# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f8058b8-051c-4432-b4e8-394256cc5c4a/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 Ba3TiS5 / I4/mcm (140) / materials id 9668](https://mdr.nims.go.jp/datasets/c698c077-fd76-4eda-a222-dd1d11b04e3d) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.181458950000000, 4.181458950000000, 6.905835785000000 ] # a - [ 4.181458950000000, -4.181458950000000, 6.905835785000000 ] # b - [ 4.181458950000000, 4.181458950000000, -6.905835785000000 ] # c points: - symbol: S # 1 coordinates: [ 0.997980450000000, 0.497980450000000, 0.800414880000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.302434430000000, 0.802434430000000, 0.800414880000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.002019550000000, 0.502019550000000, 0.199585120000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.802434430000000, 0.002019550000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.502019550000000, 0.302434430000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.197565570000000, 0.997980450000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.497980450000000, 0.697565570000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.697565570000000, 0.197565570000000, 0.199585120000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Ti # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ba # 13 coordinates: [ 0.339600090000000, 0.839600090000000, 0.179200180000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.160399910000000, 0.339600090000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.839600090000000, 0.660399910000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.660399910000000, 0.160399910000000, 0.820799820000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.119575489315757, 0.072402532519820 ] # a* - [ 0.119575489315757, 0.000000000000000, 0.072402532519820 ] # b* - [ 0.119575489315757, 0.119575489315757, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.362917899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.362917899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.811671570000000 ] # c points: - symbol: S # 1 coordinates: [ 0.150207440000000, 0.650207440000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.650207440000000, 0.150207440000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.349792560000000, 0.849792560000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.849792560000000, 0.650207440000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.150207440000000, 0.349792560000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.650207440000000, 0.849792560000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.349792560000000, 0.150207440000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.849792560000000, 0.349792560000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.650207440000000, 0.150207440000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.150207440000000, 0.650207440000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 13 coordinates: [ 0.849792560000000, 0.349792560000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 14 coordinates: [ 0.349792560000000, 0.150207440000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 15 coordinates: [ 0.650207440000000, 0.849792560000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 16 coordinates: [ 0.150207440000000, 0.349792560000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 17 coordinates: [ 0.849792560000000, 0.650207440000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 18 coordinates: [ 0.349792560000000, 0.849792560000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ba # 25 coordinates: [ 0.339600090000000, 0.839600090000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.839600090000000, 0.660399910000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.160399910000000, 0.339600090000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.660399910000000, 0.160399910000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.839600090000000, 0.339600090000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.339600090000000, 0.160399910000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 33 coordinates: [ 0.660399910000000, 0.839600090000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 34 coordinates: [ 0.160399910000000, 0.660399910000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30supercell: lattice: - [ 16.725835799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.725835799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.811671570000000 ] # c points: - symbol: S # 1 coordinates: [ 0.075103720000000, 0.325103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.575103720000000, 0.325103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.075103720000000, 0.825103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.575103720000000, 0.825103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.325103720000000, 0.075103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.825103720000000, 0.075103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.325103720000000, 0.575103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.825103720000000, 0.575103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.174896280000000, 0.424896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.674896280000000, 0.424896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.174896280000000, 0.924896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.674896280000000, 0.924896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.424896280000000, 0.325103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.924896280000000, 0.325103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.424896280000000, 0.825103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.924896280000000, 0.825103720000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.075103720000000, 0.174896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.575103720000000, 0.174896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.075103720000000, 0.674896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.575103720000000, 0.674896280000000, 0.152226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.325103720000000, 0.424896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.825103720000000, 0.424896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.325103720000000, 0.924896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.825103720000000, 0.924896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.174896280000000, 0.075103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.674896280000000, 0.075103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.174896280000000, 0.575103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.674896280000000, 0.575103720000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.424896280000000, 0.174896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.924896280000000, 0.174896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.424896280000000, 0.674896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.924896280000000, 0.674896280000000, 0.347773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.325103720000000, 0.075103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.825103720000000, 0.075103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.325103720000000, 0.575103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.825103720000000, 0.575103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.075103720000000, 0.325103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 46 coordinates: [ 0.575103720000000, 0.325103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 47 coordinates: [ 0.075103720000000, 0.825103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 48 coordinates: [ 0.575103720000000, 0.825103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 49 coordinates: [ 0.424896280000000, 0.174896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 50 coordinates: [ 0.924896280000000, 0.174896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 51 coordinates: [ 0.424896280000000, 0.674896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 52 coordinates: [ 0.924896280000000, 0.674896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 53 coordinates: [ 0.174896280000000, 0.075103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 54 coordinates: [ 0.674896280000000, 0.075103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 55 coordinates: [ 0.174896280000000, 0.575103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 56 coordinates: [ 0.674896280000000, 0.575103720000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 57 coordinates: [ 0.325103720000000, 0.424896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 58 coordinates: [ 0.825103720000000, 0.424896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 59 coordinates: [ 0.325103720000000, 0.924896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 60 coordinates: [ 0.825103720000000, 0.924896280000000, 0.652226990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 61 coordinates: [ 0.075103720000000, 0.174896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 62 coordinates: [ 0.575103720000000, 0.174896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 63 coordinates: [ 0.075103720000000, 0.674896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 64 coordinates: [ 0.575103720000000, 0.674896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 65 coordinates: [ 0.424896280000000, 0.325103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 66 coordinates: [ 0.924896280000000, 0.325103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 67 coordinates: [ 0.424896280000000, 0.825103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 68 coordinates: [ 0.924896280000000, 0.825103720000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 69 coordinates: [ 0.174896280000000, 0.424896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 70 coordinates: [ 0.674896280000000, 0.424896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 71 coordinates: [ 0.174896280000000, 0.924896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 72 coordinates: [ 0.674896280000000, 0.924896280000000, 0.847773010000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Ti # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ba # 97 coordinates: [ 0.169800045000000, 0.419800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.669800045000000, 0.419800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.169800045000000, 0.919800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.669800045000000, 0.919800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.419800045000000, 0.330199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.919800045000000, 0.330199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.419800045000000, 0.830199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.919800045000000, 0.830199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.080199955000000, 0.169800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.580199955000000, 0.169800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.080199955000000, 0.669800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.580199955000000, 0.669800045000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.330199955000000, 0.080199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.830199955000000, 0.080199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.330199955000000, 0.580199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.830199955000000, 0.580199955000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 121 coordinates: [ 0.419800045000000, 0.169800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 122 coordinates: [ 0.919800045000000, 0.169800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 123 coordinates: [ 0.419800045000000, 0.669800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 124 coordinates: [ 0.919800045000000, 0.669800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 125 coordinates: [ 0.169800045000000, 0.080199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 126 coordinates: [ 0.669800045000000, 0.080199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 127 coordinates: [ 0.169800045000000, 0.580199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 128 coordinates: [ 0.669800045000000, 0.580199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 129 coordinates: [ 0.330199955000000, 0.419800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 130 coordinates: [ 0.830199955000000, 0.419800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 131 coordinates: [ 0.330199955000000, 0.919800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 132 coordinates: [ 0.830199955000000, 0.919800045000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 133 coordinates: [ 0.080199955000000, 0.330199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 134 coordinates: [ 0.580199955000000, 0.330199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 135 coordinates: [ 0.080199955000000, 0.830199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 136 coordinates: [ 0.580199955000000, 0.830199955000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 117displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0651961300000000, -0.0461980700000000, -0.0437873300000000 ] - [ 0.0005470000000000, 0.0001210300000000, 0.0001415500000000 ] - [ -0.0001775100000000, 0.0001086500000000, -0.0000907900000000 ] - [ 0.0002162000000000, 0.0001278300000000, 0.0000654300000000 ] - [ -0.0000092800000000, -0.0004485900000000, -0.0002288000000000 ] - [ 0.0006007500000000, 0.0006248000000000, 0.0001631100000000 ] - [ 0.0005973100000000, 0.0006215500000000, -0.0004541100000000 ] - [ -0.0000111200000000, -0.0003162000000000, 0.0001068300000000 ] - [ 0.0010567600000000, 0.0021052800000000, -0.0029293300000000 ] - [ 0.0004197100000000, -0.0000496300000000, 0.0001051400000000 ] - [ -0.0004283300000000, -0.0000510800000000, -0.0002406800000000 ] - [ 0.0002607500000000, 0.0001986900000000, 0.0001472300000000 ] - [ 0.0007046400000000, -0.0000243400000000, -0.0000833400000000 ] - [ 0.0034487100000000, -0.0022314200000000, 0.0049320600000000 ] - [ 0.0000846000000000, 0.0000471200000000, -0.0000127900000000 ] - [ -0.0001586800000000, 0.0002244900000000, -0.0000856500000000 ] - [ -0.0076505400000000, 0.0022297000000000, 0.0024501700000000 ] - [ 0.0004880500000000, -0.0002406800000000, -0.0002506400000000 ] - [ -0.0003002400000000, 0.0000386800000000, 0.0000480400000000 ] - [ 0.0002279500000000, -0.0000456700000000, -0.0000522800000000 ] - [ 0.0009564900000000, 0.0007129600000000, -0.0001790700000000 ] - [ 0.0009572900000000, -0.0009336800000000, 0.0002128700000000 ] - [ 0.0000689800000000, -0.0001087300000000, -0.0000036900000000 ] - [ 0.0000677600000000, 0.0002713300000000, -0.0000807600000000 ] - [ -0.0002855600000000, -0.0007036600000000, -0.0004680300000000 ] - [ 0.0003573500000000, 0.0001083000000000, -0.0000571400000000 ] - [ -0.0002786000000000, 0.0009317600000000, 0.0000116300000000 ] - [ 0.0003595700000000, -0.0002719700000000, -0.0002375700000000 ] - [ 0.0006329100000000, -0.0000813200000000, -0.0000607800000000 ] - [ 0.0048551900000000, 0.0059590000000000, -0.0021310300000000 ] - [ 0.0002543400000000, 0.0002200900000000, -0.0000806700000000 ] - [ -0.0001381000000000, -0.0000667800000000, -0.0000519600000000 ] - [ -0.0001277700000000, 0.0005269700000000, 0.0002999800000000 ] - [ 0.0002434200000000, -0.0000240200000000, -0.0000045200000000 ] - [ -0.0007100400000000, -0.0005620800000000, 0.0004123900000000 ] - [ 0.0004257500000000, -0.0000159800000000, -0.0000489400000000 ] - [ -0.0007405200000000, 0.0000142200000000, -0.0004101100000000 ] - [ 0.0003439900000000, -0.0000251800000000, -0.0000014700000000 ] - [ -0.0015358200000000, -0.0005908100000000, -0.0002927100000000 ] - [ 0.0005708700000000, 0.0002007300000000, 0.0000905800000000 ] - [ -0.0000026400000000, 0.0000053400000000, 0.0001290300000000 ] - [ 0.0002157000000000, 0.0002264700000000, 0.0002571600000000 ] - [ 0.0002035700000000, 0.0002152100000000, 0.0001549700000000 ] - [ 0.0000101700000000, -0.0000849300000000, 0.0000805500000000 ] - [ -0.0011641700000000, -0.0006788900000000, 0.0011682400000000 ] - [ 0.0003979200000000, 0.0000882100000000, -0.0001117500000000 ] - [ -0.0000892200000000, 0.0000956000000000, 0.0000141600000000 ] - [ 0.0001690000000000, 0.0000957100000000, -0.0000718600000000 ] - [ 0.0005049200000000, 0.0000026500000000, 0.0003817000000000 ] - [ -0.0006489100000000, -0.0001315500000000, -0.0007536300000000 ] - [ 0.0001674800000000, 0.0001322000000000, 0.0001013700000000 ] - [ -0.0001255400000000, -0.0000067600000000, -0.0000112600000000 ] - [ 0.0000162500000000, -0.0002634600000000, 0.0002529800000000 ] - [ 0.0001729700000000, 0.0000571000000000, -0.0000830500000000 ] - [ 0.0000215100000000, 0.0006752000000000, 0.0006084800000000 ] - [ 0.0001729400000000, -0.0000988900000000, 0.0000886500000000 ] - [ 0.0004406400000000, 0.0002681800000000, 0.0006909900000000 ] - [ 0.0004530200000000, -0.0006842400000000, -0.0005909900000000 ] - [ 0.0000191800000000, -0.0000482600000000, 0.0000452100000000 ] - [ 0.0000284000000000, 0.0000993600000000, -0.0000768700000000 ] - [ -0.0001243500000000, -0.0001557300000000, 0.0003151900000000 ] - [ 0.0003615300000000, -0.0001647300000000, 0.0002404000000000 ] - [ -0.0002153700000000, 0.0000828400000000, 0.0000093800000000 ] - [ 0.0001835100000000, -0.0000476700000000, 0.0000581500000000 ] - [ 0.0001047500000000, -0.0000938500000000, 0.0000308200000000 ] - [ -0.0003924900000000, 0.0001549200000000, 0.0005362700000000 ] - [ 0.0000579700000000, 0.0000490400000000, 0.0000030300000000 ] - [ -0.0001602600000000, 0.0001729700000000, 0.0001580000000000 ] - [ -0.0003091100000000, -0.0001891800000000, 0.0001920200000000 ] - [ 0.0001935100000000, -0.0000231000000000, 0.0000540000000000 ] - [ -0.0002147900000000, -0.0000126400000000, 0.0002103000000000 ] - [ 0.0001106300000000, 0.0000546400000000, -0.0000178500000000 ] - [ 0.0032614400000000, -0.0019827900000000, 0.0033847900000000 ] - [ 0.0010648000000000, 0.0000474100000000, -0.0003819800000000 ] - [ -0.0000312400000000, 0.0002661900000000, 0.0000504400000000 ] - [ 0.0000748200000000, 0.0000503900000000, -0.0000491800000000 ] - [ -0.0006587700000000, -0.0005079600000000, -0.0001876300000000 ] - [ 0.0008296200000000, 0.0001533600000000, 0.0004911800000000 ] - [ -0.0001054700000000, 0.0002103000000000, -0.0000330500000000 ] - [ 0.0001076500000000, 0.0000232100000000, 0.0000530700000000 ] - [ 0.0001124600000000, 0.0002831400000000, 0.0003106400000000 ] - [ -0.0004722600000000, -0.0004464100000000, 0.0003002300000000 ] - [ -0.0007500200000000, -0.0014200200000000, -0.0001276100000000 ] - [ -0.0006902900000000, 0.0006227800000000, -0.0004484700000000 ] - [ 0.0470990200000000, 0.0337687800000000, 0.0335538700000000 ] - [ -0.0006373200000000, 0.0000638300000000, 0.0000586700000000 ] - [ 0.0002358400000000, -0.0001074800000000, 0.0000491800000000 ] - [ -0.0002708200000000, -0.0001113700000000, 0.0000962200000000 ] - [ 0.0009053500000000, 0.0006774600000000, -0.0005198300000000 ] - [ -0.0004031800000000, -0.0001671100000000, -0.0002729800000000 ] - [ 0.0001279800000000, -0.0001171300000000, -0.0000405000000000 ] - [ -0.0001773500000000, -0.0000694400000000, -0.0000534400000000 ] - [ -0.0000297100000000, 0.0001306600000000, -0.0002684300000000 ] - [ -0.0001202100000000, -0.0001081800000000, -0.0000498700000000 ] - [ 0.0001247700000000, -0.0000549200000000, -0.0005521800000000 ] - [ -0.0002187900000000, 0.0001273200000000, 0.0000828300000000 ] - [ 0.0047246600000000, 0.0036332200000000, 0.0047650200000000 ] - [ -0.0006207000000000, 0.0001093600000000, 0.0001136600000000 ] - [ 0.0002629300000000, 0.0000172400000000, -0.0000387100000000 ] - [ -0.0002833500000000, -0.0001629200000000, 0.0000738500000000 ] - [ -0.0011157900000000, -0.0001601000000000, -0.0002038000000000 ] - [ 0.0046539500000000, 0.0022331100000000, -0.0009300400000000 ] - [ -0.0001450800000000, -0.0000114100000000, -0.0000262600000000 ] - [ 0.0000940900000000, -0.0001608700000000, 0.0000628900000000 ] - [ 0.0029676600000000, 0.0020356900000000, -0.0003854600000000 ] - [ -0.0005839500000000, -0.0000152500000000, 0.0000159000000000 ] - [ 0.0004212900000000, -0.0003551800000000, -0.0000689800000000 ] - [ -0.0002755600000000, -0.0000022900000000, 0.0000480100000000 ] - [ -0.0004146000000000, 0.0008592100000000, 0.0000020800000000 ] - [ -0.0006413900000000, -0.0009689100000000, 0.0012222700000000 ] - [ -0.0005045000000000, -0.0005993100000000, -0.0001661700000000 ] - [ 0.0002150300000000, 0.0001888100000000, 0.0001377500000000 ] - [ 0.0006201000000000, -0.0014122900000000, 0.0000231200000000 ] - [ -0.0003281500000000, 0.0000854300000000, 0.0000276100000000 ] - [ 0.0030727500000000, 0.0007045000000000, 0.0012476300000000 ] - [ -0.0007309000000000, -0.0001176100000000, 0.0000852300000000 ] - [ -0.0003781800000000, 0.0012248900000000, 0.0015746600000000 ] - [ -0.0016820900000000, 0.0000514900000000, -0.0000367000000000 ] - [ 0.0000702300000000, -0.0003654400000000, 0.0000549500000000 ] - [ -0.0000853200000000, -0.0000006900000000, 0.0000198600000000 ] - [ -0.0001432400000000, 0.0000481100000000, 0.0001436200000000 ] - [ -0.0003014000000000, -0.0007722000000000, -0.0012038200000000 ] - [ -0.0002867400000000, -0.0002440900000000, 0.0001292700000000 ] - [ 0.0000800100000000, 0.0001518000000000, -0.0000930000000000 ] - [ 0.0006554800000000, -0.0004897500000000, -0.0007244200000000 ] - [ -0.0004384800000000, -0.0000371500000000, -0.0000742000000000 ] - [ 0.0005266400000000, -0.0003608900000000, 0.0003039200000000 ] - [ -0.0003222700000000, 0.0001117400000000, -0.0000726600000000 ] - [ -0.0003505200000000, 0.0002324300000000, 0.0003952500000000 ] - [ -0.0005862500000000, 0.0007399500000000, -0.0011006400000000 ] - [ -0.0000166300000000, -0.0000537600000000, 0.0000544900000000 ] - [ 0.0000096600000000, -0.0002567400000000, -0.0001036200000000 ] - [ 0.0013397900000000, 0.0008436900000000, -0.0004029200000000 ] - [ -0.0005186100000000, 0.0000789200000000, 0.0000185500000000 ] - [ 0.0002804800000000, -0.0001463600000000, -0.0000177600000000 ] - [ -0.0002161200000000, -0.0000808000000000, -0.0000420500000000 ] - [ 0.0001496900000000, 0.0001707700000000, -0.0007852300000000 ] - [ -0.0001554900000000, -0.0000131300000000, 0.0000466600000000 ] - [ 0.0000256400000000, -0.0002272900000000, -0.0000451500000000 ] - [ -0.0000537600000000, -0.0000124700000000, -0.0000174900000000 ] - [ 0.0002239900000000, -0.0000569800000000, -0.0000722900000000 ] - [ -0.0001805600000000, 0.0000532600000000, -0.0000343100000000 ] - [ 0.0004212400000000, 0.0000066100000000, -0.0002380500000000 ] - [ -0.0003908300000000, -0.0000234500000000, -0.0000550700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0656732900000000, 0.0471707700000000, 0.0446881000000000 ] - [ -0.0004973400000000, -0.0000726400000000, -0.0001147600000000 ] - [ 0.0002106800000000, -0.0000744200000000, 0.0001008200000000 ] - [ -0.0001808900000000, -0.0000931700000000, -0.0000545200000000 ] - [ 0.0000513700000000, 0.0004825800000000, 0.0002085800000000 ] - [ -0.0005565800000000, -0.0005807800000000, -0.0001835700000000 ] - [ -0.0005586200000000, -0.0005829200000000, 0.0004392700000000 ] - [ 0.0000521800000000, 0.0003567400000000, -0.0001230300000000 ] - [ -0.0011038000000000, -0.0021356600000000, 0.0028970000000000 ] - [ -0.0004594300000000, 0.0000088300000000, -0.0001229900000000 ] - [ 0.0003839400000000, 0.0000077600000000, 0.0002195000000000 ] - [ -0.0003018700000000, -0.0002407600000000, -0.0001672800000000 ] - [ -0.0007458500000000, 0.0000734800000000, 0.0000563600000000 ] - [ -0.0034999200000000, 0.0022614800000000, -0.0049741600000000 ] - [ -0.0001190500000000, -0.0000118700000000, 0.0000012700000000 ] - [ 0.0001272700000000, -0.0001935200000000, 0.0000774200000000 ] - [ 0.0077423600000000, -0.0022626300000000, -0.0024601500000000 ] - [ -0.0004387100000000, 0.0001918500000000, 0.0002231100000000 ] - [ 0.0003314800000000, -0.0000724400000000, -0.0000568900000000 ] - [ -0.0001929600000000, 0.0000118000000000, 0.0000416700000000 ] - [ -0.0009107900000000, -0.0007397700000000, 0.0001902300000000 ] - [ -0.0009119900000000, 0.0008913600000000, -0.0001948200000000 ] - [ -0.0000268300000000, 0.0000663300000000, 0.0000230000000000 ] - [ -0.0000256300000000, -0.0003129400000000, 0.0000998800000000 ] - [ 0.0002382500000000, 0.0007451100000000, 0.0004905500000000 ] - [ -0.0003994500000000, -0.0000657700000000, 0.0000767500000000 ] - [ 0.0002407200000000, -0.0008908000000000, 0.0000003200000000 ] - [ -0.0003978200000000, 0.0003112300000000, 0.0002534800000000 ] - [ -0.0006763400000000, 0.0000326400000000, 0.0000885300000000 ] - [ -0.0049203300000000, -0.0060392400000000, 0.0021578600000000 ] - [ -0.0002881300000000, -0.0002540400000000, 0.0000907800000000 ] - [ 0.0001057800000000, 0.0000334900000000, 0.0000594900000000 ] - [ 0.0001288900000000, -0.0005225500000000, -0.0002979000000000 ] - [ -0.0002415100000000, 0.0000232800000000, 0.0000049000000000 ] - [ 0.0007049000000000, 0.0005593100000000, -0.0004093300000000 ] - [ -0.0004237200000000, 0.0000153100000000, 0.0000488100000000 ] - [ 0.0007411900000000, -0.0000105100000000, 0.0004098700000000 ] - [ -0.0003443500000000, 0.0000251800000000, 0.0000006900000000 ] - [ 0.0015315000000000, 0.0005807500000000, 0.0002847500000000 ] - [ -0.0005660400000000, -0.0001988000000000, -0.0000900400000000 ] - [ 0.0000375700000000, 0.0000297100000000, -0.0001169700000000 ] - [ -0.0001661600000000, -0.0001781700000000, -0.0002291500000000 ] - [ -0.0001673800000000, -0.0001793200000000, -0.0001423000000000 ] - [ 0.0000398500000000, 0.0001347000000000, -0.0000514600000000 ] - [ 0.0012067600000000, 0.0007223900000000, -0.0012014500000000 ] - [ -0.0003532100000000, -0.0000439900000000, 0.0000908400000000 ] - [ 0.0001400600000000, -0.0000439300000000, -0.0000447100000000 ] - [ -0.0001291000000000, -0.0000570400000000, 0.0000558700000000 ] - [ -0.0005476800000000, -0.0000453200000000, -0.0004015800000000 ] - [ 0.0006054800000000, 0.0000854000000000, 0.0007269200000000 ] - [ -0.0002060600000000, -0.0001713300000000, -0.0001176600000000 ] - [ 0.0000722700000000, -0.0000457300000000, -0.0000209700000000 ] - [ -0.0000585800000000, 0.0003050600000000, -0.0002717900000000 ] - [ -0.0002193600000000, -0.0000103000000000, 0.0000574200000000 ] - [ -0.0000571000000000, -0.0006349000000000, -0.0006164700000000 ] - [ -0.0002194800000000, 0.0001461300000000, -0.0001142600000000 ] - [ -0.0004046800000000, -0.0003039700000000, -0.0007012500000000 ] - [ -0.0004038000000000, 0.0006365800000000, 0.0005623800000000 ] - [ 0.0000165700000000, 0.0000119400000000, -0.0000578400000000 ] - [ 0.0000190900000000, -0.0001467000000000, 0.0000510300000000 ] - [ 0.0001675100000000, 0.0001106500000000, -0.0002923600000000 ] - [ -0.0003173900000000, 0.0001210000000000, -0.0002192200000000 ] - [ 0.0002673400000000, -0.0001354600000000, 0.0000235900000000 ] - [ -0.0001437500000000, 0.0000090700000000, -0.0000421700000000 ] - [ -0.0001473300000000, 0.0001353900000000, -0.0000112200000000 ] - [ 0.0003484600000000, -0.0001109700000000, -0.0005137300000000 ] - [ -0.0000972700000000, -0.0000092400000000, 0.0000139000000000 ] - [ 0.0001079600000000, -0.0001207200000000, -0.0001262200000000 ] - [ 0.0002716600000000, 0.0001521600000000, -0.0001792200000000 ] - [ -0.0002410200000000, -0.0000247400000000, -0.0000269300000000 ] - [ 0.0001776500000000, -0.0000234700000000, -0.0001975400000000 ] - [ -0.0001561900000000, -0.0001016600000000, 0.0000436800000000 ] - [ -0.0032441200000000, 0.0019671000000000, -0.0033592300000000 ] - [ -0.0010612200000000, -0.0000448400000000, 0.0003810800000000 ] - [ 0.0000313600000000, -0.0002639600000000, -0.0000503800000000 ] - [ -0.0000745400000000, -0.0000513400000000, 0.0000494500000000 ] - [ 0.0006563700000000, 0.0005049800000000, 0.0001829800000000 ] - [ -0.0008267300000000, -0.0001526700000000, -0.0004898800000000 ] - [ 0.0001039300000000, -0.0002089400000000, 0.0000329900000000 ] - [ -0.0001066600000000, -0.0000226700000000, -0.0000531500000000 ] - [ -0.0001092300000000, -0.0002806600000000, -0.0003139100000000 ] - [ 0.0004720200000000, 0.0004459100000000, -0.0002983200000000 ] - [ 0.0007511200000000, 0.0014133500000000, 0.0001356200000000 ] - [ 0.0006895900000000, -0.0006229800000000, 0.0004467000000000 ] - [ -0.0476088900000000, -0.0347233800000000, -0.0346177300000000 ] - [ 0.0006337800000000, -0.0000626900000000, -0.0000587600000000 ] - [ -0.0002364900000000, 0.0001068100000000, -0.0000492100000000 ] - [ 0.0002700600000000, 0.0001111200000000, -0.0000945300000000 ] - [ -0.0009082300000000, -0.0006770700000000, 0.0005207700000000 ] - [ 0.0004018700000000, 0.0001675600000000, 0.0002722100000000 ] - [ -0.0001270600000000, 0.0001181000000000, 0.0000386300000000 ] - [ 0.0001779000000000, 0.0000695700000000, 0.0000526300000000 ] - [ 0.0000310600000000, -0.0001326800000000, 0.0002686500000000 ] - [ 0.0001192100000000, 0.0001071900000000, 0.0000481200000000 ] - [ -0.0001247500000000, 0.0000555900000000, 0.0005493600000000 ] - [ 0.0002184000000000, -0.0001278300000000, -0.0000815300000000 ] - [ -0.0047198100000000, -0.0035667000000000, -0.0046362600000000 ] - [ 0.0005804200000000, -0.0001484000000000, -0.0001143500000000 ] - [ -0.0003005900000000, -0.0000566800000000, 0.0000412300000000 ] - [ 0.0002454600000000, 0.0001257600000000, -0.0000731000000000 ] - [ 0.0010768700000000, 0.0001972500000000, 0.0002015000000000 ] - [ -0.0048623800000000, -0.0022037600000000, 0.0010873800000000 ] - [ 0.0001079000000000, 0.0000480400000000, 0.0000244000000000 ] - [ -0.0001322100000000, 0.0001987600000000, -0.0000604800000000 ] - [ -0.0029112900000000, -0.0020812200000000, 0.0003943100000000 ] - [ 0.0006204800000000, -0.0000220700000000, -0.0000155700000000 ] - [ -0.0003823300000000, 0.0003190800000000, 0.0000695400000000 ] - [ 0.0003131300000000, -0.0000362600000000, -0.0000458100000000 ] - [ 0.0004543600000000, -0.0008183600000000, -0.0000036700000000 ] - [ 0.0006790600000000, 0.0010078300000000, -0.0012236200000000 ] - [ 0.0005399900000000, 0.0006329200000000, 0.0001663400000000 ] - [ -0.0001775100000000, -0.0001495000000000, -0.0001344900000000 ] - [ -0.0006204600000000, 0.0014115000000000, -0.0000208800000000 ] - [ 0.0003267800000000, -0.0000831000000000, -0.0000276100000000 ] - [ -0.0030767800000000, -0.0006663900000000, -0.0012658400000000 ] - [ 0.0007287900000000, 0.0001143500000000, -0.0000846000000000 ] - [ 0.0005205600000000, -0.0012772800000000, -0.0016380900000000 ] - [ 0.0016772600000000, -0.0000533400000000, 0.0000371300000000 ] - [ -0.0000700300000000, 0.0003654800000000, -0.0000542500000000 ] - [ 0.0000840900000000, 0.0000006900000000, -0.0000192700000000 ] - [ 0.0001056900000000, -0.0000839900000000, -0.0001407300000000 ] - [ 0.0002607900000000, 0.0007363900000000, 0.0012007700000000 ] - [ 0.0002498300000000, 0.0002062600000000, -0.0001297800000000 ] - [ -0.0001188600000000, -0.0001886200000000, 0.0000897200000000 ] - [ -0.0006891700000000, 0.0005284800000000, 0.0007231500000000 ] - [ 0.0003984800000000, 0.0000757100000000, 0.0000752300000000 ] - [ -0.0005636800000000, 0.0003994400000000, -0.0003056100000000 ] - [ 0.0002837500000000, -0.0000740600000000, 0.0000709900000000 ] - [ 0.0003897700000000, -0.0002719700000000, -0.0003926300000000 ] - [ 0.0006241900000000, -0.0007792300000000, 0.0011003200000000 ] - [ 0.0000546600000000, 0.0000165600000000, -0.0000542200000000 ] - [ 0.0000285000000000, 0.0002170800000000, 0.0001006700000000 ] - [ -0.0013002100000000, -0.0008071200000000, 0.0003990100000000 ] - [ 0.0005538700000000, -0.0000417300000000, -0.0000202400000000 ] - [ -0.0002421400000000, 0.0001825500000000, 0.0000177200000000 ] - [ 0.0002545300000000, 0.0001191200000000, 0.0000406100000000 ] - [ -0.0001478500000000, -0.0001699100000000, 0.0007844800000000 ] - [ 0.0001555000000000, 0.0000124700000000, -0.0000474700000000 ] - [ -0.0000270900000000, 0.0002261300000000, 0.0000441500000000 ] - [ 0.0000551100000000, 0.0000126200000000, 0.0000173200000000 ] - [ -0.0002260000000000, 0.0000564400000000, 0.0000712600000000 ] - [ 0.0001825400000000, -0.0000519200000000, 0.0000338600000000 ] - [ -0.0004220900000000, -0.0000045000000000, 0.0002377600000000 ] - [ 0.0003907800000000, 0.0000223800000000, 0.0000544700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0437390900000000, -0.0437390900000000, -0.0719289400000000 ] - [ 0.0001328400000000, -0.0000844100000000, -0.0001604300000000 ] - [ -0.0000844100000000, 0.0001328400000000, -0.0001604300000000 ] - [ 0.0000716200000000, 0.0000716200000000, -0.0000219500000000 ] - [ -0.0001098200000000, 0.0002238500000000, -0.0001138400000000 ] - [ 0.0004557600000000, 0.0004557600000000, -0.0000674000000000 ] - [ -0.0001690100000000, -0.0001690100000000, -0.0000670500000000 ] - [ 0.0002238500000000, -0.0001098200000000, -0.0001138400000000 ] - [ -0.0029212400000000, -0.0029212400000000, 0.0009575700000000 ] - [ 0.0001098300000000, -0.0002335300000000, -0.0001333200000000 ] - [ -0.0002335300000000, 0.0001098300000000, -0.0001333200000000 ] - [ 0.0001496900000000, 0.0001496900000000, 0.0001016500000000 ] - [ -0.0000773700000000, -0.0000392100000000, -0.0000713800000000 ] - [ 0.0049273800000000, -0.0024512600000000, 0.0049423200000000 ] - [ -0.0000186500000000, 0.0000590800000000, -0.0000234400000000 ] - [ -0.0000953100000000, 0.0002425000000000, -0.0000972000000000 ] - [ -0.0024512600000000, 0.0049273800000000, 0.0049423200000000 ] - [ 0.0002425000000000, -0.0000953100000000, -0.0000972000000000 ] - [ -0.0000392100000000, -0.0000773700000000, -0.0000713800000000 ] - [ 0.0000590800000000, -0.0000186500000000, -0.0000234400000000 ] - [ 0.0002095500000000, 0.0004733300000000, -0.0008810900000000 ] - [ -0.0001758500000000, -0.0000118600000000, -0.0008816600000000 ] - [ -0.0000850000000000, 0.0000621500000000, -0.0001703100000000 ] - [ -0.0000070500000000, 0.0002379900000000, -0.0001678100000000 ] - [ -0.0000118600000000, -0.0001758500000000, -0.0008816600000000 ] - [ 0.0002379900000000, -0.0000070500000000, -0.0001678100000000 ] - [ 0.0004733300000000, 0.0002095500000000, -0.0008810900000000 ] - [ 0.0000621500000000, -0.0000850000000000, -0.0001703100000000 ] - [ 0.0000674900000000, 0.0000426700000000, -0.0002784000000000 ] - [ 0.0021526700000000, 0.0021526700000000, -0.0098124500000000 ] - [ 0.0000738900000000, 0.0000738900000000, -0.0001564900000000 ] - [ 0.0000426700000000, 0.0000674900000000, -0.0002784000000000 ] - [ 0.0001192800000000, 0.0008890700000000, 0.0006912000000000 ] - [ 0.0000852300000000, 0.0000502900000000, 0.0000776900000000 ] - [ -0.0003139800000000, -0.0007699500000000, 0.0007969000000000 ] - [ 0.0000411200000000, -0.0000796400000000, 0.0000987900000000 ] - [ -0.0008774900000000, -0.0005155000000000, -0.0006419300000000 ] - [ 0.0001806600000000, -0.0000210200000000, -0.0000769100000000 ] - [ -0.0015597700000000, 0.0032155700000000, 0.0013046300000000 ] - [ 0.0001984200000000, 0.0001127600000000, -0.0000854600000000 ] - [ 0.0000698400000000, 0.0001328300000000, 0.0003105000000000 ] - [ 0.0001594200000000, 0.0001594200000000, 0.0004034300000000 ] - [ 0.0002472600000000, 0.0002472600000000, 0.0004027400000000 ] - [ 0.0001328300000000, 0.0000698400000000, 0.0003105000000000 ] - [ -0.0011822900000000, -0.0011822900000000, 0.0036409300000000 ] - [ 0.0001097000000000, -0.0000255200000000, 0.0000294900000000 ] - [ -0.0000255200000000, 0.0001097000000000, 0.0000294900000000 ] - [ 0.0000727500000000, 0.0000727500000000, -0.0000285500000000 ] - [ 0.0003826400000000, 0.0000012000000000, 0.0003087200000000 ] - [ -0.0007487800000000, -0.0007487800000000, -0.0001617100000000 ] - [ 0.0001016300000000, 0.0001016300000000, 0.0000697100000000 ] - [ 0.0000012000000000, 0.0003826400000000, 0.0003087200000000 ] - [ 0.0006039300000000, -0.0006867500000000, 0.0007967900000000 ] - [ 0.0000953300000000, -0.0000416900000000, -0.0000262700000000 ] - [ 0.0002543700000000, 0.0005820200000000, 0.0007973200000000 ] - [ -0.0000756500000000, 0.0000697400000000, -0.0000262100000000 ] - [ 0.0005820200000000, 0.0002543700000000, 0.0007973200000000 ] - [ -0.0006867500000000, 0.0006039300000000, 0.0007967900000000 ] - [ 0.0000697400000000, -0.0000756500000000, -0.0000262100000000 ] - [ -0.0000416900000000, 0.0000953300000000, -0.0000262700000000 ] - [ 0.0003123500000000, -0.0005336900000000, 0.0010465300000000 ] - [ 0.0002390300000000, -0.0001465400000000, 0.0002562900000000 ] - [ -0.0000037900000000, -0.0000309000000000, 0.0002561300000000 ] - [ 0.0000588600000000, -0.0000022500000000, 0.0000698400000000 ] - [ -0.0000309000000000, -0.0000037900000000, 0.0002561300000000 ] - [ -0.0005336900000000, 0.0003123500000000, 0.0010465300000000 ] - [ -0.0000022500000000, 0.0000588600000000, 0.0000698400000000 ] - [ -0.0001465400000000, 0.0002390300000000, 0.0002562900000000 ] - [ -0.0001947500000000, -0.0001947500000000, 0.0006346900000000 ] - [ -0.0000449100000000, -0.0002133500000000, 0.0003152200000000 ] - [ -0.0002133500000000, -0.0000449100000000, 0.0003152200000000 ] - [ 0.0000240700000000, 0.0000240700000000, 0.0000346300000000 ] - [ 0.0032155700000000, -0.0015597700000000, 0.0013046300000000 ] - [ -0.0005155000000000, -0.0008774900000000, -0.0006419300000000 ] - [ 0.0001127600000000, 0.0001984200000000, -0.0000854600000000 ] - [ -0.0000210200000000, 0.0001806600000000, -0.0000769100000000 ] - [ -0.0007699500000000, -0.0003139800000000, 0.0007969000000000 ] - [ 0.0008890700000000, 0.0001192800000000, 0.0006912000000000 ] - [ -0.0000796400000000, 0.0000411200000000, 0.0000987900000000 ] - [ 0.0000502900000000, 0.0000852300000000, 0.0000776900000000 ] - [ 0.0000818800000000, -0.0001463400000000, 0.0003520200000000 ] - [ -0.0003887700000000, -0.0003887700000000, 0.0003193000000000 ] - [ 0.0004785800000000, 0.0004785800000000, 0.0021942700000000 ] - [ -0.0001463400000000, 0.0000818800000000, 0.0003520200000000 ] - [ 0.0342921200000000, 0.0342921200000000, 0.0484922400000000 ] - [ -0.0001152200000000, 0.0000141200000000, 0.0002644600000000 ] - [ 0.0000141200000000, -0.0001152200000000, 0.0002644600000000 ] - [ -0.0000631700000000, -0.0000631700000000, 0.0000711100000000 ] - [ 0.0014250100000000, 0.0014250100000000, -0.0017855900000000 ] - [ -0.0002069300000000, -0.0000979800000000, -0.0004107700000000 ] - [ -0.0000979800000000, -0.0002069300000000, -0.0004107700000000 ] - [ -0.0000814400000000, -0.0000814400000000, -0.0000671500000000 ] - [ -0.0002170200000000, 0.0002589400000000, -0.0004789500000000 ] - [ -0.0000294200000000, -0.0000294200000000, -0.0001338800000000 ] - [ 0.0000292400000000, 0.0000292400000000, -0.0007582800000000 ] - [ 0.0002589400000000, -0.0002170200000000, -0.0004789500000000 ] - [ 0.0054471400000000, 0.0054471400000000, 0.0071253500000000 ] - [ -0.0000002900000000, 0.0000427400000000, 0.0001428700000000 ] - [ 0.0000427400000000, -0.0000002900000000, 0.0001428700000000 ] - [ -0.0001444100000000, -0.0001444100000000, 0.0000821200000000 ] - [ -0.0007395900000000, -0.0001793400000000, 0.0002077000000000 ] - [ 0.0007041100000000, 0.0011744600000000, 0.0027124600000000 ] - [ -0.0000781500000000, -0.0000202600000000, 0.0000780000000000 ] - [ 0.0000748800000000, -0.0001255800000000, 0.0001074000000000 ] - [ 0.0011744600000000, 0.0007041100000000, 0.0027124600000000 ] - [ -0.0001255800000000, 0.0000748800000000, 0.0001074000000000 ] - [ -0.0001793400000000, -0.0007395900000000, 0.0002077000000000 ] - [ -0.0000202600000000, -0.0000781500000000, 0.0000780000000000 ] - [ -0.0003484400000000, 0.0006515000000000, 0.0002310100000000 ] - [ -0.0005211800000000, -0.0005211800000000, 0.0012140500000000 ] - [ -0.0005206500000000, -0.0005206500000000, 0.0001592000000000 ] - [ 0.0006515000000000, -0.0003484400000000, 0.0002310100000000 ] - [ 0.0001035000000000, -0.0015266500000000, 0.0004869600000000 ] - [ -0.0000708500000000, -0.0000288200000000, 0.0000498900000000 ] - [ 0.0013525200000000, 0.0002031200000000, 0.0030226400000000 ] - [ -0.0001485900000000, -0.0000002300000000, 0.0001167000000000 ] - [ 0.0002031200000000, 0.0013525200000000, 0.0030226400000000 ] - [ -0.0015266500000000, 0.0001035000000000, 0.0004869600000000 ] - [ -0.0000002300000000, -0.0001485900000000, 0.0001167000000000 ] - [ -0.0000288200000000, -0.0000708500000000, 0.0000498900000000 ] - [ 0.0001278500000000, -0.0001027000000000, -0.0001171100000000 ] - [ -0.0007818900000000, -0.0007818900000000, -0.0017977400000000 ] - [ -0.0000466300000000, -0.0000466300000000, -0.0001515400000000 ] - [ -0.0001027000000000, 0.0001278500000000, -0.0001171100000000 ] - [ 0.0008051400000000, -0.0007645500000000, -0.0013616300000000 ] - [ -0.0002786100000000, -0.0001130900000000, -0.0001146400000000 ] - [ 0.0001011100000000, 0.0001906800000000, -0.0002742700000000 ] - [ -0.0001149400000000, 0.0000622300000000, -0.0001003400000000 ] - [ 0.0001906800000000, 0.0001011100000000, -0.0002742700000000 ] - [ -0.0007645500000000, 0.0008051400000000, -0.0013616300000000 ] - [ 0.0000622300000000, -0.0001149400000000, -0.0001003400000000 ] - [ -0.0001130900000000, -0.0002786100000000, -0.0001146400000000 ] - [ 0.0007872200000000, 0.0007872200000000, -0.0023021900000000 ] - [ -0.0002200300000000, 0.0001781200000000, -0.0001042300000000 ] - [ 0.0001781200000000, -0.0002200300000000, -0.0001042300000000 ] - [ -0.0000699700000000, -0.0000699700000000, -0.0000650400000000 ] - [ -0.0003464900000000, 0.0002151600000000, -0.0009228300000000 ] - [ 0.0002045600000000, 0.0001295800000000, -0.0002980200000000 ] - [ -0.0000248000000000, -0.0002268400000000, -0.0000955700000000 ] - [ 0.0000336900000000, -0.0000940700000000, -0.0000549700000000 ] - [ 0.0001295800000000, 0.0002045600000000, -0.0002980200000000 ] - [ -0.0000940700000000, 0.0000336900000000, -0.0000549700000000 ] - [ 0.0002151600000000, -0.0003464900000000, -0.0009228300000000 ] - [ -0.0002268400000000, -0.0000248000000000, -0.0000955700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0447856000000000, 0.0447856000000000, 0.0723277000000000 ] - [ -0.0000973700000000, 0.0001208600000000, 0.0001702300000000 ] - [ 0.0001208600000000, -0.0000973700000000, 0.0001702300000000 ] - [ -0.0000349300000000, -0.0000349300000000, 0.0000337000000000 ] - [ 0.0001462600000000, -0.0001840100000000, 0.0001025700000000 ] - [ -0.0004180800000000, -0.0004180800000000, 0.0000580100000000 ] - [ 0.0002003600000000, 0.0002003600000000, 0.0000575600000000 ] - [ -0.0001840100000000, 0.0001462600000000, 0.0001025700000000 ] - [ 0.0028847900000000, 0.0028847900000000, -0.0009784300000000 ] - [ -0.0001465700000000, 0.0001970100000000, 0.0001214600000000 ] - [ 0.0001970100000000, -0.0001465700000000, 0.0001214600000000 ] - [ -0.0001860000000000, -0.0001860000000000, -0.0001139100000000 ] - [ 0.0000365500000000, 0.0000763800000000, 0.0000602400000000 ] - [ -0.0050206400000000, 0.0025015300000000, -0.0049990400000000 ] - [ -0.0000182300000000, -0.0000223500000000, 0.0000119900000000 ] - [ 0.0000598400000000, -0.0002073500000000, 0.0000868500000000 ] - [ 0.0025015300000000, -0.0050206400000000, -0.0049990400000000 ] - [ -0.0002073500000000, 0.0000598400000000, 0.0000868500000000 ] - [ 0.0000763800000000, 0.0000365500000000, 0.0000602400000000 ] - [ -0.0000223500000000, -0.0000182300000000, 0.0000119900000000 ] - [ -0.0001784600000000, -0.0005072600000000, 0.0008839800000000 ] - [ 0.0002155100000000, -0.0000227000000000, 0.0008889600000000 ] - [ 0.0001211700000000, -0.0000983200000000, 0.0001808400000000 ] - [ 0.0000428400000000, -0.0002737700000000, 0.0001779300000000 ] - [ -0.0000227000000000, 0.0002155100000000, 0.0008889600000000 ] - [ -0.0002737700000000, 0.0000428400000000, 0.0001779300000000 ] - [ -0.0005072600000000, -0.0001784600000000, 0.0008839800000000 ] - [ -0.0000983200000000, 0.0001211700000000, 0.0001808400000000 ] - [ -0.0001065500000000, -0.0000779300000000, 0.0002877900000000 ] - [ -0.0021813200000000, -0.0021813200000000, 0.0099114400000000 ] - [ -0.0001120000000000, -0.0001120000000000, 0.0001679200000000 ] - [ -0.0000779300000000, -0.0001065500000000, 0.0002877900000000 ] - [ -0.0001190300000000, -0.0008900700000000, -0.0006904100000000 ] - [ -0.0000850500000000, -0.0000506200000000, -0.0000770800000000 ] - [ 0.0003164900000000, 0.0007690000000000, -0.0007918200000000 ] - [ -0.0000424800000000, 0.0000798600000000, -0.0000983400000000 ] - [ 0.0008738300000000, 0.0005080000000000, 0.0006395600000000 ] - [ -0.0001811200000000, 0.0000205800000000, 0.0000762300000000 ] - [ 0.0015552700000000, -0.0032042100000000, -0.0013094700000000 ] - [ -0.0001992900000000, -0.0001123600000000, 0.0000848500000000 ] - [ -0.0000263800000000, -0.0000898800000000, -0.0002905400000000 ] - [ -0.0001090500000000, -0.0001090500000000, -0.0003725600000000 ] - [ -0.0002008300000000, -0.0002008300000000, -0.0003779000000000 ] - [ -0.0000898800000000, -0.0000263800000000, -0.0002905400000000 ] - [ 0.0012136600000000, 0.0012136600000000, -0.0036192200000000 ] - [ -0.0000639400000000, 0.0000721100000000, -0.0000525700000000 ] - [ 0.0000721100000000, -0.0000639400000000, -0.0000525700000000 ] - [ -0.0000276400000000, -0.0000276400000000, 0.0000071800000000 ] - [ -0.0004290500000000, -0.0000475000000000, -0.0003325100000000 ] - [ 0.0007053300000000, 0.0007053300000000, 0.0001448100000000 ] - [ -0.0001462600000000, -0.0001462600000000, -0.0000914300000000 ] - [ -0.0000475000000000, -0.0004290500000000, -0.0003325100000000 ] - [ -0.0006410200000000, 0.0007254000000000, -0.0008098600000000 ] - [ -0.0001473500000000, 0.0000921000000000, -0.0000022200000000 ] - [ -0.0002988800000000, -0.0005328500000000, -0.0008145300000000 ] - [ 0.0000331100000000, -0.0000270100000000, 0.0000075500000000 ] - [ -0.0005328500000000, -0.0002988800000000, -0.0008145300000000 ] - [ 0.0007254000000000, -0.0006410200000000, -0.0008098600000000 ] - [ -0.0000270100000000, 0.0000331100000000, 0.0000075500000000 ] - [ 0.0000921000000000, -0.0001473500000000, -0.0000022200000000 ] - [ -0.0002722400000000, 0.0004932700000000, -0.0010289800000000 ] - [ -0.0001928500000000, 0.0000996900000000, -0.0002325200000000 ] - [ 0.0000513700000000, -0.0000165700000000, -0.0002306400000000 ] - [ -0.0000138400000000, -0.0000426300000000, -0.0000475400000000 ] - [ -0.0000165700000000, 0.0000513700000000, -0.0002306400000000 ] - [ 0.0004932700000000, -0.0002722400000000, -0.0010289800000000 ] - [ -0.0000426300000000, -0.0000138400000000, -0.0000475400000000 ] - [ 0.0000996900000000, -0.0001928500000000, -0.0002325200000000 ] - [ 0.0001495000000000, 0.0001495000000000, -0.0006083200000000 ] - [ 0.0000023400000000, 0.0001716200000000, -0.0002966100000000 ] - [ 0.0001716200000000, 0.0000023400000000, -0.0002966100000000 ] - [ -0.0000758200000000, -0.0000758200000000, -0.0000044800000000 ] - [ -0.0032042100000000, 0.0015552700000000, -0.0013094700000000 ] - [ 0.0005080000000000, 0.0008738300000000, 0.0006395600000000 ] - [ -0.0001123600000000, -0.0001992900000000, 0.0000848500000000 ] - [ 0.0000205800000000, -0.0001811200000000, 0.0000762300000000 ] - [ 0.0007690000000000, 0.0003164900000000, -0.0007918200000000 ] - [ -0.0008900700000000, -0.0001190300000000, -0.0006904100000000 ] - [ 0.0000798600000000, -0.0000424800000000, -0.0000983400000000 ] - [ -0.0000506200000000, -0.0000850500000000, -0.0000770800000000 ] - [ -0.0000824500000000, 0.0001459300000000, -0.0003504300000000 ] - [ 0.0003891400000000, 0.0003891400000000, -0.0003166500000000 ] - [ -0.0004631300000000, -0.0004631300000000, -0.0021751300000000 ] - [ 0.0001459300000000, -0.0000824500000000, -0.0003504300000000 ] - [ -0.0354081800000000, -0.0354081800000000, -0.0492506000000000 ] - [ 0.0001171000000000, -0.0000151100000000, -0.0002625400000000 ] - [ -0.0000151100000000, 0.0001171000000000, -0.0002625400000000 ] - [ 0.0000635700000000, 0.0000635700000000, -0.0000704900000000 ] - [ -0.0014126100000000, -0.0014126100000000, 0.0017732300000000 ] - [ 0.0002074300000000, 0.0000980900000000, 0.0004096300000000 ] - [ 0.0000980900000000, 0.0002074300000000, 0.0004096300000000 ] - [ 0.0000815500000000, 0.0000815500000000, 0.0000671400000000 ] - [ 0.0002145500000000, -0.0002575900000000, 0.0004764400000000 ] - [ 0.0000297700000000, 0.0000297700000000, 0.0001307800000000 ] - [ -0.0000303700000000, -0.0000303700000000, 0.0007543300000000 ] - [ -0.0002575900000000, 0.0002145500000000, 0.0004764400000000 ] - [ -0.0052760200000000, -0.0052760200000000, -0.0069362300000000 ] - [ -0.0000372800000000, -0.0000831900000000, -0.0001394300000000 ] - [ -0.0000831900000000, -0.0000372800000000, -0.0001394300000000 ] - [ 0.0001067300000000, 0.0001067300000000, -0.0000796200000000 ] - [ 0.0007025900000000, 0.0002168600000000, -0.0002029900000000 ] - [ -0.0008557000000000, -0.0011291000000000, -0.0026220600000000 ] - [ 0.0000408600000000, 0.0000575600000000, -0.0000765500000000 ] - [ -0.0001122700000000, 0.0001661000000000, -0.0001031000000000 ] - [ -0.0011291000000000, -0.0008557000000000, -0.0026220600000000 ] - [ 0.0001661000000000, -0.0001122700000000, -0.0001031000000000 ] - [ 0.0002168600000000, 0.0007025900000000, -0.0002029900000000 ] - [ 0.0000575600000000, 0.0000408600000000, -0.0000765500000000 ] - [ 0.0003865200000000, -0.0006127400000000, -0.0002273600000000 ] - [ 0.0005620900000000, 0.0005620900000000, -0.0012121100000000 ] - [ 0.0005550000000000, 0.0005550000000000, -0.0001520400000000 ] - [ -0.0006127400000000, 0.0003865200000000, -0.0002273600000000 ] - [ -0.0001029500000000, 0.0015301000000000, -0.0004868500000000 ] - [ 0.0000705300000000, 0.0000281700000000, -0.0000494200000000 ] - [ -0.0013806200000000, -0.0001546200000000, -0.0030330400000000 ] - [ 0.0001519400000000, -0.0000002500000000, -0.0001160300000000 ] - [ -0.0001546200000000, -0.0013806200000000, -0.0030330400000000 ] - [ 0.0015301000000000, -0.0001029500000000, -0.0004868500000000 ] - [ -0.0000002500000000, 0.0001519400000000, -0.0001160300000000 ] - [ 0.0000281700000000, 0.0000705300000000, -0.0000494200000000 ] - [ -0.0001638400000000, 0.0000640500000000, 0.0001143900000000 ] - [ 0.0007458500000000, 0.0007458500000000, 0.0017958400000000 ] - [ 0.0000101800000000, 0.0000101800000000, 0.0001473700000000 ] - [ 0.0000640500000000, -0.0001638400000000, 0.0001143900000000 ] - [ -0.0008485000000000, 0.0008060200000000, 0.0013642900000000 ] - [ 0.0002401200000000, 0.0001527600000000, 0.0001116800000000 ] - [ -0.0001402700000000, -0.0001464500000000, 0.0002654800000000 ] - [ 0.0000766200000000, -0.0000234100000000, 0.0000972800000000 ] - [ -0.0001464500000000, -0.0001402700000000, 0.0002654800000000 ] - [ 0.0008060200000000, -0.0008485000000000, 0.0013642900000000 ] - [ -0.0000234100000000, 0.0000766200000000, 0.0000972800000000 ] - [ 0.0001527600000000, 0.0002401200000000, 0.0001116800000000 ] - [ -0.0007561000000000, -0.0007561000000000, 0.0022960300000000 ] - [ 0.0002584400000000, -0.0001413700000000, 0.0001014100000000 ] - [ -0.0001413700000000, 0.0002584400000000, 0.0001014100000000 ] - [ 0.0001086000000000, 0.0001086000000000, 0.0000613400000000 ] - [ 0.0003426800000000, -0.0002140500000000, 0.0009203600000000 ] - [ -0.0002014100000000, -0.0001319000000000, 0.0002958000000000 ] - [ 0.0000235700000000, 0.0002253700000000, 0.0000945700000000 ] - [ -0.0000324000000000, 0.0000958600000000, 0.0000544800000000 ] - [ -0.0001319000000000, -0.0002014100000000, 0.0002958000000000 ] - [ 0.0000958600000000, -0.0000324000000000, 0.0000544800000000 ] - [ -0.0002140500000000, 0.0003426800000000, 0.0009203600000000 ] - [ 0.0002253700000000, 0.0000235700000000, 0.0000945700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001047300000000, 0.0001764300000000, 0.0001326800000000 ] - [ 0.0002872300000000, 0.0000682700000000, 0.0001245700000000 ] - [ -0.0006804400000000, -0.0004777900000000, -0.0002988700000000 ] - [ 0.0004724900000000, 0.0002565400000000, 0.0000848000000000 ] - [ 0.0010835000000000, 0.0000289800000000, 0.0005078200000000 ] - [ 0.0032755800000000, -0.0005511300000000, -0.0032211000000000 ] - [ 0.0001012000000000, 0.0000010900000000, 0.0000035000000000 ] - [ 0.0000001000000000, 0.0002303000000000, -0.0001348500000000 ] - [ -0.0000594400000000, 0.0001723000000000, 0.0000952000000000 ] - [ 0.0000446100000000, -0.0000564800000000, -0.0000429600000000 ] - [ 0.0032385700000000, -0.0006103500000000, 0.0032096100000000 ] - [ 0.0010346400000000, -0.0000123000000000, -0.0005258200000000 ] - [ 0.0002994200000000, -0.0000060000000000, 0.0001417100000000 ] - [ -0.0007633200000000, -0.0000237100000000, -0.0008884200000000 ] - [ 0.0005179700000000, -0.0002164900000000, 0.0001553400000000 ] - [ -0.0015559500000000, 0.0020075300000000, -0.0015783800000000 ] - [ -0.0015129900000000, 0.0019434800000000, 0.0015394300000000 ] - [ 0.0006127200000000, -0.0003093400000000, -0.0002379500000000 ] - [ -0.0007141400000000, -0.0000712900000000, 0.0008594800000000 ] - [ 0.0003924100000000, -0.0000995600000000, -0.0002232400000000 ] - [ 0.0001330200000000, -0.0000026900000000, 0.0000673500000000 ] - [ -0.0000727400000000, -0.0000162000000000, -0.0000576000000000 ] - [ 0.0008475500000000, -0.0005437500000000, 0.0008993300000000 ] - [ -0.0006274500000000, 0.0005333800000000, -0.0007501500000000 ] - [ -0.0006806600000000, 0.0005809000000000, 0.0007792100000000 ] - [ 0.0008008200000000, -0.0004968900000000, -0.0008704500000000 ] - [ -0.0001317600000000, 0.0000418000000000, 0.0000971200000000 ] - [ 0.0000769100000000, 0.0000541100000000, -0.0000286000000000 ] - [ 0.0003790400000000, 0.0001644700000000, -0.0000024100000000 ] - [ -0.0007290300000000, -0.0005309100000000, 0.0003288800000000 ] - [ 0.0001933400000000, -0.0000259400000000, -0.0000419200000000 ] - [ -0.0001542700000000, 0.0001276300000000, -0.0001036500000000 ] - [ -0.0433475000000000, -0.0000022900000000, 0.0000000000000000 ] - [ 0.0011290000000000, -0.0001903500000000, 0.0000000000000000 ] - [ -0.0003571600000000, 0.0001900800000000, 0.0000000000000000 ] - [ 0.0005202500000000, 0.0000001700000000, 0.0000000000000000 ] - [ -0.0006264500000000, -0.0006684400000000, 0.0000000000000000 ] - [ 0.0009546500000000, 0.0001422200000000, 0.0000000000000000 ] - [ -0.0002736000000000, 0.0001420000000000, 0.0000000000000000 ] - [ 0.0002324200000000, 0.0000583500000000, 0.0000000000000000 ] - [ 0.0010835000000000, 0.0000289800000000, -0.0005078200000000 ] - [ 0.0032755800000000, -0.0005511300000000, 0.0032211000000000 ] - [ 0.0001012000000000, 0.0000010900000000, -0.0000035000000000 ] - [ 0.0000001000000000, 0.0002303000000000, 0.0001348500000000 ] - [ -0.0001047300000000, 0.0001764300000000, -0.0001326800000000 ] - [ 0.0002872300000000, 0.0000682700000000, -0.0001245700000000 ] - [ -0.0006804400000000, -0.0004777900000000, 0.0002988700000000 ] - [ 0.0004724900000000, 0.0002565400000000, -0.0000848000000000 ] - [ 0.0003790400000000, 0.0001644700000000, 0.0000024100000000 ] - [ -0.0007290300000000, -0.0005309100000000, -0.0003288800000000 ] - [ 0.0001933400000000, -0.0000259400000000, 0.0000419200000000 ] - [ -0.0001542700000000, 0.0001276300000000, 0.0001036500000000 ] - [ -0.0006806600000000, 0.0005809000000000, -0.0007792100000000 ] - [ 0.0008008200000000, -0.0004968900000000, 0.0008704500000000 ] - [ -0.0001317600000000, 0.0000418000000000, -0.0000971200000000 ] - [ 0.0000769100000000, 0.0000541100000000, 0.0000286000000000 ] - [ 0.0001330200000000, -0.0000026900000000, -0.0000673500000000 ] - [ -0.0000727400000000, -0.0000162000000000, 0.0000576000000000 ] - [ 0.0008475500000000, -0.0005437500000000, -0.0008993300000000 ] - [ -0.0006274500000000, 0.0005333800000000, 0.0007501500000000 ] - [ -0.0015129900000000, 0.0019434800000000, -0.0015394300000000 ] - [ 0.0006127200000000, -0.0003093400000000, 0.0002379500000000 ] - [ -0.0007141400000000, -0.0000712900000000, -0.0008594800000000 ] - [ 0.0003924100000000, -0.0000995600000000, 0.0002232400000000 ] - [ 0.0002994200000000, -0.0000060000000000, -0.0001417100000000 ] - [ -0.0007633200000000, -0.0000237100000000, 0.0008884200000000 ] - [ 0.0005179700000000, -0.0002164900000000, -0.0001553400000000 ] - [ -0.0015559500000000, 0.0020075300000000, 0.0015783800000000 ] - [ -0.0000594400000000, 0.0001723000000000, -0.0000952000000000 ] - [ 0.0000446100000000, -0.0000564800000000, 0.0000429600000000 ] - [ 0.0032385700000000, -0.0006103500000000, -0.0032096100000000 ] - [ 0.0010346400000000, -0.0000123000000000, 0.0005258200000000 ] - [ 0.0001306200000000, 0.0002866700000000, 0.0000000000000000 ] - [ -0.0001634200000000, -0.0002857500000000, 0.0000000000000000 ] - [ -0.0001666200000000, -0.0002882500000000, 0.0000000000000000 ] - [ 0.0001318000000000, 0.0002872600000000, 0.0000000000000000 ] - [ 0.0006871300000000, 0.0028097800000000, 0.0000000000000000 ] - [ 0.0006926900000000, -0.0005995600000000, 0.0000000000000000 ] - [ 0.0006802100000000, -0.0005961600000000, 0.0000000000000000 ] - [ 0.0006849400000000, 0.0027828500000000, 0.0000000000000000 ] - [ -0.0009659700000000, -0.0014312700000000, -0.0024689700000000 ] - [ -0.0009691100000000, -0.0014311500000000, 0.0024582000000000 ] - [ -0.0000604200000000, -0.0000657900000000, -0.0001462500000000 ] - [ -0.0000626300000000, -0.0000664100000000, 0.0001463100000000 ] - [ 0.0014727700000000, -0.0006698800000000, -0.0007679900000000 ] - [ -0.0005232900000000, 0.0000976200000000, 0.0001261300000000 ] - [ 0.0014800100000000, -0.0006741800000000, 0.0007718700000000 ] - [ -0.0005222900000000, 0.0000971900000000, -0.0001267600000000 ] - [ 0.0014727700000000, -0.0006698800000000, 0.0007679900000000 ] - [ -0.0005232900000000, 0.0000976200000000, -0.0001261300000000 ] - [ 0.0014800100000000, -0.0006741800000000, -0.0007718700000000 ] - [ -0.0005222900000000, 0.0000971900000000, 0.0001267600000000 ] - [ -0.0009659700000000, -0.0014312700000000, 0.0024689700000000 ] - [ -0.0009691100000000, -0.0014311500000000, -0.0024582000000000 ] - [ -0.0000604200000000, -0.0000657900000000, 0.0001462500000000 ] - [ -0.0000626300000000, -0.0000664100000000, -0.0001463100000000 ] - [ 0.0001016700000000, -0.0001681000000000, 0.0000000000000000 ] - [ -0.0002077400000000, -0.0000083500000000, 0.0000000000000000 ] - [ 0.0005430900000000, 0.0003337700000000, 0.0000000000000000 ] - [ -0.0005498700000000, -0.0003175100000000, 0.0000000000000000 ] - [ -0.0002808700000000, -0.0000430900000000, 0.0000000000000000 ] - [ 0.0002904700000000, -0.0000633800000000, 0.0000000000000000 ] - [ -0.0006186200000000, 0.0003543500000000, 0.0000000000000000 ] - [ 0.0005006400000000, -0.0001621800000000, 0.0000000000000000 ] - [ 0.0005381700000000, -0.0001925900000000, 0.0000000000000000 ] - [ -0.0005886900000000, 0.0003227400000000, 0.0000000000000000 ] - [ 0.0003289800000000, -0.0001002100000000, 0.0000000000000000 ] - [ -0.0002493300000000, -0.0000763300000000, 0.0000000000000000 ] - [ -0.0005005500000000, -0.0002730700000000, 0.0000000000000000 ] - [ 0.0005726400000000, 0.0003725200000000, 0.0000000000000000 ] - [ -0.0001594500000000, 0.0000375500000000, 0.0000000000000000 ] - [ 0.0001356300000000, -0.0001318500000000, 0.0000000000000000 ] - [ 0.0024368700000000, 0.0004454800000000, 0.0000183500000000 ] - [ -0.0011820600000000, 0.0000989300000000, 0.0000001700000000 ] - [ 0.0002977400000000, -0.0000320200000000, -0.0000001200000000 ] - [ -0.0002458400000000, -0.0000503900000000, -0.0000000200000000 ] - [ -0.0001794700000000, -0.0004047600000000, -0.0003506200000000 ] - [ -0.0000343000000000, 0.0007979700000000, 0.0002599900000000 ] - [ -0.0000277800000000, 0.0008005300000000, -0.0002576000000000 ] - [ -0.0001872700000000, -0.0004051200000000, 0.0003484200000000 ] - [ -0.0011540200000000, -0.0002770700000000, 0.0000000000000000 ] - [ 0.0041168100000000, -0.0028851500000000, 0.0000000000000000 ] - [ -0.0004350600000000, 0.0000689200000000, 0.0000000000000000 ] - [ 0.0008178300000000, -0.0003807900000000, 0.0000000000000000 ] - [ 0.0113466300000000, 0.0016903400000000, 0.0000000000000000 ] - [ -0.0015044700000000, 0.0006721700000000, 0.0000000000000000 ] - [ 0.0002638000000000, 0.0001497700000000, 0.0000000000000000 ] - [ -0.0004735100000000, -0.0002654500000000, 0.0000000000000000 ] - [ -0.0004272700000000, -0.0003121600000000, 0.0000000000000000 ] - [ 0.0002986600000000, 0.0001145100000000, 0.0000000000000000 ] - [ -0.0014570000000000, 0.0006326400000000, 0.0000000000000000 ] - [ 0.0108496000000000, 0.0013991700000000, 0.0000000000000000 ] - [ 0.0008600200000000, -0.0003427000000000, 0.0000000000000000 ] - [ -0.0004045300000000, 0.0001034000000000, 0.0000000000000000 ] - [ 0.0041936200000000, -0.0029628800000000, 0.0000000000000000 ] - [ -0.0011185300000000, -0.0002439700000000, 0.0000000000000000 ] - [ -0.0001794700000000, -0.0004047600000000, 0.0003506200000000 ] - [ -0.0000343000000000, 0.0007979700000000, -0.0002599900000000 ] - [ -0.0000277800000000, 0.0008005300000000, 0.0002576000000000 ] - [ -0.0001872700000000, -0.0004051200000000, -0.0003484200000000 ] - [ 0.0024368700000000, 0.0004454800000000, -0.0000183500000000 ] - [ -0.0011820600000000, 0.0000989300000000, -0.0000001700000000 ] - [ 0.0002977400000000, -0.0000320200000000, 0.0000001200000000 ] - [ -0.0002458400000000, -0.0000503900000000, 0.0000000200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003213800000000, 0.0005127300000000, 0.0006986500000000 ] - [ 0.0000270300000000, 0.0000853300000000, 0.0000987900000000 ] - [ 0.0004329200000000, -0.0001671400000000, 0.0008013400000000 ] - [ -0.0000175200000000, -0.0000011700000000, 0.0001191000000000 ] - [ 0.0004021100000000, 0.0004331800000000, -0.0006511300000000 ] - [ -0.0033549900000000, 0.0003129500000000, 0.0012954900000000 ] - [ 0.0000819900000000, 0.0000330200000000, -0.0000986500000000 ] - [ -0.0000183800000000, -0.0000587900000000, -0.0001065900000000 ] - [ 0.0000183800000000, 0.0000587900000000, -0.0001065900000000 ] - [ -0.0000819900000000, -0.0000330200000000, -0.0000986500000000 ] - [ 0.0033549900000000, -0.0003129500000000, 0.0012954900000000 ] - [ -0.0004021100000000, -0.0004331800000000, -0.0006511300000000 ] - [ -0.0000330200000000, 0.0000819900000000, -0.0000986500000000 ] - [ -0.0004331800000000, 0.0004021100000000, -0.0006511300000000 ] - [ 0.0000587900000000, -0.0000183800000000, -0.0001065900000000 ] - [ -0.0003129500000000, -0.0033549900000000, 0.0012954900000000 ] - [ 0.0003129500000000, 0.0033549900000000, 0.0012954900000000 ] - [ -0.0000587900000000, 0.0000183800000000, -0.0001065900000000 ] - [ 0.0004331800000000, -0.0004021100000000, -0.0006511300000000 ] - [ 0.0000330200000000, -0.0000819900000000, -0.0000986500000000 ] - [ 0.0000853300000000, -0.0000270300000000, 0.0000987900000000 ] - [ -0.0000011700000000, 0.0000175200000000, 0.0001191000000000 ] - [ 0.0005127300000000, -0.0003213800000000, 0.0006986500000000 ] - [ -0.0001671400000000, -0.0004329200000000, 0.0008013400000000 ] - [ 0.0001671400000000, 0.0004329200000000, 0.0008013400000000 ] - [ -0.0005127300000000, 0.0003213800000000, 0.0006986500000000 ] - [ 0.0000011700000000, -0.0000175200000000, 0.0001191000000000 ] - [ -0.0000853300000000, 0.0000270300000000, 0.0000987900000000 ] - [ 0.0000175200000000, 0.0000011700000000, 0.0001191000000000 ] - [ -0.0004329200000000, 0.0001671400000000, 0.0008013400000000 ] - [ -0.0000270300000000, -0.0000853300000000, 0.0000987900000000 ] - [ -0.0003213800000000, -0.0005127300000000, 0.0006986500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0156304500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000879800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048344400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003499800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003499800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000928200000000 ] - [ -0.0003493800000000, -0.0003764600000000, -0.0006167900000000 ] - [ 0.0034010300000000, -0.0002531500000000, 0.0013329500000000 ] - [ -0.0000180600000000, 0.0000311800000000, -0.0000561200000000 ] - [ 0.0000821800000000, 0.0001222700000000, -0.0000639700000000 ] - [ -0.0002660300000000, -0.0004572700000000, 0.0006692300000000 ] - [ 0.0000367500000000, -0.0000215800000000, 0.0000575000000000 ] - [ -0.0003778000000000, 0.0002146800000000, 0.0007727600000000 ] - [ 0.0000806900000000, 0.0000647800000000, 0.0000783600000000 ] - [ -0.0000806900000000, -0.0000647800000000, 0.0000783600000000 ] - [ 0.0003778000000000, -0.0002146800000000, 0.0007727600000000 ] - [ -0.0000367500000000, 0.0000215800000000, 0.0000575000000000 ] - [ 0.0002660300000000, 0.0004572700000000, 0.0006692300000000 ] - [ -0.0002146800000000, -0.0003778000000000, 0.0007727600000000 ] - [ 0.0004572700000000, -0.0002660300000000, 0.0006692300000000 ] - [ -0.0000647800000000, 0.0000806900000000, 0.0000783600000000 ] - [ 0.0000215800000000, 0.0000367500000000, 0.0000575000000000 ] - [ -0.0000215800000000, -0.0000367500000000, 0.0000575000000000 ] - [ 0.0000647800000000, -0.0000806900000000, 0.0000783600000000 ] - [ -0.0004572700000000, 0.0002660300000000, 0.0006692300000000 ] - [ 0.0002146800000000, 0.0003778000000000, 0.0007727600000000 ] - [ -0.0002531500000000, -0.0034010300000000, 0.0013329500000000 ] - [ 0.0001222700000000, -0.0000821800000000, -0.0000639700000000 ] - [ -0.0003764600000000, 0.0003493800000000, -0.0006167900000000 ] - [ 0.0000311800000000, 0.0000180600000000, -0.0000561200000000 ] - [ -0.0000311800000000, -0.0000180600000000, -0.0000561200000000 ] - [ 0.0003764600000000, -0.0003493800000000, -0.0006167900000000 ] - [ -0.0001222700000000, 0.0000821800000000, -0.0000639700000000 ] - [ 0.0002531500000000, 0.0034010300000000, 0.0013329500000000 ] - [ -0.0000821800000000, -0.0001222700000000, -0.0000639700000000 ] - [ 0.0000180600000000, -0.0000311800000000, -0.0000561200000000 ] - [ -0.0034010300000000, 0.0002531500000000, 0.0013329500000000 ] - [ 0.0003493800000000, 0.0003764600000000, -0.0006167900000000 ] - [ -0.0000033600000000, 0.0000000800000000, 0.0004224000000000 ] - [ -0.0000000800000000, -0.0000033600000000, 0.0004224000000000 ] - [ 0.0000000800000000, 0.0000033600000000, 0.0004224000000000 ] - [ 0.0000033600000000, -0.0000000800000000, 0.0004224000000000 ] - [ -0.0000019100000000, -0.0000092500000000, -0.0003486800000000 ] - [ 0.0000092500000000, -0.0000019100000000, -0.0003486800000000 ] - [ -0.0000092500000000, 0.0000019100000000, -0.0003486800000000 ] - [ 0.0000019100000000, 0.0000092500000000, -0.0003486800000000 ] - [ -0.0011348500000000, -0.0013319000000000, -0.0012789000000000 ] - [ 0.0011348500000000, 0.0013319000000000, -0.0012789000000000 ] - [ -0.0001134000000000, -0.0000291700000000, -0.0000249700000000 ] - [ 0.0001134000000000, 0.0000291700000000, -0.0000249700000000 ] - [ 0.0013319000000000, -0.0011348500000000, -0.0012789000000000 ] - [ 0.0000291700000000, -0.0001134000000000, -0.0000249700000000 ] - [ -0.0013319000000000, 0.0011348500000000, -0.0012789000000000 ] - [ -0.0000291700000000, 0.0001134000000000, -0.0000249700000000 ] - [ -0.0013337200000000, 0.0011334200000000, -0.0012838700000000 ] - [ -0.0000294500000000, 0.0001140500000000, -0.0000257500000000 ] - [ 0.0013337200000000, -0.0011334200000000, -0.0012838700000000 ] - [ 0.0000294500000000, -0.0001140500000000, -0.0000257500000000 ] - [ 0.0011334200000000, 0.0013337200000000, -0.0012838700000000 ] - [ -0.0011334200000000, -0.0013337200000000, -0.0012838700000000 ] - [ 0.0001140500000000, 0.0000294500000000, -0.0000257500000000 ] - [ -0.0001140500000000, -0.0000294500000000, -0.0000257500000000 ] - [ -0.0000185100000000, -0.0000192100000000, -0.0004106200000000 ] - [ -0.0000192200000000, -0.0000185800000000, -0.0001172100000000 ] - [ -0.0000217000000000, -0.0000172900000000, -0.0009446300000000 ] - [ -0.0000180300000000, -0.0000187200000000, -0.0005948700000000 ] - [ -0.0000185800000000, 0.0000192200000000, -0.0001172100000000 ] - [ -0.0000187200000000, 0.0000180300000000, -0.0005948700000000 ] - [ -0.0000192100000000, 0.0000185100000000, -0.0004106200000000 ] - [ -0.0000172900000000, 0.0000217000000000, -0.0009446300000000 ] - [ 0.0000172900000000, -0.0000217000000000, -0.0009446300000000 ] - [ 0.0000192100000000, -0.0000185100000000, -0.0004106200000000 ] - [ 0.0000187200000000, -0.0000180300000000, -0.0005948700000000 ] - [ 0.0000185800000000, -0.0000192200000000, -0.0001172100000000 ] - [ 0.0000180300000000, 0.0000187200000000, -0.0005948700000000 ] - [ 0.0000217000000000, 0.0000172900000000, -0.0009446300000000 ] - [ 0.0000192200000000, 0.0000185800000000, -0.0001172100000000 ] - [ 0.0000185100000000, 0.0000192100000000, -0.0004106200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028157200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000009800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000009800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000022700000000 ] - [ -0.0005409400000000, -0.0002388000000000, -0.0000493700000000 ] - [ 0.0002388000000000, -0.0005409400000000, -0.0000493700000000 ] - [ -0.0002388000000000, 0.0005409400000000, -0.0000493700000000 ] - [ 0.0005409400000000, 0.0002388000000000, -0.0000493700000000 ] - [ -0.0000179800000000, -0.0000186800000000, 0.0003564400000000 ] - [ -0.0000218800000000, -0.0000268500000000, 0.0030804600000000 ] - [ -0.0000178800000000, -0.0000195500000000, 0.0001258900000000 ] - [ -0.0000194500000000, -0.0000198200000000, 0.0009369900000000 ] - [ -0.0000268500000000, 0.0000218800000000, 0.0030804600000000 ] - [ -0.0000198200000000, 0.0000194500000000, 0.0009369900000000 ] - [ -0.0000186800000000, 0.0000179800000000, 0.0003564400000000 ] - [ -0.0000195500000000, 0.0000178800000000, 0.0001258900000000 ] - [ 0.0000195500000000, -0.0000178800000000, 0.0001258900000000 ] - [ 0.0000186800000000, -0.0000179800000000, 0.0003564400000000 ] - [ 0.0000198200000000, -0.0000194500000000, 0.0009369900000000 ] - [ 0.0000268500000000, -0.0000218800000000, 0.0030804600000000 ] - [ 0.0000194500000000, 0.0000198200000000, 0.0009369900000000 ] - [ 0.0000178800000000, 0.0000195500000000, 0.0001258900000000 ] - [ 0.0000218800000000, 0.0000268500000000, 0.0030804600000000 ] - [ 0.0000179800000000, 0.0000186800000000, 0.0003564400000000 ] - [ 0.0005409600000000, 0.0002398400000000, -0.0000523500000000 ] - [ -0.0002398400000000, 0.0005409600000000, -0.0000523500000000 ] - [ 0.0002398400000000, -0.0005409600000000, -0.0000523500000000 ] - [ -0.0005409600000000, -0.0002398400000000, -0.0000523500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030540200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000001600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000018800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001439900000000, 0.0006565300000000, 0.0001051000000000 ] - [ -0.0004464100000000, -0.0004207900000000, -0.0003736300000000 ] - [ -0.0007095400000000, -0.0013737900000000, 0.0004965100000000 ] - [ -0.0006640500000000, 0.0003081400000000, -0.0001314900000000 ] - [ 0.0476958400000000, 0.0347784400000000, -0.0354358400000000 ] - [ -0.0006161400000000, -0.0000878300000000, 0.0001084800000000 ] - [ 0.0002662700000000, 0.0000926200000000, -0.0000339000000000 ] - [ -0.0002447900000000, -0.0000860600000000, 0.0000484400000000 ] - [ 0.0002067900000000, 0.0000334300000000, -0.0000061100000000 ] - [ -0.0002967500000000, -0.0001378600000000, -0.0000788100000000 ] - [ 0.0470164500000000, 0.0337181100000000, 0.0342656100000000 ] - [ -0.0006555200000000, -0.0001269700000000, -0.0001239900000000 ] - [ 0.0000862200000000, -0.0005963500000000, 0.0000673400000000 ] - [ -0.0005037200000000, 0.0004776200000000, -0.0004119500000000 ] - [ -0.0007845900000000, 0.0014529300000000, 0.0004540100000000 ] - [ -0.0007213300000000, -0.0002495100000000, -0.0001678600000000 ] - [ -0.0007095400000000, 0.0013737900000000, -0.0004965100000000 ] - [ -0.0006640500000000, -0.0003081400000000, 0.0001314900000000 ] - [ 0.0001439900000000, -0.0006565300000000, -0.0001051000000000 ] - [ -0.0004464100000000, 0.0004207900000000, 0.0003736300000000 ] - [ 0.0002662700000000, -0.0000926200000000, 0.0000339000000000 ] - [ -0.0002447900000000, 0.0000860600000000, -0.0000484400000000 ] - [ 0.0476958400000000, -0.0347784400000000, 0.0354358400000000 ] - [ -0.0006161400000000, 0.0000878300000000, -0.0001084800000000 ] - [ 0.0470164500000000, -0.0337181100000000, -0.0342656100000000 ] - [ -0.0006555200000000, 0.0001269700000000, 0.0001239900000000 ] - [ 0.0002067900000000, -0.0000334300000000, 0.0000061100000000 ] - [ -0.0002967500000000, 0.0001378600000000, 0.0000788100000000 ] - [ -0.0007845900000000, -0.0014529300000000, -0.0004540100000000 ] - [ -0.0007213300000000, 0.0002495100000000, 0.0001678600000000 ] - [ 0.0000862200000000, 0.0005963500000000, -0.0000673400000000 ] - [ -0.0005037200000000, -0.0004776200000000, 0.0004119500000000 ] - [ -0.0009675600000000, 0.0006728200000000, -0.0011318500000000 ] - [ -0.0009667100000000, 0.0006711700000000, 0.0011369500000000 ] - [ -0.0000619300000000, -0.0000982300000000, -0.0001133500000000 ] - [ -0.0000611600000000, -0.0000970200000000, 0.0001143800000000 ] - [ -0.0009675600000000, -0.0006728200000000, 0.0011318500000000 ] - [ -0.0009667100000000, -0.0006711700000000, -0.0011369500000000 ] - [ -0.0000619300000000, 0.0000982300000000, 0.0001133500000000 ] - [ -0.0000611600000000, 0.0000970200000000, -0.0001143800000000 ] - [ 0.0009312000000000, 0.0007009100000000, 0.0014339000000000 ] - [ -0.0003662900000000, -0.0000821500000000, -0.0001795200000000 ] - [ 0.0001657600000000, -0.0001287700000000, -0.0000672800000000 ] - [ -0.0001486500000000, -0.0000407000000000, -0.0000615300000000 ] - [ 0.0000115700000000, 0.0001700900000000, 0.0001826600000000 ] - [ -0.0000907800000000, -0.0000786300000000, 0.0000114900000000 ] - [ 0.0001647400000000, -0.0000151900000000, -0.0000627200000000 ] - [ -0.0001890500000000, 0.0001604300000000, -0.0002754600000000 ] - [ 0.0000960500000000, -0.0000842300000000, 0.0000100700000000 ] - [ -0.0002600700000000, 0.0000911800000000, 0.0002259700000000 ] - [ -0.0000583100000000, 0.0000985600000000, -0.0002333200000000 ] - [ -0.0001601100000000, -0.0001479200000000, -0.0000639800000000 ] - [ 0.0008831800000000, -0.0006520300000000, 0.0014041000000000 ] - [ -0.0004372500000000, 0.0001528000000000, -0.0002343400000000 ] - [ 0.0000879400000000, 0.0002064700000000, -0.0001298100000000 ] - [ -0.0002052000000000, 0.0000975200000000, -0.0000997700000000 ] - [ 0.0001657600000000, 0.0001287700000000, 0.0000672800000000 ] - [ -0.0001486500000000, 0.0000407000000000, 0.0000615300000000 ] - [ 0.0009312000000000, -0.0007009100000000, -0.0014339000000000 ] - [ -0.0003662900000000, 0.0000821500000000, 0.0001795200000000 ] - [ 0.0001647400000000, 0.0000151900000000, 0.0000627200000000 ] - [ -0.0001890500000000, -0.0001604300000000, 0.0002754600000000 ] - [ 0.0000115700000000, -0.0001700900000000, -0.0001826600000000 ] - [ -0.0000907800000000, 0.0000786300000000, -0.0000114900000000 ] - [ -0.0000583100000000, -0.0000985600000000, 0.0002333200000000 ] - [ -0.0001601100000000, 0.0001479200000000, 0.0000639800000000 ] - [ 0.0000960500000000, 0.0000842300000000, -0.0000100700000000 ] - [ -0.0002600700000000, -0.0000911800000000, -0.0002259700000000 ] - [ 0.0000879400000000, -0.0002064700000000, 0.0001298100000000 ] - [ -0.0002052000000000, -0.0000975200000000, 0.0000997700000000 ] - [ 0.0008831800000000, 0.0006520300000000, -0.0014041000000000 ] - [ -0.0004372500000000, -0.0001528000000000, 0.0002343400000000 ] - [ 0.0014797100000000, 0.0014318700000000, 0.0013315000000000 ] - [ -0.0005233300000000, 0.0000654600000000, 0.0000283200000000 ] - [ 0.0014750800000000, 0.0014303600000000, -0.0013338500000000 ] - [ -0.0005235400000000, 0.0000653600000000, -0.0000299100000000 ] - [ 0.0014750800000000, -0.0014303600000000, 0.0013338500000000 ] - [ -0.0005235400000000, -0.0000653600000000, 0.0000299100000000 ] - [ 0.0014797100000000, -0.0014318700000000, -0.0013315000000000 ] - [ -0.0005233300000000, -0.0000654600000000, -0.0000283200000000 ] - [ -0.1963136900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007409900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002673300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003763000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008984600000000, -0.0009229200000000, -0.0004846500000000 ] - [ 0.0009034300000000, 0.0009283500000000, -0.0004952000000000 ] - [ 0.0008984600000000, 0.0009229200000000, 0.0004846500000000 ] - [ 0.0009034300000000, -0.0009283500000000, 0.0004952000000000 ] - [ 0.0000030000000000, -0.0000543500000000, -0.0001777100000000 ] - [ 0.0000030400000000, 0.0000544400000000, -0.0001769200000000 ] - [ 0.0000030000000000, 0.0000543500000000, 0.0001777100000000 ] - [ 0.0000030400000000, -0.0000544400000000, 0.0001769200000000 ] - [ -0.0022021800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005045400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003263400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002094800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000887100000000, -0.0004975600000000, -0.0000893900000000 ] - [ 0.0002919100000000, 0.0000834300000000, 0.0001119500000000 ] - [ -0.0031496800000000, 0.0040810800000000, -0.0030339900000000 ] - [ 0.0006592500000000, -0.0000797100000000, 0.0001132500000000 ] - [ -0.0007233600000000, 0.0001169500000000, 0.0003383100000000 ] - [ 0.0003668900000000, -0.0002292700000000, -0.0001607500000000 ] - [ 0.0026265700000000, -0.0021619500000000, 0.0033817700000000 ] - [ 0.0005364100000000, 0.0001880800000000, -0.0002386400000000 ] - [ 0.0026666900000000, -0.0021950300000000, -0.0033865200000000 ] - [ 0.0005718800000000, 0.0001527300000000, 0.0002461600000000 ] - [ -0.0006851100000000, 0.0000789700000000, -0.0003335300000000 ] - [ 0.0003978200000000, -0.0002619500000000, 0.0001677900000000 ] - [ -0.0031159400000000, 0.0041173800000000, 0.0030480500000000 ] - [ 0.0006973800000000, -0.0000418400000000, -0.0001087600000000 ] - [ -0.0000521200000000, -0.0004607600000000, 0.0000934300000000 ] - [ 0.0003310600000000, 0.0001215900000000, -0.0001092000000000 ] - [ 0.0079251400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0080319700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000102800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000066700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036109200000000, -0.0000026400000000, 0.0031162400000000 ] - [ 0.0007351300000000, -0.0000001800000000, 0.0000446200000000 ] - [ -0.0036109200000000, 0.0000026400000000, -0.0031162400000000 ] - [ 0.0007351300000000, 0.0000001800000000, -0.0000446200000000 ] - [ 0.0026265700000000, 0.0021619500000000, -0.0033817700000000 ] - [ 0.0005364100000000, -0.0001880800000000, 0.0002386400000000 ] - [ -0.0007233600000000, -0.0001169500000000, -0.0003383100000000 ] - [ 0.0003668900000000, 0.0002292700000000, 0.0001607500000000 ] - [ -0.0031496800000000, -0.0040810800000000, 0.0030339900000000 ] - [ 0.0006592500000000, 0.0000797100000000, -0.0001132500000000 ] - [ -0.0000887100000000, 0.0004975600000000, 0.0000893900000000 ] - [ 0.0002919100000000, -0.0000834300000000, -0.0001119500000000 ] - [ -0.0000521200000000, 0.0004607600000000, -0.0000934300000000 ] - [ 0.0003310600000000, -0.0001215900000000, 0.0001092000000000 ] - [ -0.0031159400000000, -0.0041173800000000, -0.0030480500000000 ] - [ 0.0006973800000000, 0.0000418400000000, 0.0001087600000000 ] - [ -0.0006851100000000, -0.0000789700000000, 0.0003335300000000 ] - [ 0.0003978200000000, 0.0002619500000000, -0.0001677900000000 ] - [ 0.0026666900000000, 0.0021950300000000, 0.0033865200000000 ] - [ 0.0005718800000000, -0.0001527300000000, -0.0002461600000000 ] - [ -0.0003264400000000, 0.0000016200000000, -0.0007657600000000 ] - [ 0.0003150700000000, -0.0000016100000000, -0.0000173000000000 ] - [ -0.0003264400000000, -0.0000016200000000, 0.0007657600000000 ] - [ 0.0003150700000000, 0.0000016100000000, 0.0000173000000000 ] - [ 0.0000598700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000624200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000329700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000371900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003275700000000, -0.0004313000000000, 0.0003565000000000 ] - [ 0.0003157500000000, 0.0003157500000000, 0.0003251900000000 ] - [ -0.0001073800000000, -0.0001073800000000, 0.0021921000000000 ] - [ -0.0004313000000000, 0.0003275700000000, 0.0003565000000000 ] - [ -0.0334954000000000, -0.0334954000000000, 0.0484304900000000 ] - [ -0.0000417400000000, -0.0000327200000000, 0.0002587200000000 ] - [ -0.0000327200000000, -0.0000417400000000, 0.0002587200000000 ] - [ -0.0000777600000000, -0.0000777600000000, 0.0000666600000000 ] - [ 0.0000327200000000, 0.0000417400000000, 0.0002587200000000 ] - [ 0.0000777600000000, 0.0000777600000000, 0.0000666600000000 ] - [ 0.0334954000000000, 0.0334954000000000, 0.0484304900000000 ] - [ 0.0000417400000000, 0.0000327200000000, 0.0002587200000000 ] - [ 0.0002953300000000, 0.0004667100000000, 0.0003474500000000 ] - [ 0.0002838100000000, -0.0002838100000000, 0.0003145000000000 ] - [ -0.0001545100000000, 0.0001545100000000, 0.0021824100000000 ] - [ -0.0004667100000000, -0.0002953300000000, 0.0003474500000000 ] - [ 0.0001545100000000, -0.0001545100000000, 0.0021824100000000 ] - [ 0.0004667100000000, 0.0002953300000000, 0.0003474500000000 ] - [ -0.0002953300000000, -0.0004667100000000, 0.0003474500000000 ] - [ -0.0002838100000000, 0.0002838100000000, 0.0003145000000000 ] - [ 0.0000660800000000, -0.0000751300000000, 0.0002692500000000 ] - [ 0.0001121800000000, -0.0001121800000000, 0.0000778000000000 ] - [ 0.0346829400000000, -0.0346829400000000, 0.0493134700000000 ] - [ 0.0000751300000000, -0.0000660800000000, 0.0002692500000000 ] - [ -0.0346829400000000, 0.0346829400000000, 0.0493134700000000 ] - [ -0.0000751300000000, 0.0000660800000000, 0.0002692500000000 ] - [ -0.0000660800000000, 0.0000751300000000, 0.0002692500000000 ] - [ -0.0001121800000000, 0.0001121800000000, 0.0000778000000000 ] - [ 0.0001073800000000, 0.0001073800000000, 0.0021921000000000 ] - [ 0.0004313000000000, -0.0003275700000000, 0.0003565000000000 ] - [ -0.0003275700000000, 0.0004313000000000, 0.0003565000000000 ] - [ -0.0003157500000000, -0.0003157500000000, 0.0003251900000000 ] - [ -0.0024602900000000, 0.0007701800000000, -0.0012792600000000 ] - [ 0.0024602900000000, -0.0007701800000000, -0.0012792600000000 ] - [ -0.0001466500000000, -0.0001265800000000, -0.0000244000000000 ] - [ 0.0001466500000000, 0.0001265800000000, -0.0000244000000000 ] - [ 0.0024662700000000, 0.0007678900000000, -0.0012817200000000 ] - [ -0.0024662700000000, -0.0007678900000000, -0.0012817200000000 ] - [ 0.0001467500000000, -0.0001261000000000, -0.0000247200000000 ] - [ -0.0001467500000000, 0.0001261000000000, -0.0000247200000000 ] - [ -0.0005028000000000, -0.0005028000000000, -0.0017707100000000 ] - [ -0.0002556100000000, -0.0000233400000000, -0.0004036800000000 ] - [ -0.0000233400000000, -0.0002556100000000, -0.0004036800000000 ] - [ -0.0000357000000000, -0.0000357000000000, -0.0000607600000000 ] - [ 0.0002845300000000, -0.0000644600000000, -0.0004811800000000 ] - [ 0.0000657800000000, 0.0000657800000000, -0.0001387300000000 ] - [ 0.0005680400000000, 0.0005680400000000, -0.0007617100000000 ] - [ -0.0000644600000000, 0.0002845300000000, -0.0004811800000000 ] - [ -0.0005680400000000, -0.0005680400000000, -0.0007617100000000 ] - [ 0.0000644600000000, -0.0002845300000000, -0.0004811800000000 ] - [ -0.0002845300000000, 0.0000644600000000, -0.0004811800000000 ] - [ -0.0000657800000000, -0.0000657800000000, -0.0001387300000000 ] - [ -0.0005374200000000, 0.0005374200000000, -0.0017849300000000 ] - [ -0.0002896600000000, 0.0000562800000000, -0.0004147100000000 ] - [ -0.0000562800000000, 0.0002896600000000, -0.0004147100000000 ] - [ -0.0000694600000000, 0.0000694600000000, -0.0000718700000000 ] - [ 0.0000562800000000, -0.0002896600000000, -0.0004147100000000 ] - [ 0.0000694600000000, -0.0000694600000000, -0.0000718700000000 ] - [ 0.0005374200000000, -0.0005374200000000, -0.0017849300000000 ] - [ 0.0002896600000000, -0.0000562800000000, -0.0004147100000000 ] - [ -0.0005336200000000, 0.0005336200000000, -0.0007506100000000 ] - [ 0.0000995200000000, 0.0002514100000000, -0.0004719000000000 ] - [ -0.0002514100000000, -0.0000995200000000, -0.0004719000000000 ] - [ -0.0000321000000000, 0.0000321000000000, -0.0001267100000000 ] - [ 0.0002514100000000, 0.0000995200000000, -0.0004719000000000 ] - [ 0.0000321000000000, -0.0000321000000000, -0.0001267100000000 ] - [ 0.0005336200000000, -0.0005336200000000, -0.0007506100000000 ] - [ -0.0000995200000000, -0.0002514100000000, -0.0004719000000000 ] - [ 0.0000233400000000, 0.0002556100000000, -0.0004036800000000 ] - [ 0.0000357000000000, 0.0000357000000000, -0.0000607600000000 ] - [ 0.0005028000000000, 0.0005028000000000, -0.0017707100000000 ] - [ 0.0002556100000000, 0.0000233400000000, -0.0004036800000000 ] - [ -0.0007678900000000, -0.0024662700000000, -0.0012817200000000 ] - [ 0.0001261000000000, -0.0001467500000000, -0.0000247200000000 ] - [ 0.0007678900000000, 0.0024662700000000, -0.0012817200000000 ] - [ -0.0001261000000000, 0.0001467500000000, -0.0000247200000000 ] - [ -0.0007701800000000, 0.0024602900000000, -0.0012792600000000 ] - [ 0.0001265800000000, 0.0001466500000000, -0.0000244000000000 ] - [ 0.0007701800000000, -0.0024602900000000, -0.0012792600000000 ] - [ -0.0001265800000000, -0.0001466500000000, -0.0000244000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2200546000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004155500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004155500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002486400000000 ] - [ -0.0004888500000000, 0.0004888500000000, -0.0004734200000000 ] - [ -0.0004895700000000, -0.0004895700000000, -0.0004852500000000 ] - [ 0.0004895700000000, 0.0004895700000000, -0.0004852500000000 ] - [ 0.0004888500000000, -0.0004888500000000, -0.0004734200000000 ] - [ 0.0001771700000000, -0.0001771700000000, 0.0007644000000000 ] - [ 0.0001775200000000, 0.0001775200000000, 0.0007662500000000 ] - [ -0.0001775200000000, -0.0001775200000000, 0.0007662500000000 ] - [ -0.0001771700000000, 0.0001771700000000, 0.0007644000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025301300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008837400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008837400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001176300000000 ] - [ -0.0002733100000000, 0.0005218300000000, 0.0000392600000000 ] - [ -0.0000771900000000, -0.0000771900000000, -0.0000728900000000 ] - [ -0.0045343800000000, -0.0045343800000000, 0.0079901300000000 ] - [ 0.0005218300000000, -0.0002733100000000, 0.0000392600000000 ] - [ 0.0006035300000000, 0.0001555100000000, -0.0002278100000000 ] - [ -0.0002366200000000, 0.0002366200000000, 0.0001079400000000 ] - [ 0.0026770500000000, -0.0026770500000000, 0.0039986500000000 ] - [ -0.0001555100000000, -0.0006035300000000, -0.0002278100000000 ] - [ -0.0026770500000000, 0.0026770500000000, 0.0039986500000000 ] - [ 0.0001555100000000, 0.0006035300000000, -0.0002278100000000 ] - [ -0.0006035300000000, -0.0001555100000000, -0.0002278100000000 ] - [ 0.0002366200000000, -0.0002366200000000, 0.0001079400000000 ] - [ 0.0045343800000000, 0.0045343800000000, 0.0079901300000000 ] - [ -0.0005218300000000, 0.0002733100000000, 0.0000392600000000 ] - [ 0.0002733100000000, -0.0005218300000000, 0.0000392600000000 ] - [ 0.0000771900000000, 0.0000771900000000, -0.0000728900000000 ] - [ -0.0000020000000000, -0.0030134500000000, -0.0044463600000000 ] - [ 0.0000020000000000, 0.0030134500000000, -0.0044463600000000 ] - [ 0.0000001700000000, 0.0003731500000000, -0.0001482200000000 ] - [ -0.0000001700000000, -0.0003731500000000, -0.0001482200000000 ] - [ 0.0030134500000000, 0.0000020000000000, -0.0044463600000000 ] - [ -0.0003731500000000, -0.0000001700000000, -0.0001482200000000 ] - [ -0.0030134500000000, -0.0000020000000000, -0.0044463600000000 ] - [ 0.0003731500000000, 0.0000001700000000, -0.0001482200000000 ] - [ -0.0027182000000000, -0.0027182000000000, 0.0040007100000000 ] - [ 0.0001103900000000, -0.0006466600000000, -0.0002286900000000 ] - [ -0.0006466600000000, 0.0001103900000000, -0.0002286900000000 ] - [ 0.0001941800000000, 0.0001941800000000, 0.0001077400000000 ] - [ 0.0044369800000000, -0.0044369800000000, 0.0078986300000000 ] - [ -0.0005652800000000, -0.0002282400000000, 0.0000395800000000 ] - [ 0.0002282400000000, 0.0005652800000000, 0.0000395800000000 ] - [ 0.0000336800000000, -0.0000336800000000, -0.0000737500000000 ] - [ -0.0002282400000000, -0.0005652800000000, 0.0000395800000000 ] - [ -0.0000336800000000, 0.0000336800000000, -0.0000737500000000 ] - [ -0.0044369800000000, 0.0044369800000000, 0.0078986300000000 ] - [ 0.0005652800000000, 0.0002282400000000, 0.0000395800000000 ] - [ 0.0006466600000000, -0.0001103900000000, -0.0002286900000000 ] - [ -0.0001941800000000, -0.0001941800000000, 0.0001077400000000 ] - [ 0.0027182000000000, 0.0027182000000000, 0.0040007100000000 ] - [ -0.0001103900000000, 0.0006466600000000, -0.0002286900000000 ] - [ 0.0000459100000000, 0.0000002400000000, 0.0011988600000000 ] - [ -0.0001114900000000, 0.0000001100000000, 0.0001199500000000 ] - [ -0.0000459100000000, -0.0000002400000000, 0.0011988600000000 ] - [ 0.0001114900000000, -0.0000001100000000, 0.0001199500000000 ] - [ -0.0000002400000000, -0.0000459100000000, 0.0011988600000000 ] - [ 0.0000002400000000, 0.0000459100000000, 0.0011988600000000 ] - [ -0.0000001100000000, 0.0001114900000000, 0.0001199500000000 ] - [ 0.0000001100000000, -0.0001114900000000, 0.0001199500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0047022000000000, 0.0035582800000000, 0.0052854600000000 ] - [ -0.0005860700000000, 0.0000519700000000, 0.0000238000000000 ] - [ 0.0002960500000000, 0.0001431900000000, 0.0000674700000000 ] - [ -0.0002500400000000, -0.0001309800000000, -0.0001205200000000 ] - [ 0.0001135400000000, 0.0000797400000000, 0.0000779700000000 ] - [ -0.0002544600000000, -0.0002117200000000, 0.0000231500000000 ] - [ -0.0002655000000000, -0.0007394300000000, 0.0007574900000000 ] - [ -0.0001106500000000, 0.0001836800000000, -0.0001501600000000 ] - [ 0.0013077000000000, 0.0008126100000000, 0.0007665300000000 ] - [ -0.0005493700000000, -0.0001769800000000, -0.0002433800000000 ] - [ 0.0002475100000000, 0.0000462900000000, 0.0001542400000000 ] - [ -0.0002499700000000, -0.0001149800000000, -0.0000947700000000 ] - [ -0.0003838400000000, 0.0003936100000000, 0.0001635400000000 ] - [ -0.0006205900000000, 0.0005252400000000, -0.0007902300000000 ] - [ -0.0000486800000000, -0.0000794900000000, 0.0000385600000000 ] - [ -0.0000249600000000, 0.0000712900000000, -0.0001382500000000 ] - [ 0.0006884500000000, -0.0007739200000000, -0.0008308400000000 ] - [ -0.0004041800000000, 0.0002225900000000, 0.0002546700000000 ] - [ 0.0005584400000000, -0.0002662400000000, -0.0001250700000000 ] - [ -0.0002884200000000, 0.0000212000000000, 0.0000906800000000 ] - [ 0.0048609800000000, -0.0020690900000000, 0.0007205400000000 ] - [ -0.0010777800000000, 0.0003234400000000, -0.0007123200000000 ] - [ 0.0001267400000000, -0.0000174100000000, 0.0000981500000000 ] - [ -0.0001122000000000, -0.0000318700000000, -0.0000538500000000 ] - [ 0.0003886900000000, 0.0001921900000000, 0.0002026300000000 ] - [ -0.0003085300000000, 0.0000433100000000, 0.0000444000000000 ] - [ 0.0029356700000000, -0.0022095900000000, -0.0011523500000000 ] - [ -0.0006160300000000, 0.0001937800000000, 0.0001506100000000 ] - [ -0.0004485800000000, 0.0001559300000000, 0.0003718800000000 ] - [ -0.0006753700000000, -0.0010024400000000, 0.0005487300000000 ] - [ -0.0005366000000000, -0.0006310700000000, 0.0005439600000000 ] - [ 0.0001808200000000, 0.0008205300000000, -0.0006248100000000 ] - [ 0.0001181800000000, -0.0003407200000000, 0.0000000000000000 ] - [ -0.0001836800000000, 0.0000594100000000, 0.0000000000000000 ] - [ 0.0005580000000000, 0.0001797100000000, 0.0000000000000000 ] - [ -0.0005236600000000, 0.0000820800000000, 0.0000000000000000 ] - [ 0.0002814000000000, -0.0002623700000000, 0.0000000000000000 ] - [ -0.0004488000000000, 0.0000858900000000, 0.0000000000000000 ] - [ 0.0108459600000000, -0.0027955600000000, 0.0000000000000000 ] - [ -0.0014828500000000, -0.0003622400000000, 0.0000000000000000 ] - [ 0.0001135400000000, 0.0000797400000000, -0.0000779700000000 ] - [ -0.0002544600000000, -0.0002117200000000, -0.0000231500000000 ] - [ -0.0002655000000000, -0.0007394300000000, -0.0007574900000000 ] - [ -0.0001106500000000, 0.0001836800000000, 0.0001501600000000 ] - [ 0.0047022000000000, 0.0035582800000000, -0.0052854600000000 ] - [ -0.0005860700000000, 0.0000519700000000, -0.0000238000000000 ] - [ 0.0002960500000000, 0.0001431900000000, -0.0000674700000000 ] - [ -0.0002500400000000, -0.0001309800000000, 0.0001205200000000 ] - [ -0.0004485800000000, 0.0001559300000000, -0.0003718800000000 ] - [ -0.0006753700000000, -0.0010024400000000, -0.0005487300000000 ] - [ -0.0005366000000000, -0.0006310700000000, -0.0005439600000000 ] - [ 0.0001808200000000, 0.0008205300000000, 0.0006248100000000 ] - [ 0.0003886900000000, 0.0001921900000000, -0.0002026300000000 ] - [ -0.0003085300000000, 0.0000433100000000, -0.0000444000000000 ] - [ 0.0029356700000000, -0.0022095900000000, 0.0011523500000000 ] - [ -0.0006160300000000, 0.0001937800000000, -0.0001506100000000 ] - [ 0.0048609800000000, -0.0020690900000000, -0.0007205400000000 ] - [ -0.0010777800000000, 0.0003234400000000, 0.0007123200000000 ] - [ 0.0001267400000000, -0.0000174100000000, -0.0000981500000000 ] - [ -0.0001122000000000, -0.0000318700000000, 0.0000538500000000 ] - [ 0.0006884500000000, -0.0007739200000000, 0.0008308400000000 ] - [ -0.0004041800000000, 0.0002225900000000, -0.0002546700000000 ] - [ 0.0005584400000000, -0.0002662400000000, 0.0001250700000000 ] - [ -0.0002884200000000, 0.0000212000000000, -0.0000906800000000 ] - [ -0.0003838400000000, 0.0003936100000000, -0.0001635400000000 ] - [ -0.0006205900000000, 0.0005252400000000, 0.0007902300000000 ] - [ -0.0000486800000000, -0.0000794900000000, -0.0000385600000000 ] - [ -0.0000249600000000, 0.0000712900000000, 0.0001382500000000 ] - [ 0.0013077000000000, 0.0008126100000000, -0.0007665300000000 ] - [ -0.0005493700000000, -0.0001769800000000, 0.0002433800000000 ] - [ 0.0002475100000000, 0.0000462900000000, -0.0001542400000000 ] - [ -0.0002499700000000, -0.0001149800000000, 0.0000947700000000 ] - [ 0.0041792200000000, -0.0015980300000000, 0.0000000000000000 ] - [ -0.0011341000000000, -0.0001294600000000, 0.0000000000000000 ] - [ 0.0008396800000000, -0.0006543500000000, 0.0000000000000000 ] - [ -0.0004200400000000, 0.0002891100000000, 0.0000000000000000 ] - [ 0.0005209900000000, 0.0003536200000000, 0.0000000000000000 ] - [ -0.0006055700000000, -0.0001496200000000, 0.0000000000000000 ] - [ 0.0003095700000000, -0.0002947800000000, 0.0000000000000000 ] - [ -0.0002649400000000, 0.0000135900000000, 0.0000000000000000 ] - [ -0.0000694100000000, -0.0000616000000000, -0.0002499700000000 ] - [ 0.0003101400000000, 0.0001023500000000, -0.0000554300000000 ] - [ -0.0031477900000000, 0.0041080300000000, -0.0044842500000000 ] - [ 0.0006753000000000, -0.0004772200000000, 0.0005412000000000 ] - [ 0.0026434800000000, 0.0021766100000000, 0.0026913400000000 ] - [ 0.0005521100000000, -0.0000972200000000, -0.0001334400000000 ] - [ -0.0007011300000000, -0.0001700200000000, 0.0006234700000000 ] - [ 0.0003808400000000, 0.0002457400000000, -0.0002161800000000 ] - [ 0.0026434800000000, 0.0021766100000000, -0.0026913400000000 ] - [ 0.0005521100000000, -0.0000972200000000, 0.0001334400000000 ] - [ -0.0007011300000000, -0.0001700200000000, -0.0006234700000000 ] - [ 0.0003808400000000, 0.0002457400000000, 0.0002161800000000 ] - [ -0.0000694100000000, -0.0000616000000000, 0.0002499700000000 ] - [ 0.0003101400000000, 0.0001023500000000, 0.0000554300000000 ] - [ -0.0031477900000000, 0.0041080300000000, 0.0044842500000000 ] - [ 0.0006753000000000, -0.0004772200000000, -0.0005412000000000 ] - [ -0.0495514900000000, -0.0074766300000000, 0.0000000000000000 ] - [ 0.0009602200000000, -0.0000895300000000, 0.0000000000000000 ] - [ -0.0004903900000000, -0.0000893300000000, 0.0000000000000000 ] - [ 0.0003346900000000, 0.0000244600000000, 0.0000000000000000 ] - [ 0.0051876300000000, -0.0020117900000000, 0.0000000000000000 ] - [ 0.0051199000000000, 0.0024545000000000, 0.0000000000000000 ] - [ 0.0000349500000000, 0.0001051400000000, 0.0000000000000000 ] - [ 0.0000348900000000, -0.0001310800000000, 0.0000000000000000 ] - [ -0.0019815800000000, 0.0019969900000000, 0.0000000000000000 ] - [ 0.0006713700000000, -0.0001053700000000, 0.0000000000000000 ] - [ -0.0019763600000000, -0.0024715200000000, 0.0000000000000000 ] - [ 0.0006726400000000, 0.0001324900000000, 0.0000000000000000 ] - [ 0.0007277200000000, -0.0010907200000000, 0.0000000000000000 ] - [ 0.0004935900000000, 0.0005693700000000, 0.0000000000000000 ] - [ 0.0042163300000000, 0.0073119600000000, 0.0000000000000000 ] - [ 0.0021734600000000, -0.0010838900000000, 0.0000000000000000 ] - [ -0.0002663300000000, 0.0003737400000000, -0.0000070600000000 ] - [ 0.0001940000000000, -0.0001075400000000, -0.0000475900000000 ] - [ 0.0003377300000000, -0.0012390400000000, 0.0028930400000000 ] - [ 0.0012851500000000, 0.0002181900000000, -0.0003464100000000 ] - [ -0.0013268200000000, -0.0011899700000000, -0.0016318400000000 ] - [ 0.0007170100000000, 0.0001177100000000, 0.0000887500000000 ] - [ -0.0001795800000000, 0.0003517300000000, -0.0000118500000000 ] - [ 0.0003572800000000, -0.0000746900000000, 0.0000491600000000 ] - [ -0.0000805800000000, -0.0001731500000000, 0.0000000000000000 ] - [ 0.0002611900000000, 0.0003208100000000, 0.0000000000000000 ] - [ 0.0002599600000000, 0.0003194200000000, 0.0000000000000000 ] - [ -0.0000805200000000, -0.0001726700000000, 0.0000000000000000 ] - [ -0.0006564500000000, 0.0002992700000000, 0.0000000000000000 ] - [ 0.0003887500000000, -0.0000209200000000, 0.0000000000000000 ] - [ -0.0007282000000000, 0.0001856400000000, 0.0000000000000000 ] - [ 0.0004613200000000, -0.0000720400000000, 0.0000000000000000 ] - [ -0.0000293600000000, -0.0001842900000000, 0.0000000000000000 ] - [ 0.0004135800000000, -0.0003001800000000, 0.0000000000000000 ] - [ -0.0000107600000000, 0.0000724300000000, 0.0000000000000000 ] - [ 0.0001580800000000, 0.0000204900000000, 0.0000000000000000 ] - [ -0.0008673000000000, -0.0004150400000000, 0.0000000000000000 ] - [ 0.0006091600000000, 0.0000865700000000, 0.0000000000000000 ] - [ -0.0003493400000000, 0.0000872800000000, 0.0000000000000000 ] - [ 0.0003196500000000, 0.0001042200000000, 0.0000000000000000 ] - [ -0.0013268200000000, -0.0011899700000000, 0.0016318400000000 ] - [ 0.0007170100000000, 0.0001177100000000, -0.0000887500000000 ] - [ -0.0001795800000000, 0.0003517300000000, 0.0000118500000000 ] - [ 0.0003572800000000, -0.0000746900000000, -0.0000491600000000 ] - [ -0.0002663300000000, 0.0003737400000000, 0.0000070600000000 ] - [ 0.0001940000000000, -0.0001075400000000, 0.0000475900000000 ] - [ 0.0003377300000000, -0.0012390400000000, -0.0028930400000000 ] - [ 0.0012851500000000, 0.0002181900000000, 0.0003464100000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0047189900000000, -0.0036186700000000, -0.0054116100000000 ] - [ 0.0006485000000000, 0.0000110300000000, 0.0000224000000000 ] - [ -0.0002341300000000, -0.0000807600000000, -0.0000213700000000 ] - [ 0.0002992000000000, 0.0001795700000000, 0.0001489200000000 ] - [ -0.0000728200000000, -0.0000391700000000, -0.0000965000000000 ] - [ 0.0002974100000000, 0.0002544100000000, -0.0000453500000000 ] - [ 0.0003156900000000, 0.0007894800000000, -0.0007878600000000 ] - [ 0.0001699100000000, -0.0001250700000000, 0.0001099200000000 ] - [ -0.0013545500000000, -0.0008601100000000, -0.0007942900000000 ] - [ 0.0004910900000000, 0.0001190200000000, 0.0002033900000000 ] - [ -0.0002886700000000, -0.0000870700000000, -0.0001731700000000 ] - [ 0.0002069400000000, 0.0000714000000000, 0.0000724800000000 ] - [ 0.0003226300000000, -0.0003338400000000, -0.0002084300000000 ] - [ 0.0005683400000000, -0.0004719800000000, 0.0007581000000000 ] - [ 0.0000007200000000, 0.0001285500000000, -0.0000669200000000 ] - [ -0.0000382500000000, -0.0000091600000000, 0.0000927900000000 ] - [ -0.0006352100000000, 0.0007238700000000, 0.0008004000000000 ] - [ 0.0004660300000000, -0.0002844800000000, -0.0002985300000000 ] - [ -0.0004990200000000, 0.0002043100000000, 0.0000799000000000 ] - [ 0.0003379100000000, -0.0000696000000000, -0.0001191300000000 ] - [ -0.0046355000000000, 0.0020265400000000, -0.0008242100000000 ] - [ 0.0011458500000000, -0.0003827300000000, 0.0007594400000000 ] - [ -0.0000868000000000, -0.0000229900000000, -0.0000807600000000 ] - [ 0.0001546100000000, -0.0000112100000000, 0.0000748800000000 ] - [ -0.0004296200000000, -0.0001513800000000, -0.0001854300000000 ] - [ 0.0002657000000000, -0.0000010200000000, -0.0000236100000000 ] - [ -0.0029650200000000, 0.0022479200000000, 0.0011662800000000 ] - [ 0.0005584600000000, -0.0001357300000000, -0.0001104100000000 ] - [ 0.0003871300000000, -0.0002147800000000, -0.0003283900000000 ] - [ 0.0006212100000000, 0.0009504400000000, -0.0005102900000000 ] - [ 0.0004867000000000, 0.0005802200000000, -0.0005123000000000 ] - [ -0.0002441100000000, -0.0008902000000000, 0.0006751700000000 ] - [ -0.0001202400000000, 0.0003395700000000, 0.0000000000000000 ] - [ 0.0001853600000000, -0.0000587600000000, 0.0000000000000000 ] - [ -0.0005595400000000, -0.0001765300000000, 0.0000000000000000 ] - [ 0.0005263000000000, -0.0000844100000000, 0.0000000000000000 ] - [ -0.0002811100000000, 0.0002600600000000, 0.0000000000000000 ] - [ 0.0004509200000000, -0.0000841900000000, 0.0000000000000000 ] - [ -0.0113531800000000, 0.0030525700000000, 0.0000000000000000 ] - [ 0.0014810400000000, 0.0003610900000000, 0.0000000000000000 ] - [ -0.0000728200000000, -0.0000391700000000, 0.0000965000000000 ] - [ 0.0002974100000000, 0.0002544100000000, 0.0000453500000000 ] - [ 0.0003156900000000, 0.0007894800000000, 0.0007878600000000 ] - [ 0.0001699100000000, -0.0001250700000000, -0.0001099200000000 ] - [ -0.0047189900000000, -0.0036186700000000, 0.0054116100000000 ] - [ 0.0006485000000000, 0.0000110300000000, -0.0000224000000000 ] - [ -0.0002341300000000, -0.0000807600000000, 0.0000213700000000 ] - [ 0.0002992000000000, 0.0001795700000000, -0.0001489200000000 ] - [ 0.0003871300000000, -0.0002147800000000, 0.0003283900000000 ] - [ 0.0006212100000000, 0.0009504400000000, 0.0005102900000000 ] - [ 0.0004867000000000, 0.0005802200000000, 0.0005123000000000 ] - [ -0.0002441100000000, -0.0008902000000000, -0.0006751700000000 ] - [ -0.0004296200000000, -0.0001513800000000, 0.0001854300000000 ] - [ 0.0002657000000000, -0.0000010200000000, 0.0000236100000000 ] - [ -0.0029650200000000, 0.0022479200000000, -0.0011662800000000 ] - [ 0.0005584600000000, -0.0001357300000000, 0.0001104100000000 ] - [ -0.0046355000000000, 0.0020265400000000, 0.0008242100000000 ] - [ 0.0011458500000000, -0.0003827300000000, -0.0007594400000000 ] - [ -0.0000868000000000, -0.0000229900000000, 0.0000807600000000 ] - [ 0.0001546100000000, -0.0000112100000000, -0.0000748800000000 ] - [ -0.0006352100000000, 0.0007238700000000, -0.0008004000000000 ] - [ 0.0004660300000000, -0.0002844800000000, 0.0002985300000000 ] - [ -0.0004990200000000, 0.0002043100000000, -0.0000799000000000 ] - [ 0.0003379100000000, -0.0000696000000000, 0.0001191300000000 ] - [ 0.0003226300000000, -0.0003338400000000, 0.0002084300000000 ] - [ 0.0005683400000000, -0.0004719800000000, -0.0007581000000000 ] - [ 0.0000007200000000, 0.0001285500000000, 0.0000669200000000 ] - [ -0.0000382500000000, -0.0000091600000000, -0.0000927900000000 ] - [ -0.0013545500000000, -0.0008601100000000, 0.0007942900000000 ] - [ 0.0004910900000000, 0.0001190200000000, -0.0002033900000000 ] - [ -0.0002886700000000, -0.0000870700000000, 0.0001731700000000 ] - [ 0.0002069400000000, 0.0000714000000000, -0.0000724800000000 ] - [ -0.0041341300000000, 0.0014865600000000, 0.0000000000000000 ] - [ 0.0011413500000000, 0.0001351900000000, 0.0000000000000000 ] - [ -0.0008403400000000, 0.0006530100000000, 0.0000000000000000 ] - [ 0.0004202900000000, -0.0002906500000000, 0.0000000000000000 ] - [ -0.0005205700000000, -0.0003538700000000, 0.0000000000000000 ] - [ 0.0006033300000000, 0.0001498300000000, 0.0000000000000000 ] - [ -0.0003116400000000, 0.0002950000000000, 0.0000000000000000 ] - [ 0.0002673700000000, -0.0000136400000000, 0.0000000000000000 ] - [ 0.0000688000000000, 0.0000614300000000, 0.0002519000000000 ] - [ -0.0003099600000000, -0.0001024700000000, 0.0000563700000000 ] - [ 0.0031157400000000, -0.0040916000000000, 0.0044878000000000 ] - [ -0.0006787900000000, 0.0004794600000000, -0.0005438700000000 ] - [ -0.0026521100000000, -0.0021814300000000, -0.0027058600000000 ] - [ -0.0005544200000000, 0.0000975500000000, 0.0001335000000000 ] - [ 0.0007055700000000, 0.0001702300000000, -0.0006258800000000 ] - [ -0.0003807800000000, -0.0002453300000000, 0.0002152200000000 ] - [ -0.0026521100000000, -0.0021814300000000, 0.0027058600000000 ] - [ -0.0005544200000000, 0.0000975500000000, -0.0001335000000000 ] - [ 0.0007055700000000, 0.0001702300000000, 0.0006258800000000 ] - [ -0.0003807800000000, -0.0002453300000000, -0.0002152200000000 ] - [ 0.0000688000000000, 0.0000614300000000, -0.0002519000000000 ] - [ -0.0003099600000000, -0.0001024700000000, -0.0000563700000000 ] - [ 0.0031157400000000, -0.0040916000000000, -0.0044878000000000 ] - [ -0.0006787900000000, 0.0004794600000000, 0.0005438700000000 ] - [ 0.0498027300000000, 0.0074991100000000, 0.0000000000000000 ] - [ -0.0010001600000000, 0.0000522100000000, 0.0000000000000000 ] - [ 0.0004502400000000, 0.0000497300000000, 0.0000000000000000 ] - [ -0.0003720300000000, -0.0000624500000000, 0.0000000000000000 ] - [ -0.0051574100000000, 0.0020158900000000, 0.0000000000000000 ] - [ -0.0052272300000000, -0.0024626400000000, 0.0000000000000000 ] - [ -0.0000697700000000, -0.0000701800000000, 0.0000000000000000 ] - [ -0.0000690700000000, 0.0001665100000000, 0.0000000000000000 ] - [ 0.0020237700000000, -0.0020287000000000, 0.0000000000000000 ] - [ -0.0006379000000000, 0.0000691800000000, 0.0000000000000000 ] - [ 0.0020295100000000, 0.0024484200000000, 0.0000000000000000 ] - [ -0.0006333300000000, -0.0001698200000000, 0.0000000000000000 ] - [ -0.0006898500000000, 0.0011294900000000, 0.0000000000000000 ] - [ -0.0004541000000000, -0.0005328900000000, 0.0000000000000000 ] - [ -0.0041730800000000, -0.0072129700000000, 0.0000000000000000 ] - [ -0.0021600600000000, 0.0011342400000000, 0.0000000000000000 ] - [ 0.0002657700000000, -0.0003747500000000, 0.0000075500000000 ] - [ -0.0001933500000000, 0.0001084100000000, 0.0000476000000000 ] - [ -0.0003393100000000, 0.0012439400000000, -0.0029189100000000 ] - [ -0.0012868700000000, -0.0002202700000000, 0.0003444900000000 ] - [ 0.0013226100000000, 0.0011911900000000, 0.0016360300000000 ] - [ -0.0007168000000000, -0.0001187300000000, -0.0000905800000000 ] - [ 0.0001763700000000, -0.0003571100000000, 0.0000125100000000 ] - [ -0.0003563900000000, 0.0000741200000000, -0.0000494600000000 ] - [ 0.0000471600000000, 0.0001394800000000, 0.0000000000000000 ] - [ -0.0002961400000000, -0.0003549600000000, 0.0000000000000000 ] - [ -0.0002974400000000, -0.0003576200000000, 0.0000000000000000 ] - [ 0.0000434700000000, 0.0001375600000000, 0.0000000000000000 ] - [ 0.0006170400000000, -0.0002602100000000, 0.0000000000000000 ] - [ -0.0004295100000000, 0.0000611300000000, 0.0000000000000000 ] - [ 0.0006909600000000, -0.0001452900000000, 0.0000000000000000 ] - [ -0.0004989400000000, 0.0001091400000000, 0.0000000000000000 ] - [ 0.0000688600000000, 0.0001468000000000, 0.0000000000000000 ] - [ -0.0003762100000000, 0.0002618700000000, 0.0000000000000000 ] - [ 0.0000482400000000, -0.0001111000000000, 0.0000000000000000 ] - [ -0.0001171500000000, -0.0000619900000000, 0.0000000000000000 ] - [ 0.0009023600000000, 0.0004493800000000, 0.0000000000000000 ] - [ -0.0005732700000000, -0.0000499200000000, 0.0000000000000000 ] - [ 0.0003821500000000, -0.0000540000000000, 0.0000000000000000 ] - [ -0.0002838900000000, -0.0000691800000000, 0.0000000000000000 ] - [ 0.0013226100000000, 0.0011911900000000, -0.0016360300000000 ] - [ -0.0007168000000000, -0.0001187300000000, 0.0000905800000000 ] - [ 0.0001763700000000, -0.0003571100000000, -0.0000125100000000 ] - [ -0.0003563900000000, 0.0000741200000000, 0.0000494600000000 ] - [ 0.0002657700000000, -0.0003747500000000, -0.0000075500000000 ] - [ -0.0001933500000000, 0.0001084100000000, -0.0000476000000000 ] - [ -0.0003393100000000, 0.0012439400000000, 0.0029189100000000 ] - [ -0.0012868700000000, -0.0002202700000000, -0.0003444900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0046377800000000, 0.0046377800000000, 0.0069649500000000 ] - [ 0.0001395300000000, -0.0000170100000000, 0.0001569800000000 ] - [ -0.0000170100000000, 0.0001395300000000, 0.0001569800000000 ] - [ 0.0000981700000000, 0.0000981700000000, 0.0000973500000000 ] - [ 0.0001188900000000, -0.0001120200000000, -0.0001364300000000 ] - [ -0.0001072800000000, -0.0001072800000000, -0.0001626700000000 ] - [ 0.0012322400000000, 0.0012322400000000, -0.0018212400000000 ] - [ -0.0001120200000000, 0.0001188900000000, -0.0001364300000000 ] - [ -0.0004358200000000, -0.0004358200000000, -0.0023137600000000 ] - [ -0.0000086100000000, -0.0000470000000000, -0.0001237600000000 ] - [ -0.0000470000000000, -0.0000086100000000, -0.0001237600000000 ] - [ -0.0000626700000000, -0.0000626700000000, -0.0000765800000000 ] - [ 0.0003676700000000, -0.0002811200000000, -0.0002868400000000 ] - [ -0.0011388800000000, 0.0007650000000000, -0.0013938500000000 ] - [ 0.0000301800000000, 0.0000962200000000, -0.0001151900000000 ] - [ -0.0001252800000000, 0.0000999400000000, -0.0001283600000000 ] - [ 0.0007650000000000, -0.0011388800000000, -0.0013938500000000 ] - [ 0.0000999400000000, -0.0001252800000000, -0.0001283600000000 ] - [ -0.0002811200000000, 0.0003676700000000, -0.0002868400000000 ] - [ 0.0000962200000000, 0.0000301800000000, -0.0001151900000000 ] - [ -0.0009219600000000, 0.0003710800000000, 0.0026412100000000 ] - [ -0.0001737300000000, 0.0000403100000000, 0.0002256700000000 ] - [ 0.0000894900000000, -0.0000438300000000, 0.0001263200000000 ] - [ -0.0000029200000000, -0.0000675000000000, 0.0000896700000000 ] - [ 0.0000403100000000, -0.0001737300000000, 0.0002256700000000 ] - [ -0.0000675000000000, -0.0000029200000000, 0.0000896700000000 ] - [ 0.0003710800000000, -0.0009219600000000, 0.0026412100000000 ] - [ -0.0000438300000000, 0.0000894900000000, 0.0001263200000000 ] - [ -0.0000260200000000, -0.0001582900000000, 0.0002430500000000 ] - [ -0.0012626500000000, -0.0012626500000000, 0.0012452900000000 ] - [ 0.0001421600000000, 0.0001421600000000, 0.0001720100000000 ] - [ -0.0001582900000000, -0.0000260200000000, 0.0002430500000000 ] - [ 0.0000002300000000, 0.0000018000000000, -0.0004132500000000 ] - [ 0.0000003200000000, -0.0000006100000000, -0.0001188300000000 ] - [ 0.0000006000000000, -0.0000013700000000, -0.0009463500000000 ] - [ -0.0000000900000000, -0.0000001200000000, -0.0005949300000000 ] - [ -0.0000006800000000, -0.0000000100000000, 0.0003597800000000 ] - [ 0.0000009700000000, -0.0000002800000000, 0.0001283200000000 ] - [ 0.0000165800000000, 0.0000001500000000, 0.0030826800000000 ] - [ -0.0000004400000000, 0.0000003200000000, 0.0009376600000000 ] - [ -0.0000600400000000, 0.0001731200000000, -0.0000945700000000 ] - [ 0.0001789700000000, 0.0001789700000000, -0.0001066300000000 ] - [ -0.0011808000000000, -0.0011808000000000, -0.0017840200000000 ] - [ 0.0001731200000000, -0.0000600400000000, -0.0000945700000000 ] - [ -0.0047832300000000, -0.0047832300000000, 0.0071158600000000 ] - [ -0.0000815300000000, 0.0000738300000000, 0.0001198700000000 ] - [ 0.0000738300000000, -0.0000815300000000, 0.0001198700000000 ] - [ -0.0000404000000000, -0.0000404000000000, 0.0000578700000000 ] - [ -0.0000285700000000, 0.0001026400000000, 0.0002086500000000 ] - [ 0.0012014600000000, 0.0012014600000000, 0.0011970100000000 ] - [ -0.0001995500000000, -0.0001995500000000, 0.0001339900000000 ] - [ 0.0001026400000000, -0.0000285700000000, 0.0002086500000000 ] - [ -0.0000997200000000, 0.0002338200000000, 0.0001861500000000 ] - [ -0.0000019300000000, 0.0000731200000000, 0.0000357700000000 ] - [ -0.0003994400000000, 0.0010878400000000, 0.0027030200000000 ] - [ -0.0000145800000000, -0.0000316100000000, 0.0000871200000000 ] - [ 0.0010878400000000, -0.0003994400000000, 0.0027030200000000 ] - [ 0.0002338200000000, -0.0000997200000000, 0.0001861500000000 ] - [ -0.0000316100000000, -0.0000145800000000, 0.0000871200000000 ] - [ 0.0000731200000000, -0.0000019300000000, 0.0000357700000000 ] - [ -0.0006998000000000, 0.0010792600000000, -0.0013497700000000 ] - [ -0.0000428200000000, 0.0000686800000000, -0.0000900700000000 ] - [ 0.0003385400000000, -0.0004273700000000, -0.0002466300000000 ] - [ -0.0000378300000000, -0.0000880200000000, -0.0000751200000000 ] - [ -0.0004273700000000, 0.0003385400000000, -0.0002466300000000 ] - [ 0.0010792600000000, -0.0006998000000000, -0.0013497700000000 ] - [ -0.0000880200000000, -0.0000378300000000, -0.0000751200000000 ] - [ 0.0000686800000000, -0.0000428200000000, -0.0000900700000000 ] - [ 0.0003747700000000, 0.0003747700000000, -0.0022945400000000 ] - [ -0.0000503100000000, -0.0000120900000000, -0.0000819500000000 ] - [ -0.0000120900000000, -0.0000503100000000, -0.0000819500000000 ] - [ -0.0000073500000000, -0.0000073500000000, -0.0000212600000000 ] - [ 0.0000001500000000, 0.0000165800000000, 0.0030826800000000 ] - [ -0.0000000100000000, -0.0000006800000000, 0.0003597800000000 ] - [ 0.0000003200000000, -0.0000004400000000, 0.0009376600000000 ] - [ -0.0000002800000000, 0.0000009700000000, 0.0001283200000000 ] - [ -0.0000013700000000, 0.0000006000000000, -0.0009463500000000 ] - [ 0.0000018000000000, 0.0000002300000000, -0.0004132500000000 ] - [ -0.0000001200000000, -0.0000000900000000, -0.0005949300000000 ] - [ -0.0000006100000000, 0.0000003200000000, -0.0001188300000000 ] - [ -0.0000926500000000, 0.0001123100000000, 0.0000410000000000 ] - [ 0.0001110200000000, 0.0001110200000000, -0.0000732400000000 ] - [ -0.0030134400000000, -0.0030134400000000, 0.0079077900000000 ] - [ 0.0001123100000000, -0.0000926500000000, 0.0000410000000000 ] - [ 0.0033709100000000, 0.0033709100000000, 0.0039859400000000 ] - [ -0.0002431400000000, 0.0003341000000000, -0.0002276700000000 ] - [ 0.0003341000000000, -0.0002431400000000, -0.0002276700000000 ] - [ -0.0001643900000000, -0.0001643900000000, 0.0001077100000000 ] - [ -0.0033966600000000, -0.0033966600000000, 0.0040131200000000 ] - [ 0.0002424900000000, -0.0003363100000000, -0.0002311700000000 ] - [ -0.0003363100000000, 0.0002424900000000, -0.0002311700000000 ] - [ 0.0001649600000000, 0.0001649600000000, 0.0001071700000000 ] - [ 0.0000917500000000, -0.0001127000000000, 0.0000375400000000 ] - [ -0.0001115800000000, -0.0001115800000000, -0.0000753800000000 ] - [ 0.0030717900000000, 0.0030717900000000, 0.0079797400000000 ] - [ -0.0001127000000000, 0.0000917500000000, 0.0000375400000000 ] - [ 0.0000269500000000, 0.0000269500000000, -0.0443632400000000 ] - [ -0.0000180900000000, -0.0000184000000000, -0.0002097600000000 ] - [ -0.0000184000000000, -0.0000180900000000, -0.0002097600000000 ] - [ -0.0000176400000000, -0.0000176400000000, -0.0001247600000000 ] - [ -0.0000238300000000, 0.0000158000000000, -0.0021583900000000 ] - [ -0.0000102200000000, 0.0000216900000000, -0.0021584400000000 ] - [ -0.0000165800000000, 0.0000168600000000, -0.0001636100000000 ] - [ -0.0000184000000000, 0.0000184100000000, -0.0001603900000000 ] - [ 0.0000216900000000, -0.0000102200000000, -0.0021584400000000 ] - [ 0.0000184100000000, -0.0000184000000000, -0.0001603900000000 ] - [ 0.0000158000000000, -0.0000238300000000, -0.0021583900000000 ] - [ 0.0000168600000000, -0.0000165800000000, -0.0001636100000000 ] - [ 0.0000172900000000, 0.0000209400000000, -0.0000365800000000 ] - [ 0.0000178200000000, 0.0000178200000000, -0.0008134600000000 ] - [ 0.0000011700000000, 0.0000011700000000, -0.0037794900000000 ] - [ 0.0000209400000000, 0.0000172900000000, -0.0000365800000000 ] - [ -0.0000117700000000, 0.0004689000000000, -0.0000072900000000 ] - [ -0.0000226300000000, 0.0000065100000000, -0.0000032100000000 ] - [ 0.0025013900000000, -0.0016146700000000, 0.0015223900000000 ] - [ -0.0011633300000000, -0.0002249200000000, 0.0001854200000000 ] - [ -0.0016146700000000, 0.0025013900000000, 0.0015223900000000 ] - [ 0.0004689000000000, -0.0000117700000000, -0.0000072900000000 ] - [ -0.0002249200000000, -0.0011633300000000, 0.0001854200000000 ] - [ 0.0000065100000000, -0.0000226300000000, -0.0000032100000000 ] - [ -0.0000159800000000, -0.0000176400000000, 0.0002371400000000 ] - [ -0.0000193100000000, -0.0000193100000000, 0.0009913900000000 ] - [ -0.0000163700000000, -0.0000163700000000, 0.0009944300000000 ] - [ -0.0000176400000000, -0.0000159800000000, 0.0002371400000000 ] - [ -0.0000192800000000, 0.0000180500000000, 0.0007831100000000 ] - [ -0.0000184200000000, 0.0000181700000000, 0.0001487100000000 ] - [ -0.0000184000000000, 0.0000226600000000, 0.0014473200000000 ] - [ -0.0000183500000000, 0.0000184800000000, 0.0001668200000000 ] - [ 0.0000226600000000, -0.0000184000000000, 0.0014473200000000 ] - [ 0.0000180500000000, -0.0000192800000000, 0.0007831100000000 ] - [ 0.0000184800000000, -0.0000183500000000, 0.0001668200000000 ] - [ 0.0000181700000000, -0.0000184200000000, 0.0001487100000000 ] - [ 0.0000135600000000, 0.0000135600000000, 0.0020096900000000 ] - [ 0.0000170100000000, 0.0000164500000000, 0.0002404100000000 ] - [ 0.0000164500000000, 0.0000170100000000, 0.0002404100000000 ] - [ 0.0000186300000000, 0.0000186300000000, 0.0001416100000000 ] - [ 0.0016270800000000, -0.0025250800000000, 0.0015323000000000 ] - [ -0.0004693400000000, 0.0000096900000000, -0.0000090000000000 ] - [ 0.0002233500000000, 0.0011625700000000, 0.0001852800000000 ] - [ -0.0000059200000000, 0.0000242000000000, -0.0000042600000000 ] - [ 0.0000096900000000, -0.0004693400000000, -0.0000090000000000 ] - [ 0.0000242000000000, -0.0000059200000000, -0.0000042600000000 ] - [ -0.0025250800000000, 0.0016270800000000, 0.0015323000000000 ] - [ 0.0011625700000000, 0.0002233500000000, 0.0001852800000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006389600000000, 0.0000702700000000, 0.0001080200000000 ] - [ -0.0003124700000000, 0.0000139100000000, -0.0000694200000000 ] - [ 0.0030992200000000, 0.0012480300000000, 0.0013763300000000 ] - [ -0.0007146200000000, -0.0003499700000000, -0.0001484800000000 ] - [ -0.0016687300000000, -0.0014010300000000, 0.0015286500000000 ] - [ -0.0005056900000000, 0.0007157900000000, -0.0001980800000000 ] - [ -0.0000693000000000, 0.0000990100000000, 0.0000272800000000 ] - [ 0.0000807600000000, -0.0001051600000000, 0.0000038100000000 ] - [ 0.0000569100000000, -0.0001295500000000, -0.0000011500000000 ] - [ -0.0000954700000000, 0.0000734100000000, -0.0000249200000000 ] - [ -0.0003905200000000, 0.0006561400000000, 0.0001553700000000 ] - [ -0.0016909500000000, -0.0014239000000000, -0.0015253700000000 ] - [ -0.0003421700000000, 0.0000154000000000, -0.0000719300000000 ] - [ 0.0006017500000000, -0.0000356600000000, 0.0000971800000000 ] - [ -0.0007450000000000, 0.0003813000000000, -0.0001512000000000 ] - [ 0.0030491300000000, -0.0012536600000000, 0.0013570500000000 ] - [ 0.0030992200000000, -0.0012480300000000, -0.0013763300000000 ] - [ -0.0007146200000000, 0.0003499700000000, 0.0001484800000000 ] - [ 0.0006389600000000, -0.0000702700000000, -0.0001080200000000 ] - [ -0.0003124700000000, -0.0000139100000000, 0.0000694200000000 ] - [ -0.0000693000000000, -0.0000990100000000, -0.0000272800000000 ] - [ 0.0000807600000000, 0.0001051600000000, -0.0000038100000000 ] - [ -0.0016687300000000, 0.0014010300000000, -0.0015286500000000 ] - [ -0.0005056900000000, -0.0007157900000000, 0.0001980800000000 ] - [ -0.0003905200000000, -0.0006561400000000, -0.0001553700000000 ] - [ -0.0016909500000000, 0.0014239000000000, 0.0015253700000000 ] - [ 0.0000569100000000, 0.0001295500000000, 0.0000011500000000 ] - [ -0.0000954700000000, -0.0000734100000000, 0.0000249200000000 ] - [ -0.0007450000000000, -0.0003813000000000, 0.0001512000000000 ] - [ 0.0030491300000000, 0.0012536600000000, -0.0013570500000000 ] - [ -0.0003421700000000, -0.0000154000000000, 0.0000719300000000 ] - [ 0.0006017500000000, 0.0000356600000000, -0.0000971800000000 ] - [ 0.0024384500000000, -0.0004455100000000, 0.0000055900000000 ] - [ -0.0011831500000000, 0.0000324000000000, 0.0000006600000000 ] - [ 0.0002984400000000, -0.0000991300000000, -0.0000002100000000 ] - [ -0.0002465500000000, 0.0000502300000000, -0.0000000300000000 ] - [ 0.0024384500000000, 0.0004455100000000, -0.0000055900000000 ] - [ -0.0011831500000000, -0.0000324000000000, -0.0000006600000000 ] - [ 0.0002984400000000, 0.0000991300000000, 0.0000002100000000 ] - [ -0.0002465500000000, -0.0000502300000000, 0.0000000300000000 ] - [ -0.0001401600000000, -0.0000413800000000, 0.0002051300000000 ] - [ 0.0001649800000000, 0.0000209000000000, -0.0003405400000000 ] - [ -0.0000397100000000, 0.0000672300000000, 0.0000352200000000 ] - [ 0.0000424900000000, -0.0000071600000000, -0.0000228100000000 ] - [ 0.0002416000000000, 0.0000031000000000, -0.0001324600000000 ] - [ -0.0001667900000000, 0.0000021900000000, 0.0000931900000000 ] - [ 0.0004392400000000, 0.0001874400000000, -0.0002183200000000 ] - [ -0.0003753000000000, -0.0002114700000000, 0.0002242100000000 ] - [ -0.0004057000000000, -0.0002422700000000, -0.0002282200000000 ] - [ 0.0004059000000000, 0.0001542400000000, 0.0002118100000000 ] - [ -0.0001966900000000, -0.0000276500000000, -0.0000965500000000 ] - [ 0.0002087800000000, -0.0000284800000000, 0.0001270600000000 ] - [ 0.0001344600000000, 0.0000099300000000, -0.0003470700000000 ] - [ -0.0001714600000000, 0.0000725100000000, 0.0001998100000000 ] - [ 0.0000135500000000, 0.0000367900000000, -0.0000252400000000 ] - [ -0.0000712400000000, -0.0000359100000000, 0.0000311400000000 ] - [ -0.0000397100000000, -0.0000672300000000, -0.0000352200000000 ] - [ 0.0000424900000000, 0.0000071600000000, 0.0000228100000000 ] - [ -0.0001401600000000, 0.0000413800000000, -0.0002051300000000 ] - [ 0.0001649800000000, -0.0000209000000000, 0.0003405400000000 ] - [ 0.0004392400000000, -0.0001874400000000, 0.0002183200000000 ] - [ -0.0003753000000000, 0.0002114700000000, -0.0002242100000000 ] - [ 0.0002416000000000, -0.0000031000000000, 0.0001324600000000 ] - [ -0.0001667900000000, -0.0000021900000000, -0.0000931900000000 ] - [ -0.0001966900000000, 0.0000276500000000, 0.0000965500000000 ] - [ 0.0002087800000000, 0.0000284800000000, -0.0001270600000000 ] - [ -0.0004057000000000, 0.0002422700000000, 0.0002282200000000 ] - [ 0.0004059000000000, -0.0001542400000000, -0.0002118100000000 ] - [ 0.0000135500000000, -0.0000367900000000, 0.0000252400000000 ] - [ -0.0000712400000000, 0.0000359100000000, -0.0000311400000000 ] - [ 0.0001344600000000, -0.0000099300000000, 0.0003470700000000 ] - [ -0.0001714600000000, -0.0000725100000000, -0.0001998100000000 ] - [ -0.0001826400000000, -0.0008018400000000, -0.0005420400000000 ] - [ -0.0000324000000000, 0.0004040400000000, 0.0002399400000000 ] - [ -0.0000289800000000, 0.0004057400000000, -0.0002393700000000 ] - [ -0.0001828500000000, -0.0007974700000000, 0.0005400800000000 ] - [ -0.0000289800000000, -0.0004057400000000, 0.0002393700000000 ] - [ -0.0001828500000000, 0.0007974700000000, -0.0005400800000000 ] - [ -0.0001826400000000, 0.0008018400000000, 0.0005420400000000 ] - [ -0.0000324000000000, -0.0004040400000000, -0.0002399400000000 ] - [ 0.0080426600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0079157800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000068700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000084900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036081000000000, -0.0000108700000000, 0.0030132400000000 ] - [ 0.0007337800000000, 0.0000008000000000, -0.0003718200000000 ] - [ -0.0036081000000000, 0.0000108700000000, -0.0030132400000000 ] - [ 0.0007337800000000, -0.0000008000000000, 0.0003718200000000 ] - [ -0.0003242400000000, 0.0000002000000000, -0.0000463600000000 ] - [ 0.0003132800000000, 0.0000004000000000, 0.0001110800000000 ] - [ -0.0003242400000000, -0.0000002000000000, 0.0000463600000000 ] - [ 0.0003132800000000, -0.0000004000000000, -0.0001110800000000 ] - [ 0.0000608200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000607800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000359400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000339800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002865900000000, 0.0000995700000000, -0.0000128500000000 ] - [ 0.0001751600000000, -0.0000944700000000, -0.0000224200000000 ] - [ 0.0003185100000000, -0.0012144900000000, 0.0025192700000000 ] - [ 0.0012656800000000, 0.0003335300000000, -0.0011613100000000 ] - [ 0.0003389100000000, 0.0001273100000000, 0.0000063500000000 ] - [ -0.0001981700000000, -0.0002004100000000, -0.0002259500000000 ] - [ 0.0006977800000000, -0.0003553900000000, 0.0004684200000000 ] - [ -0.0013383800000000, 0.0012595400000000, -0.0016174700000000 ] - [ -0.0013112800000000, 0.0012216300000000, 0.0016198900000000 ] - [ 0.0007359900000000, -0.0003913500000000, -0.0004674000000000 ] - [ -0.0001603600000000, -0.0002368900000000, 0.0002224600000000 ] - [ 0.0003773300000000, 0.0000876200000000, -0.0000068300000000 ] - [ 0.0013078600000000, 0.0003747000000000, 0.0011637700000000 ] - [ 0.0003575100000000, -0.0011658300000000, -0.0025050600000000 ] - [ 0.0002133500000000, -0.0000558300000000, 0.0000219200000000 ] - [ -0.0002458900000000, 0.0001377700000000, 0.0000113100000000 ] - [ -0.0219618600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017818400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002074700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002410500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002713300000000, 0.0015557500000000, -0.0003214900000000 ] - [ 0.0002746200000000, -0.0015507100000000, -0.0003185000000000 ] - [ 0.0002713300000000, -0.0015557500000000, 0.0003214900000000 ] - [ 0.0002746200000000, 0.0015507100000000, 0.0003185000000000 ] - [ 0.0006977800000000, 0.0003553900000000, -0.0004684200000000 ] - [ -0.0013383800000000, -0.0012595400000000, 0.0016174700000000 ] - [ 0.0003389100000000, -0.0001273100000000, -0.0000063500000000 ] - [ -0.0001981700000000, 0.0002004100000000, 0.0002259500000000 ] - [ 0.0003185100000000, 0.0012144900000000, -0.0025192700000000 ] - [ 0.0012656800000000, -0.0003335300000000, 0.0011613100000000 ] - [ -0.0002865900000000, -0.0000995700000000, 0.0000128500000000 ] - [ 0.0001751600000000, 0.0000944700000000, 0.0000224200000000 ] - [ 0.0002133500000000, 0.0000558300000000, -0.0000219200000000 ] - [ -0.0002458900000000, -0.0001377700000000, -0.0000113100000000 ] - [ 0.0013078600000000, -0.0003747000000000, -0.0011637700000000 ] - [ 0.0003575100000000, 0.0011658300000000, 0.0025050600000000 ] - [ -0.0001603600000000, 0.0002368900000000, -0.0002224600000000 ] - [ 0.0003773300000000, -0.0000876200000000, 0.0000068300000000 ] - [ -0.0013112800000000, -0.0012216300000000, -0.0016198900000000 ] - [ 0.0007359900000000, 0.0003913500000000, 0.0004674000000000 ] - [ 0.0000021200000000, 0.0000750900000000, 0.0000798400000000 ] - [ 0.0000034600000000, -0.0000742200000000, 0.0000790000000000 ] - [ 0.0000021200000000, -0.0000750900000000, -0.0000798400000000 ] - [ 0.0000034600000000, 0.0000742200000000, -0.0000790000000000 ] - [ -0.0000266200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003961300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002001300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002120600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000376900000000, -0.0000223200000000, 0.0004905300000000 ] - [ 0.0000422700000000, 0.0000342400000000, 0.0000519700000000 ] - [ 0.0012776000000000, 0.0016040700000000, 0.0030400800000000 ] - [ 0.0000996800000000, 0.0000692100000000, 0.0001186900000000 ] - [ 0.0000523600000000, -0.0000049000000000, 0.0004841800000000 ] - [ -0.0016087100000000, -0.0012350600000000, 0.0030159700000000 ] - [ -0.0000041500000000, -0.0000126300000000, 0.0000487500000000 ] - [ -0.0000396300000000, -0.0000702900000000, 0.0001152300000000 ] - [ 0.0000396300000000, 0.0000702900000000, 0.0001152300000000 ] - [ 0.0000041500000000, 0.0000126300000000, 0.0000487500000000 ] - [ 0.0016087100000000, 0.0012350600000000, 0.0030159700000000 ] - [ -0.0000523600000000, 0.0000049000000000, 0.0004841800000000 ] - [ 0.0000126300000000, -0.0000041500000000, 0.0000487500000000 ] - [ 0.0000049000000000, 0.0000523600000000, 0.0004841800000000 ] - [ 0.0000702900000000, -0.0000396300000000, 0.0001152300000000 ] - [ 0.0012350600000000, -0.0016087100000000, 0.0030159700000000 ] - [ -0.0012350600000000, 0.0016087100000000, 0.0030159700000000 ] - [ -0.0000702900000000, 0.0000396300000000, 0.0001152300000000 ] - [ -0.0000049000000000, -0.0000523600000000, 0.0004841800000000 ] - [ -0.0000126300000000, 0.0000041500000000, 0.0000487500000000 ] - [ 0.0000342400000000, -0.0000422700000000, 0.0000519700000000 ] - [ 0.0000692100000000, -0.0000996800000000, 0.0001186900000000 ] - [ -0.0000223200000000, -0.0000376900000000, 0.0004905300000000 ] - [ 0.0016040700000000, -0.0012776000000000, 0.0030400800000000 ] - [ -0.0016040700000000, 0.0012776000000000, 0.0030400800000000 ] - [ 0.0000223200000000, 0.0000376900000000, 0.0004905300000000 ] - [ -0.0000692100000000, 0.0000996800000000, 0.0001186900000000 ] - [ -0.0000342400000000, 0.0000422700000000, 0.0000519700000000 ] - [ -0.0000996800000000, -0.0000692100000000, 0.0001186900000000 ] - [ -0.0012776000000000, -0.0016040700000000, 0.0030400800000000 ] - [ -0.0000422700000000, -0.0000342400000000, 0.0000519700000000 ] - [ -0.0000376900000000, 0.0000223200000000, 0.0004905300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030440200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000001300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000001300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000018100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028240000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000015300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000015300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000021400000000 ] - [ 0.0000623500000000, -0.0000549800000000, -0.0002941100000000 ] - [ -0.0007653600000000, -0.0002217700000000, -0.0009161800000000 ] - [ -0.0000006800000000, -0.0000170600000000, -0.0000510000000000 ] - [ -0.0000280900000000, -0.0000382500000000, -0.0000918500000000 ] - [ 0.0000873500000000, -0.0000325200000000, -0.0002993400000000 ] - [ 0.0000502800000000, 0.0000338100000000, -0.0000580600000000 ] - [ 0.0002535900000000, 0.0008033500000000, -0.0009263200000000 ] - [ 0.0000711400000000, 0.0000606600000000, -0.0000982000000000 ] - [ -0.0000711400000000, -0.0000606600000000, -0.0000982000000000 ] - [ -0.0002535900000000, -0.0008033500000000, -0.0009263200000000 ] - [ -0.0000502800000000, -0.0000338100000000, -0.0000580600000000 ] - [ -0.0000873500000000, 0.0000325200000000, -0.0002993400000000 ] - [ -0.0008033500000000, 0.0002535900000000, -0.0009263200000000 ] - [ 0.0000325200000000, 0.0000873500000000, -0.0002993400000000 ] - [ -0.0000606600000000, 0.0000711400000000, -0.0000982000000000 ] - [ -0.0000338100000000, 0.0000502800000000, -0.0000580600000000 ] - [ 0.0000338100000000, -0.0000502800000000, -0.0000580600000000 ] - [ 0.0000606600000000, -0.0000711400000000, -0.0000982000000000 ] - [ -0.0000325200000000, -0.0000873500000000, -0.0002993400000000 ] - [ 0.0008033500000000, -0.0002535900000000, -0.0009263200000000 ] - [ -0.0002217700000000, 0.0007653600000000, -0.0009161800000000 ] - [ -0.0000382500000000, 0.0000280900000000, -0.0000918500000000 ] - [ -0.0000549800000000, -0.0000623500000000, -0.0002941100000000 ] - [ -0.0000170600000000, 0.0000006800000000, -0.0000510000000000 ] - [ 0.0000170600000000, -0.0000006800000000, -0.0000510000000000 ] - [ 0.0000549800000000, 0.0000623500000000, -0.0002941100000000 ] - [ 0.0000382500000000, -0.0000280900000000, -0.0000918500000000 ] - [ 0.0002217700000000, -0.0007653600000000, -0.0009161800000000 ] - [ 0.0000280900000000, 0.0000382500000000, -0.0000918500000000 ] - [ 0.0000006800000000, 0.0000170600000000, -0.0000510000000000 ] - [ 0.0007653600000000, 0.0002217700000000, -0.0009161800000000 ] - [ -0.0000623500000000, 0.0000549800000000, -0.0002941100000000 ] - [ -0.0003507000000000, -0.0002586500000000, -0.0000493500000000 ] - [ 0.0002586500000000, -0.0003507000000000, -0.0000493500000000 ] - [ -0.0002586500000000, 0.0003507000000000, -0.0000493500000000 ] - [ 0.0003507000000000, 0.0002586500000000, -0.0000493500000000 ] - [ 0.0002590600000000, 0.0003480800000000, -0.0000517700000000 ] - [ -0.0003480800000000, 0.0002590600000000, -0.0000517700000000 ] - [ 0.0003480800000000, -0.0002590600000000, -0.0000517700000000 ] - [ -0.0002590600000000, -0.0003480800000000, -0.0000517700000000 ] - [ -0.0000088600000000, -0.0031167200000000, -0.0044463900000000 ] - [ 0.0000088600000000, 0.0031167200000000, -0.0044463900000000 ] - [ -0.0000002100000000, -0.0000447300000000, -0.0001489600000000 ] - [ 0.0000002100000000, 0.0000447300000000, -0.0001489600000000 ] - [ 0.0031167200000000, -0.0000088600000000, -0.0044463900000000 ] - [ 0.0000447300000000, -0.0000002100000000, -0.0001489600000000 ] - [ -0.0031167200000000, 0.0000088600000000, -0.0044463900000000 ] - [ -0.0000447300000000, 0.0000002100000000, -0.0001489600000000 ] - [ 0.0007656800000000, 0.0000019400000000, 0.0011971400000000 ] - [ 0.0000171900000000, 0.0000000900000000, 0.0001195900000000 ] - [ -0.0007656800000000, -0.0000019400000000, 0.0011971400000000 ] - [ -0.0000171900000000, -0.0000000900000000, 0.0001195900000000 ] - [ 0.0000019400000000, -0.0007656800000000, 0.0011971400000000 ] - [ -0.0000019400000000, 0.0007656800000000, 0.0011971400000000 ] - [ 0.0000000900000000, -0.0000171900000000, 0.0001195900000000 ] - [ -0.0000000900000000, 0.0000171900000000, 0.0001195900000000 ] - [ -0.0000270400000000, 0.0000698500000000, -0.0000091600000000 ] - [ -0.0000679100000000, 0.0000289100000000, -0.0000042500000000 ] - [ 0.0029000500000000, -0.0016623000000000, 0.0015324600000000 ] - [ -0.0003656300000000, -0.0000327400000000, 0.0001835200000000 ] - [ 0.0000289100000000, 0.0000679100000000, -0.0000042500000000 ] - [ -0.0000327400000000, 0.0003656300000000, 0.0001835200000000 ] - [ 0.0000698500000000, 0.0000270400000000, -0.0000091600000000 ] - [ -0.0016623000000000, -0.0029000500000000, 0.0015324600000000 ] - [ 0.0016623000000000, 0.0029000500000000, 0.0015324600000000 ] - [ -0.0000698500000000, -0.0000270400000000, -0.0000091600000000 ] - [ 0.0000327400000000, -0.0003656300000000, 0.0001835200000000 ] - [ -0.0000289100000000, -0.0000679100000000, -0.0000042500000000 ] - [ 0.0003656300000000, 0.0000327400000000, 0.0001835200000000 ] - [ -0.0029000500000000, 0.0016623000000000, 0.0015324600000000 ] - [ 0.0000679100000000, -0.0000289100000000, -0.0000042500000000 ] - [ 0.0000270400000000, -0.0000698500000000, -0.0000091600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0156265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000421500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000421500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000263600000000 ] - [ -0.0003205500000000, 0.0003194600000000, -0.0004134400000000 ] - [ -0.0003194600000000, -0.0003205500000000, -0.0004134400000000 ] - [ 0.0003194600000000, 0.0003205500000000, -0.0004134400000000 ] - [ 0.0003205500000000, -0.0003194600000000, -0.0004134400000000 ] - [ -0.0001099000000000, -0.0000132900000000, -0.0000071100000000 ] - [ 0.0016051400000000, -0.0029122500000000, 0.0015225400000000 ] - [ -0.0000696500000000, 0.0000269800000000, -0.0000034100000000 ] - [ -0.0000086700000000, 0.0003250800000000, 0.0001871900000000 ] - [ -0.0029122500000000, -0.0016051400000000, 0.0015225400000000 ] - [ 0.0003250800000000, 0.0000086700000000, 0.0001871900000000 ] - [ -0.0000132900000000, 0.0001099000000000, -0.0000071100000000 ] - [ 0.0000269800000000, 0.0000696500000000, -0.0000034100000000 ] - [ -0.0000269800000000, -0.0000696500000000, -0.0000034100000000 ] - [ 0.0000132900000000, -0.0001099000000000, -0.0000071100000000 ] - [ -0.0003250800000000, -0.0000086700000000, 0.0001871900000000 ] - [ 0.0029122500000000, 0.0016051400000000, 0.0015225400000000 ] - [ 0.0000086700000000, -0.0003250800000000, 0.0001871900000000 ] - [ 0.0000696500000000, -0.0000269800000000, -0.0000034100000000 ] - [ -0.0016051400000000, 0.0029122500000000, 0.0015225400000000 ] - [ 0.0001099000000000, 0.0000132900000000, -0.0000071100000000 ] - [ -0.0000784600000000, 0.0000800800000000, 0.0002072100000000 ] - [ -0.0000800800000000, -0.0000784600000000, 0.0002072100000000 ] - [ 0.0000800800000000, 0.0000784600000000, 0.0002072100000000 ] - [ 0.0000784600000000, -0.0000800800000000, 0.0002072100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036687000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000562800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000562800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000320800000000 ]