.0008439400000000 ] - [ -0.0013899800000000, -0.0017408400000000, 0.0017206500000000 ] - [ -0.0003444600000000, -0.0004569100000000, 0.0004507900000000 ] - [ -0.0005336600000000, -0.0007340100000000, 0.0006544000000000 ] - [ -0.0009175400000000, 0.0001673700000000, -0.0013031900000000 ] - [ 0.0001936600000000, -0.0009688300000000, 0.0003899100000000 ] - [ 0.0000691400000000, -0.0017418100000000, 0.0004162300000000 ] - [ 0.0000622100000000, -0.0014416400000000, 0.0007757200000000 ] - [ 0.0005748500000000, -0.0004850200000000, -0.0009668100000000 ] - [ -0.0017062600000000, -0.0011473700000000, -0.0027255300000000 ] - [ 0.0002088800000000, -0.0013304100000000, -0.0011452500000000 ] - [ -0.0001263500000000, -0.0014605100000000, -0.0011857400000000 ] - [ -0.0180371400000000, -0.0282407800000000, 0.0024361900000000 ] - [ 0.0005577500000000, -0.0014241700000000, -0.0004205000000000 ] - [ 0.0002174400000000, 0.0005821600000000, 0.0001821100000000 ] - [ 0.0001138100000000, -0.0010939000000000, -0.0004762600000000 ] - [ -0.0036012800000000, 0.0000000000000000, -0.0071042600000000 ] - [ -0.0075870100000000, 0.0000000000000000, -0.0027382900000000 ] - [ -0.0068952500000000, 0.0000000000000000, -0.0030712200000000 ] - [ -0.0072404700000000, 0.0000000000000000, -0.0030072800000000 ] - [ 0.0129779000000000, 0.0000000000000000, -0.0221628600000000 ] - [ -0.0082973200000000, 0.0000000000000000, -0.0018414300000000 ] - [ -0.0071853600000000, 0.0000000000000000, -0.0022618800000000 ] - [ -0.0076484900000000, 0.0000000000000000, -0.0021195900000000 ] - [ 0.0079907000000000, -0.0002117700000000, 0.0022004800000000 ] - [ 0.0055324900000000, -0.0033034800000000, 0.0030619700000000 ] - [ 0.0079907000000000, 0.0002117700000000, 0.0022004800000000 ] - [ 0.0055324900000000, 0.0033034800000000, 0.0030619700000000 ] - [ 0.0068938700000000, 0.0007014400000000, 0.0014860300000000 ] - [ 0.0085183100000000, 0.0003594100000000, 0.0016508900000000 ] - [ 0.0068938700000000, -0.0007014400000000, 0.0014860300000000 ] - [ 0.0085183100000000, -0.0003594100000000, 0.0016508900000000 ] - [ 0.0466116700000000, 0.0000000000000000, 0.2769452800000000 ] - [ -0.0024052400000000, 0.0000000000000000, 0.0012306700000000 ] - [ -0.0020331700000000, 0.0000000000000000, 0.0027871300000000 ] - [ -0.0024029100000000, 0.0000000000000000, 0.0007030600000000 ] - [ -0.0027535200000000, 0.0000000000000000, -0.0025663800000000 ] - [ -0.0034626800000000, 0.0000000000000000, -0.0027641000000000 ] - [ -0.0025730800000000, 0.0000000000000000, -0.0006499200000000 ] - [ -0.0028949900000000, 0.0000000000000000, -0.0007867900000000 ] - [ 0.0019241100000000, -0.0000847200000000, -0.0018899900000000 ] - [ 0.0023353900000000, -0.0001461900000000, -0.0011617600000000 ] - [ 0.0019241100000000, 0.0000847200000000, -0.0018899900000000 ] - [ 0.0023353900000000, 0.0001461900000000, -0.0011617600000000 ] - [ 0.0025291500000000, 0.0005748600000000, 0.0025563900000000 ] - [ 0.0028044100000000, -0.0000165700000000, 0.0023239700000000 ] - [ 0.0025291500000000, -0.0005748600000000, 0.0025563900000000 ] - [ 0.0028044100000000, 0.0000165700000000, 0.0023239700000000 ] - [ -0.0023558800000000, 0.0042631800000000, -0.0067094300000000 ] - [ -0.0003598000000000, -0.0001588700000000, 0.0002434500000000 ] - [ -0.0023558800000000, -0.0042631800000000, -0.0067094300000000 ] - [ -0.0003598000000000, 0.0001588700000000, 0.0002434500000000 ] - [ -0.0007789300000000, 0.0000453800000000, 0.0018370500000000 ] - [ -0.0000282800000000, 0.0002666300000000, 0.0014844200000000 ] - [ -0.0007789300000000, -0.0000453800000000, 0.0018370500000000 ] - [ -0.0000282800000000, -0.0002666300000000, 0.0014844200000000 ] - [ 0.0003764600000000, 0.0000000000000000, 0.0004265900000000 ] - [ 0.0004117500000000, 0.0000000000000000, 0.0010203700000000 ] - [ 0.0004422600000000, 0.0000000000000000, -0.0001376500000000 ] - [ 0.0004765000000000, 0.0000000000000000, -0.0004338700000000 ] - [ -0.0010860000000000, 0.0000000000000000, -0.0060058300000000 ] - [ 0.0007832100000000, 0.0000000000000000, -0.0102007200000000 ] - [ 0.0006603900000000, 0.0000000000000000, -0.0016495400000000 ] - [ 0.0001250300000000, 0.0000000000000000, -0.0015025200000000 ] - [ 0.0053661200000000, 0.0000000000000000, 0.0009965700000000 ] - [ 0.0118409400000000, 0.0000000000000000, 0.0040771000000000 ] - [ 0.0057008300000000, 0.0000000000000000, 0.0013498900000000 ] - [ 0.0055909400000000, 0.0000000000000000, 0.0011079100000000 ] - [ 0.0085034300000000, 0.0000000000000000, 0.0046366600000000 ] - [ 0.0027161400000000, 0.0000000000000000, 0.0028338900000000 ] - [ 0.0064914200000000, 0.0000000000000000, 0.0010639000000000 ] - [ 0.0056855000000000, 0.0000000000000000, 0.0010346600000000 ] - [ -0.0063784000000000, 0.0011155300000000, 0.0001963200000000 ] - [ -0.0056944400000000, 0.0003047000000000, -0.0003783000000000 ] - [ -0.0063784000000000, -0.0011155300000000, 0.0001963200000000 ] - [ -0.0056944400000000, -0.0003047000000000, -0.0003783000000000 ] - [ -0.0079079000000000, -0.0038111600000000, -0.0005568200000000 ] - [ -0.0055335400000000, -0.0003224600000000, -0.0014368100000000 ] - [ -0.0079079000000000, 0.0038111600000000, -0.0005568200000000 ] - [ -0.0055335400000000, 0.0003224600000000, -0.0014368100000000 ] - [ -0.0063192700000000, 0.0021283600000000, -0.0018130700000000 ] - [ -0.0024953000000000, 0.0016383300000000, -0.0010102300000000 ] - [ -0.0063192700000000, -0.0021283600000000, -0.0018130700000000 ] - [ -0.0024953000000000, -0.0016383300000000, -0.0010102300000000 ] - [ -0.0042838500000000, -0.0010100900000000, 0.0014081000000000 ] - [ -0.0049073300000000, -0.0001897800000000, 0.0007471000000000 ] - [ -0.0042838500000000, 0.0010100900000000, 0.0014081000000000 ] - [ -0.0049073300000000, 0.0001897800000000, 0.0007471000000000 ] - [ 0.0027542200000000, 0.0000000000000000, 0.0020329400000000 ] - [ 0.0059039200000000, 0.0000000000000000, 0.0011445400000000 ] - [ 0.0046416400000000, 0.0000000000000000, 0.0005762300000000 ] - [ 0.0050305000000000, 0.0000000000000000, 0.0006673500000000 ] - [ -0.0260324300000000, 0.0000000000000000, -0.2507869200000000 ] - [ 0.0046571200000000, 0.0000000000000000, -0.0007911600000000 ] - [ 0.0036590900000000, 0.0000000000000000, -0.0013033300000000 ] - [ 0.0046081100000000, 0.0000000000000000, -0.0004793400000000 ]- atom: 81 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ 0.0012497900000000, 0.0012804100000000, 0.0003112600000000 ] - [ 0.0029239500000000, -0.0007962000000000, 0.0015199900000000 ] - [ 0.0012497900000000, -0.0012804100000000, 0.0003112600000000 ] - [ 0.0029239500000000, 0.0007962000000000, 0.0015199900000000 ] - [ 0.0020750700000000, 0.0000280900000000, 0.0011665800000000 ] - [ 0.0020655800000000, -0.0000192700000000, 0.0013262200000000 ] - [ 0.0020750700000000, -0.0000280900000000, 0.0011665800000000 ] - [ 0.0020655800000000, 0.0000192700000000, 0.0013262200000000 ] - [ -0.0022231900000000, 0.0000000000000000, -0.0023238600000000 ] - [ -0.0015010200000000, 0.0000000000000000, 0.0002978100000000 ] - [ -0.0020490100000000, 0.0000000000000000, -0.0013989200000000 ] - [ -0.0021335100000000, 0.0000000000000000, -0.0010283500000000 ] - [ -0.0019529900000000, 0.0000000000000000, 0.0042139800000000 ] - [ -0.0009690000000000, 0.0000000000000000, -0.0019103000000000 ] - [ -0.0023274700000000, 0.0000000000000000, -0.0011497400000000 ] - [ -0.0019154200000000, 0.0000000000000000, -0.0012323600000000 ] - [ 0.0005716800000000, 0.0006962000000000, 0.0001897100000000 ] - [ -0.0006624400000000, 0.0018269400000000, -0.0017297100000000 ] - [ 0.0001931300000000, 0.0011740400000000, -0.0004503300000000 ] - [ -0.0000011600000000, 0.0011113400000000, -0.0010655300000000 ] - [ 0.0070585800000000, -0.0021644200000000, -0.0000726900000000 ] - [ -0.0012795600000000, 0.0017698000000000, -0.0007291500000000 ] - [ 0.0007093300000000, 0.0012116900000000, -0.0006183700000000 ] - [ -0.0005172500000000, 0.0014289600000000, -0.0007458700000000 ] - [ -0.0004752000000000, 0.0021032900000000, 0.0022992700000000 ] - [ -0.0042586300000000, -0.0028973900000000, -0.0005376900000000 ] - [ 0.0001928600000000, 0.0002217800000000, 0.0008709300000000 ] - [ -0.0003417900000000, 0.0019406600000000, 0.0007683900000000 ] - [ 0.0001910800000000, 0.0011712100000000, 0.0010815200000000 ] - [ -0.0002128900000000, 0.0010632600000000, 0.0005233000000000 ] - [ -0.0001206000000000, 0.0011765800000000, 0.0008322200000000 ] - [ -0.0000566400000000, 0.0012240500000000, 0.0006493500000000 ] - [ -0.0004752000000000, -0.0021032900000000, 0.0022992700000000 ] - [ -0.0042586300000000, 0.0028973900000000, -0.0005376900000000 ] - [ 0.0001928600000000, -0.0002217800000000, 0.0008709300000000 ] - [ -0.0003417900000000, -0.0019406600000000, 0.0007683900000000 ] - [ 0.0001910800000000, -0.0011712100000000, 0.0010815200000000 ] - [ -0.0002128900000000, -0.0010632600000000, 0.0005233000000000 ] - [ -0.0001206000000000, -0.0011765800000000, 0.0008322200000000 ] - [ -0.0000566400000000, -0.0012240500000000, 0.0006493500000000 ] - [ 0.0001931300000000, -0.0011740400000000, -0.0004503300000000 ] - [ -0.0000011600000000, -0.0011113400000000, -0.0010655300000000 ] - [ 0.0005716800000000, -0.0006962000000000, 0.0001897100000000 ] - [ -0.0006624400000000, -0.0018269400000000, -0.0017297100000000 ] - [ 0.0007093300000000, -0.0012116900000000, -0.0006183700000000 ] - [ -0.0005172500000000, -0.0014289600000000, -0.0007458700000000 ] - [ 0.0070585800000000, 0.0021644200000000, -0.0000726900000000 ] - [ -0.0012795600000000, -0.0017698000000000, -0.0007291500000000 ] - [ -0.0063286200000000, -0.0000269700000000, -0.0025802800000000 ] - [ -0.0082115700000000, 0.0001086300000000, -0.0024309300000000 ] - [ -0.0063286200000000, 0.0000269700000000, -0.0025802800000000 ] - [ -0.0082115700000000, -0.0001086300000000, -0.0024309300000000 ] - [ -0.0058504000000000, 0.0007486300000000, -0.0027427100000000 ] - [ -0.0080231000000000, -0.0002013700000000, -0.0027756600000000 ] - [ -0.0058504000000000, -0.0007486300000000, -0.0027427100000000 ] - [ -0.0080231000000000, 0.0002013700000000, -0.0027756600000000 ] - [ 0.0018170600000000, 0.0000000000000000, 0.0059656200000000 ] - [ 0.0174770500000000, 0.0000000000000000, 0.0019059300000000 ] - [ 0.0065454600000000, 0.0000000000000000, 0.0029050500000000 ] - [ 0.0076978200000000, 0.0000000000000000, 0.0024530600000000 ] - [ 0.0076071400000000, 0.0000000000000000, 0.0017644300000000 ] - [ 0.0065481700000000, 0.0000000000000000, 0.0032292800000000 ] - [ 0.0073731100000000, 0.0000000000000000, 0.0023894800000000 ] - [ 0.0072566800000000, 0.0000000000000000, 0.0026078900000000 ] - [ 0.0017467700000000, 0.0019544500000000, 0.0036886200000000 ] - [ -0.0036532100000000, -0.0003643000000000, -0.0003929600000000 ] - [ 0.0017467700000000, -0.0019544500000000, 0.0036886200000000 ] - [ -0.0036532100000000, 0.0003643000000000, -0.0003929600000000 ] - [ -0.0023313600000000, 0.0000137100000000, 0.0005092000000000 ] - [ -0.0026699000000000, 0.0000095400000000, -0.0004114000000000 ] - [ -0.0023313600000000, -0.0000137100000000, 0.0005092000000000 ] - [ -0.0026699000000000, -0.0000095400000000, -0.0004114000000000 ] - [ 0.0022739200000000, 0.0000000000000000, -0.0001217200000000 ] - [ 0.0027854300000000, 0.0000000000000000, 0.0000146000000000 ] - [ 0.0023579800000000, 0.0000000000000000, -0.0001554000000000 ] - [ 0.0026309500000000, 0.0000000000000000, -0.0000814500000000 ] - [ -0.0027147200000000, 0.0000000000000000, -0.0003323800000000 ] - [ 0.0049609700000000, 0.0000000000000000, 0.0004884300000000 ] - [ 0.0022450500000000, 0.0000000000000000, -0.0004125800000000 ] - [ 0.0027813300000000, 0.0000000000000000, 0.0003517800000000 ] - [ -0.0779364900000000, 0.0000000000000000, -0.0066348800000000 ] - [ 0.0040619700000000, 0.0000000000000000, 0.0009666300000000 ] - [ -0.0011301600000000, 0.0000000000000000, 0.0011016200000000 ] - [ 0.0003640200000000, 0.0000000000000000, 0.0006967900000000 ] - [ -0.0005094200000000, 0.0000000000000000, 0.0002784500000000 ] - [ -0.0003686800000000, 0.0000000000000000, 0.0012100100000000 ] - [ -0.0003935700000000, 0.0000000000000000, 0.0006365600000000 ] - [ -0.0004608700000000, 0.0000000000000000, 0.0010418400000000 ] - [ 0.0007314200000000, 0.0000385300000000, -0.0010316600000000 ] - [ 0.0001174500000000, -0.0001211000000000, -0.0005489900000000 ] - [ 0.0007314200000000, -0.0000385300000000, -0.0010316600000000 ] - [ 0.0001174500000000, 0.0001211000000000, -0.0005489900000000 ] - [ 0.0031501100000000, 0.0050954600000000, 0.0012105000000000 ] - [ 0.0011125000000000, -0.0027553900000000, -0.0019808800000000 ] - [ 0.0031501100000000, -0.0050954600000000, 0.0012105000000000 ] - [ 0.0011125000000000, 0.0027553900000000, -0.0019808800000000 ] - [ 0.0072651800000000, 0.0015722400000000, 0.0001160700000000 ] - [ 0.0056098200000000, -0.0030140100000000, 0.0025093000000000 ] - [ 0.0072651800000000, -0.0015722400000000, 0.0001160700000000 ] - [ 0.0056098200000000, 0.0030140100000000, 0.0025093000000000 ] - [ 0.0058548400000000, 0.0001376000000000, 0.0015717500000000 ] - [ 0.0061109200000000, -0.0001307900000000, 0.0008212400000000 ] - [ 0.0058548400000000, -0.0001376000000000, 0.0015717500000000 ] - [ 0.0061109200000000, 0.0001307900000000, 0.0008212400000000 ] - [ -0.0103471500000000, 0.0000000000000000, -0.0045475600000000 ] - [ -0.0033966400000000, 0.0000000000000000, -0.0001476900000000 ] - [ -0.0065569800000000, 0.0000000000000000, -0.0012314200000000 ] - [ -0.0053578900000000, 0.0000000000000000, -0.0009477500000000 ] - [ -0.0063607700000000, 0.0000000000000000, -0.0094599500000000 ] - [ -0.0051395100000000, 0.0000000000000000, 0.0004193600000000 ] - [ -0.0059806000000000, 0.0000000000000000, -0.0012211100000000 ] - [ -0.0058864200000000, 0.0000000000000000, -0.0006915600000000 ] - [ 0.0202722600000000, 0.0000000000000000, -0.0108644700000000 ] - [ 0.0319915100000000, 0.0000000000000000, 0.0188056100000000 ] - [ -0.0042716800000000, 0.0000000000000000, 0.0001546600000000 ] - [ -0.0049873500000000, 0.0000000000000000, -0.0004439300000000 ] - [ -0.0050153800000000, 0.0000000000000000, 0.0001240900000000 ] - [ -0.0042963700000000, 0.0000000000000000, -0.0000393400000000 ] - [ -0.0046330500000000, 0.0000000000000000, 0.0000546500000000 ] - [ -0.0047225300000000, 0.0000000000000000, 0.0000032200000000 ] - [ 0.0042420600000000, 0.0003254400000000, -0.0003164300000000 ] - [ 0.0051306300000000, -0.0004205900000000, 0.0003428900000000 ] - [ 0.0042420600000000, -0.0003254400000000, -0.0003164300000000 ] - [ 0.0051306300000000, 0.0004205900000000, 0.0003428900000000 ] - [ -0.0008223600000000, -0.0003494500000000, -0.0053385400000000 ] - [ 0.0057588700000000, -0.0000142200000000, 0.0003394300000000 ] - [ -0.0008223600000000, 0.0003494500000000, -0.0053385400000000 ] - [ 0.0057588700000000, 0.0000142200000000, 0.0003394300000000 ]- atom: 81 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ 0.0029369300000000, -0.0012706600000000, 0.0020512800000000 ] - [ 0.0012496300000000, 0.0007810500000000, 0.0008490300000000 ] - [ 0.0029369300000000, 0.0012706600000000, 0.0020512800000000 ] - [ 0.0012496300000000, -0.0007810500000000, 0.0008490300000000 ] - [ 0.0020896800000000, -0.0000235000000000, 0.0012055300000000 ] - [ 0.0021034500000000, 0.0000142800000000, 0.0010345600000000 ] - [ 0.0020896800000000, 0.0000235000000000, 0.0012055300000000 ] - [ 0.0021034500000000, -0.0000142800000000, 0.0010345600000000 ] - [ -0.0019494500000000, 0.0000000000000000, -0.0000336500000000 ] - [ -0.0026743400000000, 0.0000000000000000, -0.0026508100000000 ] - [ -0.0021198000000000, 0.0000000000000000, -0.0009637900000000 ] - [ -0.0020455200000000, 0.0000000000000000, -0.0013415900000000 ] - [ -0.0021981600000000, 0.0000000000000000, -0.0065950300000000 ] - [ -0.0032077500000000, 0.0000000000000000, -0.0004661200000000 ] - [ -0.0018386600000000, 0.0000000000000000, -0.0012227500000000 ] - [ -0.0022599300000000, 0.0000000000000000, -0.0011356900000000 ] - [ -0.0003996100000000, 0.0016974100000000, -0.0017214600000000 ] - [ 0.0008381000000000, 0.0005687900000000, 0.0001956000000000 ] - [ -0.0000145000000000, 0.0012133200000000, -0.0010781500000000 ] - [ 0.0001772300000000, 0.0012787000000000, -0.0004636700000000 ] - [ -0.0068886300000000, 0.0044719600000000, -0.0014985000000000 ] - [ 0.0014557400000000, 0.0006215900000000, -0.0007957400000000 ] - [ -0.0005568900000000, 0.0012114200000000, -0.0009135500000000 ] - [ 0.0006984700000000, 0.0009533500000000, -0.0007803700000000 ] - [ 0.0001248700000000, 0.0003243100000000, -0.0006748100000000 ] - [ 0.0040517900000000, 0.0052652200000000, 0.0020646900000000 ] - [ -0.0003841700000000, 0.0021593900000000, 0.0006554200000000 ] - [ 0.0001724900000000, 0.0004662000000000, 0.0007624600000000 ] - [ -0.0003651900000000, 0.0012202400000000, 0.0004431200000000 ] - [ 0.0000338700000000, 0.0013241100000000, 0.0010052900000000 ] - [ -0.0000537600000000, 0.0012199100000000, 0.0006930500000000 ] - [ -0.0001191700000000, 0.0011694900000000, 0.0008804700000000 ] - [ 0.0001248700000000, -0.0003243100000000, -0.0006748100000000 ] - [ 0.0040517900000000, -0.0052652200000000, 0.0020646900000000 ] - [ -0.0003841700000000, -0.0021593900000000, 0.0006554200000000 ] - [ 0.0001724900000000, -0.0004662000000000, 0.0007624600000000 ] - [ -0.0003651900000000, -0.0012202400000000, 0.0004431200000000 ] - [ 0.0000338700000000, -0.0013241100000000, 0.0010052900000000 ] - [ -0.0000537600000000, -0.0012199100000000, 0.0006930500000000 ] - [ -0.0001191700000000, -0.0011694900000000, 0.0008804700000000 ] - [ -0.0000145000000000, -0.0012133200000000, -0.0010781500000000 ] - [ 0.0001772300000000, -0.0012787000000000, -0.0004636700000000 ] - [ -0.0003996100000000, -0.0016974100000000, -0.0017214600000000 ] - [ 0.0008381000000000, -0.0005687900000000, 0.0001956000000000 ] - [ -0.0005568900000000, -0.0012114200000000, -0.0009135500000000 ] - [ 0.0006984700000000, -0.0009533500000000, -0.0007803700000000 ] - [ -0.0068886300000000, -0.0044719600000000, -0.0014985000000000 ] - [ 0.0014557400000000, -0.0006215900000000, -0.0007957400000000 ] - [ -0.0082349800000000, 0.0000273000000000, -0.0025130200000000 ] - [ -0.0063465500000000, -0.0001048900000000, -0.0026736500000000 ] - [ -0.0082349800000000, -0.0000273000000000, -0.0025130200000000 ] - [ -0.0063465500000000, 0.0001048900000000, -0.0026736500000000 ] - [ -0.0086738200000000, -0.0007405200000000, -0.0023734200000000 ] - [ -0.0065380400000000, 0.0002025700000000, -0.0023192600000000 ] - [ -0.0086738200000000, 0.0007405200000000, -0.0023734200000000 ] - [ -0.0065380400000000, -0.0002025700000000, -0.0023192600000000 ] - [ 0.0127429300000000, 0.0000000000000000, -0.0008832700000000 ] - [ -0.0027074400000000, 0.0000000000000000, 0.0033669200000000 ] - [ 0.0080032400000000, 0.0000000000000000, 0.0021945600000000 ] - [ 0.0068675800000000, 0.0000000000000000, 0.0026453700000000 ] - [ 0.0069522300000000, 0.0000000000000000, 0.0033277000000000 ] - [ 0.0080023300000000, 0.0000000000000000, 0.0018718900000000 ] - [ 0.0071855300000000, 0.0000000000000000, 0.0027025400000000 ] - [ 0.0073075100000000, 0.0000000000000000, 0.0024845100000000 ] - [ -0.0067065300000000, -0.0019987400000000, -0.0034902300000000 ] - [ -0.0013477600000000, 0.0003676400000000, 0.0005921000000000 ] - [ -0.0067065300000000, 0.0019987400000000, -0.0034902300000000 ] - [ -0.0013477600000000, -0.0003676400000000, 0.0005921000000000 ] - [ -0.0026694300000000, -0.0000137800000000, -0.0003171100000000 ] - [ -0.0023363100000000, -0.0000087600000000, 0.0005902800000000 ] - [ -0.0026694300000000, 0.0000137800000000, -0.0003171100000000 ] - [ -0.0023363100000000, 0.0000087600000000, 0.0005902800000000 ] - [ 0.0027240700000000, 0.0000000000000000, -0.0000735600000000 ] - [ 0.0022157000000000, 0.0000000000000000, -0.0002041100000000 ] - [ 0.0026415600000000, 0.0000000000000000, -0.0000334400000000 ] - [ 0.0023693800000000, 0.0000000000000000, -0.0001072400000000 ] - [ 0.0077605700000000, 0.0000000000000000, 0.0001142400000000 ] - [ 0.0006070100000000, 0.0000000000000000, -0.0006904800000000 ] - [ 0.0027447600000000, 0.0000000000000000, 0.0002060800000000 ] - [ 0.0022290500000000, 0.0000000000000000, -0.0005267300000000 ] - [ 0.0763250700000000, 0.0000000000000000, 0.0074942100000000 ] - [ -0.0049306500000000, 0.0000000000000000, 0.0006246900000000 ] - [ 0.0002543700000000, 0.0000000000000000, 0.0005541400000000 ] - [ -0.0012322100000000, 0.0000000000000000, 0.0009248600000000 ] - [ -0.0003565800000000, 0.0000000000000000, 0.0013390800000000 ] - [ -0.0004996400000000, 0.0000000000000000, 0.0004191800000000 ] - [ -0.0004677100000000, 0.0000000000000000, 0.0009924100000000 ] - [ -0.0004045400000000, 0.0000000000000000, 0.0005835900000000 ] - [ 0.0001359200000000, -0.0000349500000000, -0.0006014000000000 ] - [ 0.0007578600000000, 0.0001286900000000, -0.0010969400000000 ] - [ 0.0001359200000000, 0.0000349500000000, -0.0006014000000000 ] - [ 0.0007578600000000, -0.0001286900000000, -0.0010969400000000 ] - [ -0.0022758800000000, -0.0051227900000000, -0.0028390800000000 ] - [ -0.0002412800000000, 0.0027238800000000, 0.0003546000000000 ] - [ -0.0022758800000000, 0.0051227900000000, -0.0028390800000000 ] - [ -0.0002412800000000, -0.0027238800000000, 0.0003546000000000 ] - [ 0.0046623700000000, -0.0015867100000000, 0.0019273900000000 ] - [ 0.0062612100000000, 0.0030070200000000, -0.0004745700000000 ] - [ 0.0046623700000000, 0.0015867100000000, 0.0019273900000000 ] - [ 0.0062612100000000, -0.0030070200000000, -0.0004745700000000 ] - [ 0.0060562700000000, -0.0001277600000000, 0.0004747300000000 ] - [ 0.0058031000000000, 0.0001182000000000, 0.0012380200000000 ] - [ 0.0060562700000000, 0.0001277600000000, 0.0004747300000000 ] - [ 0.0058031000000000, -0.0001182000000000, 0.0012380200000000 ] - [ -0.0015390200000000, 0.0000000000000000, 0.0024693500000000 ] - [ -0.0085097900000000, 0.0000000000000000, -0.0018659400000000 ] - [ -0.0053374100000000, 0.0000000000000000, -0.0008411200000000 ] - [ -0.0065552400000000, 0.0000000000000000, -0.0010541700000000 ] - [ -0.0056203000000000, 0.0000000000000000, 0.0074325200000000 ] - [ -0.0067640500000000, 0.0000000000000000, -0.0024529800000000 ] - [ -0.0058958500000000, 0.0000000000000000, -0.0007975700000000 ] - [ -0.0060183400000000, 0.0000000000000000, -0.0013657200000000 ] - [ -0.0300597600000000, 0.0000000000000000, 0.0111087700000000 ] - [ -0.0405671100000000, 0.0000000000000000, -0.0184761800000000 ] - [ -0.0051154100000000, 0.0000000000000000, -0.0001860600000000 ] - [ -0.0043684300000000, 0.0000000000000000, 0.0004316200000000 ] - [ -0.0043272200000000, 0.0000000000000000, -0.0001188900000000 ] - [ -0.0050678300000000, 0.0000000000000000, 0.0000320000000000 ] - [ -0.0047193100000000, 0.0000000000000000, -0.0000519500000000 ] - [ -0.0046283700000000, 0.0000000000000000, -0.0000075300000000 ] - [ 0.0051100900000000, -0.0003247000000000, 0.0003373500000000 ] - [ 0.0042294600000000, 0.0004150100000000, -0.0003407600000000 ] - [ 0.0051100900000000, 0.0003247000000000, 0.0003373500000000 ] - [ 0.0042294600000000, -0.0004150100000000, -0.0003407600000000 ] - [ 0.0101236700000000, 0.0004414200000000, 0.0053600400000000 ] - [ 0.0036068000000000, 0.0000131200000000, -0.0003362800000000 ] - [ 0.0101236700000000, -0.0004414200000000, 0.0053600400000000 ] - [ 0.0036068000000000, -0.0000131200000000, -0.0003362800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0037839800000000, 0.0016782100000000, -0.0006314800000000 ] - [ 0.0021402800000000, -0.0000570900000000, 0.0011476400000000 ] - [ 0.0003761500000000, 0.0016905400000000, 0.0030207600000000 ] - [ 0.0020232300000000, -0.0000581300000000, 0.0012121400000000 ] - [ 0.0022160400000000, 0.0000966600000000, 0.0020283800000000 ] - [ 0.0021537300000000, -0.0000044700000000, 0.0012761800000000 ] - [ 0.0019518600000000, 0.0000960700000000, 0.0003289800000000 ] - [ 0.0020198600000000, -0.0000000700000000, 0.0010801900000000 ] - [ -0.0020864300000000, -0.0002858700000000, -0.0011846400000000 ] - [ -0.0020856900000000, -0.0000269300000000, -0.0011929300000000 ] - [ -0.0020876900000000, 0.0001463200000000, -0.0011803500000000 ] - [ -0.0020847800000000, 0.0001259600000000, -0.0011800500000000 ] - [ -0.0020890500000000, -0.0035370000000000, -0.0011677500000000 ] - [ -0.0020913100000000, -0.0002686400000000, -0.0011841400000000 ] - [ -0.0020871100000000, 0.0016592200000000, -0.0011853200000000 ] - [ -0.0020907900000000, 0.0003059000000000, -0.0011864200000000 ] - [ 0.0000046000000000, 0.0014928300000000, -0.0006245800000000 ] - [ 0.0001904700000000, 0.0013735000000000, -0.0006741000000000 ] - [ 0.0001847100000000, 0.0008602100000000, -0.0007319300000000 ] - [ -0.0000552900000000, 0.0010243000000000, -0.0009393200000000 ] - [ -0.0014042300000000, 0.0089447100000000, 0.0015078000000000 ] - [ 0.0002747000000000, 0.0016006200000000, -0.0008750900000000 ] - [ 0.0020435200000000, -0.0038589200000000, 0.0006691400000000 ] - [ -0.0000800300000000, 0.0007561600000000, -0.0006649300000000 ] - [ 0.0042681400000000, 0.0071587800000000, 0.0012835000000000 ] - [ 0.0002008800000000, 0.0022428500000000, 0.0007107400000000 ] - [ -0.0008870900000000, -0.0003473800000000, 0.0009782400000000 ] - [ -0.0000363500000000, 0.0004256100000000, 0.0008249900000000 ] - [ 0.0002825300000000, 0.0022322000000000, 0.0016870300000000 ] - [ -0.0000571600000000, 0.0015668500000000, 0.0008858500000000 ] - [ -0.0003686000000000, 0.0003536900000000, 0.0002255200000000 ] - [ -0.0001132400000000, 0.0008269200000000, 0.0006358300000000 ] - [ -0.0045327800000000, 0.0047594200000000, 0.0002815100000000 ] - [ -0.0003532600000000, -0.0001823200000000, 0.0008202700000000 ] - [ 0.0006874800000000, -0.0026889700000000, 0.0005298100000000 ] - [ -0.0001196200000000, -0.0019863800000000, 0.0007068600000000 ] - [ -0.0004472600000000, -0.0001670900000000, -0.0001564200000000 ] - [ -0.0001265000000000, -0.0008031000000000, 0.0006356500000000 ] - [ 0.0002024700000000, -0.0020421700000000, 0.0013059200000000 ] - [ -0.0000558800000000, -0.0015600500000000, 0.0008929600000000 ] - [ -0.0000027600000000, -0.0015049000000000, -0.0007862400000000 ] - [ 0.0002303000000000, -0.0013532800000000, -0.0005866700000000 ] - [ 0.0001666000000000, -0.0008773900000000, -0.0008937600000000 ] - [ 0.0000006800000000, -0.0009800700000000, -0.0008388300000000 ] - [ -0.0018831200000000, -0.0062413600000000, -0.0021917100000000 ] - [ 0.0002787100000000, -0.0015858900000000, -0.0008486600000000 ] - [ 0.0015916700000000, 0.0067618100000000, -0.0031702200000000 ] - [ -0.0000794300000000, -0.0007448900000000, -0.0006422100000000 ] - [ -0.0077990100000000, -0.0002004900000000, -0.0016138000000000 ] - [ -0.0072150600000000, 0.0000017500000000, -0.0026530700000000 ] - [ -0.0067746900000000, -0.0001993200000000, -0.0034738600000000 ] - [ -0.0073444600000000, 0.0000045400000000, -0.0024406300000000 ] - [ -0.0032326300000000, -0.0002284200000000, -0.0054534400000000 ] - [ -0.0079107200000000, -0.0000320600000000, -0.0026543000000000 ] - [ -0.0113275500000000, -0.0002335900000000, 0.0003593700000000 ] - [ -0.0066541900000000, -0.0000303500000000, -0.0024319300000000 ] - [ 0.0072654800000000, 0.0001080700000000, 0.0025573600000000 ] - [ 0.0072967900000000, 0.0053628400000000, 0.0025590400000000 ] - [ 0.0072862800000000, -0.0001083900000000, 0.0025402300000000 ] - [ 0.0072700900000000, -0.0007802200000000, 0.0025485700000000 ] - [ 0.0072768200000000, 0.0008071000000000, 0.0025525900000000 ] - [ 0.0072750000000000, 0.0002761000000000, 0.0025485300000000 ] - [ 0.0072779100000000, -0.0006795000000000, 0.0025492600000000 ] - [ 0.0072791000000000, -0.0003154700000000, 0.0025453200000000 ] - [ 0.0005426000000000, -0.0073813500000000, -0.0032980000000000 ] - [ -0.0028394800000000, -0.0000004100000000, 0.0001609300000000 ] - [ -0.0055797600000000, -0.0072675800000000, 0.0034329700000000 ] - [ -0.0021670500000000, 0.0000029300000000, 0.0000103400000000 ] - [ -0.0024505200000000, 0.0000003400000000, 0.0000579900000000 ] - [ -0.0026363700000000, 0.0000043800000000, -0.0002512400000000 ] - [ -0.0025596700000000, 0.0000005300000000, 0.0001239200000000 ] - [ -0.0023731100000000, 0.0000042600000000, 0.0004271700000000 ] - [ 0.0025041100000000, 0.0000824900000000, -0.0000871800000000 ] - [ 0.0025045300000000, 0.0001001500000000, -0.0000834300000000 ] - [ 0.0025024800000000, -0.0000877200000000, -0.0000881300000000 ] - [ 0.0025028800000000, -0.0001114900000000, -0.0000889200000000 ] - [ 0.0025077400000000, 0.0006655100000000, -0.0000765200000000 ] - [ 0.0025105000000000, 0.0046326500000000, -0.0001025200000000 ] - [ 0.0025032600000000, -0.0006211800000000, -0.0000904700000000 ] - [ 0.0024965700000000, -0.0015920200000000, -0.0000995200000000 ] - [ -0.0004263000000000, -0.0444121400000000, 0.0012408800000000 ] - [ -0.0004530900000000, -0.0002146500000000, 0.0008236000000000 ] - [ -0.0004534900000000, 0.0043821400000000, 0.0008362000000000 ] - [ -0.0004484700000000, 0.0003800300000000, 0.0008209200000000 ] - [ -0.0004488100000000, -0.0004138100000000, 0.0008224100000000 ] - [ -0.0004501500000000, -0.0002029600000000, 0.0008231400000000 ] - [ -0.0004450900000000, 0.0003248200000000, 0.0008282400000000 ] - [ -0.0004485200000000, 0.0002152600000000, 0.0008248600000000 ] - [ 0.0004863800000000, 0.0000568500000000, -0.0007330200000000 ] - [ 0.0003233300000000, -0.0000043200000000, -0.0009741500000000 ] - [ 0.0004077200000000, 0.0000505900000000, -0.0009214500000000 ] - [ 0.0005820300000000, -0.0000153600000000, -0.0006874900000000 ] - [ 0.0055302800000000, 0.0036252300000000, -0.0004759900000000 ] - [ -0.0022728400000000, 0.0001566200000000, -0.0012803200000000 ] - [ -0.0046755200000000, 0.0036380800000000, -0.0011766300000000 ] - [ 0.0031952200000000, 0.0001467400000000, -0.0003605700000000 ] - [ 0.0061768800000000, 0.0002316100000000, 0.0008878500000000 ] - [ 0.0033790500000000, 0.0013979100000000, -0.0020749400000000 ] - [ 0.0057330400000000, 0.0002206000000000, 0.0011590000000000 ] - [ 0.0085397800000000, 0.0013909000000000, 0.0041506300000000 ] - [ 0.0068766200000000, 0.0003475000000000, 0.0029877000000000 ] - [ 0.0050907500000000, -0.0000098500000000, 0.0015558900000000 ] - [ 0.0050205100000000, 0.0003478400000000, -0.0009573400000000 ] - [ 0.0068225700000000, 0.0000004700000000, 0.0005011100000000 ] - [ -0.0059390700000000, -0.0028860300000000, -0.0010578400000000 ] - [ -0.0059568800000000, -0.0001362200000000, -0.0010248100000000 ] - [ -0.0059482600000000, 0.0004383600000000, -0.0010305800000000 ] - [ -0.0059539100000000, 0.0001769700000000, -0.0010100000000000 ] - [ -0.0059582200000000, -0.0052171100000000, -0.0009900700000000 ] - [ -0.0059541600000000, -0.0005852700000000, -0.0010174500000000 ] - [ -0.0059411400000000, 0.0026928300000000, -0.0010213700000000 ] - [ -0.0059544200000000, 0.0005158600000000, -0.0010235900000000 ] - [ -0.0046301900000000, -0.0087062500000000, -0.0000218800000000 ] - [ -0.0047446300000000, -0.0039008900000000, -0.0000243600000000 ] - [ -0.0046865500000000, 0.0010363700000000, -0.0000159100000000 ] - [ -0.0046754300000000, 0.0011256800000000, -0.0000179000000000 ] - [ -0.0046771800000000, -0.0012073700000000, -0.0000201300000000 ] - [ -0.0046805900000000, -0.0003704000000000, -0.0000147500000000 ] - [ -0.0046805100000000, 0.0008549400000000, -0.0000167200000000 ] - [ -0.0046771100000000, 0.0003437900000000, -0.0000160500000000 ] - [ 0.0051556500000000, 0.0000032800000000, -0.0000953500000000 ] - [ 0.0046594100000000, -0.0000546300000000, 0.0001442300000000 ] - [ 0.0041966400000000, 0.0000010600000000, 0.0001274400000000 ] - [ 0.0047026100000000, -0.0000623500000000, -0.0001260500000000 ] - [ 0.0023355200000000, 0.0173981800000000, 0.0184444200000000 ] - [ 0.0046929600000000, -0.0000126100000000, -0.0000680100000000 ] - [ 0.0070996800000000, 0.0177245500000000, -0.0187690700000000 ] - [ 0.0046688700000000, -0.0000139200000000, 0.0001004600000000 ]- atom: 81 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ 0.0018849500000000, -0.0024090500000000, 0.0017973200000000 ] - [ 0.0019218700000000, -0.0001159000000000, 0.0010576500000000 ] - [ 0.0018849500000000, 0.0024090500000000, 0.0017973200000000 ] - [ 0.0019218700000000, 0.0001159000000000, 0.0010576500000000 ] - [ 0.0020485100000000, 0.0001765200000000, 0.0018512700000000 ] - [ 0.0021392300000000, -0.0000173500000000, 0.0011849500000000 ] - [ 0.0020485100000000, -0.0001765200000000, 0.0018512700000000 ] - [ 0.0021392300000000, 0.0000173500000000, 0.0011849500000000 ] - [ -0.0023277800000000, 0.0000000000000000, -0.0003359700000000 ] - [ -0.0016348900000000, 0.0000000000000000, -0.0008879800000000 ] - [ -0.0022598800000000, 0.0000000000000000, -0.0011093800000000 ] - [ -0.0020603200000000, 0.0000000000000000, -0.0013085600000000 ] - [ 0.0015571400000000, 0.0000000000000000, 0.0035952700000000 ] - [ -0.0025528500000000, 0.0000000000000000, -0.0011932100000000 ] - [ -0.0015109900000000, 0.0000000000000000, -0.0009817700000000 ] - [ -0.0023172400000000, 0.0000000000000000, -0.0011729800000000 ] - [ 0.0004234400000000, 0.0022195200000000, -0.0018438000000000 ] - [ -0.0001115200000000, 0.0013784200000000, -0.0009692700000000 ] - [ 0.0003716400000000, 0.0006791000000000, -0.0009036700000000 ] - [ 0.0000562900000000, 0.0010380800000000, -0.0007275000000000 ] - [ 0.0015595900000000, 0.0023718700000000, 0.0092963200000000 ] - [ 0.0005921700000000, 0.0012835600000000, -0.0006225800000000 ] - [ -0.0011596800000000, 0.0031750300000000, -0.0015691200000000 ] - [ 0.0005278500000000, 0.0009842700000000, -0.0007246700000000 ] - [ 0.0027034000000000, 0.0005452300000000, 0.0012067900000000 ] - [ 0.0002810500000000, 0.0010396700000000, 0.0009925500000000 ] - [ -0.0004273500000000, 0.0019800400000000, 0.0012136900000000 ] - [ 0.0002080900000000, 0.0014733800000000, 0.0011056000000000 ] - [ -0.0004874700000000, 0.0011259500000000, -0.0004315600000000 ] - [ -0.0000797400000000, 0.0011548200000000, 0.0007650500000000 ] - [ -0.0001178400000000, 0.0010301700000000, 0.0002188300000000 ] - [ -0.0000777400000000, 0.0012267800000000, 0.0006885000000000 ] - [ 0.0027034000000000, -0.0005452300000000, 0.0012067900000000 ] - [ 0.0002810500000000, -0.0010396700000000, 0.0009925500000000 ] - [ -0.0004273500000000, -0.0019800400000000, 0.0012136900000000 ] - [ 0.0002080900000000, -0.0014733800000000, 0.0011056000000000 ] - [ -0.0004874700000000, -0.0011259500000000, -0.0004315600000000 ] - [ -0.0000797400000000, -0.0011548200000000, 0.0007650500000000 ] - [ -0.0001178400000000, -0.0010301700000000, 0.0002188300000000 ] - [ -0.0000777400000000, -0.0012267800000000, 0.0006885000000000 ] - [ 0.0003716400000000, -0.0006791000000000, -0.0009036700000000 ] - [ 0.0000562900000000, -0.0010380800000000, -0.0007275000000000 ] - [ 0.0004234400000000, -0.0022195200000000, -0.0018438000000000 ] - [ -0.0001115200000000, -0.0013784200000000, -0.0009692700000000 ] - [ -0.0011596800000000, -0.0031750300000000, -0.0015691200000000 ] - [ 0.0005278500000000, -0.0009842700000000, -0.0007246700000000 ] - [ 0.0015595900000000, -0.0023718700000000, 0.0092963200000000 ] - [ 0.0005921700000000, -0.0012835600000000, -0.0006225800000000 ] - [ -0.0069623200000000, 0.0008968300000000, -0.0036204500000000 ] - [ -0.0067965600000000, 0.0000811300000000, -0.0029337000000000 ] - [ -0.0069623200000000, -0.0008968300000000, -0.0036204500000000 ] - [ -0.0067965600000000, -0.0000811300000000, -0.0029337000000000 ] - [ -0.0056686700000000, -0.0008836600000000, -0.0039104200000000 ] - [ -0.0075345800000000, 0.0001245900000000, -0.0021893700000000 ] - [ -0.0056686700000000, 0.0008836600000000, -0.0039104200000000 ] - [ -0.0075345800000000, -0.0001245900000000, -0.0021893700000000 ] - [ 0.0104577800000000, 0.0000000000000000, 0.0007617100000000 ] - [ 0.0033922700000000, 0.0000000000000000, 0.0122175200000000 ] - [ 0.0073889200000000, 0.0000000000000000, 0.0026731200000000 ] - [ 0.0071901200000000, 0.0000000000000000, 0.0031927100000000 ] - [ 0.0068605500000000, 0.0000000000000000, 0.0018469300000000 ] - [ 0.0092066400000000, 0.0000000000000000, 0.0012313700000000 ] - [ 0.0071752300000000, 0.0000000000000000, 0.0020890600000000 ] - [ 0.0078523800000000, 0.0000000000000000, 0.0020191400000000 ] - [ -0.0024078600000000, -0.0019070400000000, 0.0069775600000000 ] - [ -0.0020911000000000, 0.0003624200000000, 0.0008381800000000 ] - [ -0.0024078600000000, 0.0019070400000000, 0.0069775600000000 ] - [ -0.0020911000000000, -0.0003624200000000, 0.0008381800000000 ] - [ -0.0027192100000000, -0.0000024600000000, -0.0011220600000000 ] - [ -0.0027431800000000, -0.0000303200000000, -0.0005124400000000 ] - [ -0.0027192100000000, 0.0000024600000000, -0.0011220600000000 ] - [ -0.0027431800000000, 0.0000303200000000, -0.0005124400000000 ] - [ 0.0022640000000000, 0.0000000000000000, -0.0014426000000000 ] - [ 0.0017461600000000, 0.0000000000000000, -0.0022288400000000 ] - [ 0.0023776300000000, 0.0000000000000000, -0.0008225100000000 ] - [ 0.0022962600000000, 0.0000000000000000, -0.0005447100000000 ] - [ 0.0034919200000000, 0.0000000000000000, 0.0049211500000000 ] - [ 0.0011332400000000, 0.0000000000000000, 0.0088007100000000 ] - [ 0.0024412600000000, 0.0000000000000000, 0.0007950200000000 ] - [ 0.0031248600000000, 0.0000000000000000, 0.0006981500000000 ] - [ 0.0197254600000000, 0.0000000000000000, -0.0741205800000000 ] - [ -0.0017750500000000, 0.0000000000000000, 0.0001600400000000 ] - [ 0.0000814900000000, 0.0000000000000000, -0.0003799200000000 ] - [ -0.0007987500000000, 0.0000000000000000, 0.0007677000000000 ] - [ -0.0008980200000000, 0.0000000000000000, 0.0024044600000000 ] - [ -0.0000674100000000, 0.0000000000000000, 0.0010761700000000 ] - [ -0.0005925400000000, 0.0000000000000000, 0.0014775200000000 ] - [ -0.0001914900000000, 0.0000000000000000, 0.0009982100000000 ] - [ 0.0001047400000000, 0.0000717400000000, -0.0001056100000000 ] - [ 0.0007825400000000, -0.0000890100000000, -0.0005455200000000 ] - [ 0.0001047400000000, -0.0000717400000000, -0.0001056100000000 ] - [ 0.0007825400000000, 0.0000890100000000, -0.0005455200000000 ] - [ 0.0014436100000000, -0.0013770000000000, -0.0034056500000000 ] - [ -0.0009060600000000, 0.0004870200000000, -0.0011194600000000 ] - [ 0.0014436100000000, 0.0013770000000000, -0.0034056500000000 ] - [ -0.0009060600000000, -0.0004870200000000, -0.0011194600000000 ] - [ 0.0048682100000000, -0.0014672300000000, 0.0014209100000000 ] - [ 0.0070431500000000, -0.0021251900000000, 0.0007951600000000 ] - [ 0.0048682100000000, 0.0014672300000000, 0.0014209100000000 ] - [ 0.0070431500000000, 0.0021251900000000, 0.0007951600000000 ] - [ 0.0068271400000000, 0.0002978500000000, 0.0021354200000000 ] - [ 0.0051889500000000, 0.0000456900000000, 0.0015869300000000 ] - [ 0.0068271400000000, -0.0002978500000000, 0.0021354200000000 ] - [ 0.0051889500000000, -0.0000456900000000, 0.0015869300000000 ] - [ -0.0080781600000000, 0.0000000000000000, 0.0124930700000000 ] - [ -0.0067924900000000, 0.0000000000000000, -0.0004943900000000 ] - [ -0.0054266300000000, 0.0000000000000000, -0.0012651600000000 ] - [ -0.0061302100000000, 0.0000000000000000, -0.0009852200000000 ] - [ -0.0128246700000000, 0.0000000000000000, 0.0116383100000000 ] - [ -0.0058152200000000, 0.0000000000000000, -0.0018826400000000 ] - [ -0.0066740600000000, 0.0000000000000000, -0.0002130400000000 ] - [ -0.0056621100000000, 0.0000000000000000, -0.0011797200000000 ] - [ -0.0247023100000000, 0.0000000000000000, 0.0014315100000000 ] - [ -0.0005615100000000, 0.0000000000000000, -0.0121461200000000 ] - [ -0.0048655700000000, 0.0000000000000000, -0.0006531500000000 ] - [ -0.0052551100000000, 0.0000000000000000, -0.0007643100000000 ] - [ -0.0043484400000000, 0.0000000000000000, 0.0010689100000000 ] - [ -0.0050169200000000, 0.0000000000000000, 0.0011061200000000 ] - [ -0.0046339700000000, 0.0000000000000000, 0.0006103500000000 ] - [ -0.0047158800000000, 0.0000000000000000, 0.0003796100000000 ] - [ 0.0046095300000000, -0.0006376800000000, 0.0009341500000000 ] - [ 0.0047727900000000, -0.0001696900000000, 0.0003909100000000 ] - [ 0.0046095300000000, 0.0006376800000000, 0.0009341500000000 ] - [ 0.0047727900000000, 0.0001696900000000, 0.0003909100000000 ] - [ 0.0010592400000000, 0.0153160300000000, 0.0041284000000000 ] - [ 0.0042365100000000, -0.0002052100000000, -0.0004998100000000 ] - [ 0.0010592400000000, -0.0153160300000000, 0.0041284000000000 ] - [ 0.0042365100000000, 0.0002052100000000, -0.0004998100000000 ]- atom: 81 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ 0.0022999800000000, 0.0023960400000000, 0.0005763400000000 ] - [ 0.0022270900000000, 0.0001087000000000, 0.0013158400000000 ] - [ 0.0022999800000000, -0.0023960400000000, 0.0005763400000000 ] - [ 0.0022270900000000, -0.0001087000000000, 0.0013158400000000 ] - [ 0.0020930500000000, -0.0001743400000000, 0.0005288900000000 ] - [ 0.0020351200000000, 0.0000122700000000, 0.0011823500000000 ] - [ 0.0020930500000000, 0.0001743400000000, 0.0005288900000000 ] - [ 0.0020351200000000, -0.0000122700000000, 0.0011823500000000 ] - [ -0.0018599100000000, 0.0000000000000000, -0.0020401300000000 ] - [ -0.0025497200000000, 0.0000000000000000, -0.0014888700000000 ] - [ -0.0019208400000000, 0.0000000000000000, -0.0012602600000000 ] - [ -0.0021072300000000, 0.0000000000000000, -0.0010728600000000 ] - [ -0.0057639300000000, 0.0000000000000000, -0.0060121400000000 ] - [ -0.0016096800000000, 0.0000000000000000, -0.0011887900000000 ] - [ -0.0026374000000000, 0.0000000000000000, -0.0013983700000000 ] - [ -0.0018510000000000, 0.0000000000000000, -0.0012146200000000 ] - [ -0.0002440700000000, 0.0001811200000000, 0.0003103500000000 ] - [ 0.0002884500000000, 0.0010105400000000, -0.0005570100000000 ] - [ -0.0001893200000000, 0.0016978500000000, -0.0006213500000000 ] - [ 0.0001166500000000, 0.0013556600000000, -0.0008023100000000 ] - [ -0.0015103200000000, -0.0002835500000000, -0.0112095900000000 ] - [ -0.0004084800000000, 0.0010966200000000, -0.0009082900000000 ] - [ 0.0013165300000000, -0.0007547600000000, 0.0000384800000000 ] - [ -0.0003420300000000, 0.0013936200000000, -0.0008043300000000 ] - [ -0.0029671800000000, 0.0018599600000000, 0.0003856500000000 ] - [ -0.0004552500000000, 0.0013610000000000, 0.0005408700000000 ] - [ 0.0002347300000000, 0.0004014100000000, 0.0003144700000000 ] - [ -0.0003723700000000, 0.0009366100000000, 0.0004293400000000 ] - [ 0.0003261000000000, 0.0012766000000000, 0.0019687600000000 ] - [ -0.0001016500000000, 0.0012332700000000, 0.0007619300000000 ] - [ -0.0000502600000000, 0.0013753600000000, 0.0013105100000000 ] - [ -0.0000939400000000, 0.0011774300000000, 0.0008427300000000 ] - [ -0.0029671800000000, -0.0018599600000000, 0.0003856500000000 ] - [ -0.0004552500000000, -0.0013610000000000, 0.0005408700000000 ] - [ 0.0002347300000000, -0.0004014100000000, 0.0003144700000000 ] - [ -0.0003723700000000, -0.0009366100000000, 0.0004293400000000 ] - [ 0.0003261000000000, -0.0012766000000000, 0.0019687600000000 ] - [ -0.0001016500000000, -0.0012332700000000, 0.0007619300000000 ] - [ -0.0000502600000000, -0.0013753600000000, 0.0013105100000000 ] - [ -0.0000939400000000, -0.0011774300000000, 0.0008427300000000 ] - [ -0.0001893200000000, -0.0016978500000000, -0.0006213500000000 ] - [ 0.0001166500000000, -0.0013556600000000, -0.0008023100000000 ] - [ -0.0002440700000000, -0.0001811200000000, 0.0003103500000000 ] - [ 0.0002884500000000, -0.0010105400000000, -0.0005570100000000 ] - [ 0.0013165300000000, 0.0007547600000000, 0.0000384800000000 ] - [ -0.0003420300000000, -0.0013936200000000, -0.0008043300000000 ] - [ -0.0015103200000000, 0.0002835500000000, -0.0112095900000000 ] - [ -0.0004084800000000, -0.0010966200000000, -0.0009082900000000 ] - [ -0.0076138900000000, -0.0008864800000000, -0.0014722000000000 ] - [ -0.0077618100000000, -0.0000806600000000, -0.0021661600000000 ] - [ -0.0076138900000000, 0.0008864800000000, -0.0014722000000000 ] - [ -0.0077618100000000, 0.0000806600000000, -0.0021661600000000 ] - [ -0.0088846000000000, 0.0008951800000000, -0.0011939300000000 ] - [ -0.0070328300000000, -0.0001250600000000, -0.0029059500000000 ] - [ -0.0088846000000000, -0.0008951800000000, -0.0011939300000000 ] - [ -0.0070328300000000, 0.0001250600000000, -0.0029059500000000 ] - [ 0.0040837900000000, 0.0000000000000000, 0.0043536400000000 ] - [ 0.0112907800000000, 0.0000000000000000, -0.0069398800000000 ] - [ 0.0071613500000000, 0.0000000000000000, 0.0024248000000000 ] - [ 0.0073647900000000, 0.0000000000000000, 0.0019092300000000 ] - [ 0.0077003800000000, 0.0000000000000000, 0.0032499000000000 ] - [ 0.0053213400000000, 0.0000000000000000, 0.0038755400000000 ] - [ 0.0073889500000000, 0.0000000000000000, 0.0030001000000000 ] - [ 0.0067058900000000, 0.0000000000000000, 0.0030727400000000 ] - [ -0.0025966400000000, 0.0018542200000000, -0.0068342600000000 ] - [ -0.0029115000000000, -0.0003638000000000, -0.0006459800000000 ] - [ -0.0025966400000000, -0.0018542200000000, -0.0068342600000000 ] - [ -0.0029115000000000, 0.0003638000000000, -0.0006459800000000 ] - [ -0.0022870700000000, 0.0000039200000000, 0.0013109700000000 ] - [ -0.0022622400000000, 0.0000314800000000, 0.0006976900000000 ] - [ -0.0022870700000000, -0.0000039200000000, 0.0013109700000000 ] - [ -0.0022622400000000, -0.0000314800000000, 0.0006976900000000 ] - [ 0.0027363500000000, 0.0000000000000000, 0.0012478900000000 ] - [ 0.0032456900000000, 0.0000000000000000, 0.0020257800000000 ] - [ 0.0026244400000000, 0.0000000000000000, 0.0006355900000000 ] - [ 0.0027015200000000, 0.0000000000000000, 0.0003500100000000 ] - [ 0.0014935300000000, 0.0000000000000000, -0.0050626900000000 ] - [ 0.0040855300000000, 0.0000000000000000, -0.0090376800000000 ] - [ 0.0025502700000000, 0.0000000000000000, -0.0009992100000000 ] - [ 0.0018754700000000, 0.0000000000000000, -0.0008944900000000 ] - [ -0.0202121300000000, 0.0000000000000000, 0.0764440400000000 ] - [ 0.0008971200000000, 0.0000000000000000, 0.0014571100000000 ] - [ -0.0009657400000000, 0.0000000000000000, 0.0020590300000000 ] - [ -0.0000755500000000, 0.0000000000000000, 0.0008593400000000 ] - [ 0.0000289500000000, 0.0000000000000000, -0.0007704800000000 ] - [ -0.0008019600000000, 0.0000000000000000, 0.0005650800000000 ] - [ -0.0002676900000000, 0.0000000000000000, 0.0001701400000000 ] - [ -0.0006692800000000, 0.0000000000000000, 0.0006443300000000 ] - [ 0.0007609400000000, -0.0000745500000000, -0.0015451300000000 ] - [ 0.0000981500000000, 0.0000946800000000, -0.0011181700000000 ] - [ 0.0007609400000000, 0.0000745500000000, -0.0015451300000000 ] - [ 0.0000981500000000, -0.0000946800000000, -0.0011181700000000 ] - [ -0.0005402200000000, 0.0014015300000000, 0.0017762300000000 ] - [ 0.0017831800000000, -0.0004891700000000, -0.0005146800000000 ] - [ -0.0005402200000000, -0.0014015300000000, 0.0017762300000000 ] - [ 0.0017831800000000, 0.0004891700000000, -0.0005146800000000 ] - [ 0.0070088000000000, 0.0014594800000000, 0.0006249900000000 ] - [ 0.0048039500000000, 0.0021350400000000, 0.0012351400000000 ] - [ 0.0070088000000000, -0.0014594800000000, 0.0006249900000000 ] - [ 0.0048039500000000, -0.0021350400000000, 0.0012351400000000 ] - [ 0.0050311200000000, -0.0002988300000000, -0.0000959000000000 ] - [ 0.0066876200000000, -0.0000625500000000, 0.0004835600000000 ] - [ 0.0050311200000000, 0.0002988300000000, -0.0000959000000000 ] - [ 0.0066876200000000, 0.0000625500000000, 0.0004835600000000 ] - [ -0.0038002500000000, 0.0000000000000000, -0.0143744900000000 ] - [ -0.0050788200000000, 0.0000000000000000, -0.0015421800000000 ] - [ -0.0064152400000000, 0.0000000000000000, -0.0008111300000000 ] - [ -0.0057408000000000, 0.0000000000000000, -0.0010249800000000 ] - [ 0.0010595800000000, 0.0000000000000000, -0.0137970900000000 ] - [ -0.0060440000000000, 0.0000000000000000, -0.0001397800000000 ] - [ -0.0051463900000000, 0.0000000000000000, -0.0018095700000000 ] - [ -0.0062037900000000, 0.0000000000000000, -0.0008677400000000 ] - [ 0.0150962100000000, 0.0000000000000000, -0.0015088800000000 ] - [ -0.0088787600000000, 0.0000000000000000, 0.0120848700000000 ] - [ -0.0045206800000000, 0.0000000000000000, 0.0006304200000000 ] - [ -0.0040989900000000, 0.0000000000000000, 0.0007676900000000 ] - [ -0.0050109500000000, 0.0000000000000000, -0.0010653300000000 ] - [ -0.0043471500000000, 0.0000000000000000, -0.0011114400000000 ] - [ -0.0047304900000000, 0.0000000000000000, -0.0006061200000000 ] - [ -0.0046388700000000, 0.0000000000000000, -0.0003747000000000 ] - [ 0.0047571500000000, 0.0006325600000000, -0.0009114500000000 ] - [ 0.0045989500000000, 0.0001688000000000, -0.0003874800000000 ] - [ 0.0047571500000000, -0.0006325600000000, -0.0009114500000000 ] - [ 0.0045989500000000, -0.0001688000000000, -0.0003874800000000 ] - [ 0.0082876500000000, -0.0154134500000000, -0.0041576400000000 ] - [ 0.0051381100000000, 0.0002070600000000, 0.0005100500000000 ] - [ 0.0082876500000000, 0.0154134500000000, -0.0041576400000000 ] - [ 0.0051381100000000, -0.0002070600000000, 0.0005100500000000 ]- atom: 97 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ 0.0128681400000000, 0.0000000000000000, -0.0014953200000000 ] - [ 0.0109459400000000, 0.0000000000000000, 0.0027293600000000 ] - [ 0.0023417100000000, 0.0000000000000000, 0.0013042600000000 ] - [ 0.0018856500000000, 0.0000000000000000, 0.0012673000000000 ] - [ 0.0016853400000000, 0.0000000000000000, 0.0012901200000000 ] - [ 0.0024717700000000, 0.0000000000000000, 0.0012012800000000 ] - [ 0.0019268500000000, 0.0000000000000000, 0.0011743200000000 ] - [ 0.0021869700000000, 0.0000000000000000, 0.0011165600000000 ] - [ -0.0034667400000000, 0.0009850200000000, -0.0006244100000000 ] - [ -0.0014546600000000, -0.0004949900000000, -0.0010617300000000 ] - [ -0.0034667400000000, -0.0009850200000000, -0.0006244100000000 ] - [ -0.0014546600000000, 0.0004949900000000, -0.0010617300000000 ] - [ -0.0019630700000000, -0.0000039100000000, -0.0014993300000000 ] - [ -0.0019841800000000, -0.0003260900000000, -0.0009570700000000 ] - [ -0.0019630700000000, 0.0000039100000000, -0.0014993300000000 ] - [ -0.0019841800000000, 0.0003260900000000, -0.0009570700000000 ] - [ 0.0024630800000000, 0.0010757900000000, -0.0024121100000000 ] - [ -0.0024706300000000, 0.0042357000000000, -0.0012319900000000 ] - [ 0.0001916100000000, 0.0017974400000000, -0.0010443000000000 ] - [ -0.0001143500000000, 0.0004939300000000, -0.0006088500000000 ] - [ -0.0002501600000000, 0.0012859200000000, -0.0003854200000000 ] - [ -0.0010936600000000, 0.0031711400000000, -0.0012503700000000 ] - [ -0.0001144200000000, 0.0012689800000000, -0.0005307800000000 ] - [ 0.0003696300000000, 0.0006303200000000, -0.0008027400000000 ] - [ -0.0007860200000000, -0.0002437600000000, 0.0007296700000000 ] - [ 0.0000602600000000, 0.0015704300000000, 0.0006058100000000 ] - [ 0.0062137100000000, 0.0061034800000000, 0.0021236700000000 ] - [ -0.0022849200000000, -0.0005004400000000, -0.0003231700000000 ] - [ 0.0004165000000000, 0.0015601100000000, 0.0008152800000000 ] - [ -0.0003773500000000, 0.0011314400000000, 0.0007902300000000 ] - [ 0.0006222500000000, 0.0011099300000000, 0.0009548900000000 ] - [ -0.0007929000000000, 0.0007675700000000, 0.0005743200000000 ] - [ 0.0062137100000000, -0.0061034800000000, 0.0021236700000000 ] - [ -0.0022849200000000, 0.0005004400000000, -0.0003231700000000 ] - [ -0.0007860200000000, 0.0002437600000000, 0.0007296700000000 ] - [ 0.0000602600000000, -0.0015704300000000, 0.0006058100000000 ] - [ 0.0006222500000000, -0.0011099300000000, 0.0009548900000000 ] - [ -0.0007929000000000, -0.0007675700000000, 0.0005743200000000 ] - [ 0.0004165000000000, -0.0015601100000000, 0.0008152800000000 ] - [ -0.0003773500000000, -0.0011314400000000, 0.0007902300000000 ] - [ 0.0024630800000000, -0.0010757900000000, -0.0024121100000000 ] - [ -0.0024706300000000, -0.0042357000000000, -0.0012319900000000 ] - [ 0.0001916100000000, -0.0017974400000000, -0.0010443000000000 ] - [ -0.0001143500000000, -0.0004939300000000, -0.0006088500000000 ] - [ -0.0002501600000000, -0.0012859200000000, -0.0003854200000000 ] - [ -0.0010936600000000, -0.0031711400000000, -0.0012503700000000 ] - [ -0.0001144200000000, -0.0012689800000000, -0.0005307800000000 ] - [ 0.0003696300000000, -0.0006303200000000, -0.0008027400000000 ] - [ -0.0104503600000000, 0.0000000000000000, -0.0035199700000000 ] - [ -0.0096757500000000, 0.0000000000000000, 0.0027786000000000 ] - [ -0.0076962500000000, 0.0000000000000000, -0.0026671500000000 ] - [ -0.0066398200000000, 0.0000000000000000, -0.0028362400000000 ] - [ -0.0077261700000000, 0.0000000000000000, -0.0024614000000000 ] - [ -0.0047627800000000, 0.0000000000000000, -0.0032682100000000 ] - [ -0.0075616600000000, 0.0000000000000000, -0.0024385500000000 ] - [ -0.0070615800000000, 0.0000000000000000, -0.0023272600000000 ] - [ 0.0160226700000000, 0.0000524800000000, -0.0008446200000000 ] - [ 0.0059101100000000, 0.0000884400000000, 0.0029138600000000 ] - [ 0.0160226700000000, -0.0000524800000000, -0.0008446200000000 ] - [ 0.0059101100000000, -0.0000884400000000, 0.0029138600000000 ] - [ 0.0074296500000000, 0.0001496100000000, 0.0028030100000000 ] - [ 0.0069350300000000, -0.0000226500000000, 0.0022620100000000 ] - [ 0.0074296500000000, -0.0001496100000000, 0.0028030100000000 ] - [ 0.0069350300000000, 0.0000226500000000, 0.0022620100000000 ] - [ -0.0031904100000000, 0.0000000000000000, 0.0005027900000000 ] - [ -0.0004119000000000, 0.0000000000000000, -0.0054362000000000 ] - [ -0.0028844800000000, 0.0000000000000000, 0.0002052100000000 ] - [ -0.0019751800000000, 0.0000000000000000, 0.0006285300000000 ] - [ -0.0040319100000000, 0.0000000000000000, -0.0032176300000000 ] - [ -0.0014716100000000, 0.0000000000000000, 0.0038615400000000 ] - [ -0.0027593600000000, 0.0000000000000000, -0.0005534200000000 ] - [ -0.0023893800000000, 0.0000000000000000, 0.0004084900000000 ] - [ 0.0031217000000000, 0.0004716100000000, 0.0005709200000000 ] - [ 0.0018139000000000, -0.0001669400000000, -0.0006197500000000 ] - [ 0.0031217000000000, -0.0004716100000000, 0.0005709200000000 ] - [ 0.0018139000000000, 0.0001669400000000, -0.0006197500000000 ] - [ 0.0036038800000000, 0.0000547300000000, 0.0023977700000000 ] - [ 0.0020319400000000, 0.0000398700000000, -0.0007106600000000 ] - [ 0.0036038800000000, -0.0000547300000000, 0.0023977700000000 ] - [ 0.0020319400000000, -0.0000398700000000, -0.0007106600000000 ] - [ 0.0008193500000000, 0.0002255600000000, 0.0001860600000000 ] - [ -0.0007924700000000, -0.0025889700000000, 0.0019260100000000 ] - [ 0.0008193500000000, -0.0002255600000000, 0.0001860600000000 ] - [ -0.0007924700000000, 0.0025889700000000, 0.0019260100000000 ] - [ -0.0005791300000000, 0.0009498600000000, 0.0017818300000000 ] - [ -0.0003200200000000, -0.0008546000000000, 0.0001266200000000 ] - [ -0.0005791300000000, -0.0009498600000000, 0.0017818300000000 ] - [ -0.0003200200000000, 0.0008546000000000, 0.0001266200000000 ] - [ -0.0038984500000000, 0.0000000000000000, -0.0046159700000000 ] - [ 0.0030367900000000, 0.0000000000000000, -0.0008407100000000 ] - [ -0.0001314400000000, 0.0000000000000000, -0.0005528600000000 ] - [ 0.0010860600000000, 0.0000000000000000, -0.0008485600000000 ] - [ 0.0000751200000000, 0.0000000000000000, -0.0082583800000000 ] - [ 0.0013025100000000, 0.0000000000000000, -0.0004431800000000 ] - [ 0.0004459900000000, 0.0000000000000000, -0.0016670400000000 ] - [ 0.0005458900000000, 0.0000000000000000, -0.0005437500000000 ] - [ -0.0495417200000000, 0.0000000000000000, 0.0090660900000000 ] - [ 0.0079957200000000, 0.0000000000000000, 0.0015404400000000 ] - [ 0.0052057300000000, 0.0000000000000000, 0.0015053100000000 ] - [ 0.0066686400000000, 0.0000000000000000, 0.0010799000000000 ] - [ 0.0051729500000000, 0.0000000000000000, -0.0000943500000000 ] - [ 0.0067806800000000, 0.0000000000000000, 0.0023873100000000 ] - [ 0.0059530300000000, 0.0000000000000000, 0.0006299200000000 ] - [ 0.0060427300000000, 0.0000000000000000, 0.0012651300000000 ] - [ -0.0042394300000000, 0.0013867300000000, -0.0002938300000000 ] - [ -0.0049093200000000, -0.0045204300000000, -0.0014804200000000 ] - [ -0.0042394300000000, -0.0013867300000000, -0.0002938300000000 ] - [ -0.0049093200000000, 0.0045204300000000, -0.0014804200000000 ] - [ -0.0059131000000000, 0.0000105300000000, -0.0009722500000000 ] - [ -0.0062940700000000, -0.0005188400000000, -0.0014287100000000 ] - [ -0.0059131000000000, -0.0000105300000000, -0.0009722500000000 ] - [ -0.0062940700000000, 0.0005188400000000, -0.0014287100000000 ] - [ -0.0104315700000000, 0.0125915300000000, -0.0031655400000000 ] - [ -0.0038132800000000, -0.0011742400000000, 0.0003694400000000 ] - [ -0.0104315700000000, -0.0125915300000000, -0.0031655400000000 ] - [ -0.0038132800000000, 0.0011742400000000, 0.0003694400000000 ] - [ -0.0052096400000000, -0.0002332200000000, -0.0003368200000000 ] - [ -0.0040639000000000, -0.0001103400000000, 0.0002972600000000 ] - [ -0.0052096400000000, 0.0002332200000000, -0.0003368200000000 ] - [ -0.0040639000000000, 0.0001103400000000, 0.0002972600000000 ] - [ 0.0159691000000000, 0.0000000000000000, 0.0144564000000000 ] - [ 0.0139344500000000, 0.0000000000000000, -0.0060492000000000 ] - [ 0.0049308100000000, 0.0000000000000000, 0.0004280700000000 ] - [ 0.0042150000000000, 0.0000000000000000, -0.0001190900000000 ] - [ 0.0049428300000000, 0.0000000000000000, -0.0004278100000000 ] - [ 0.0060301400000000, 0.0000000000000000, 0.0052856900000000 ] - [ 0.0049599000000000, 0.0000000000000000, -0.0001665900000000 ] - [ 0.0040411800000000, 0.0000000000000000, -0.0005514000000000 ]- atom: 97 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ -0.0085088900000000, 0.0000000000000000, 0.0038215700000000 ] - [ -0.0069041900000000, 0.0000000000000000, -0.0003939800000000 ] - [ 0.0018331300000000, 0.0000000000000000, 0.0010642400000000 ] - [ 0.0022932900000000, 0.0000000000000000, 0.0010955900000000 ] - [ 0.0024849600000000, 0.0000000000000000, 0.0010687000000000 ] - [ 0.0017142000000000, 0.0000000000000000, 0.0011602600000000 ] - [ 0.0022408700000000, 0.0000000000000000, 0.0011935700000000 ] - [ 0.0019786200000000, 0.0000000000000000, 0.0012493500000000 ] - [ -0.0007146700000000, -0.0010069500000000, -0.0017581200000000 ] - [ -0.0027327700000000, 0.0004936900000000, -0.0013044600000000 ] - [ -0.0007146700000000, 0.0010069500000000, -0.0017581200000000 ] - [ -0.0027327700000000, -0.0004936900000000, -0.0013044600000000 ] - [ -0.0022165000000000, -0.0000071100000000, -0.0008600100000000 ] - [ -0.0021969700000000, 0.0003238600000000, -0.0014116100000000 ] - [ -0.0022165000000000, 0.0000071100000000, -0.0008600100000000 ] - [ -0.0021969700000000, -0.0003238600000000, -0.0014116100000000 ] - [ -0.0022029000000000, 0.0013201600000000, 0.0010030100000000 ] - [ 0.0026496700000000, -0.0018578400000000, -0.0002999100000000 ] - [ -0.0000216600000000, 0.0005790100000000, -0.0004734900000000 ] - [ 0.0003197900000000, 0.0018504200000000, -0.0009053400000000 ] - [ 0.0003893700000000, 0.0011385500000000, -0.0011568800000000 ] - [ 0.0012722200000000, -0.0008078400000000, -0.0002678500000000 ] - [ 0.0003129800000000, 0.0010792700000000, -0.0009874400000000 ] - [ -0.0001612200000000, 0.0016940300000000, -0.0007054200000000 ] - [ 0.0005805500000000, 0.0025844100000000, 0.0007835500000000 ] - [ -0.0002085600000000, 0.0008445400000000, 0.0009268400000000 ] - [ -0.0061434500000000, -0.0039660600000000, -0.0007402400000000 ] - [ 0.0021751500000000, 0.0029548000000000, 0.0018738400000000 ] - [ -0.0005763400000000, 0.0008424800000000, 0.0007146900000000 ] - [ 0.0002173800000000, 0.0012651700000000, 0.0007362300000000 ] - [ -0.0007682900000000, 0.0013084400000000, 0.0005787700000000 ] - [ 0.0006269500000000, 0.0016186800000000, 0.0009455000000000 ] - [ -0.0061434500000000, 0.0039660600000000, -0.0007402400000000 ] - [ 0.0021751500000000, -0.0029548000000000, 0.0018738400000000 ] - [ 0.0005805500000000, -0.0025844100000000, 0.0007835500000000 ] - [ -0.0002085600000000, -0.0008445400000000, 0.0009268400000000 ] - [ -0.0007682900000000, -0.0013084400000000, 0.0005787700000000 ] - [ 0.0006269500000000, -0.0016186800000000, 0.0009455000000000 ] - [ -0.0005763400000000, -0.0008424800000000, 0.0007146900000000 ] - [ 0.0002173800000000, -0.0012651700000000, 0.0007362300000000 ] - [ -0.0022029000000000, -0.0013201600000000, 0.0010030100000000 ] - [ 0.0026496700000000, 0.0018578400000000, -0.0002999100000000 ] - [ -0.0000216600000000, -0.0005790100000000, -0.0004734900000000 ] - [ 0.0003197900000000, -0.0018504200000000, -0.0009053400000000 ] - [ 0.0003893700000000, -0.0011385500000000, -0.0011568800000000 ] - [ 0.0012722200000000, 0.0008078400000000, -0.0002678500000000 ] - [ 0.0003129800000000, -0.0010792700000000, -0.0009874400000000 ] - [ -0.0001612200000000, -0.0016940300000000, -0.0007054200000000 ] - [ -0.0041740100000000, 0.0000000000000000, -0.0015756400000000 ] - [ -0.0051422100000000, 0.0000000000000000, -0.0077675600000000 ] - [ -0.0068783600000000, 0.0000000000000000, -0.0024111700000000 ] - [ -0.0079857400000000, 0.0000000000000000, -0.0022231300000000 ] - [ -0.0067933700000000, 0.0000000000000000, -0.0026681700000000 ] - [ -0.0098094500000000, 0.0000000000000000, -0.0018209800000000 ] - [ -0.0070363400000000, 0.0000000000000000, -0.0026392500000000 ] - [ -0.0075420300000000, 0.0000000000000000, -0.0027469800000000 ] - [ -0.0014250100000000, -0.0000163100000000, 0.0059078600000000 ] - [ 0.0086552700000000, -0.0000929800000000, 0.0021821400000000 ] - [ -0.0014250100000000, 0.0000163100000000, 0.0059078600000000 ] - [ 0.0086552700000000, 0.0000929800000000, 0.0021821400000000 ] - [ 0.0071356100000000, -0.0001516800000000, 0.0022888200000000 ] - [ 0.0076364600000000, 0.0000220500000000, 0.0028221700000000 ] - [ 0.0071356100000000, 0.0001516800000000, 0.0022888200000000 ] - [ 0.0076364600000000, -0.0000220500000000, 0.0028221700000000 ] - [ -0.0018191000000000, 0.0000000000000000, -0.0003055700000000 ] - [ -0.0046512700000000, 0.0000000000000000, 0.0055575100000000 ] - [ -0.0021333500000000, 0.0000000000000000, -0.0000658100000000 ] - [ -0.0030595400000000, 0.0000000000000000, -0.0005151900000000 ] - [ -0.0009834700000000, 0.0000000000000000, 0.0033733700000000 ] - [ -0.0035512000000000, 0.0000000000000000, -0.0037272200000000 ] - [ -0.0022522800000000, 0.0000000000000000, 0.0007396700000000 ] - [ -0.0026329700000000, 0.0000000000000000, -0.0002619600000000 ] - [ 0.0018824200000000, -0.0004693900000000, -0.0007590900000000 ] - [ 0.0032003400000000, 0.0001645500000000, 0.0004427400000000 ] - [ 0.0018824200000000, 0.0004693900000000, -0.0007590900000000 ] - [ 0.0032003400000000, -0.0001645500000000, 0.0004427400000000 ] - [ 0.0014141000000000, -0.0000578600000000, -0.0025409900000000 ] - [ 0.0029771500000000, -0.0000386400000000, 0.0005205900000000 ] - [ 0.0014141000000000, 0.0000578600000000, -0.0025409900000000 ] - [ 0.0029771500000000, 0.0000386400000000, 0.0005205900000000 ] - [ -0.0017550100000000, -0.0002160000000000, 0.0014660100000000 ] - [ -0.0001150900000000, 0.0026111000000000, -0.0002916100000000 ] - [ -0.0017550100000000, 0.0002160000000000, 0.0014660100000000 ] - [ -0.0001150900000000, -0.0026111000000000, -0.0002916100000000 ] - [ -0.0003431900000000, -0.0009550200000000, -0.0001375600000000 ] - [ -0.0006034500000000, 0.0008585800000000, 0.0015237500000000 ] - [ -0.0003431900000000, 0.0009550200000000, -0.0001375600000000 ] - [ -0.0006034500000000, -0.0008585800000000, 0.0015237500000000 ] - [ 0.0048674400000000, 0.0000000000000000, 0.0029220700000000 ] - [ -0.0021209500000000, 0.0000000000000000, -0.0008105600000000 ] - [ 0.0010525300000000, 0.0000000000000000, -0.0011033300000000 ] - [ -0.0001469600000000, 0.0000000000000000, -0.0008024100000000 ] - [ 0.0007926900000000, 0.0000000000000000, 0.0066151500000000 ] - [ -0.0003661200000000, 0.0000000000000000, -0.0011974900000000 ] - [ 0.0004868500000000, 0.0000000000000000, 0.0000372700000000 ] - [ 0.0003813800000000, 0.0000000000000000, -0.0011059600000000 ] - [ 0.0610606400000000, 0.0000000000000000, -0.0070642500000000 ] - [ 0.0038738400000000, 0.0000000000000000, 0.0004999300000000 ] - [ 0.0067039400000000, 0.0000000000000000, 0.0005416700000000 ] - [ 0.0052170100000000, 0.0000000000000000, 0.0009831500000000 ] - [ 0.0067059200000000, 0.0000000000000000, 0.0021409200000000 ] - [ 0.0051097300000000, 0.0000000000000000, -0.0003253800000000 ] - [ 0.0059512900000000, 0.0000000000000000, 0.0014284100000000 ] - [ 0.0058590700000000, 0.0000000000000000, 0.0008014900000000 ] - [ -0.0076500800000000, -0.0013731600000000, -0.0017703800000000 ] - [ -0.0069890300000000, 0.0045728800000000, -0.0005547400000000 ] - [ -0.0076500800000000, 0.0013731600000000, -0.0017703800000000 ] - [ -0.0069890300000000, -0.0045728800000000, -0.0005547400000000 ] - [ -0.0059740800000000, 0.0000106700000000, -0.0010755600000000 ] - [ -0.0055967500000000, 0.0005149500000000, -0.0006171100000000 ] - [ -0.0059740800000000, -0.0000106700000000, -0.0010755600000000 ] - [ -0.0055967500000000, -0.0005149500000000, -0.0006171100000000 ] - [ 0.0010262300000000, -0.0125906900000000, 0.0031561200000000 ] - [ -0.0055671800000000, 0.0011895500000000, -0.0003917300000000 ] - [ 0.0010262300000000, 0.0125906900000000, 0.0031561200000000 ] - [ -0.0055671800000000, -0.0011895500000000, -0.0003917300000000 ] - [ -0.0041616100000000, 0.0002401700000000, 0.0003206600000000 ] - [ -0.0052923200000000, 0.0001110200000000, -0.0003000500000000 ] - [ -0.0041616100000000, -0.0002401700000000, 0.0003206600000000 ] - [ -0.0052923200000000, -0.0001110200000000, -0.0003000500000000 ] - [ -0.0065787100000000, 0.0000000000000000, -0.0142509300000000 ] - [ -0.0046827900000000, 0.0000000000000000, 0.0061511900000000 ] - [ 0.0044079200000000, 0.0000000000000000, -0.0004244900000000 ] - [ 0.0051639100000000, 0.0000000000000000, 0.0001273700000000 ] - [ 0.0044003700000000, 0.0000000000000000, 0.0004067000000000 ] - [ 0.0033359300000000, 0.0000000000000000, -0.0052583900000000 ] - [ 0.0044001400000000, 0.0000000000000000, 0.0001555400000000 ] - [ 0.0053266200000000, 0.0000000000000000, 0.0005636700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020765800000000, -0.0036678700000000, 0.0011887500000000 ] - [ 0.0021046000000000, -0.0019581200000000, 0.0011844500000000 ] - [ 0.0020988400000000, 0.0016171300000000, 0.0011807400000000 ] - [ 0.0020892600000000, 0.0004995700000000, 0.0011794200000000 ] - [ 0.0020870700000000, -0.0001711000000000, 0.0011784800000000 ] - [ 0.0020891200000000, -0.0001368500000000, 0.0011782500000000 ] - [ 0.0020918200000000, 0.0001323300000000, 0.0011766200000000 ] - [ 0.0020840800000000, 0.0001196100000000, 0.0011804600000000 ] - [ -0.0002222500000000, 0.0057786200000000, 0.0032936800000000 ] - [ -0.0020883800000000, 0.0000226500000000, -0.0010634300000000 ] - [ -0.0039271000000000, 0.0056903800000000, -0.0055837400000000 ] - [ -0.0020813300000000, 0.0000331600000000, -0.0012984000000000 ] - [ -0.0017065800000000, 0.0000086700000000, -0.0015092000000000 ] - [ -0.0021029700000000, 0.0000242700000000, -0.0012622700000000 ] - [ -0.0024685200000000, 0.0000187200000000, -0.0008514900000000 ] - [ -0.0020841300000000, 0.0000291800000000, -0.0010988000000000 ] - [ -0.0038742900000000, 0.0087695200000000, -0.0034042700000000 ] - [ 0.0002173700000000, 0.0016571700000000, -0.0008528800000000 ] - [ 0.0009420400000000, -0.0004196700000000, 0.0001474400000000 ] - [ 0.0000602500000000, 0.0003137200000000, -0.0004271600000000 ] - [ -0.0003103600000000, 0.0019333700000000, -0.0005712700000000 ] - [ 0.0001687600000000, 0.0019256800000000, -0.0005333200000000 ] - [ 0.0004763000000000, 0.0004380000000000, -0.0009427200000000 ] - [ 0.0001827900000000, 0.0002538200000000, -0.0009966900000000 ] - [ -0.0024066700000000, -0.0035355000000000, 0.0003384300000000 ] - [ 0.0002388400000000, 0.0006838100000000, 0.0007976200000000 ] - [ 0.0021532100000000, 0.0061052600000000, 0.0009060000000000 ] - [ -0.0011280000000000, 0.0013552400000000, 0.0005758100000000 ] - [ -0.0001750200000000, 0.0008724300000000, 0.0007231300000000 ] - [ -0.0000334400000000, 0.0010269800000000, 0.0008438800000000 ] - [ 0.0000197800000000, 0.0016935500000000, 0.0007819400000000 ] - [ -0.0001436900000000, 0.0013323200000000, 0.0006788200000000 ] - [ -0.0022974000000000, 0.0038988500000000, 0.0005776300000000 ] - [ 0.0009809100000000, -0.0010538900000000, 0.0009546300000000 ] - [ 0.0022048800000000, -0.0058665200000000, 0.0011743100000000 ] - [ -0.0003920200000000, -0.0017195800000000, 0.0007317700000000 ] - [ -0.0001796900000000, -0.0006961800000000, 0.0007490300000000 ] - [ -0.0000300600000000, -0.0010413900000000, 0.0008438800000000 ] - [ 0.0000085700000000, -0.0015191400000000, 0.0008047500000000 ] - [ -0.0001277400000000, -0.0013717200000000, 0.0006855500000000 ] - [ 0.0041252600000000, 0.0063304200000000, 0.0019693800000000 ] - [ -0.0000650200000000, -0.0007626900000000, -0.0006841200000000 ] - [ -0.0007829400000000, -0.0028091000000000, -0.0016803000000000 ] - [ 0.0001374400000000, -0.0020362600000000, -0.0010909900000000 ] - [ 0.0004601300000000, -0.0004788900000000, -0.0009601900000000 ] - [ 0.0000027700000000, -0.0004627700000000, -0.0009800500000000 ] - [ -0.0002859000000000, -0.0019145900000000, -0.0005710400000000 ] - [ 0.0000174100000000, -0.0020850200000000, -0.0005119000000000 ] - [ -0.0073133600000000, 0.0006121700000000, -0.0025286600000000 ] - [ -0.0073134000000000, 0.0045797700000000, -0.0025292800000000 ] - [ -0.0072892900000000, -0.0005757200000000, -0.0025450100000000 ] - [ -0.0072993300000000, -0.0007198900000000, -0.0025383600000000 ] - [ -0.0072664400000000, 0.0000903600000000, -0.0025606000000000 ] - [ -0.0072756600000000, 0.0004104500000000, -0.0025486200000000 ] - [ -0.0072927600000000, -0.0000985300000000, -0.0025450700000000 ] - [ -0.0072930800000000, -0.0004418900000000, -0.0025422200000000 ] - [ 0.0059889500000000, -0.0053894900000000, 0.0060304500000000 ] - [ 0.0070406400000000, -0.0000297600000000, 0.0024108600000000 ] - [ 0.0086269600000000, -0.0056427800000000, -0.0009608100000000 ] - [ 0.0075171900000000, -0.0000294200000000, 0.0026863400000000 ] - [ 0.0073139800000000, 0.0000017200000000, 0.0026046900000000 ] - [ 0.0073292300000000, -0.0000106600000000, 0.0024923400000000 ] - [ 0.0072553200000000, 0.0000010900000000, 0.0024918100000000 ] - [ 0.0072334000000000, -0.0000126500000000, 0.0026053100000000 ] - [ -0.0025103100000000, 0.0005500400000000, 0.0000822300000000 ] - [ -0.0025117100000000, 0.0045882500000000, 0.0000576000000000 ] - [ -0.0025116900000000, -0.0004828600000000, 0.0000739400000000 ] - [ -0.0025154400000000, -0.0012999600000000, 0.0000590800000000 ] - [ -0.0025106300000000, 0.0001238300000000, 0.0000799900000000 ] - [ -0.0025054300000000, 0.0001770500000000, 0.0000886500000000 ] - [ -0.0025085800000000, -0.0000917200000000, 0.0000817200000000 ] - [ -0.0025092600000000, -0.0001019100000000, 0.0000752400000000 ] - [ 0.0026180100000000, -0.0001504900000000, -0.0012344500000000 ] - [ 0.0023673300000000, 0.0000099000000000, -0.0004358000000000 ] - [ 0.0023983500000000, -0.0001570900000000, 0.0010623200000000 ] - [ 0.0026465400000000, 0.0000084700000000, 0.0002705800000000 ] - [ 0.0036821600000000, -0.0004109100000000, 0.0044248000000000 ] - [ 0.0024288900000000, 0.0000109000000000, 0.0002309900000000 ] - [ 0.0013408300000000, -0.0004045700000000, -0.0045491700000000 ] - [ 0.0025801300000000, 0.0000087900000000, -0.0004019500000000 ] - [ 0.0011384200000000, 0.0002348600000000, -0.0001710400000000 ] - [ -0.0034566500000000, 0.0014122500000000, -0.0025371200000000 ] - [ -0.0020452700000000, 0.0002273100000000, 0.0018085900000000 ] - [ 0.0025215800000000, 0.0013873900000000, 0.0041339300000000 ] - [ -0.0003262800000000, 0.0003354400000000, 0.0011815400000000 ] - [ -0.0005815700000000, -0.0000130600000000, 0.0008246400000000 ] - [ -0.0005832900000000, 0.0003502300000000, 0.0004560300000000 ] - [ -0.0003344200000000, -0.0000014800000000, 0.0008050300000000 ] - [ 0.0004597200000000, -0.0028783900000000, -0.0008442600000000 ] - [ 0.0004568900000000, -0.0001386600000000, -0.0008248600000000 ] - [ 0.0004511300000000, 0.0004365800000000, -0.0008217600000000 ] - [ 0.0004634300000000, 0.0001828700000000, -0.0008207600000000 ] - [ 0.0004351900000000, -0.0052224500000000, -0.0008001600000000 ] - [ 0.0004633800000000, -0.0005865800000000, -0.0008134400000000 ] - [ 0.0004601700000000, 0.0027063200000000, -0.0008114700000000 ] - [ 0.0004575500000000, 0.0005129200000000, -0.0008170300000000 ] - [ 0.0056893500000000, -0.0558673000000000, 0.0012022200000000 ] - [ 0.0059224800000000, -0.0007000000000000, 0.0010228200000000 ] - [ 0.0059365100000000, 0.0046877900000000, 0.0010230700000000 ] - [ 0.0059305900000000, 0.0005857100000000, 0.0010293900000000 ] - [ 0.0059225800000000, -0.0003154600000000, 0.0010129300000000 ] - [ 0.0059336900000000, -0.0002591300000000, 0.0010286000000000 ] - [ 0.0059418400000000, 0.0003154000000000, 0.0010261200000000 ] - [ 0.0059399800000000, 0.0002002400000000, 0.0010303400000000 ] - [ -0.0045637000000000, 0.0008356000000000, 0.0006572900000000 ] - [ -0.0105222100000000, 0.0026633700000000, 0.0009603300000000 ] - [ -0.0072918200000000, 0.0008365900000000, -0.0027098100000000 ] - [ -0.0013968800000000, 0.0026441200000000, -0.0029769300000000 ] - [ -0.0059314000000000, 0.0000183900000000, -0.0011276000000000 ] - [ -0.0064470200000000, 0.0000207100000000, -0.0020141200000000 ] - [ -0.0059281600000000, 0.0000007100000000, -0.0009157600000000 ] - [ -0.0054259500000000, 0.0000291800000000, -0.0000379200000000 ] - [ 0.0077682300000000, 0.0192654100000000, -0.0137664800000000 ] - [ -0.0048825500000000, 0.0003489000000000, -0.0001438600000000 ] - [ -0.0169556500000000, 0.0189229600000000, 0.0134826400000000 ] - [ -0.0044781500000000, 0.0003549900000000, 0.0001116300000000 ] - [ -0.0043344500000000, -0.0001035900000000, 0.0005526700000000 ] - [ -0.0046810000000000, 0.0000035500000000, 0.0000445000000000 ] - [ -0.0050282100000000, -0.0001037400000000, -0.0005826300000000 ] - [ -0.0046819500000000, 0.0000062900000000, -0.0000829200000000 ] - [ 0.0046560300000000, -0.0099953500000000, -0.0000154800000000 ] - [ 0.0046969400000000, -0.0001121900000000, -0.0000008700000000 ] - [ 0.0046752100000000, 0.0013397200000000, 0.0000194700000000 ] - [ 0.0046880400000000, 0.0006964200000000, 0.0000197500000000 ] - [ 0.0046754100000000, -0.0005902800000000, 0.0000056600000000 ] - [ 0.0046868300000000, -0.0002610400000000, 0.0000379600000000 ] - [ 0.0046791700000000, 0.0006236200000000, 0.0000069700000000 ] - [ 0.0046800700000000, 0.0009828300000000, 0.0000126200000000 ]- atom: 97 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ -0.0032084700000000, 0.0000000000000000, -0.0004057200000000 ] - [ 0.0010494900000000, 0.0000000000000000, -0.0013743500000000 ] - [ 0.0015362100000000, 0.0000000000000000, 0.0005258100000000 ] - [ 0.0023120000000000, 0.0000000000000000, 0.0008491200000000 ] - [ 0.0020763000000000, 0.0000000000000000, 0.0019373700000000 ] - [ 0.0019523800000000, 0.0000000000000000, 0.0023743500000000 ] - [ 0.0022234500000000, 0.0000000000000000, 0.0014973900000000 ] - [ 0.0021012200000000, 0.0000000000000000, 0.0015888200000000 ] - [ -0.0013318300000000, 0.0038515600000000, -0.0017972600000000 ] - [ -0.0024541900000000, 0.0005070600000000, -0.0015214100000000 ] - [ -0.0013318300000000, -0.0038515600000000, -0.0017972600000000 ] - [ -0.0024541900000000, -0.0005070600000000, -0.0015214100000000 ] - [ -0.0023790600000000, -0.0001114600000000, -0.0005518400000000 ] - [ -0.0016510900000000, -0.0004197800000000, -0.0006545100000000 ] - [ -0.0023790600000000, 0.0001114600000000, -0.0005518400000000 ] - [ -0.0016510900000000, 0.0004197800000000, -0.0006545100000000 ] - [ -0.0036867300000000, -0.0005428300000000, -0.0012593200000000 ] - [ 0.0019472200000000, -0.0014662800000000, -0.0001078000000000 ] - [ 0.0001519600000000, 0.0019137900000000, -0.0000477400000000 ] - [ 0.0002088700000000, 0.0017009500000000, -0.0006393900000000 ] - [ 0.0009979200000000, 0.0012852500000000, -0.0014823100000000 ] - [ -0.0020959700000000, 0.0038821000000000, -0.0021216000000000 ] - [ 0.0003921000000000, 0.0010891100000000, -0.0012352000000000 ] - [ -0.0002556800000000, 0.0008945000000000, -0.0011719800000000 ] - [ 0.0012107000000000, 0.0031321000000000, 0.0013136800000000 ] - [ -0.0003594600000000, 0.0011265100000000, 0.0012451200000000 ] - [ -0.0024824600000000, -0.0020496800000000, 0.0036121200000000 ] - [ -0.0002371800000000, 0.0015484800000000, 0.0019473500000000 ] - [ -0.0003168500000000, 0.0006016800000000, 0.0003787500000000 ] - [ -0.0002353400000000, 0.0009099200000000, 0.0002156100000000 ] - [ -0.0000688700000000, 0.0022264900000000, -0.0005471900000000 ] - [ -0.0002215400000000, 0.0011041800000000, -0.0003135800000000 ] - [ -0.0024824600000000, 0.0020496800000000, 0.0036121200000000 ] - [ -0.0002371800000000, -0.0015484800000000, 0.0019473500000000 ] - [ 0.0012107000000000, -0.0031321000000000, 0.0013136800000000 ] - [ -0.0003594600000000, -0.0011265100000000, 0.0012451200000000 ] - [ -0.0000688700000000, -0.0022264900000000, -0.0005471900000000 ] - [ -0.0002215400000000, -0.0011041800000000, -0.0003135800000000 ] - [ -0.0003168500000000, -0.0006016800000000, 0.0003787500000000 ] - [ -0.0002353400000000, -0.0009099200000000, 0.0002156100000000 ] - [ -0.0036867300000000, 0.0005428300000000, -0.0012593200000000 ] - [ 0.0019472200000000, 0.0014662800000000, -0.0001078000000000 ] - [ 0.0001519600000000, -0.0019137900000000, -0.0000477400000000 ] - [ 0.0002088700000000, -0.0017009500000000, -0.0006393900000000 ] - [ 0.0009979200000000, -0.0012852500000000, -0.0014823100000000 ] - [ -0.0020959700000000, -0.0038821000000000, -0.0021216000000000 ] - [ 0.0003921000000000, -0.0010891100000000, -0.0012352000000000 ] - [ -0.0002556800000000, -0.0008945000000000, -0.0011719800000000 ] - [ -0.0102398800000000, 0.0000000000000000, 0.0007812200000000 ] - [ -0.0053906600000000, 0.0000000000000000, -0.0031016200000000 ] - [ -0.0076704600000000, 0.0000000000000000, -0.0016816200000000 ] - [ -0.0080594700000000, 0.0000000000000000, -0.0017795400000000 ] - [ -0.0067270000000000, 0.0000000000000000, -0.0034659300000000 ] - [ -0.0047414200000000, 0.0000000000000000, -0.0055101100000000 ] - [ -0.0069174200000000, 0.0000000000000000, -0.0030710500000000 ] - [ -0.0069926800000000, 0.0000000000000000, -0.0032766300000000 ] - [ 0.0026293400000000, 0.0009378600000000, 0.0089101600000000 ] - [ 0.0070963600000000, -0.0001634000000000, 0.0033246000000000 ] - [ 0.0026293400000000, -0.0009378600000000, 0.0089101600000000 ] - [ 0.0070963600000000, 0.0001634000000000, 0.0033246000000000 ] - [ 0.0084131300000000, 0.0000027700000000, 0.0012853400000000 ] - [ 0.0071816100000000, -0.0000189700000000, 0.0017267800000000 ] - [ 0.0084131300000000, -0.0000027700000000, 0.0012853400000000 ] - [ 0.0071816100000000, 0.0000189700000000, 0.0017267800000000 ] - [ -0.0021163800000000, 0.0000000000000000, 0.0000399800000000 ] - [ -0.0038940600000000, 0.0000000000000000, -0.0013464100000000 ] - [ -0.0022598700000000, 0.0000000000000000, -0.0002480300000000 ] - [ -0.0029293300000000, 0.0000000000000000, -0.0002895900000000 ] - [ -0.0038364800000000, 0.0000000000000000, -0.0030856200000000 ] - [ -0.0025065500000000, 0.0000000000000000, -0.0028766200000000 ] - [ -0.0025551500000000, 0.0000000000000000, 0.0002384400000000 ] - [ -0.0023808500000000, 0.0000000000000000, 0.0000286400000000 ] - [ 0.0025267600000000, -0.0009347100000000, -0.0014713900000000 ] - [ 0.0021347000000000, -0.0004201300000000, -0.0007618800000000 ] - [ 0.0025267600000000, 0.0009347100000000, -0.0014713900000000 ] - [ 0.0021347000000000, 0.0004201300000000, -0.0007618800000000 ] - [ 0.0027005000000000, 0.0012549100000000, -0.0011919800000000 ] - [ 0.0026374100000000, 0.0000882800000000, 0.0005088600000000 ] - [ 0.0027005000000000, -0.0012549100000000, -0.0011919800000000 ] - [ 0.0026374100000000, -0.0000882800000000, 0.0005088600000000 ] - [ -0.0017421400000000, -0.0001986100000000, 0.0011329700000000 ] - [ 0.0010798900000000, -0.0020429800000000, 0.0007329300000000 ] - [ -0.0017421400000000, 0.0001986100000000, 0.0011329700000000 ] - [ 0.0010798900000000, 0.0020429800000000, 0.0007329300000000 ] - [ 0.0001063700000000, 0.0015395100000000, 0.0017939600000000 ] - [ -0.0006968900000000, 0.0007880800000000, 0.0015312800000000 ] - [ 0.0001063700000000, -0.0015395100000000, 0.0017939600000000 ] - [ -0.0006968900000000, -0.0007880800000000, 0.0015312800000000 ] - [ -0.0015010400000000, 0.0000000000000000, 0.0127866800000000 ] - [ 0.0003795300000000, 0.0000000000000000, -0.0000072000000000 ] - [ 0.0004582400000000, 0.0000000000000000, -0.0012089800000000 ] - [ 0.0002975400000000, 0.0000000000000000, -0.0007744500000000 ] - [ -0.0074369500000000, 0.0000000000000000, 0.0114929700000000 ] - [ 0.0015232100000000, 0.0000000000000000, -0.0013253100000000 ] - [ 0.0002518100000000, 0.0000000000000000, 0.0002094100000000 ] - [ 0.0007419400000000, 0.0000000000000000, -0.0009530100000000 ] - [ 0.0324514900000000, 0.0000000000000000, -0.0525588000000000 ] - [ 0.0057428600000000, 0.0000000000000000, -0.0006876600000000 ] - [ 0.0066720000000000, 0.0000000000000000, -0.0004981800000000 ] - [ 0.0057508400000000, 0.0000000000000000, 0.0004523900000000 ] - [ 0.0051287400000000, 0.0000000000000000, 0.0033191100000000 ] - [ 0.0069234200000000, 0.0000000000000000, 0.0032550000000000 ] - [ 0.0055656000000000, 0.0000000000000000, 0.0019000900000000 ] - [ 0.0061320600000000, 0.0000000000000000, 0.0017092300000000 ] - [ -0.0058159700000000, 0.0011208300000000, -0.0032959500000000 ] - [ -0.0067210800000000, 0.0034070100000000, -0.0023874900000000 ] - [ -0.0058159700000000, -0.0011208300000000, -0.0032959500000000 ] - [ -0.0067210800000000, -0.0034070100000000, -0.0023874900000000 ] - [ -0.0059113600000000, -0.0000899000000000, -0.0001346200000000 ] - [ -0.0062248200000000, -0.0007605800000000, 0.0006317800000000 ] - [ -0.0059113600000000, 0.0000899000000000, -0.0001346200000000 ] - [ -0.0062248200000000, 0.0007605800000000, 0.0006317800000000 ] - [ -0.0050785200000000, -0.0157140400000000, 0.0030495000000000 ] - [ -0.0045721500000000, 0.0002513800000000, -0.0006772600000000 ] - [ -0.0050785200000000, 0.0157140400000000, 0.0030495000000000 ] - [ -0.0045721500000000, -0.0002513800000000, -0.0006772600000000 ] - [ -0.0049144800000000, 0.0005826400000000, 0.0010562600000000 ] - [ -0.0043555900000000, 0.0001315100000000, 0.0007677600000000 ] - [ -0.0049144800000000, -0.0005826400000000, 0.0010562600000000 ] - [ -0.0043555900000000, -0.0001315100000000, 0.0007677600000000 ] - [ 0.0172222900000000, 0.0000000000000000, 0.0063893100000000 ] - [ -0.0027162000000000, 0.0000000000000000, 0.0047569500000000 ] - [ 0.0050845600000000, 0.0000000000000000, -0.0003847200000000 ] - [ 0.0050421100000000, 0.0000000000000000, -0.0001886400000000 ] - [ 0.0039291200000000, 0.0000000000000000, 0.0005009800000000 ] - [ 0.0071198300000000, 0.0000000000000000, 0.0090336400000000 ] - [ 0.0043629400000000, 0.0000000000000000, 0.0004244400000000 ] - [ 0.0048380000000000, 0.0000000000000000, 0.0004222400000000 ]- atom: 97 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ 0.0074133800000000, 0.0000000000000000, 0.0027863100000000 ] - [ 0.0031903900000000, 0.0000000000000000, 0.0037163700000000 ] - [ 0.0026724700000000, 0.0000000000000000, 0.0018226600000000 ] - [ 0.0018844100000000, 0.0000000000000000, 0.0015035300000000 ] - [ 0.0021212400000000, 0.0000000000000000, 0.0004125200000000 ] - [ 0.0022466000000000, 0.0000000000000000, -0.0000251300000000 ] - [ 0.0019730000000000, 0.0000000000000000, 0.0008526400000000 ] - [ 0.0020964700000000, 0.0000000000000000, 0.0007616300000000 ] - [ -0.0028582500000000, -0.0038440700000000, -0.0005719500000000 ] - [ -0.0017450300000000, -0.0005094200000000, -0.0008351400000000 ] - [ -0.0028582500000000, 0.0038440700000000, -0.0005719500000000 ] - [ -0.0017450300000000, 0.0005094200000000, -0.0008351400000000 ] - [ -0.0018332100000000, 0.0001077400000000, -0.0017965500000000 ] - [ -0.0025594000000000, 0.0004226200000000, -0.0016971300000000 ] - [ -0.0018332100000000, -0.0001077400000000, -0.0017965500000000 ] - [ -0.0025594000000000, -0.0004226200000000, -0.0016971300000000 ] - [ 0.0039030400000000, 0.0029103500000000, -0.0001541800000000 ] - [ -0.0017691900000000, 0.0038463800000000, -0.0014198800000000 ] - [ 0.0000185300000000, 0.0004679800000000, -0.0014708100000000 ] - [ -0.0000087400000000, 0.0006495800000000, -0.0008749200000000 ] - [ -0.0008586900000000, 0.0011298300000000, -0.0000589800000000 ] - [ 0.0022891200000000, -0.0015341300000000, 0.0006117900000000 ] - [ -0.0001969500000000, 0.0012656600000000, -0.0002875200000000 ] - [ 0.0004634600000000, 0.0014380300000000, -0.0003406600000000 ] - [ -0.0014057300000000, -0.0007720300000000, 0.0002012500000000 ] - [ 0.0002048000000000, 0.0012837500000000, 0.0002860900000000 ] - [ 0.0024800200000000, 0.0042321500000000, -0.0021921100000000 ] - [ 0.0000820100000000, 0.0008675200000000, -0.0004134300000000 ] - [ 0.0001480800000000, 0.0017919000000000, 0.0011507400000000 ] - [ 0.0000613600000000, 0.0014712100000000, 0.0013081000000000 ] - [ -0.0000857300000000, 0.0002014400000000, 0.0020716200000000 ] - [ 0.0000423400000000, 0.0012662200000000, 0.0018350800000000 ] - [ 0.0024800200000000, -0.0042321500000000, -0.0021921100000000 ] - [ 0.0000820100000000, -0.0008675200000000, -0.0004134300000000 ] - [ -0.0014057300000000, 0.0007720300000000, 0.0002012500000000 ] - [ 0.0002048000000000, -0.0012837500000000, 0.0002860900000000 ] - [ -0.0000857300000000, -0.0002014400000000, 0.0020716200000000 ] - [ 0.0000423400000000, -0.0012662200000000, 0.0018350800000000 ] - [ 0.0001480800000000, -0.0017919000000000, 0.0011507400000000 ] - [ 0.0000613600000000, -0.0014712100000000, 0.0013081000000000 ] - [ 0.0039030400000000, -0.0029103500000000, -0.0001541800000000 ] - [ -0.0017691900000000, -0.0038463800000000, -0.0014198800000000 ] - [ 0.0000185300000000, -0.0004679800000000, -0.0014708100000000 ] - [ -0.0000087400000000, -0.0006495800000000, -0.0008749200000000 ] - [ -0.0008586900000000, -0.0011298300000000, -0.0000589800000000 ] - [ 0.0022891200000000, 0.0015341300000000, 0.0006117900000000 ] - [ -0.0001969500000000, -0.0012656600000000, -0.0002875200000000 ] - [ 0.0004634600000000, -0.0014380300000000, -0.0003406600000000 ] - [ -0.0043706600000000, 0.0000000000000000, -0.0058331500000000 ] - [ -0.0093867800000000, 0.0000000000000000, -0.0018863900000000 ] - [ -0.0069041400000000, 0.0000000000000000, -0.0033971700000000 ] - [ -0.0065523700000000, 0.0000000000000000, -0.0032828000000000 ] - [ -0.0078034900000000, 0.0000000000000000, -0.0016583300000000 ] - [ -0.0098216400000000, 0.0000000000000000, 0.0004316100000000 ] - [ -0.0076750100000000, 0.0000000000000000, -0.0020130600000000 ] - [ -0.0075917800000000, 0.0000000000000000, -0.0018085700000000 ] - [ 0.0119549700000000, -0.0008997500000000, -0.0038291400000000 ] - [ 0.0074654100000000, 0.0001614200000000, 0.0017709300000000 ] - [ 0.0119549700000000, 0.0008997500000000, -0.0038291400000000 ] - [ 0.0074654100000000, -0.0001614200000000, 0.0017709300000000 ] - [ 0.0061551100000000, -0.0000033700000000, 0.0038057800000000 ] - [ 0.0073928600000000, 0.0000191600000000, 0.0033539500000000 ] - [ 0.0061551100000000, 0.0000033700000000, 0.0038057800000000 ] - [ 0.0073928600000000, -0.0000191600000000, 0.0033539500000000 ] - [ -0.0028959200000000, 0.0000000000000000, 0.0001332100000000 ] - [ -0.0012466500000000, 0.0000000000000000, 0.0012791800000000 ] - [ -0.0027567700000000, 0.0000000000000000, 0.0003932000000000 ] - [ -0.0020980100000000, 0.0000000000000000, 0.0004144300000000 ] - [ -0.0011788800000000, 0.0000000000000000, 0.0032691300000000 ] - [ -0.0024964200000000, 0.0000000000000000, 0.0030449400000000 ] - [ -0.0024506500000000, 0.0000000000000000, -0.0000404600000000 ] - [ -0.0026288200000000, 0.0000000000000000, 0.0001420000000000 ] - [ 0.0024833300000000, 0.0009297300000000, 0.0012833500000000 ] - [ 0.0028771000000000, 0.0004204300000000, 0.0005927500000000 ] - [ 0.0024833300000000, -0.0009297300000000, 0.0012833500000000 ] - [ 0.0028771000000000, -0.0004204300000000, 0.0005927500000000 ] - [ 0.0023019500000000, -0.0012714400000000, 0.0010083600000000 ] - [ 0.0023664600000000, -0.0000884900000000, -0.0007055700000000 ] - [ 0.0023019500000000, 0.0012714400000000, 0.0010083600000000 ] - [ 0.0023664600000000, 0.0000884900000000, -0.0007055700000000 ] - [ 0.0008214100000000, 0.0002065600000000, 0.0005107100000000 ] - [ -0.0019870100000000, 0.0020655600000000, 0.0009085600000000 ] - [ 0.0008214100000000, -0.0002065600000000, 0.0005107100000000 ] - [ -0.0019870100000000, -0.0020655600000000, 0.0009085600000000 ] - [ -0.0010128900000000, -0.0015466300000000, -0.0001639700000000 ] - [ -0.0002220800000000, -0.0007861400000000, 0.0000985600000000 ] - [ -0.0010128900000000, 0.0015466300000000, -0.0001639700000000 ] - [ -0.0002220800000000, 0.0007861400000000, 0.0000985600000000 ] - [ 0.0023850600000000, 0.0000000000000000, -0.0142600300000000 ] - [ 0.0005212900000000, 0.0000000000000000, -0.0016376100000000 ] - [ 0.0004500300000000, 0.0000000000000000, -0.0004384000000000 ] - [ 0.0006301800000000, 0.0000000000000000, -0.0008652500000000 ] - [ 0.0084323600000000, 0.0000000000000000, -0.0132735700000000 ] - [ -0.0006059100000000, 0.0000000000000000, -0.0002920900000000 ] - [ 0.0006713900000000, 0.0000000000000000, -0.0018251500000000 ] - [ 0.0001717300000000, 0.0000000000000000, -0.0006789200000000 ] - [ -0.0208784200000000, 0.0000000000000000, 0.0547308500000000 ] - [ 0.0061190700000000, 0.0000000000000000, 0.0027133900000000 ] - [ 0.0052230600000000, 0.0000000000000000, 0.0025266300000000 ] - [ 0.0061248300000000, 0.0000000000000000, 0.0015835300000000 ] - [ 0.0067370100000000, 0.0000000000000000, -0.0012943200000000 ] - [ 0.0049579600000000, 0.0000000000000000, -0.0012231400000000 ] - [ 0.0063251500000000, 0.0000000000000000, 0.0001415500000000 ] - [ 0.0057609500000000, 0.0000000000000000, 0.0003437700000000 ] - [ -0.0060767700000000, -0.0011210800000000, 0.0012419100000000 ] - [ -0.0051629500000000, -0.0033845200000000, 0.0003420300000000 ] - [ -0.0060767700000000, 0.0011210800000000, 0.0012419100000000 ] - [ -0.0051629500000000, 0.0033845200000000, 0.0003420300000000 ] - [ -0.0059666200000000, 0.0001096200000000, -0.0018937600000000 ] - [ -0.0056588800000000, 0.0007605100000000, -0.0026589000000000 ] - [ -0.0059666200000000, -0.0001096200000000, -0.0018937600000000 ] - [ -0.0056588800000000, -0.0007605100000000, -0.0026589000000000 ] - [ -0.0042620500000000, 0.0157665600000000, -0.0030248100000000 ] - [ -0.0047867400000000, -0.0002547400000000, 0.0006603600000000 ] - [ -0.0042620500000000, -0.0157665600000000, -0.0030248100000000 ] - [ -0.0047867400000000, 0.0002547400000000, 0.0006603600000000 ] - [ -0.0044275100000000, -0.0005763000000000, -0.0010564100000000 ] - [ -0.0049962700000000, -0.0001265300000000, -0.0007857800000000 ] - [ -0.0044275100000000, 0.0005763000000000, -0.0010564100000000 ] - [ -0.0049962700000000, 0.0001265300000000, -0.0007857800000000 ] - [ -0.0077797900000000, 0.0000000000000000, -0.0063669800000000 ] - [ 0.0119987600000000, 0.0000000000000000, -0.0047423400000000 ] - [ 0.0042478800000000, 0.0000000000000000, 0.0004077900000000 ] - [ 0.0043180000000000, 0.0000000000000000, 0.0002009500000000 ] - [ 0.0054298400000000, 0.0000000000000000, -0.0005029300000000 ] - [ 0.0022214700000000, 0.0000000000000000, -0.0090671900000000 ] - [ 0.0050070700000000, 0.0000000000000000, -0.0004150400000000 ] - [ 0.0045297400000000, 0.0000000000000000, -0.0004044000000000 ]- atom: 113 displacement: [ 0.0099996911964728, 0.0000000000000000, 0.0000785873729371 ] forces: - [ 0.0056730200000000, -0.0046862300000000, 0.0029307100000000 ] - [ 0.0027410700000000, 0.0005288500000000, 0.0011554300000000 ] - [ 0.0056730200000000, 0.0046862300000000, 0.0029307100000000 ] - [ 0.0027410700000000, -0.0005288500000000, 0.0011554300000000 ] - [ 0.0019888900000000, 0.0000735300000000, 0.0009976900000000 ] - [ 0.0021742800000000, 0.0000212500000000, 0.0014633000000000 ] - [ 0.0019888900000000, -0.0000735300000000, 0.0009976900000000 ] - [ 0.0021742800000000, -0.0000212500000000, 0.0014633000000000 ] - [ -0.0064625300000000, 0.0000000000000000, -0.0068055300000000 ] - [ -0.0016143800000000, 0.0000000000000000, -0.0009623900000000 ] - [ -0.0021115400000000, 0.0000000000000000, -0.0010723800000000 ] - [ -0.0019587700000000, 0.0000000000000000, -0.0010764100000000 ] - [ -0.0038890300000000, 0.0000000000000000, -0.0005342600000000 ] - [ -0.0016384900000000, 0.0000000000000000, -0.0009176000000000 ] - [ -0.0021799600000000, 0.0000000000000000, -0.0014324100000000 ] - [ -0.0017797300000000, 0.0000000000000000, -0.0009970600000000 ] - [ 0.0034095500000000, 0.0003328200000000, -0.0013827300000000 ] - [ -0.0006126300000000, 0.0006675500000000, -0.0006780100000000 ] - [ 0.0003040100000000, 0.0013109600000000, -0.0006110400000000 ] - [ -0.0002443600000000, 0.0015253600000000, -0.0008683100000000 ] - [ 0.0008464900000000, 0.0014212100000000, 0.0005842900000000 ] - [ -0.0008764200000000, 0.0002096100000000, -0.0019565000000000 ] - [ -0.0001136300000000, 0.0009164000000000, -0.0005746300000000 ] - [ -0.0007456100000000, 0.0021087500000000, -0.0011085000000000 ] - [ 0.1315212000000000, 0.1163469200000000, 0.0323167700000000 ] - [ -0.0021406300000000, 0.0003392000000000, 0.0001903900000000 ] - [ 0.0003310200000000, 0.0034355600000000, 0.0008497700000000 ] - [ -0.0004829800000000, 0.0010049200000000, 0.0007170500000000 ] - [ 0.0004433300000000, 0.0018954400000000, 0.0010507600000000 ] - [ -0.0005899400000000, 0.0009079800000000, 0.0002445300000000 ] - [ 0.0000915800000000, 0.0012178800000000, 0.0009189000000000 ] - [ -0.0002781500000000, 0.0010588200000000, 0.0005132400000000 ] - [ 0.1315212000000000, -0.1163469200000000, 0.0323167700000000 ] - [ -0.0021406300000000, -0.0003392000000000, 0.0001903900000000 ] - [ 0.0003310200000000, -0.0034355600000000, 0.0008497700000000 ] - [ -0.0004829800000000, -0.0010049200000000, 0.0007170500000000 ] - [ 0.0004433300000000, -0.0018954400000000, 0.0010507600000000 ] - [ -0.0005899400000000, -0.0009079800000000, 0.0002445300000000 ] - [ 0.0000915800000000, -0.0012178800000000, 0.0009189000000000 ] - [ -0.0002781500000000, -0.0010588200000000, 0.0005132400000000 ] - [ 0.0003040100000000, -0.0013109600000000, -0.0006110400000000 ] - [ -0.0002443600000000, -0.0015253600000000, -0.0008683100000000 ] - [ 0.0034095500000000, -0.0003328200000000, -0.0013827300000000 ] - [ -0.0006126300000000, -0.0006675500000000, -0.0006780100000000 ] - [ -0.0001136300000000, -0.0009164000000000, -0.0005746300000000 ] - [ -0.0007456100000000, -0.0021087500000000, -0.0011085000000000 ] - [ 0.0008464900000000, -0.0014212100000000, 0.0005842900000000 ] - [ -0.0008764200000000, -0.0002096100000000, -0.0019565000000000 ] - [ -0.0068564800000000, 0.0010491200000000, -0.0046016100000000 ] - [ -0.0075560700000000, -0.0013848500000000, -0.0020865800000000 ] - [ -0.0068564800000000, -0.0010491200000000, -0.0046016100000000 ] - [ -0.0075560700000000, 0.0013848500000000, -0.0020865800000000 ] - [ -0.0082350400000000, -0.0000863800000000, -0.0019286600000000 ] - [ -0.0056284500000000, -0.0009489400000000, -0.0029925400000000 ] - [ -0.0082350400000000, 0.0000863800000000, -0.0019286600000000 ] - [ -0.0056284500000000, 0.0009489400000000, -0.0029925400000000 ] - [ 0.1802707500000000, 0.0000000000000000, -0.0854063200000000 ] - [ 0.0042855400000000, 0.0000000000000000, 0.0031625600000000 ] - [ 0.0090939900000000, 0.0000000000000000, 0.0013949300000000 ] - [ 0.0067480800000000, 0.0000000000000000, 0.0025963800000000 ] - [ 0.0077437600000000, 0.0000000000000000, 0.0022056800000000 ] - [ 0.0070400400000000, 0.0000000000000000, 0.0023535200000000 ] - [ 0.0075403100000000, 0.0000000000000000, 0.0026085800000000 ] - [ 0.0070624700000000, 0.0000000000000000, 0.0024213300000000 ] - [ -0.0034314300000000, 0.0009062000000000, 0.0015198300000000 ] - [ -0.0029096900000000, -0.0029247000000000, -0.0023406800000000 ] - [ -0.0034314300000000, -0.0009062000000000, 0.0015198300000000 ] - [ -0.0029096900000000, 0.0029247000000000, -0.0023406800000000 ] - [ -0.0027636400000000, -0.0000219000000000, -0.0004420000000000 ] - [ -0.0023524200000000, -0.0000734600000000, 0.0003657500000000 ] - [ -0.0027636400000000, 0.0000219000000000, -0.0004420000000000 ] - [ -0.0023524200000000, 0.0000734600000000, 0.0003657500000000 ] - [ 0.0026715000000000, 0.0000000000000000, 0.0019855400000000 ] - [ 0.0019368300000000, 0.0000000000000000, -0.0016211100000000 ] - [ 0.0026643900000000, 0.0000000000000000, -0.0000052400000000 ] - [ 0.0022800200000000, 0.0000000000000000, -0.0005467500000000 ] - [ 0.0710160200000000, 0.0000000000000000, 0.0567191500000000 ] - [ 0.0008052800000000, 0.0000000000000000, -0.0006581200000000 ] - [ 0.0032888000000000, 0.0000000000000000, 0.0012903200000000 ] - [ 0.0020513700000000, 0.0000000000000000, -0.0001799500000000 ] - [ 0.0249062500000000, 0.0000000000000000, -0.0113991100000000 ] - [ 0.0355646200000000, 0.0000000000000000, 0.0179614400000000 ] - [ -0.0000330300000000, 0.0000000000000000, 0.0008166500000000 ] - [ -0.0007462000000000, 0.0000000000000000, 0.0000993700000000 ] - [ -0.0007886100000000, 0.0000000000000000, 0.0010663500000000 ] - [ -0.0000584100000000, 0.0000000000000000, 0.0006201100000000 ] - [ -0.0003897400000000, 0.0000000000000000, 0.0008971100000000 ] - [ -0.0004916100000000, 0.0000000000000000, 0.0007848600000000 ] - [ 0.0000065800000000, 0.0004839900000000, -0.0010589900000000 ] - [ 0.0008965400000000, -0.0000166800000000, -0.0005783700000000 ] - [ 0.0000065800000000, -0.0004839900000000, -0.0010589900000000 ] - [ 0.0008965400000000, 0.0000166800000000, -0.0005783700000000 ] - [ -0.0050556300000000, -0.0022126700000000, -0.0065950800000000 ] - [ 0.0015280300000000, 0.0000038100000000, -0.0009341400000000 ] - [ -0.0050556300000000, 0.0022126700000000, -0.0065950800000000 ] - [ 0.0015280300000000, -0.0000038100000000, -0.0009341400000000 ] - [ 0.0002052700000000, 0.0121964500000000, -0.0014139600000000 ] - [ 0.0067792400000000, -0.0002021000000000, 0.0014468300000000 ] - [ 0.0002052700000000, -0.0121964500000000, -0.0014139600000000 ] - [ 0.0067792400000000, 0.0002021000000000, 0.0014468300000000 ] - [ 0.0053828800000000, 0.0003459000000000, 0.0005754100000000 ] - [ 0.0065239100000000, 0.0000036000000000, 0.0015922000000000 ] - [ 0.0053828800000000, -0.0003459000000000, 0.0005754100000000 ] - [ 0.0065239100000000, -0.0000036000000000, 0.0015922000000000 ] - [ 0.0053597500000000, 0.0000000000000000, 0.0164547200000000 ] - [ 0.0033629800000000, 0.0000000000000000, -0.0054422800000000 ] - [ -0.0056557000000000, 0.0000000000000000, -0.0004910700000000 ] - [ -0.0063885800000000, 0.0000000000000000, -0.0008011000000000 ] - [ -0.0056343500000000, 0.0000000000000000, -0.0017269000000000 ] - [ -0.0045380400000000, 0.0000000000000000, 0.0021696200000000 ] - [ -0.0056153100000000, 0.0000000000000000, -0.0012561100000000 ] - [ -0.0065604900000000, 0.0000000000000000, -0.0010948200000000 ] - [ -0.5730292200000000, 0.0000000000000000, -0.0302429000000000 ] - [ -0.0027404100000000, 0.0000000000000000, 0.0004628000000000 ] - [ -0.0068508700000000, 0.0000000000000000, -0.0005739200000000 ] - [ -0.0042015200000000, 0.0000000000000000, 0.0000796100000000 ] - [ -0.0057293200000000, 0.0000000000000000, -0.0009876400000000 ] - [ -0.0040199100000000, 0.0000000000000000, 0.0006218000000000 ] - [ -0.0048356800000000, 0.0000000000000000, -0.0000826700000000 ] - [ -0.0044685300000000, 0.0000000000000000, 0.0002789900000000 ] - [ 0.0040075500000000, -0.0000842700000000, 0.0009897300000000 ] - [ 0.0051574100000000, 0.0001191800000000, -0.0004081800000000 ] - [ 0.0040075500000000, 0.0000842700000000, 0.0009897300000000 ] - [ 0.0051574100000000, -0.0001191800000000, -0.0004081800000000 ] - [ 0.0049492100000000, 0.0000482000000000, -0.0013276700000000 ] - [ 0.0052707600000000, 0.0006557600000000, 0.0020969200000000 ] - [ 0.0049492100000000, -0.0000482000000000, -0.0013276700000000 ] - [ 0.0052707600000000, -0.0006557600000000, 0.0020969200000000 ]- atom: 113 displacement: [ -0.0099996911964728, 0.0000000000000000, -0.0000785873729371 ] forces: - [ -0.0014873300000000, 0.0046495400000000, -0.0005178200000000 ] - [ 0.0014335700000000, -0.0005423600000000, 0.0012095700000000 ] - [ -0.0014873300000000, -0.0046495400000000, -0.0005178200000000 ] - [ 0.0014335700000000, 0.0005423600000000, 0.0012095700000000 ] - [ 0.0021879900000000, -0.0000671800000000, 0.0013649600000000 ] - [ 0.0019954500000000, -0.0000242600000000, 0.0009051300000000 ] - [ 0.0021879900000000, 0.0000671800000000, 0.0013649600000000 ] - [ 0.0019954500000000, 0.0000242600000000, 0.0009051300000000 ] - [ 0.0023460700000000, 0.0000000000000000, 0.0044924600000000 ] - [ -0.0025741800000000, 0.0000000000000000, -0.0013980100000000 ] - [ -0.0020732700000000, 0.0000000000000000, -0.0012969800000000 ] - [ -0.0022223000000000, 0.0000000000000000, -0.0012959100000000 ] - [ -0.0002977800000000, 0.0000000000000000, -0.0018251800000000 ] - [ -0.0025459700000000, 0.0000000000000000, -0.0014615100000000 ] - [ -0.0020165900000000, 0.0000000000000000, -0.0009350400000000 ] - [ -0.0024077300000000, 0.0000000000000000, -0.0013807900000000 ] - [ -0.0032466800000000, 0.0020662200000000, -0.0001332300000000 ] - [ 0.0007933000000000, 0.0017379300000000, -0.0008583600000000 ] - [ -0.0001246700000000, 0.0010762100000000, -0.0009114700000000 ] - [ 0.0004198800000000, 0.0008644000000000, -0.0006605000000000 ] - [ -0.0006486400000000, 0.0009620300000000, -0.0021093200000000 ] - [ 0.0010468700000000, 0.0021865400000000, 0.0004544900000000 ] - [ 0.0002968000000000, 0.0014757800000000, -0.0009554700000000 ] - [ 0.0009295000000000, 0.0002704100000000, -0.0004132600000000 ] - [ -0.1292438400000000, -0.1091733900000000, -0.0292176000000000 ] - [ 0.0019793600000000, 0.0020437000000000, 0.0013343900000000 ] - [ -0.0004980700000000, -0.0010445500000000, 0.0006737000000000 ] - [ 0.0003063300000000, 0.0013941500000000, 0.0008104100000000 ] - [ -0.0006164400000000, 0.0005013300000000, 0.0004796700000000 ] - [ 0.0004032200000000, 0.0014844000000000, 0.0012766000000000 ] - [ -0.0002692800000000, 0.0011760900000000, 0.0006098800000000 ] - [ 0.0001022200000000, 0.0013364600000000, 0.0010149400000000 ] - [ -0.1292438400000000, 0.1091733900000000, -0.0292176000000000 ] - [ 0.0019793600000000, -0.0020437000000000, 0.0013343900000000 ] - [ -0.0004980700000000, 0.0010445500000000, 0.0006737000000000 ] - [ 0.0003063300000000, -0.0013941500000000, 0.0008104100000000 ] - [ -0.0006164400000000, -0.0005013300000000, 0.0004796700000000 ] - [ 0.0004032200000000, -0.0014844000000000, 0.0012766000000000 ] - [ -0.0002692800000000, -0.0011760900000000, 0.0006098800000000 ] - [ 0.0001022200000000, -0.0013364600000000, 0.0010149400000000 ] - [ -0.0001246700000000, -0.0010762100000000, -0.0009114700000000 ] - [ 0.0004198800000000, -0.0008644000000000, -0.0006605000000000 ] - [ -0.0032466800000000, -0.0020662200000000, -0.0001332300000000 ] - [ 0.0007933000000000, -0.0017379300000000, -0.0008583600000000 ] - [ 0.0002968000000000, -0.0014757800000000, -0.0009554700000000 ] - [ 0.0009295000000000, -0.0002704100000000, -0.0004132600000000 ] - [ -0.0006486400000000, -0.0009620300000000, -0.0021093200000000 ] - [ 0.0010468700000000, -0.0021865400000000, 0.0004544900000000 ] - [ -0.0076907200000000, -0.0010465500000000, -0.0004930800000000 ] - [ -0.0070079200000000, 0.0013961100000000, -0.0030121000000000 ] - [ -0.0076907200000000, 0.0010465500000000, -0.0004930800000000 ] - [ -0.0070079200000000, -0.0013961100000000, -0.0030121000000000 ] - [ -0.0063200600000000, 0.0000861300000000, -0.0031645300000000 ] - [ -0.0089549200000000, 0.0009331600000000, -0.0020976900000000 ] - [ -0.0063200600000000, -0.0000861300000000, -0.0031645300000000 ] - [ -0.0089549200000000, -0.0009331600000000, -0.0020976900000000 ] - [ -0.1736782200000000, 0.0000000000000000, 0.0967934900000000 ] - [ 0.0102711300000000, 0.0000000000000000, 0.0019246000000000 ] - [ 0.0054401200000000, 0.0000000000000000, 0.0037029700000000 ] - [ 0.0078122500000000, 0.0000000000000000, 0.0024963600000000 ] - [ 0.0068220000000000, 0.0000000000000000, 0.0028843600000000 ] - [ 0.0075168600000000, 0.0000000000000000, 0.0027429800000000 ] - [ 0.0070225300000000, 0.0000000000000000, 0.0024804400000000 ] - [ 0.0074973000000000, 0.0000000000000000, 0.0026721300000000 ] - [ -0.0015765700000000, -0.0008944200000000, -0.0013060600000000 ] - [ -0.0021045500000000, 0.0029431800000000, 0.0025723800000000 ] - [ -0.0015765700000000, 0.0008944200000000, -0.0013060600000000 ] - [ -0.0021045500000000, -0.0029431800000000, 0.0025723800000000 ] - [ -0.0022322100000000, 0.0000210000000000, 0.0006492900000000 ] - [ -0.0026528800000000, 0.0000730500000000, -0.0001832400000000 ] - [ -0.0022322100000000, -0.0000210000000000, 0.0006492900000000 ] - [ -0.0026528800000000, -0.0000730500000000, -0.0001832400000000 ] - [ 0.0023225900000000, 0.0000000000000000, -0.0021962900000000 ] - [ 0.0030573600000000, 0.0000000000000000, 0.0014067300000000 ] - [ 0.0023340900000000, 0.0000000000000000, -0.0001794900000000 ] - [ 0.0027228100000000, 0.0000000000000000, 0.0003631100000000 ] - [ -0.0662581100000000, 0.0000000000000000, -0.0579449700000000 ] - [ 0.0041712100000000, 0.0000000000000000, 0.0004591000000000 ] - [ 0.0016960400000000, 0.0000000000000000, -0.0014959300000000 ] - [ 0.0029459800000000, 0.0000000000000000, -0.0000128000000000 ] - [ -0.0254487700000000, 0.0000000000000000, 0.0128006100000000 ] - [ -0.0370049400000000, 0.0000000000000000, -0.0166728200000000 ] - [ -0.0008789400000000, 0.0000000000000000, 0.0008837200000000 ] - [ -0.0001086300000000, 0.0000000000000000, 0.0015583600000000 ] - [ -0.0000760100000000, 0.0000000000000000, 0.0005911200000000 ] - [ -0.0008109900000000, 0.0000000000000000, 0.0010394600000000 ] - [ -0.0004645800000000, 0.0000000000000000, 0.0007462100000000 ] - [ -0.0003815600000000, 0.0000000000000000, 0.0008741000000000 ] - [ 0.0008769200000000, -0.0004781900000000, -0.0006129800000000 ] - [ -0.0000256000000000, 0.0000143200000000, -0.0010973500000000 ] - [ 0.0008769200000000, 0.0004781900000000, -0.0006129800000000 ] - [ -0.0000256000000000, -0.0000143200000000, -0.0010973500000000 ] - [ 0.0058779100000000, 0.0022580700000000, 0.0049514400000000 ] - [ -0.0006373200000000, -0.0000124900000000, -0.0007209200000000 ] - [ 0.0058779100000000, -0.0022580700000000, 0.0049514400000000 ] - [ -0.0006373200000000, 0.0000124900000000, -0.0007209200000000 ] - [ 0.0116865100000000, -0.0123016000000000, 0.0034996500000000 ] - [ 0.0050315100000000, 0.0002063200000000, 0.0006005300000000 ] - [ 0.0116865100000000, 0.0123016000000000, 0.0034996500000000 ] - [ 0.0050315100000000, -0.0002063200000000, 0.0006005300000000 ] - [ 0.0064360000000000, -0.0003377700000000, 0.0014725900000000 ] - [ 0.0053074600000000, -0.0000027800000000, 0.0004754400000000 ] - [ 0.0064360000000000, 0.0003377700000000, 0.0014725900000000 ] - [ 0.0053074600000000, 0.0000027800000000, 0.0004754400000000 ] - [ -0.0171541800000000, 0.0000000000000000, -0.0183008800000000 ] - [ -0.0152449000000000, 0.0000000000000000, 0.0034451500000000 ] - [ -0.0061839700000000, 0.0000000000000000, -0.0015841400000000 ] - [ -0.0054406700000000, 0.0000000000000000, -0.0012227100000000 ] - [ -0.0061888700000000, 0.0000000000000000, -0.0003178000000000 ] - [ -0.0072643400000000, 0.0000000000000000, -0.0041852100000000 ] - [ -0.0061705100000000, 0.0000000000000000, -0.0007831000000000 ] - [ -0.0052703900000000, 0.0000000000000000, -0.0009613500000000 ] - [ 0.5671449600000000, 0.0000000000000000, 0.0219166300000000 ] - [ -0.0066367900000000, 0.0000000000000000, -0.0004575800000000 ] - [ -0.0025423800000000, 0.0000000000000000, 0.0005371700000000 ] - [ -0.0051592300000000, 0.0000000000000000, -0.0000935000000000 ] - [ -0.0036162200000000, 0.0000000000000000, 0.0009836600000000 ] - [ -0.0053323900000000, 0.0000000000000000, -0.0006493100000000 ] - [ -0.0045322800000000, 0.0000000000000000, 0.0000768000000000 ] - [ -0.0048877000000000, 0.0000000000000000, -0.0003013000000000 ] - [ 0.0053542400000000, 0.0000882700000000, -0.0009767500000000 ] - [ 0.0042107700000000, -0.0001247300000000, 0.0004111400000000 ] - [ 0.0053542400000000, -0.0000882700000000, -0.0009767500000000 ] - [ 0.0042107700000000, 0.0001247300000000, 0.0004111400000000 ] - [ 0.0044084400000000, -0.0000466700000000, 0.0013187500000000 ] - [ 0.0041284700000000, -0.0006488200000000, -0.0021027600000000 ] - [ 0.0044084400000000, 0.0000466700000000, 0.0013187500000000 ] - [ 0.0041284700000000, 0.0006488200000000, -0.0021027600000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011849200000000, 0.0077086900000000, -0.0006963900000000 ] - [ 0.0023498700000000, -0.0000772500000000, 0.0011451200000000 ] - [ 0.0054926900000000, 0.0077513700000000, 0.0031420900000000 ] - [ 0.0018215000000000, -0.0000785500000000, 0.0012213100000000 ] - [ 0.0022280500000000, 0.0000061200000000, 0.0012284800000000 ] - [ 0.0021642500000000, 0.0000107800000000, 0.0014011000000000 ] - [ 0.0019451700000000, -0.0000018300000000, 0.0011321700000000 ] - [ 0.0020154200000000, 0.0000073600000000, 0.0009589300000000 ] - [ -0.0021047400000000, -0.0004295300000000, -0.0012114800000000 ] - [ -0.0020929100000000, -0.0002092000000000, -0.0011848100000000 ] - [ -0.0020949300000000, 0.0005385800000000, -0.0011740000000000 ] - [ -0.0020949300000000, 0.0002392500000000, -0.0011821800000000 ] - [ -0.0021312600000000, 0.0001080100000000, -0.0011588200000000 ] - [ -0.0020960500000000, -0.0004216900000000, -0.0011855500000000 ] - [ -0.0020919600000000, 0.0004244100000000, -0.0011868900000000 ] - [ -0.0020905400000000, 0.0004407100000000, -0.0011923700000000 ] - [ -0.0002194700000000, 0.0011086200000000, 0.0021159400000000 ] - [ -0.0000981400000000, 0.0012663500000000, -0.0005886700000000 ] - [ 0.0000175900000000, 0.0002465400000000, -0.0012482000000000 ] - [ 0.0001114300000000, 0.0006719400000000, -0.0006750100000000 ] - [ 0.0002943600000000, 0.0023919500000000, -0.0011686500000000 ] - [ -0.0005801700000000, 0.0023316800000000, -0.0007470800000000 ] - [ -0.0004874800000000, 0.0006284300000000, -0.0005436000000000 ] - [ 0.0006431400000000, -0.0000472400000000, -0.0004139100000000 ] - [ 0.1188719600000000, 0.2140254700000000, 0.0417170800000000 ] - [ 0.0000125600000000, 0.0016089200000000, 0.0007172600000000 ] - [ -0.0010791100000000, -0.0052907000000000, 0.0002464200000000 ] - [ -0.0002639700000000, 0.0006735300000000, 0.0007226500000000 ] - [ 0.0001120800000000, 0.0017268700000000, 0.0008364300000000 ] - [ 0.0002745000000000, 0.0017872400000000, 0.0009613400000000 ] - [ -0.0002215400000000, 0.0007215200000000, 0.0007068700000000 ] - [ -0.0002156800000000, 0.0006930000000000, 0.0006482500000000 ] - [ -0.1116085700000000, 0.2032787700000000, -0.0376373500000000 ] - [ -0.0001919700000000, -0.0007944800000000, 0.0008085200000000 ] - [ 0.0008900300000000, -0.0077699700000000, 0.0012801700000000 ] - [ 0.0001039000000000, -0.0017229900000000, 0.0008032900000000 ] - [ -0.0002660400000000, -0.0006925000000000, 0.0006952300000000 ] - [ -0.0004540500000000, -0.0006095000000000, 0.0005596000000000 ] - [ 0.0000547700000000, -0.0016734400000000, 0.0008210000000000 ] - [ 0.0000427100000000, -0.0016912700000000, 0.0008836500000000 ] - [ 0.0001550400000000, -0.0021362200000000, -0.0002887700000000 ] - [ 0.0000586400000000, -0.0017228100000000, -0.0008548200000000 ] - [ 0.0004092800000000, -0.0012640200000000, -0.0036649100000000 ] - [ 0.0002761200000000, -0.0010853000000000, -0.0009260700000000 ] - [ 0.0006405600000000, -0.0017750700000000, -0.0009793000000000 ] - [ -0.0004493400000000, -0.0024106900000000, -0.0011012900000000 ] - [ -0.0000839300000000, 0.0000547300000000, -0.0003486100000000 ] - [ 0.0007767800000000, 0.0000004400000000, -0.0007761800000000 ] - [ -0.0066969500000000, -0.0007287300000000, -0.0002639600000000 ] - [ -0.0085083500000000, 0.0001972700000000, -0.0017715000000000 ] - [ -0.0078796300000000, -0.0007249300000000, -0.0048405300000000 ] - [ -0.0060260700000000, 0.0002146500000000, -0.0033402600000000 ] - [ -0.0066358500000000, 0.0000455200000000, -0.0030764900000000 ] - [ -0.0076114000000000, 0.0002987900000000, -0.0037036200000000 ] - [ -0.0079258700000000, 0.0000510500000000, -0.0020217200000000 ] - [ -0.0069590000000000, 0.0003146600000000, -0.0013582300000000 ] - [ 0.0074394000000000, 0.0493536700000000, 0.0027575000000000 ] - [ 0.0072810400000000, 0.0008292200000000, 0.0025479000000000 ] - [ 0.0073063800000000, -0.0011618300000000, 0.0025243600000000 ] - [ 0.0072679000000000, -0.0002809700000000, 0.0025515600000000 ] - [ 0.0072786200000000, 0.0001422000000000, 0.0025407900000000 ] - [ 0.0072738000000000, 0.0002722900000000, 0.0025498300000000 ] - [ 0.0072737600000000, -0.0002234700000000, 0.0025503900000000 ] - [ 0.0072813800000000, -0.0002859800000000, 0.0025449200000000 ] - [ -0.0014424900000000, -0.0003704400000000, -0.0017848100000000 ] - [ -0.0047646900000000, -0.0011359000000000, -0.0024508000000000 ] - [ -0.0035713300000000, -0.0003695600000000, 0.0019773300000000 ] - [ -0.0002062800000000, -0.0011223800000000, 0.0026634700000000 ] - [ -0.0020518500000000, 0.0000169900000000, 0.0013223900000000 ] - [ -0.0025010800000000, 0.0000059500000000, 0.0002900600000000 ] - [ -0.0029659100000000, 0.0000193300000000, -0.0011538800000000 ] - [ -0.0025094700000000, 0.0000087800000000, -0.0001113600000000 ] - [ 0.0025015100000000, 0.0001631400000000, -0.0000818200000000 ] - [ 0.0025038800000000, 0.0001783700000000, -0.0000907600000000 ] - [ 0.0025028000000000, -0.0002202000000000, -0.0000944100000000 ] - [ 0.0025005200000000, -0.0003837300000000, -0.0000964800000000 ] - [ 0.0028339200000000, 0.0546251300000000, -0.0000915600000000 ] - [ 0.0024998100000000, 0.0000877400000000, -0.0000933500000000 ] - [ 0.0025069100000000, -0.0008656700000000, -0.0000629300000000 ] - [ 0.0024973000000000, -0.0002894900000000, -0.0001017700000000 ] - [ -0.0004371400000000, -0.0086984200000000, 0.0007912700000000 ] - [ -0.0004069500000000, -0.0038830400000000, 0.0008330900000000 ] - [ -0.0004412100000000, 0.0010320200000000, 0.0008229000000000 ] - [ -0.0004534300000000, 0.0011198300000000, 0.0008175000000000 ] - [ -0.0004372700000000, -0.0012134200000000, 0.0008185700000000 ] - [ -0.0004366200000000, -0.0003813500000000, 0.0008120000000000 ] - [ -0.0004402800000000, 0.0008535000000000, 0.0008218500000000 ] - [ -0.0004448900000000, 0.0003427800000000, 0.0008194000000000 ] - [ 0.0007734100000000, 0.0000127200000000, -0.0013716300000000 ] - [ 0.0000278500000000, -0.0000461300000000, -0.0011554200000000 ] - [ 0.0001106700000000, 0.0000011600000000, -0.0002633500000000 ] - [ 0.0008697300000000, -0.0000601200000000, -0.0004898200000000 ] - [ -0.0000660400000000, 0.0174326000000000, 0.0151560700000000 ] - [ 0.0004324000000000, -0.0000095300000000, -0.0010370900000000 ] - [ 0.0009875200000000, 0.0176972100000000, -0.0171070400000000 ] - [ 0.0004604600000000, -0.0000227200000000, -0.0005976200000000 ] - [ 0.0185318300000000, 0.0189596900000000, -0.0110513200000000 ] - [ 0.0047557500000000, 0.0003581100000000, 0.0008722600000000 ] - [ -0.0068507700000000, 0.0192280300000000, 0.0133105000000000 ] - [ 0.0071297300000000, 0.0003321900000000, 0.0011898500000000 ] - [ 0.0056917200000000, -0.0000902100000000, 0.0015521400000000 ] - [ 0.0058270300000000, 0.0000027700000000, 0.0011282700000000 ] - [ 0.0061983000000000, -0.0001064700000000, 0.0005014400000000 ] - [ 0.0060616800000000, 0.0000070100000000, 0.0009449500000000 ] - [ -0.0059271800000000, -0.0099972000000000, -0.0009966800000000 ] - [ -0.0059378300000000, -0.0000969900000000, -0.0010168700000000 ] - [ -0.0059359100000000, 0.0013356700000000, -0.0010269100000000 ] - [ -0.0059519800000000, 0.0006807800000000, -0.0010166100000000 ] - [ -0.0059405800000000, -0.0005818300000000, -0.0010197400000000 ] - [ -0.0059176100000000, -0.0002584800000000, -0.0010202100000000 ] - [ -0.0059324500000000, 0.0006078800000000, -0.0010279900000000 ] - [ -0.0059470200000000, 0.0009857900000000, -0.0010457900000000 ] - [ -0.0126385700000000, -0.5802164600000000, -0.0027343000000000 ] - [ -0.0046685100000000, -0.0002938600000000, 0.0000000000000000 ] - [ -0.0047239800000000, 0.0053685200000000, -0.0000255700000000 ] - [ -0.0046737900000000, 0.0005201800000000, -0.0000107500000000 ] - [ -0.0046829100000000, -0.0005511900000000, -0.0000085700000000 ] - [ -0.0046701700000000, -0.0009938400000000, -0.0000063800000000 ] - [ -0.0046753300000000, 0.0004512600000000, -0.0000069300000000 ] - [ -0.0046735100000000, 0.0005540200000000, -0.0000094700000000 ] - [ 0.0045986400000000, 0.0010299700000000, -0.0014207700000000 ] - [ 0.0047999600000000, 0.0004620700000000, -0.0001905500000000 ] - [ 0.0047552400000000, 0.0010288200000000, 0.0014509500000000 ] - [ 0.0045550100000000, 0.0004577200000000, 0.0001875300000000 ] - [ 0.0047031700000000, -0.0003163700000000, 0.0017122100000000 ] - [ 0.0053065400000000, 0.0000494500000000, 0.0017564200000000 ] - [ 0.0046453400000000, -0.0003305300000000, -0.0017195100000000 ] - [ 0.0040365500000000, 0.0000279200000000, -0.0017706100000000 ]- atom: 113 displacement: [ -0.0033726547266222, 0.0000000000000000, 0.0094140958193017 ] forces: - [ 0.0018230000000000, -0.0002304600000000, 0.0015130700000000 ] - [ 0.0014745800000000, -0.0005660600000000, 0.0008303100000000 ] - [ 0.0018230000000000, 0.0002304600000000, 0.0015130700000000 ] - [ 0.0014745800000000, 0.0005660600000000, 0.0008303100000000 ] - [ 0.0020016900000000, 0.0000502400000000, 0.0015910700000000 ] - [ 0.0021263400000000, 0.0000662000000000, 0.0015710900000000 ] - [ 0.0020016900000000, -0.0000502400000000, 0.0015910700000000 ] - [ 0.0021263400000000, -0.0000662000000000, 0.0015710900000000 ] - [ -0.0026673100000000, 0.0000000000000000, 0.0114496100000000 ] - [ -0.0023609400000000, 0.0000000000000000, -0.0013013400000000 ] - [ -0.0022248800000000, 0.0000000000000000, -0.0012297100000000 ] - [ -0.0021649000000000, 0.0000000000000000, -0.0013152700000000 ] - [ -0.0049321600000000, 0.0000000000000000, 0.0022610200000000 ] - [ -0.0019257300000000, 0.0000000000000000, -0.0012385300000000 ] - [ -0.0019039100000000, 0.0000000000000000, -0.0010399100000000 ] - [ -0.0019062600000000, 0.0000000000000000, -0.0010140000000000 ] - [ -0.0026585800000000, 0.0038367200000000, -0.0028335900000000 ] - [ 0.0007675800000000, 0.0015348200000000, -0.0009023900000000 ] - [ 0.0001208900000000, 0.0004848300000000, -0.0011160200000000 ] - [ 0.0003718200000000, 0.0007699100000000, -0.0006496700000000 ] - [ 0.0032932700000000, -0.0014299200000000, -0.0017685100000000 ] - [ -0.0010379300000000, 0.0016490000000000, -0.0001824300000000 ] - [ -0.0001554100000000, 0.0019170900000000, -0.0011830400000000 ] - [ -0.0003085900000000, 0.0016027000000000, -0.0012170000000000 ] - [ -0.0176748100000000, 0.0005252400000000, 0.0481562800000000 ] - [ 0.0006431100000000, 0.0016859600000000, 0.0020004100000000 ] - [ -0.0003487400000000, 0.0012074900000000, 0.0013585300000000 ] - [ -0.0000363300000000, 0.0012990800000000, 0.0011290600000000 ] - [ -0.0000290600000000, 0.0011839000000000, 0.0003474700000000 ] - [ -0.0005619700000000, 0.0012164300000000, -0.0000597000000000 ] - [ -0.0000379200000000, 0.0011556400000000, 0.0003636000000000 ] - [ -0.0002102300000000, 0.0010721900000000, 0.0003721900000000 ] - [ -0.0176748100000000, -0.0005252400000000, 0.0481562800000000 ] - [ 0.0006431100000000, -0.0016859600000000, 0.0020004100000000 ] - [ -0.0003487400000000, -0.0012074900000000, 0.0013585300000000 ] - [ -0.0000363300000000, -0.0012990800000000, 0.0011290600000000 ] - [ -0.0000290600000000, -0.0011839000000000, 0.0003474700000000 ] - [ -0.0005619700000000, -0.0012164300000000, -0.0000597000000000 ] - [ -0.0000379200000000, -0.0011556400000000, 0.0003636000000000 ] - [ -0.0002102300000000, -0.0010721900000000, 0.0003721900000000 ] - [ 0.0001208900000000, -0.0004848300000000, -0.0011160200000000 ] - [ 0.0003718200000000, -0.0007699100000000, -0.0006496700000000 ] - [ -0.0026585800000000, -0.0038367200000000, -0.0028335900000000 ] - [ 0.0007675800000000, -0.0015348200000000, -0.0009023900000000 ] - [ -0.0001554100000000, -0.0019170900000000, -0.0011830400000000 ] - [ -0.0003085900000000, -0.0016027000000000, -0.0012170000000000 ] - [ 0.0032932700000000, 0.0014299200000000, -0.0017685100000000 ] - [ -0.0010379300000000, -0.0016490000000000, -0.0001824300000000 ] - [ -0.0084112100000000, 0.0002328700000000, -0.0018880200000000 ] - [ -0.0060296000000000, 0.0011963300000000, -0.0035438500000000 ] - [ -0.0084112100000000, -0.0002328700000000, -0.0018880200000000 ] - [ -0.0060296000000000, -0.0011963300000000, -0.0035438500000000 ] - [ -0.0064413900000000, -0.0001142300000000, -0.0031354300000000 ] - [ -0.0076535900000000, -0.0018800400000000, -0.0029526900000000 ] - [ -0.0064413900000000, 0.0001142300000000, -0.0031354300000000 ] - [ -0.0076535900000000, 0.0018800400000000, -0.0029526900000000 ] - [ -0.1412012700000000, 0.0000000000000000, 0.1461216600000000 ] - [ 0.0075473300000000, 0.0000000000000000, 0.0031404900000000 ] - [ 0.0066825000000000, 0.0000000000000000, 0.0035236600000000 ] - [ 0.0070040100000000, 0.0000000000000000, 0.0030297500000000 ] - [ 0.0091035100000000, 0.0000000000000000, 0.0001974400000000 ] - [ 0.0072714800000000, 0.0000000000000000, 0.0021405200000000 ] - [ 0.0076111400000000, 0.0000000000000000, 0.0020201900000000 ] - [ 0.0073934900000000, 0.0000000000000000, 0.0020494500000000 ] - [ -0.0022506500000000, 0.0000417300000000, 0.0013866800000000 ] - [ -0.0043458600000000, -0.0016157100000000, 0.0012153200000000 ] - [ -0.0022506500000000, -0.0000417300000000, 0.0013866800000000 ] - [ -0.0043458600000000, 0.0016157100000000, 0.0012153200000000 ] - [ -0.0028919700000000, -0.0000300400000000, -0.0013364500000000 ] - [ -0.0026388900000000, -0.0000234700000000, -0.0008044700000000 ] - [ -0.0028919700000000, 0.0000300400000000, -0.0013364500000000 ] - [ -0.0026388900000000, 0.0000234700000000, -0.0008044700000000 ] - [ 0.0023130400000000, 0.0000000000000000, -0.0028798800000000 ] - [ 0.0021444000000000, 0.0000000000000000, -0.0009087700000000 ] - [ 0.0023916500000000, 0.0000000000000000, -0.0007034100000000 ] - [ 0.0022238200000000, 0.0000000000000000, -0.0007268100000000 ] - [ 0.0301112900000000, 0.0000000000000000, 0.2394208100000000 ] - [ 0.0030326500000000, 0.0000000000000000, 0.0008829500000000 ] - [ 0.0029649700000000, 0.0000000000000000, 0.0010103100000000 ] - [ 0.0026526300000000, 0.0000000000000000, 0.0004213500000000 ] - [ -0.0192069500000000, 0.0000000000000000, 0.0026650200000000 ] - [ 0.0049611800000000, 0.0000000000000000, -0.0108864200000000 ] - [ -0.0004387400000000, 0.0000000000000000, 0.0002595000000000 ] - [ -0.0007444500000000, 0.0000000000000000, 0.0001470000000000 ] - [ -0.0002177900000000, 0.0000000000000000, 0.0018447500000000 ] - [ -0.0006183100000000, 0.0000000000000000, 0.0019693400000000 ] - [ -0.0004143800000000, 0.0000000000000000, 0.0014237000000000 ] - [ -0.0004305000000000, 0.0000000000000000, 0.0012175800000000 ] - [ 0.0002841900000000, -0.0002638600000000, 0.0000737300000000 ] - [ 0.0006157100000000, 0.0001420900000000, -0.0004009600000000 ] - [ 0.0002841900000000, 0.0002638600000000, 0.0000737300000000 ] - [ 0.0006157100000000, -0.0001420900000000, -0.0004009600000000 ] - [ -0.0027700700000000, 0.0182303000000000, 0.0034926700000000 ] - [ 0.0004089100000000, -0.0000868500000000, -0.0011666100000000 ] - [ -0.0027700700000000, -0.0182303000000000, 0.0034926700000000 ] - [ 0.0004089100000000, 0.0000868500000000, -0.0011666100000000 ] - [ 0.0049024400000000, -0.0170914400000000, 0.0037981100000000 ] - [ 0.0060020200000000, -0.0000448800000000, 0.0003412600000000 ] - [ 0.0049024400000000, 0.0170914400000000, 0.0037981100000000 ] - [ 0.0060020200000000, 0.0000448800000000, 0.0003412600000000 ] - [ 0.0058032500000000, 0.0004115000000000, 0.0021139400000000 ] - [ 0.0060159900000000, 0.0000532900000000, 0.0017240400000000 ] - [ 0.0058032500000000, -0.0004115000000000, 0.0021139400000000 ] - [ 0.0060159900000000, -0.0000532900000000, 0.0017240400000000 ] - [ 0.0037506200000000, 0.0000000000000000, 0.0043012100000000 ] - [ -0.0149019300000000, 0.0000000000000000, 0.0031994300000000 ] - [ -0.0056250000000000, 0.0000000000000000, -0.0014846900000000 ] - [ -0.0059049700000000, 0.0000000000000000, -0.0013297400000000 ] - [ -0.0064202200000000, 0.0000000000000000, -0.0004030900000000 ] - [ -0.0015378800000000, 0.0000000000000000, 0.0087247500000000 ] - [ -0.0061744000000000, 0.0000000000000000, -0.0005688900000000 ] - [ -0.0062526800000000, 0.0000000000000000, -0.0007799300000000 ] - [ 0.1740739800000000, 0.0000000000000000, -0.5199199300000000 ] - [ -0.0048972600000000, 0.0000000000000000, -0.0007861600000000 ] - [ -0.0044417200000000, 0.0000000000000000, -0.0003563800000000 ] - [ -0.0047467500000000, 0.0000000000000000, -0.0004794800000000 ] - [ -0.0052511000000000, 0.0000000000000000, 0.0017744200000000 ] - [ -0.0043045600000000, 0.0000000000000000, 0.0005929800000000 ] - [ -0.0046961900000000, 0.0000000000000000, 0.0005131200000000 ] - [ -0.0044624200000000, 0.0000000000000000, 0.0005448300000000 ] - [ 0.0058226100000000, -0.0013448500000000, 0.0008531900000000 ] - [ 0.0041117000000000, -0.0002136600000000, 0.0007678300000000 ] - [ 0.0058226100000000, 0.0013448500000000, 0.0008531900000000 ] - [ 0.0041117000000000, 0.0002136600000000, 0.0007678300000000 ] - [ 0.0033461100000000, 0.0016048700000000, -0.0007341100000000 ] - [ 0.0064284900000000, 0.0014426600000000, 0.0021278800000000 ] - [ 0.0033461100000000, -0.0016048700000000, -0.0007341100000000 ] - [ 0.0064284900000000, -0.0014426600000000, 0.0021278800000000 ]- atom: 113 displacement: [ 0.0033726547266222, 0.0000000000000000, -0.0094140958193017 ] forces: - [ 0.0023040500000000, 0.0002170500000000, 0.0008238200000000 ] - [ 0.0026795700000000, 0.0005646500000000, 0.0015278000000000 ] - [ 0.0023040500000000, -0.0002170500000000, 0.0008238200000000 ] - [ 0.0026795700000000, -0.0005646500000000, 0.0015278000000000 ] - [ 0.0021353400000000, -0.0000456800000000, 0.0007835800000000 ] - [ 0.0020166800000000, -0.0000701400000000, 0.0008005600000000 ] - [ 0.0021353400000000, 0.0000456800000000, 0.0007835800000000 ] - [ 0.0020166800000000, 0.0000701400000000, 0.0008005600000000 ] - [ -0.0014590100000000, 0.0000000000000000, -0.0135573100000000 ] - [ -0.0018089100000000, 0.0000000000000000, -0.0010701900000000 ] - [ -0.0019307000000000, 0.0000000000000000, -0.0011443000000000 ] - [ -0.0019978200000000, 0.0000000000000000, -0.0010537900000000 ] - [ 0.0008338200000000, 0.0000000000000000, -0.0046775800000000 ] - [ -0.0022336500000000, 0.0000000000000000, -0.0011368400000000 ] - [ -0.0022478800000000, 0.0000000000000000, -0.0013332800000000 ] - [ -0.0022502700000000, 0.0000000000000000, -0.0013672900000000 ] - [ 0.0027747800000000, -0.0014109600000000, 0.0012860100000000 ] - [ -0.0005836600000000, 0.0008554700000000, -0.0006223600000000 ] - [ 0.0000607900000000, 0.0018891400000000, -0.0003995200000000 ] - [ -0.0001949200000000, 0.0016102400000000, -0.0008739400000000 ] - [ -0.0031550900000000, 0.0038304800000000, 0.0002412600000000 ] - [ 0.0012231900000000, 0.0007201300000000, -0.0013379300000000 ] - [ 0.0003310400000000, 0.0004674400000000, -0.0003428100000000 ] - [ 0.0004975000000000, 0.0007552000000000, -0.0003046100000000 ] - [ 0.0169923800000000, 0.0018922900000000, -0.0468125800000000 ] - [ -0.0007995000000000, 0.0007284700000000, -0.0004660000000000 ] - [ 0.0001457100000000, 0.0010832300000000, 0.0001494800000000 ] - [ -0.0001257200000000, 0.0011105900000000, 0.0003983000000000 ] - [ -0.0001364700000000, 0.0012140500000000, 0.0011774400000000 ] - [ 0.0003974100000000, 0.0011726300000000, 0.0015892800000000 ] - [ -0.0001329200000000, 0.0012427900000000, 0.0011605300000000 ] - [ 0.0000417900000000, 0.0013226700000000, 0.0011542200000000 ] - [ 0.0169923800000000, -0.0018922900000000, -0.0468125800000000 ] - [ -0.0007995000000000, -0.0007284700000000, -0.0004660000000000 ] - [ 0.0001457100000000, -0.0010832300000000, 0.0001494800000000 ] - [ -0.0001257200000000, -0.0011105900000000, 0.0003983000000000 ] - [ -0.0001364700000000, -0.0012140500000000, 0.0011774400000000 ] - [ 0.0003974100000000, -0.0011726300000000, 0.0015892800000000 ] - [ -0.0001329200000000, -0.0012427900000000, 0.0011605300000000 ] - [ 0.0000417900000000, -0.0013226700000000, 0.0011542200000000 ] - [ 0.0000607900000000, -0.0018891400000000, -0.0003995200000000 ] - [ -0.0001949200000000, -0.0016102400000000, -0.0008739400000000 ] - [ 0.0027747800000000, 0.0014109600000000, 0.0012860100000000 ] - [ -0.0005836600000000, -0.0008554700000000, -0.0006223600000000 ] - [ 0.0003310400000000, -0.0004674400000000, -0.0003428100000000 ] - [ 0.0004975000000000, -0.0007552000000000, -0.0003046100000000 ] - [ -0.0031550900000000, -0.0038304800000000, 0.0002412600000000 ] - [ 0.0012231900000000, -0.0007201300000000, -0.0013379300000000 ] - [ -0.0061765100000000, -0.0002384600000000, -0.0031767600000000 ] - [ -0.0085248500000000, -0.0011833700000000, -0.0015572400000000 ] - [ -0.0061765100000000, 0.0002384600000000, -0.0031767600000000 ] - [ -0.0085248500000000, 0.0011833700000000, -0.0015572400000000 ] - [ -0.0081111800000000, 0.0001148700000000, -0.0019676300000000 ] - [ -0.0069126900000000, 0.0018960000000000, -0.0021444900000000 ] - [ -0.0081111800000000, -0.0001148700000000, -0.0019676300000000 ] - [ -0.0069126900000000, -0.0018960000000000, -0.0021444900000000 ] - [ 0.1469591600000000, 0.0000000000000000, -0.1357727000000000 ] - [ 0.0070236700000000, 0.0000000000000000, 0.0019592700000000 ] - [ 0.0078570400000000, 0.0000000000000000, 0.0015896500000000 ] - [ 0.0075309200000000, 0.0000000000000000, 0.0020808100000000 ] - [ 0.0054262200000000, 0.0000000000000000, 0.0049280900000000 ] - [ 0.0072764200000000, 0.0000000000000000, 0.0029538400000000 ] - [ 0.0069433200000000, 0.0000000000000000, 0.0030739200000000 ] - [ 0.0071516300000000, 0.0000000000000000, 0.0030494500000000 ] - [ -0.0027597000000000, -0.0000459100000000, -0.0012314400000000 ] - [ -0.0006702800000000, 0.0016185500000000, -0.0010511100000000 ] - [ -0.0027597000000000, 0.0000459100000000, -0.0012314400000000 ] - [ -0.0006702800000000, -0.0016185500000000, -0.0010511100000000 ] - [ -0.0021150800000000, 0.0000312600000000, 0.0015169200000000 ] - [ -0.0023658300000000, 0.0000255400000000, 0.0009885500000000 ] - [ -0.0021150800000000, -0.0000312600000000, 0.0015169200000000 ] - [ -0.0023658300000000, -0.0000255400000000, 0.0009885500000000 ] - [ 0.0026909400000000, 0.0000000000000000, 0.0026630000000000 ] - [ 0.0028662600000000, 0.0000000000000000, 0.0007571100000000 ] - [ 0.0026074300000000, 0.0000000000000000, 0.0005163700000000 ] - [ 0.0027758600000000, 0.0000000000000000, 0.0005347800000000 ] - [ -0.0292272700000000, 0.0000000000000000, -0.2514435400000000 ] - [ 0.0019741400000000, 0.0000000000000000, -0.0010839700000000 ] - [ 0.0020312500000000, 0.0000000000000000, -0.0012314800000000 ] - [ 0.0023418900000000, 0.0000000000000000, -0.0006248000000000 ] - [ 0.0185115600000000, 0.0000000000000000, -0.0009865000000000 ] - [ -0.0058336100000000, 0.0000000000000000, 0.0124852300000000 ] - [ -0.0004569000000000, 0.0000000000000000, 0.0014267100000000 ] - [ -0.0000986700000000, 0.0000000000000000, 0.0015093700000000 ] - [ -0.0006265700000000, 0.0000000000000000, -0.0001951800000000 ] - [ -0.0002412800000000, 0.0000000000000000, -0.0003318900000000 ] - [ -0.0004449500000000, 0.0000000000000000, 0.0002284400000000 ] - [ -0.0004306400000000, 0.0000000000000000, 0.0004311200000000 ] - [ 0.0005829700000000, 0.0002611500000000, -0.0017220900000000 ] - [ 0.0002553300000000, -0.0001380800000000, -0.0012609600000000 ] - [ 0.0005829700000000, -0.0002611500000000, -0.0017220900000000 ] - [ 0.0002553300000000, 0.0001380800000000, -0.0012609600000000 ] - [ 0.0036581600000000, -0.0184245300000000, -0.0050913700000000 ] - [ 0.0004621900000000, 0.0000872600000000, -0.0004668900000000 ] - [ 0.0036581600000000, 0.0184245300000000, -0.0050913700000000 ] - [ 0.0004621900000000, -0.0000872600000000, -0.0004668900000000 ] - [ 0.0070125300000000, 0.0169117400000000, -0.0018065800000000 ] - [ 0.0058358000000000, 0.0000630400000000, 0.0016960600000000 ] - [ 0.0070125300000000, -0.0169117400000000, -0.0018065800000000 ] - [ 0.0058358000000000, -0.0000630400000000, 0.0016960600000000 ] - [ 0.0060590700000000, -0.0004223600000000, -0.0000708600000000 ] - [ 0.0058582900000000, -0.0000579000000000, 0.0003297600000000 ] - [ 0.0060590700000000, 0.0004223600000000, -0.0000708600000000 ] - [ 0.0058582900000000, 0.0000579000000000, 0.0003297600000000 ] - [ -0.0155599500000000, 0.0000000000000000, -0.0064109800000000 ] - [ 0.0029749700000000, 0.0000000000000000, -0.0051916400000000 ] - [ -0.0062331400000000, 0.0000000000000000, -0.0006093100000000 ] - [ -0.0059713700000000, 0.0000000000000000, -0.0006908200000000 ] - [ -0.0054284500000000, 0.0000000000000000, -0.0015970900000000 ] - [ -0.0103746900000000, 0.0000000000000000, -0.0108088100000000 ] - [ -0.0056537500000000, 0.0000000000000000, -0.0014516200000000 ] - [ -0.0056019700000000, 0.0000000000000000, -0.0012783000000000 ] - [ -0.1695856900000000, 0.0000000000000000, 0.5268075600000000 ] - [ -0.0044801500000000, 0.0000000000000000, 0.0007757500000000 ] - [ -0.0048840400000000, 0.0000000000000000, 0.0003634700000000 ] - [ -0.0046077400000000, 0.0000000000000000, 0.0004593100000000 ] - [ -0.0041042400000000, 0.0000000000000000, -0.0017806700000000 ] - [ -0.0050664500000000, 0.0000000000000000, -0.0006059900000000 ] - [ -0.0046739400000000, 0.0000000000000000, -0.0005198800000000 ] - [ -0.0048974500000000, 0.0000000000000000, -0.0005530000000000 ] - [ 0.0035569200000000, 0.0013111200000000, -0.0008540900000000 ] - [ 0.0052505100000000, 0.0002167900000000, -0.0007662200000000 ] - [ 0.0035569200000000, -0.0013111200000000, -0.0008540900000000 ] - [ 0.0052505100000000, -0.0002167900000000, -0.0007662200000000 ] - [ 0.0060219600000000, -0.0016064300000000, 0.0007665600000000 ] - [ 0.0029277600000000, -0.0014399500000000, -0.0021048800000000 ] - [ 0.0060219600000000, 0.0016064300000000, 0.0007665600000000 ] - [ 0.0029277600000000, 0.0014399500000000, -0.0021048800000000 ]