# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be4b0c9d-0eb5-4df2-9674-ae72fc2c0068/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 Cs2Pd3S4 / Fmmm (69) / materials id 510268](https://mdr.nims.go.jp/datasets/90c5b610-4c04-4d92-b251-973b1764bf8d) ## 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: "Fmmm" number: 69 Hall_symbol: "-F 2 2"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.300134920000000, 6.912605045000000 ] # a - [ 3.125843040000000, 0.000000000000000, 6.912605045000000 ] # b - [ 3.125843040000000, 5.300134920000000, 0.000000000000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Cs # 4 coordinates: [ 0.160015330000000, 0.160015330000000, 0.839984670000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.839984670000000, 0.839984670000000, 0.160015330000000 ] mass: 132.905452 - symbol: S # 6 coordinates: [ 0.559127100000000, 0.222824880000000, 0.777175120000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.222824880000000, 0.559127100000000, 0.440872900000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.440872900000000, 0.777175120000000, 0.222824880000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.777175120000000, 0.440872900000000, 0.559127100000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.159956847993238, 0.094337221136250, 0.072331631381379 ] # a* - [ 0.159956847993238, -0.094337221136250, 0.072331631381379 ] # b* - [ 0.159956847993238, 0.094337221136250, -0.072331631381379 ] # c*unit_cell: lattice: - [ 6.251686080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.600269839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.825210090000001 ] # c points: - symbol: Pd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 2 - symbol: Pd # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 2 - symbol: Pd # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 2 - symbol: Pd # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 2 - symbol: Pd # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 3 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 14 - symbol: S # 21 coordinates: [ 0.500000000000000, 0.168151110000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.500000000000000, 0.831848890000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.831848890000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.168151110000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.500000000000000, 0.668151110000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 26 coordinates: [ 0.500000000000000, 0.331848890000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.331848890000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.668151110000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.168151110000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.831848890000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 31 coordinates: [ 0.500000000000000, 0.831848890000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.168151110000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.668151110000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.331848890000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 35 coordinates: [ 0.500000000000000, 0.331848890000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 36 coordinates: [ 0.500000000000000, 0.668151110000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 12.503372160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.200539679999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.825210090000001 ] # c points: - symbol: Pd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 9 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 21 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 22 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 23 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 24 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 29 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 30 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 31 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 32 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 41 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 43 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 44 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 5 - symbol: Pd # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Cs # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.160015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.339984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.660015330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.839984670000000 ] mass: 132.905452 reduced_to: 53 - symbol: S # 81 coordinates: [ 0.250000000000000, 0.084075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.750000000000000, 0.084075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.250000000000000, 0.584075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.750000000000000, 0.584075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.250000000000000, 0.415924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.750000000000000, 0.415924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.250000000000000, 0.915924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.750000000000000, 0.915924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.415924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.415924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.915924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.915924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.084075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.500000000000000, 0.084075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.584075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.500000000000000, 0.584075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.250000000000000, 0.334075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 98 coordinates: [ 0.750000000000000, 0.334075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 99 coordinates: [ 0.250000000000000, 0.834075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 100 coordinates: [ 0.750000000000000, 0.834075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 101 coordinates: [ 0.250000000000000, 0.165924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 102 coordinates: [ 0.750000000000000, 0.165924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 103 coordinates: [ 0.250000000000000, 0.665924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 104 coordinates: [ 0.750000000000000, 0.665924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 105 coordinates: [ 0.000000000000000, 0.165924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.165924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 107 coordinates: [ 0.000000000000000, 0.665924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 108 coordinates: [ 0.500000000000000, 0.665924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.334075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 110 coordinates: [ 0.500000000000000, 0.334075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 111 coordinates: [ 0.000000000000000, 0.834075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 112 coordinates: [ 0.500000000000000, 0.834075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 113 coordinates: [ 0.000000000000000, 0.084075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 114 coordinates: [ 0.500000000000000, 0.084075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.584075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.500000000000000, 0.584075555000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.000000000000000, 0.415924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 118 coordinates: [ 0.500000000000000, 0.415924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 119 coordinates: [ 0.000000000000000, 0.915924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 120 coordinates: [ 0.500000000000000, 0.915924445000000, 0.390975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 121 coordinates: [ 0.250000000000000, 0.415924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.750000000000000, 0.415924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.250000000000000, 0.915924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.750000000000000, 0.915924445000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.250000000000000, 0.084075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 126 coordinates: [ 0.750000000000000, 0.084075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 127 coordinates: [ 0.250000000000000, 0.584075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 128 coordinates: [ 0.750000000000000, 0.584075555000000, 0.109024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 129 coordinates: [ 0.000000000000000, 0.334075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 130 coordinates: [ 0.500000000000000, 0.334075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 131 coordinates: [ 0.000000000000000, 0.834075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 132 coordinates: [ 0.500000000000000, 0.834075555000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 133 coordinates: [ 0.000000000000000, 0.165924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 134 coordinates: [ 0.500000000000000, 0.165924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 135 coordinates: [ 0.000000000000000, 0.665924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 136 coordinates: [ 0.500000000000000, 0.665924445000000, 0.890975990000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 137 coordinates: [ 0.250000000000000, 0.165924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 138 coordinates: [ 0.750000000000000, 0.165924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 139 coordinates: [ 0.250000000000000, 0.665924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 140 coordinates: [ 0.750000000000000, 0.665924445000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 141 coordinates: [ 0.250000000000000, 0.334075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 142 coordinates: [ 0.750000000000000, 0.334075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 143 coordinates: [ 0.250000000000000, 0.834075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 144 coordinates: [ 0.750000000000000, 0.834075555000000, 0.609024010000000 ] mass: 32.065000 reduced_to: 93displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0470400200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001704300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000032900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000200000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000038000000000, -0.0000036200000000, 0.0000000000000000 ] - [ 0.0000007700000000, 0.0000240200000000, 0.0000000000000000 ] - [ 0.0049461700000000, -0.0074671800000000, 0.0000000000000000 ] - [ 0.0000917600000000, 0.0002269300000000, 0.0000000000000000 ] - [ -0.0000534100000000, -0.0000268700000000, 0.0000000000000000 ] - [ 0.0000593100000000, 0.0000316800000000, 0.0000000000000000 ] - [ -0.0000041600000000, -0.0000036400000000, 0.0000000000000000 ] - [ -0.0000017300000000, -0.0000077100000000, 0.0000000000000000 ] - [ -0.0000494000000000, 0.0000001500000000, 0.0000000000000000 ] - [ 0.0000054900000000, -0.0000001100000000, 0.0000000000000000 ] - [ -0.0000494000000000, -0.0000001500000000, 0.0000000000000000 ] - [ 0.0000054900000000, 0.0000001100000000, 0.0000000000000000 ] - [ 0.0000601800000000, -0.0000319800000000, 0.0000000000000000 ] - [ -0.0000525900000000, 0.0000268400000000, 0.0000000000000000 ] - [ -0.0000020300000000, 0.0000078300000000, 0.0000000000000000 ] - [ -0.0000041900000000, 0.0000036000000000, 0.0000000000000000 ] - [ 0.0000006400000000, -0.0000245800000000, 0.0000000000000000 ] - [ 0.0000037200000000, 0.0000039800000000, 0.0000000000000000 ] - [ 0.0000982400000000, -0.0002279600000000, 0.0000000000000000 ] - [ 0.0049378100000000, 0.0074962900000000, 0.0000000000000000 ] - [ 0.0000290300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000295100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000037900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000038300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000041600000000, 0.0000036400000000, 0.0000000000000000 ] - [ -0.0000017300000000, 0.0000077100000000, 0.0000000000000000 ] - [ -0.0000534100000000, 0.0000268700000000, 0.0000000000000000 ] - [ 0.0000593100000000, -0.0000316800000000, 0.0000000000000000 ] - [ 0.0049461700000000, 0.0074671800000000, 0.0000000000000000 ] - [ 0.0000917600000000, -0.0002269300000000, 0.0000000000000000 ] - [ 0.0000038000000000, 0.0000036200000000, 0.0000000000000000 ] - [ 0.0000007700000000, -0.0000240200000000, 0.0000000000000000 ] - [ -0.0000303300000000, -0.0002486000000000, 0.0000000000000000 ] - [ -0.0000339700000000, 0.0002567500000000, 0.0000000000000000 ] - [ -0.0000303300000000, 0.0002486000000000, 0.0000000000000000 ] - [ -0.0000339700000000, -0.0002567500000000, 0.0000000000000000 ] - [ 0.0000982400000000, 0.0002279600000000, 0.0000000000000000 ] - [ 0.0049378100000000, -0.0074962900000000, 0.0000000000000000 ] - [ 0.0000006400000000, 0.0000245800000000, 0.0000000000000000 ] - [ 0.0000037200000000, -0.0000039800000000, 0.0000000000000000 ] - [ -0.0000020300000000, -0.0000078300000000, 0.0000000000000000 ] - [ -0.0000041900000000, -0.0000036000000000, 0.0000000000000000 ] - [ 0.0000601800000000, 0.0000319800000000, 0.0000000000000000 ] - [ -0.0000525900000000, -0.0000268400000000, 0.0000000000000000 ] - [ 0.0016063500000000, 0.0000000000000000, 0.0016352900000000 ] - [ 0.0015778800000000, 0.0000000000000000, -0.0003092300000000 ] - [ -0.0000022100000000, 0.0000000000000000, 0.0006506300000000 ] - [ -0.0000020800000000, 0.0000000000000000, 0.0006596000000000 ] - [ 0.0001771800000000, 0.0000000000000000, -0.0006564900000000 ] - [ -0.0001593900000000, 0.0000000000000000, -0.0006555200000000 ] - [ 0.0000038300000000, 0.0000000000000000, -0.0006548300000000 ] - [ -0.0000053200000000, 0.0000000000000000, -0.0006547900000000 ] - [ -0.0000097200000000, -0.0000210400000000, 0.0006668500000000 ] - [ -0.0000092500000000, 0.0000209000000000, 0.0006425300000000 ] - [ -0.0000097200000000, 0.0000210400000000, 0.0006668500000000 ] - [ -0.0000092500000000, -0.0000209000000000, 0.0006425300000000 ] - [ 0.0000597700000000, 0.0000013300000000, -0.0006568300000000 ] - [ -0.0000042600000000, 0.0000002000000000, -0.0006551300000000 ] - [ 0.0000597700000000, -0.0000013300000000, -0.0006568300000000 ] - [ -0.0000042600000000, -0.0000002000000000, -0.0006551300000000 ] - [ 0.0001771800000000, 0.0000000000000000, 0.0006564900000000 ] - [ -0.0001593900000000, 0.0000000000000000, 0.0006555200000000 ] - [ 0.0000038300000000, 0.0000000000000000, 0.0006548300000000 ] - [ -0.0000053200000000, 0.0000000000000000, 0.0006547900000000 ] - [ 0.0016063500000000, 0.0000000000000000, -0.0016352900000000 ] - [ 0.0015778800000000, 0.0000000000000000, 0.0003092300000000 ] - [ -0.0000022100000000, 0.0000000000000000, -0.0006506300000000 ] - [ -0.0000020800000000, 0.0000000000000000, -0.0006596000000000 ] - [ 0.0000597700000000, 0.0000013300000000, 0.0006568300000000 ] - [ -0.0000042600000000, 0.0000002000000000, 0.0006551300000000 ] - [ 0.0000597700000000, -0.0000013300000000, 0.0006568300000000 ] - [ -0.0000042600000000, -0.0000002000000000, 0.0006551300000000 ] - [ -0.0000097200000000, -0.0000210400000000, -0.0006668500000000 ] - [ -0.0000092500000000, 0.0000209000000000, -0.0006425300000000 ] - [ -0.0000097200000000, 0.0000210400000000, -0.0006668500000000 ] - [ -0.0000092500000000, -0.0000209000000000, -0.0006425300000000 ] - [ -0.0000091200000000, -0.0007183800000000, -0.0001278500000000 ] - [ -0.0000089700000000, -0.0008351400000000, -0.0003367700000000 ] - [ -0.0000006900000000, -0.0007768400000000, -0.0002291200000000 ] - [ -0.0000008100000000, -0.0007772900000000, -0.0002366200000000 ] - [ -0.0000006900000000, 0.0007768400000000, -0.0002291200000000 ] - [ -0.0000008100000000, 0.0007772900000000, -0.0002366200000000 ] - [ -0.0000091200000000, 0.0007183800000000, -0.0001278500000000 ] - [ -0.0000089700000000, 0.0008351400000000, -0.0003367700000000 ] - [ -0.0000097300000000, 0.0007772100000000, 0.0002323700000000 ] - [ -0.0000040100000000, 0.0007770700000000, 0.0002326400000000 ] - [ 0.0056494500000000, 0.0008269800000000, 0.0001783700000000 ] - [ 0.0000547100000000, 0.0007767200000000, 0.0002309800000000 ] - [ 0.0056494500000000, -0.0008269800000000, 0.0001783700000000 ] - [ 0.0000547100000000, -0.0007767200000000, 0.0002309800000000 ] - [ -0.0000097300000000, -0.0007772100000000, 0.0002323700000000 ] - [ -0.0000040100000000, -0.0007770700000000, 0.0002326400000000 ] - [ -0.0000201900000000, -0.0006964200000000, -0.0003298900000000 ] - [ -0.0000199200000000, -0.0008582400000000, -0.0001348200000000 ] - [ -0.0002707200000000, -0.0003139100000000, 0.0001710700000000 ] - [ -0.0002695300000000, -0.0012473800000000, -0.0006312600000000 ] - [ -0.0002707200000000, 0.0003139100000000, 0.0001710700000000 ] - [ -0.0002695300000000, 0.0012473800000000, -0.0006312600000000 ] - [ -0.0000201900000000, 0.0006964200000000, -0.0003298900000000 ] - [ -0.0000199200000000, 0.0008582400000000, -0.0001348200000000 ] - [ -0.0000493900000000, 0.0007766900000000, 0.0002331600000000 ] - [ 0.0000268300000000, 0.0007772800000000, 0.0002329900000000 ] - [ 0.0000013800000000, 0.0007766800000000, 0.0002327300000000 ] - [ 0.0000030300000000, 0.0007770000000000, 0.0002328800000000 ] - [ 0.0000013800000000, -0.0007766800000000, 0.0002327300000000 ] - [ 0.0000030300000000, -0.0007770000000000, 0.0002328800000000 ] - [ -0.0000493900000000, -0.0007766900000000, 0.0002331600000000 ] - [ 0.0000268300000000, -0.0007772800000000, 0.0002329900000000 ] - [ 0.0056494500000000, -0.0008269800000000, -0.0001783700000000 ] - [ 0.0000547100000000, -0.0007767200000000, -0.0002309800000000 ] - [ -0.0000097300000000, -0.0007772100000000, -0.0002323700000000 ] - [ -0.0000040100000000, -0.0007770700000000, -0.0002326400000000 ] - [ -0.0000097300000000, 0.0007772100000000, -0.0002323700000000 ] - [ -0.0000040100000000, 0.0007770700000000, -0.0002326400000000 ] - [ 0.0056494500000000, 0.0008269800000000, -0.0001783700000000 ] - [ 0.0000547100000000, 0.0007767200000000, -0.0002309800000000 ] - [ -0.0000006900000000, 0.0007768400000000, 0.0002291200000000 ] - [ -0.0000008100000000, 0.0007772900000000, 0.0002366200000000 ] - [ -0.0000091200000000, 0.0007183800000000, 0.0001278500000000 ] - [ -0.0000089700000000, 0.0008351400000000, 0.0003367700000000 ] - [ -0.0000091200000000, -0.0007183800000000, 0.0001278500000000 ] - [ -0.0000089700000000, -0.0008351400000000, 0.0003367700000000 ] - [ -0.0000006900000000, -0.0007768400000000, 0.0002291200000000 ] - [ -0.0000008100000000, -0.0007772900000000, 0.0002366200000000 ] - [ 0.0000013800000000, -0.0007766800000000, -0.0002327300000000 ] - [ 0.0000030300000000, -0.0007770000000000, -0.0002328800000000 ] - [ -0.0000493900000000, -0.0007766900000000, -0.0002331600000000 ] - [ 0.0000268300000000, -0.0007772800000000, -0.0002329900000000 ] - [ -0.0000493900000000, 0.0007766900000000, -0.0002331600000000 ] - [ 0.0000268300000000, 0.0007772800000000, -0.0002329900000000 ] - [ 0.0000013800000000, 0.0007766800000000, -0.0002327300000000 ] - [ 0.0000030300000000, 0.0007770000000000, -0.0002328800000000 ] - [ -0.0002707200000000, 0.0003139100000000, -0.0001710700000000 ] - [ -0.0002695300000000, 0.0012473800000000, 0.0006312600000000 ] - [ -0.0000201900000000, 0.0006964200000000, 0.0003298900000000 ] - [ -0.0000199200000000, 0.0008582400000000, 0.0001348200000000 ] - [ -0.0000201900000000, -0.0006964200000000, 0.0003298900000000 ] - [ -0.0000199200000000, -0.0008582400000000, 0.0001348200000000 ] - [ -0.0002707200000000, -0.0003139100000000, -0.0001710700000000 ] - [ -0.0002695300000000, -0.0012473800000000, 0.0006312600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.2000815800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001263000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000843900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000596600000000, 0.0000000000000000 ] - [ -0.0000656300000000, -0.0000185500000000, 0.0000000000000000 ] - [ -0.0000823800000000, 0.0000138400000000, 0.0000000000000000 ] - [ -0.0067471100000000, 0.0126494500000000, 0.0000000000000000 ] - [ 0.0001287200000000, -0.0000733500000000, 0.0000000000000000 ] - [ 0.0000233000000000, 0.0000558300000000, 0.0000000000000000 ] - [ -0.0001747900000000, -0.0000676300000000, 0.0000000000000000 ] - [ 0.0000290500000000, -0.0000123000000000, 0.0000000000000000 ] - [ 0.0000475900000000, 0.0000047000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003647400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000159300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003601800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000155500000000, 0.0000000000000000 ] - [ 0.0001747900000000, -0.0000676300000000, 0.0000000000000000 ] - [ -0.0000233000000000, 0.0000558300000000, 0.0000000000000000 ] - [ -0.0000475900000000, 0.0000047000000000, 0.0000000000000000 ] - [ -0.0000290500000000, -0.0000123000000000, 0.0000000000000000 ] - [ 0.0000823800000000, 0.0000138400000000, 0.0000000000000000 ] - [ 0.0000656300000000, -0.0000185500000000, 0.0000000000000000 ] - [ -0.0001287200000000, -0.0000733500000000, 0.0000000000000000 ] - [ 0.0067471100000000, 0.0126494500000000, 0.0000000000000000 ] - [ 0.0000000400000000, -0.0001748100000000, 0.0000000000000000 ] - [ -0.0000000400000000, -0.0001748100000000, 0.0000000000000000 ] - [ -0.0000000400000000, 0.0000593400000000, 0.0000000000000000 ] - [ 0.0000000400000000, 0.0000593400000000, 0.0000000000000000 ] - [ -0.0000292200000000, -0.0000123500000000, 0.0000000000000000 ] - [ -0.0000470300000000, 0.0000043700000000, 0.0000000000000000 ] - [ -0.0000222700000000, 0.0000555900000000, 0.0000000000000000 ] - [ 0.0001740900000000, -0.0000663400000000, 0.0000000000000000 ] - [ 0.0069496500000000, 0.0129432300000000, 0.0000000000000000 ] - [ -0.0001242700000000, -0.0000728600000000, 0.0000000000000000 ] - [ 0.0000655900000000, -0.0000192400000000, 0.0000000000000000 ] - [ 0.0000819900000000, 0.0000136200000000, 0.0000000000000000 ] - [ -0.0002543300000000, -0.0002780100000000, 0.0000000000000000 ] - [ 0.0002543300000000, -0.0002780100000000, 0.0000000000000000 ] - [ 0.0002507600000000, -0.0002738300000000, 0.0000000000000000 ] - [ -0.0002507600000000, -0.0002738300000000, 0.0000000000000000 ] - [ 0.0001242700000000, -0.0000728600000000, 0.0000000000000000 ] - [ -0.0069496500000000, 0.0129432300000000, 0.0000000000000000 ] - [ -0.0000819900000000, 0.0000136200000000, 0.0000000000000000 ] - [ -0.0000655900000000, -0.0000192400000000, 0.0000000000000000 ] - [ 0.0000470300000000, 0.0000043700000000, 0.0000000000000000 ] - [ 0.0000292200000000, -0.0000123500000000, 0.0000000000000000 ] - [ -0.0001740900000000, -0.0000663400000000, 0.0000000000000000 ] - [ 0.0000222700000000, 0.0000555900000000, 0.0000000000000000 ] - [ 0.0000075800000000, -0.0007754300000000, 0.0006576000000000 ] - [ -0.0000075800000000, -0.0007754300000000, 0.0006576000000000 ] - [ -0.0000001100000000, 0.0001210700000000, 0.0006547400000000 ] - [ 0.0000001100000000, 0.0001210700000000, 0.0006547400000000 ] - [ 0.0000000000000000, -0.0007238100000000, -0.0006534800000000 ] - [ 0.0000000000000000, -0.0001294300000000, -0.0006550200000000 ] - [ 0.0000000000000000, 0.0001124700000000, -0.0006552400000000 ] - [ 0.0000000000000000, 0.0000794300000000, -0.0006551400000000 ] - [ 0.0000520600000000, 0.0000560000000000, 0.0005938300000000 ] - [ -0.0000520600000000, 0.0000560000000000, 0.0005938300000000 ] - [ -0.0000522800000000, 0.0000553200000000, 0.0007170800000000 ] - [ 0.0000522800000000, 0.0000553200000000, 0.0007170800000000 ] - [ 0.0000000000000000, 0.0008268800000000, -0.0007467600000000 ] - [ 0.0000000000000000, 0.0000709500000000, -0.0006877900000000 ] - [ 0.0000000000000000, 0.0008206900000000, -0.0005662500000000 ] - [ 0.0000000000000000, 0.0000704200000000, -0.0006218600000000 ] - [ 0.0000000000000000, -0.0007238100000000, 0.0006534800000000 ] - [ 0.0000000000000000, -0.0001294300000000, 0.0006550200000000 ] - [ 0.0000000000000000, 0.0001124700000000, 0.0006552400000000 ] - [ 0.0000000000000000, 0.0000794300000000, 0.0006551400000000 ] - [ 0.0000075800000000, -0.0007754300000000, -0.0006576000000000 ] - [ -0.0000075800000000, -0.0007754300000000, -0.0006576000000000 ] - [ -0.0000001100000000, 0.0001210700000000, -0.0006547400000000 ] - [ 0.0000001100000000, 0.0001210700000000, -0.0006547400000000 ] - [ 0.0000000000000000, 0.0008268800000000, 0.0007467600000000 ] - [ 0.0000000000000000, 0.0000709500000000, 0.0006877900000000 ] - [ 0.0000000000000000, 0.0008206900000000, 0.0005662500000000 ] - [ 0.0000000000000000, 0.0000704200000000, 0.0006218600000000 ] - [ 0.0000520600000000, 0.0000560000000000, -0.0005938300000000 ] - [ -0.0000520600000000, 0.0000560000000000, -0.0005938300000000 ] - [ -0.0000522800000000, 0.0000553200000000, -0.0007170800000000 ] - [ 0.0000522800000000, 0.0000553200000000, -0.0007170800000000 ] - [ -0.0000946400000000, -0.0006647900000000, -0.0002394000000000 ] - [ 0.0000946400000000, -0.0006647900000000, -0.0002394000000000 ] - [ 0.0000062100000000, -0.0008332000000000, -0.0002355100000000 ] - [ -0.0000062100000000, -0.0008332000000000, -0.0002355100000000 ] - [ -0.0000060400000000, 0.0007208600000000, -0.0002297500000000 ] - [ 0.0000060400000000, 0.0007208600000000, -0.0002297500000000 ] - [ 0.0000938300000000, 0.0008895500000000, -0.0002268000000000 ] - [ -0.0000938300000000, 0.0008895500000000, -0.0002268000000000 ] - [ 0.0000000000000000, 0.0006964000000000, 0.0002337800000000 ] - [ 0.0000000000000000, 0.0006990400000000, 0.0001831900000000 ] - [ 0.0000000000000000, 0.0387178400000000, -0.0220108700000000 ] - [ 0.0000000000000000, 0.0009300600000000, 0.0003876100000000 ] - [ 0.0000000000000000, 0.0387071500000000, 0.0238144000000000 ] - [ 0.0000000000000000, -0.0006243500000000, 0.0000783500000000 ] - [ 0.0000000000000000, -0.0008583000000000, 0.0002308200000000 ] - [ 0.0000000000000000, -0.0008550400000000, 0.0002822600000000 ] - [ -0.0000060800000000, -0.0008206900000000, -0.0002637100000000 ] - [ 0.0000060800000000, -0.0008206900000000, -0.0002637100000000 ] - [ -0.0002692600000000, -0.0012658300000000, 0.0002522400000000 ] - [ 0.0002692600000000, -0.0012658300000000, 0.0002522400000000 ] - [ 0.0002790500000000, 0.0002852800000000, -0.0007313800000000 ] - [ -0.0002790500000000, 0.0002852800000000, -0.0007313800000000 ] - [ 0.0000065800000000, 0.0007327300000000, -0.0002018500000000 ] - [ -0.0000065800000000, 0.0007327300000000, -0.0002018500000000 ] - [ 0.0000000000000000, 0.0006252500000000, 0.0005131800000000 ] - [ 0.0000000000000000, 0.0007773400000000, 0.0002374300000000 ] - [ 0.0000000000000000, 0.0006446600000000, 0.0002975300000000 ] - [ 0.0000000000000000, 0.0007491000000000, 0.0001996900000000 ] - [ 0.0000000000000000, -0.0009092900000000, 0.0001659700000000 ] - [ 0.0000000000000000, -0.0008053100000000, 0.0002655200000000 ] - [ 0.0000000000000000, -0.0009246900000000, -0.0000457800000000 ] - [ 0.0000000000000000, -0.0007762400000000, 0.0002271700000000 ] - [ 0.0000000000000000, 0.0387071500000000, -0.0238144000000000 ] - [ 0.0000000000000000, -0.0006243500000000, -0.0000783500000000 ] - [ 0.0000000000000000, -0.0008583000000000, -0.0002308200000000 ] - [ 0.0000000000000000, -0.0008550400000000, -0.0002822600000000 ] - [ 0.0000000000000000, 0.0006964000000000, -0.0002337800000000 ] - [ 0.0000000000000000, 0.0006990400000000, -0.0001831900000000 ] - [ 0.0000000000000000, 0.0387178400000000, 0.0220108700000000 ] - [ 0.0000000000000000, 0.0009300600000000, -0.0003876100000000 ] - [ -0.0000060400000000, 0.0007208600000000, 0.0002297500000000 ] - [ 0.0000060400000000, 0.0007208600000000, 0.0002297500000000 ] - [ 0.0000938300000000, 0.0008895500000000, 0.0002268000000000 ] - [ -0.0000938300000000, 0.0008895500000000, 0.0002268000000000 ] - [ -0.0000946400000000, -0.0006647900000000, 0.0002394000000000 ] - [ 0.0000946400000000, -0.0006647900000000, 0.0002394000000000 ] - [ 0.0000062100000000, -0.0008332000000000, 0.0002355100000000 ] - [ -0.0000062100000000, -0.0008332000000000, 0.0002355100000000 ] - [ 0.0000000000000000, -0.0009092900000000, -0.0001659700000000 ] - [ 0.0000000000000000, -0.0008053100000000, -0.0002655200000000 ] - [ 0.0000000000000000, -0.0009246900000000, 0.0000457800000000 ] - [ 0.0000000000000000, -0.0007762400000000, -0.0002271700000000 ] - [ 0.0000000000000000, 0.0006252500000000, -0.0005131800000000 ] - [ 0.0000000000000000, 0.0007773400000000, -0.0002374300000000 ] - [ 0.0000000000000000, 0.0006446600000000, -0.0002975300000000 ] - [ 0.0000000000000000, 0.0007491000000000, -0.0001996900000000 ] - [ 0.0002790500000000, 0.0002852800000000, 0.0007313800000000 ] - [ -0.0002790500000000, 0.0002852800000000, 0.0007313800000000 ] - [ 0.0000065800000000, 0.0007327300000000, 0.0002018500000000 ] - [ -0.0000065800000000, 0.0007327300000000, 0.0002018500000000 ] - [ -0.0000060800000000, -0.0008206900000000, 0.0002637100000000 ] - [ 0.0000060800000000, -0.0008206900000000, 0.0002637100000000 ] - [ -0.0002692600000000, -0.0012658300000000, -0.0002522400000000 ] - [ 0.0002692600000000, -0.0012658300000000, -0.0002522400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1212202500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000266400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000875000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000029500000000 ] - [ 0.0000002100000000, -0.0000002000000000, -0.0000053200000000 ] - [ 0.0000000900000000, 0.0000005500000000, -0.0000481000000000 ] - [ -0.0000764500000000, 0.0001147400000000, 0.0054845300000000 ] - [ 0.0000043800000000, 0.0000001900000000, -0.0001902700000000 ] - [ 0.0000002400000000, -0.0000001000000000, 0.0000224700000000 ] - [ 0.0000011200000000, -0.0000004900000000, 0.0000440300000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0000064100000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0000027600000000 ] - [ 0.0000000000000000, -0.0000016800000000, 0.0000806100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000009800000000 ] - [ 0.0000000000000000, 0.0000016800000000, 0.0000806100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000009800000000 ] - [ -0.0000011200000000, -0.0000004900000000, 0.0000440300000000 ] - [ -0.0000002400000000, -0.0000001000000000, 0.0000224700000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0000027600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0000064100000000 ] - [ -0.0000000900000000, 0.0000005500000000, -0.0000481000000000 ] - [ -0.0000002100000000, -0.0000002000000000, -0.0000053200000000 ] - [ -0.0000043800000000, 0.0000001900000000, -0.0001902700000000 ] - [ 0.0000764500000000, 0.0001147400000000, 0.0054845300000000 ] - [ -0.0000012300000000, 0.0000000000000000, 0.0000109600000000 ] - [ 0.0000012300000000, 0.0000000000000000, 0.0000109600000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0000086300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0000086300000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0000064100000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0000027600000000 ] - [ 0.0000002400000000, 0.0000001000000000, 0.0000224700000000 ] - [ 0.0000011200000000, 0.0000004900000000, 0.0000440300000000 ] - [ -0.0000764500000000, -0.0001147400000000, 0.0054845300000000 ] - [ 0.0000043800000000, -0.0000001900000000, -0.0001902700000000 ] - [ 0.0000002100000000, 0.0000002000000000, -0.0000053200000000 ] - [ 0.0000000900000000, -0.0000005500000000, -0.0000481000000000 ] - [ -0.0000051700000000, -0.0000006500000000, 0.0001414100000000 ] - [ 0.0000051700000000, -0.0000006500000000, 0.0001414100000000 ] - [ -0.0000051700000000, 0.0000006500000000, 0.0001414100000000 ] - [ 0.0000051700000000, 0.0000006500000000, 0.0001414100000000 ] - [ -0.0000043800000000, -0.0000001900000000, -0.0001902700000000 ] - [ 0.0000764500000000, -0.0001147400000000, 0.0054845300000000 ] - [ -0.0000000900000000, -0.0000005500000000, -0.0000481000000000 ] - [ -0.0000002100000000, 0.0000002000000000, -0.0000053200000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0000027600000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0000064100000000 ] - [ -0.0000011200000000, 0.0000004900000000, 0.0000440300000000 ] - [ -0.0000002400000000, 0.0000001000000000, 0.0000224700000000 ] - [ 0.0020623000000000, 0.0000000000000000, 0.0016068400000000 ] - [ -0.0020623000000000, 0.0000000000000000, 0.0016068400000000 ] - [ 0.0000013400000000, 0.0000000000000000, 0.0006561900000000 ] - [ -0.0000013400000000, 0.0000000000000000, 0.0006561900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005226200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006867900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006525000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006550300000000 ] - [ -0.0000286600000000, -0.0000161500000000, 0.0007024000000000 ] - [ 0.0000286600000000, -0.0000161500000000, 0.0007024000000000 ] - [ -0.0000286600000000, 0.0000161500000000, 0.0007024000000000 ] - [ 0.0000286600000000, 0.0000161500000000, 0.0007024000000000 ] - [ 0.0000000000000000, -0.0002462600000000, -0.0007680800000000 ] - [ 0.0000000000000000, -0.0000237500000000, -0.0006633300000000 ] - [ 0.0000000000000000, 0.0002462600000000, -0.0007680800000000 ] - [ 0.0000000000000000, 0.0000237500000000, -0.0006633300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008121900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006572900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006549300000000 ] - [ -0.0020163400000000, 0.0000000000000000, 0.0002691200000000 ] - [ 0.0020163400000000, 0.0000000000000000, 0.0002691200000000 ] - [ -0.0000012000000000, 0.0000000000000000, -0.0006541500000000 ] - [ 0.0000012000000000, 0.0000000000000000, -0.0006541500000000 ] - [ 0.0000000000000000, 0.0002428900000000, 0.0005471500000000 ] - [ 0.0000000000000000, 0.0000222700000000, 0.0006476400000000 ] - [ 0.0000000000000000, -0.0002428900000000, 0.0005471500000000 ] - [ 0.0000000000000000, -0.0000222700000000, 0.0006476400000000 ] - [ 0.0000286500000000, 0.0000161600000000, -0.0006085000000000 ] - [ -0.0000286500000000, 0.0000161600000000, -0.0006085000000000 ] - [ 0.0000286500000000, -0.0000161600000000, -0.0006085000000000 ] - [ -0.0000286500000000, -0.0000161600000000, -0.0006085000000000 ] - [ -0.0000247400000000, -0.0007711500000000, -0.0003066700000000 ] - [ 0.0000247400000000, -0.0007711500000000, -0.0003066700000000 ] - [ 0.0000085800000000, -0.0007799700000000, -0.0002440100000000 ] - [ -0.0000085800000000, -0.0007799700000000, -0.0002440100000000 ] - [ 0.0000085800000000, 0.0007799700000000, -0.0002440100000000 ] - [ -0.0000085800000000, 0.0007799700000000, -0.0002440100000000 ] - [ -0.0000247400000000, 0.0007711500000000, -0.0003066700000000 ] - [ 0.0000247400000000, 0.0007711500000000, -0.0003066700000000 ] - [ 0.0000000000000000, 0.0007151900000000, 0.0002942000000000 ] - [ 0.0000000000000000, 0.0007758800000000, 0.0002454100000000 ] - [ 0.0000000000000000, -0.0242345500000000, 0.0259366400000000 ] - [ 0.0000000000000000, 0.0008666800000000, 0.0003494000000000 ] - [ 0.0000000000000000, 0.0242345500000000, 0.0259366400000000 ] - [ 0.0000000000000000, -0.0008666800000000, 0.0003494000000000 ] - [ 0.0000000000000000, -0.0007151900000000, 0.0002942000000000 ] - [ 0.0000000000000000, -0.0007758800000000, 0.0002454100000000 ] - [ 0.0000242600000000, -0.0007232200000000, -0.0002415200000000 ] - [ -0.0000242600000000, -0.0007232200000000, -0.0002415200000000 ] - [ 0.0007812100000000, -0.0005151500000000, -0.0008662500000000 ] - [ -0.0007812100000000, -0.0005151500000000, -0.0008662500000000 ] - [ 0.0007812100000000, 0.0005151500000000, -0.0008662500000000 ] - [ -0.0007812100000000, 0.0005151500000000, -0.0008662500000000 ] - [ 0.0000242600000000, 0.0007232200000000, -0.0002415200000000 ] - [ -0.0000242600000000, 0.0007232200000000, -0.0002415200000000 ] - [ 0.0000000000000000, 0.0007402800000000, 0.0001528700000000 ] - [ 0.0000000000000000, 0.0007618400000000, 0.0002090900000000 ] - [ 0.0000000000000000, 0.0007288700000000, 0.0001667700000000 ] - [ 0.0000000000000000, 0.0007726800000000, 0.0002236000000000 ] - [ 0.0000000000000000, -0.0007288700000000, 0.0001667700000000 ] - [ 0.0000000000000000, -0.0007726800000000, 0.0002236000000000 ] - [ 0.0000000000000000, -0.0007402800000000, 0.0001528700000000 ] - [ 0.0000000000000000, -0.0007618400000000, 0.0002090900000000 ] - [ 0.0000000000000000, -0.0246200400000000, 0.0245558100000000 ] - [ 0.0000000000000000, -0.0006878600000000, -0.0001179000000000 ] - [ 0.0000000000000000, -0.0008387100000000, -0.0001717700000000 ] - [ 0.0000000000000000, -0.0007783900000000, -0.0002208800000000 ] - [ 0.0000000000000000, 0.0008387100000000, -0.0001717700000000 ] - [ 0.0000000000000000, 0.0007783900000000, -0.0002208800000000 ] - [ 0.0000000000000000, 0.0246200400000000, 0.0245558100000000 ] - [ 0.0000000000000000, 0.0006878600000000, -0.0001179000000000 ] - [ -0.0000086000000000, 0.0007740200000000, 0.0002218500000000 ] - [ 0.0000086000000000, 0.0007740200000000, 0.0002218500000000 ] - [ 0.0000249800000000, 0.0007848900000000, 0.0001623000000000 ] - [ -0.0000249800000000, 0.0007848900000000, 0.0001623000000000 ] - [ 0.0000249800000000, -0.0007848900000000, 0.0001623000000000 ] - [ -0.0000249800000000, -0.0007848900000000, 0.0001623000000000 ] - [ -0.0000086000000000, -0.0007740200000000, 0.0002218500000000 ] - [ 0.0000086000000000, -0.0007740200000000, 0.0002218500000000 ] - [ 0.0000000000000000, -0.0008231100000000, -0.0003014400000000 ] - [ 0.0000000000000000, -0.0007814300000000, -0.0002418300000000 ] - [ 0.0000000000000000, -0.0008128600000000, -0.0003146300000000 ] - [ 0.0000000000000000, -0.0007918000000000, -0.0002558900000000 ] - [ 0.0000000000000000, 0.0008128600000000, -0.0003146300000000 ] - [ 0.0000000000000000, 0.0007918000000000, -0.0002558900000000 ] - [ 0.0000000000000000, 0.0008231100000000, -0.0003014400000000 ] - [ 0.0000000000000000, 0.0007814300000000, -0.0002418300000000 ] - [ -0.0007430800000000, 0.0010678400000000, -0.0003571000000000 ] - [ 0.0007430800000000, 0.0010678400000000, -0.0003571000000000 ] - [ -0.0000230100000000, 0.0008315200000000, 0.0002224600000000 ] - [ 0.0000230100000000, 0.0008315200000000, 0.0002224600000000 ] - [ -0.0000230100000000, -0.0008315200000000, 0.0002224600000000 ] - [ 0.0000230100000000, -0.0008315200000000, 0.0002224600000000 ] - [ -0.0007430800000000, -0.0010678400000000, -0.0003571000000000 ] - [ 0.0007430800000000, -0.0010678400000000, -0.0003571000000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000037500000000, -0.0000656400000000, 0.0000000000000000 ] - [ 0.0000005700000000, -0.0000822900000000, 0.0000000000000000 ] - [ 0.0049231700000000, -0.0067967900000000, 0.0000000000000000 ] - [ 0.0000960500000000, 0.0001265500000000, 0.0000000000000000 ] - [ -0.1587917900000000, 0.0632042900000000, 0.0000000000000000 ] - [ -0.0009314400000000, -0.0002056400000000, 0.0000000000000000 ] - [ 0.0000371500000000, 0.0000056500000000, 0.0000000000000000 ] - [ 0.0000384300000000, -0.0000001100000000, 0.0000000000000000 ] - [ -0.0000262800000000, 0.0000556100000000, 0.0000000000000000 ] - [ -0.0000266300000000, -0.0000115800000000, 0.0000000000000000 ] - [ -0.0000263500000000, -0.0000116300000000, 0.0000000000000000 ] - [ -0.0000266800000000, 0.0000548900000000, 0.0000000000000000 ] - [ 0.0000598600000000, 0.0001735900000000, 0.0000000000000000 ] - [ -0.0000532900000000, -0.0000229700000000, 0.0000000000000000 ] - [ -0.0000020300000000, -0.0000472600000000, 0.0000000000000000 ] - [ -0.0000042900000000, -0.0000291400000000, 0.0000000000000000 ] - [ 0.0000601400000000, 0.0000699000000000, 0.0000000000000000 ] - [ 0.0000261100000000, -0.0000187900000000, 0.0000000000000000 ] - [ 0.0000598500000000, 0.0000698700000000, 0.0000000000000000 ] - [ 0.0000265500000000, -0.0000189200000000, 0.0000000000000000 ] - [ 0.0152183200000000, -0.0005629300000000, 0.0000000000000000 ] - [ 0.0148580100000000, -0.0005821300000000, 0.0000000000000000 ] - [ -0.0000394100000000, 0.0000069000000000, 0.0000000000000000 ] - [ -0.0000394300000000, 0.0000067500000000, 0.0000000000000000 ] - [ -0.0000019300000000, -0.0000473600000000, 0.0000000000000000 ] - [ -0.0000043000000000, -0.0000291100000000, 0.0000000000000000 ] - [ 0.0000594300000000, 0.0001752600000000, 0.0000000000000000 ] - [ -0.0000529000000000, -0.0000226000000000, 0.0000000000000000 ] - [ -0.0000668700000000, -0.0000226400000000, 0.0000000000000000 ] - [ -0.0000680200000000, -0.0000219000000000, 0.0000000000000000 ] - [ 0.0000292900000000, 0.0000020700000000, 0.0000000000000000 ] - [ 0.0000292400000000, 0.0000021000000000, 0.0000000000000000 ] - [ -0.0002241600000000, 0.0000074500000000, 0.0000000000000000 ] - [ 0.0000100600000000, 0.0000542400000000, 0.0000000000000000 ] - [ -0.0002250300000000, 0.0000052800000000, 0.0000000000000000 ] - [ 0.0000096700000000, 0.0000542300000000, 0.0000000000000000 ] - [ 0.0049603300000000, -0.0068979600000000, 0.0000000000000000 ] - [ 0.0000937500000000, 0.0001264600000000, 0.0000000000000000 ] - [ 0.0000035500000000, -0.0000655000000000, 0.0000000000000000 ] - [ 0.0000006100000000, -0.0000821000000000, 0.0000000000000000 ] - [ 0.0000558500000000, 0.0002131900000000, 0.0000000000000000 ] - [ -0.0000088800000000, 0.0000472000000000, 0.0000000000000000 ] - [ -0.0000069300000000, 0.0000468300000000, 0.0000000000000000 ] - [ 0.0000542800000000, 0.0002108600000000, 0.0000000000000000 ] - [ -0.0000122700000000, -0.0001477600000000, 0.0000000000000000 ] - [ 0.0001956400000000, 0.0001143500000000, 0.0000000000000000 ] - [ -0.0000384200000000, -0.0000038200000000, 0.0000000000000000 ] - [ -0.0000226000000000, 0.0000088600000000, 0.0000000000000000 ] - [ -0.0000008800000000, -0.0001196600000000, 0.0006774900000000 ] - [ -0.0000014000000000, -0.0000593200000000, 0.0006641000000000 ] - [ -0.0000368500000000, 0.0012736600000000, 0.0012957500000000 ] - [ 0.0006424400000000, -0.0002087300000000, 0.0006238100000000 ] - [ -0.0000109200000000, -0.0000529800000000, -0.0006399500000000 ] - [ 0.0000099400000000, -0.0000559900000000, -0.0006406500000000 ] - [ -0.0001079800000000, -0.0001361400000000, -0.0009866000000000 ] - [ 0.0000085700000000, 0.0000809200000000, -0.0006313200000000 ] - [ -0.0001067300000000, -0.0001364200000000, 0.0003255600000000 ] - [ 0.0000075200000000, 0.0000808800000000, 0.0006792500000000 ] - [ -0.0000108900000000, -0.0000529400000000, 0.0006700200000000 ] - [ 0.0000098900000000, -0.0000560600000000, 0.0006693000000000 ] - [ -0.0000487100000000, 0.0012546100000000, -0.0000249400000000 ] - [ 0.0006459700000000, -0.0002093800000000, -0.0006886100000000 ] - [ -0.0000009100000000, -0.0001197300000000, -0.0006322500000000 ] - [ -0.0000013500000000, -0.0000595800000000, -0.0006455400000000 ] - [ -0.0000109200000000, -0.0000529800000000, 0.0006399500000000 ] - [ 0.0000099400000000, -0.0000559900000000, 0.0006406500000000 ] - [ -0.0001079800000000, -0.0001361400000000, 0.0009866000000000 ] - [ 0.0000085700000000, 0.0000809200000000, 0.0006313200000000 ] - [ -0.0000008800000000, -0.0001196600000000, -0.0006774900000000 ] - [ -0.0000014000000000, -0.0000593200000000, -0.0006641000000000 ] - [ -0.0000368500000000, 0.0012736600000000, -0.0012957500000000 ] - [ 0.0006424400000000, -0.0002087300000000, -0.0006238100000000 ] - [ -0.0000487100000000, 0.0012546100000000, 0.0000249400000000 ] - [ 0.0006459700000000, -0.0002093800000000, 0.0006886100000000 ] - [ -0.0000009100000000, -0.0001197300000000, 0.0006322500000000 ] - [ -0.0000013500000000, -0.0000595800000000, 0.0006455400000000 ] - [ -0.0001067300000000, -0.0001364200000000, -0.0003255600000000 ] - [ 0.0000075200000000, 0.0000808800000000, -0.0006792500000000 ] - [ -0.0000108900000000, -0.0000529400000000, -0.0006700200000000 ] - [ 0.0000098900000000, -0.0000560600000000, -0.0006693000000000 ] - [ -0.0000026800000000, -0.0007256000000000, -0.0002949100000000 ] - [ -0.0000010800000000, -0.0007536600000000, -0.0002169400000000 ] - [ 0.0000125100000000, -0.0007923000000000, -0.0000763500000000 ] - [ -0.0000373800000000, -0.0007625700000000, -0.0001860700000000 ] - [ 0.0000737800000000, 0.0006264300000000, -0.0002782500000000 ] - [ -0.0001078900000000, 0.0007178000000000, -0.0000652900000000 ] - [ 0.0000016800000000, 0.0008270900000000, -0.0002357300000000 ] - [ -0.0000039500000000, 0.0008089100000000, -0.0002436600000000 ] - [ 0.0299632300000000, -0.0122164400000000, -0.0183681200000000 ] - [ -0.0005194900000000, 0.0011754700000000, 0.0004924300000000 ] - [ 0.0000027700000000, 0.0008413200000000, 0.0002290700000000 ] - [ -0.0000051200000000, 0.0008364200000000, 0.0002375200000000 ] - [ 0.0000733700000000, -0.0007113200000000, 0.0001845500000000 ] - [ -0.0000699500000000, -0.0007313500000000, 0.0001771700000000 ] - [ -0.0003763700000000, -0.0009114200000000, -0.0003917400000000 ] - [ -0.0000153200000000, -0.0008492600000000, 0.0001473600000000 ] - [ 0.0308906300000000, -0.0144674800000000, -0.0198168500000000 ] - [ -0.0005202400000000, -0.0003835000000000, 0.0000203200000000 ] - [ 0.0000027400000000, -0.0007130300000000, -0.0002359100000000 ] - [ -0.0000044700000000, -0.0007178200000000, -0.0002278100000000 ] - [ -0.0003831500000000, 0.0006370200000000, -0.0008685600000000 ] - [ -0.0000142400000000, 0.0007048300000000, -0.0003164400000000 ] - [ 0.0000734000000000, 0.0008429900000000, -0.0002810000000000 ] - [ -0.0000696800000000, 0.0008235100000000, -0.0002872500000000 ] - [ 0.0000125700000000, 0.0007624000000000, 0.0003888000000000 ] - [ -0.0000376800000000, 0.0007911400000000, 0.0002784000000000 ] - [ -0.0000024100000000, 0.0008282700000000, 0.0001707100000000 ] - [ -0.0000013000000000, 0.0008005800000000, 0.0002480800000000 ] - [ 0.0000740800000000, -0.0009266000000000, 0.0001883300000000 ] - [ -0.0001086600000000, -0.0008355800000000, 0.0003989500000000 ] - [ 0.0000017400000000, -0.0007271100000000, 0.0002293900000000 ] - [ -0.0000039900000000, -0.0007452100000000, 0.0002214800000000 ] - [ 0.0000733700000000, -0.0007113200000000, -0.0001845500000000 ] - [ -0.0000699500000000, -0.0007313500000000, -0.0001771700000000 ] - [ -0.0003763700000000, -0.0009114200000000, 0.0003917400000000 ] - [ -0.0000153200000000, -0.0008492600000000, -0.0001473600000000 ] - [ 0.0299632300000000, -0.0122164400000000, 0.0183681200000000 ] - [ -0.0005194900000000, 0.0011754700000000, -0.0004924300000000 ] - [ 0.0000027700000000, 0.0008413200000000, -0.0002290700000000 ] - [ -0.0000051200000000, 0.0008364200000000, -0.0002375200000000 ] - [ 0.0000737800000000, 0.0006264300000000, 0.0002782500000000 ] - [ -0.0001078900000000, 0.0007178000000000, 0.0000652900000000 ] - [ 0.0000016800000000, 0.0008270900000000, 0.0002357300000000 ] - [ -0.0000039500000000, 0.0008089100000000, 0.0002436600000000 ] - [ -0.0000026800000000, -0.0007256000000000, 0.0002949100000000 ] - [ -0.0000010800000000, -0.0007536600000000, 0.0002169400000000 ] - [ 0.0000125100000000, -0.0007923000000000, 0.0000763500000000 ] - [ -0.0000373800000000, -0.0007625700000000, 0.0001860700000000 ] - [ 0.0000740800000000, -0.0009266000000000, -0.0001883300000000 ] - [ -0.0001086600000000, -0.0008355800000000, -0.0003989500000000 ] - [ 0.0000017400000000, -0.0007271100000000, -0.0002293900000000 ] - [ -0.0000039900000000, -0.0007452100000000, -0.0002214800000000 ] - [ 0.0000125700000000, 0.0007624000000000, -0.0003888000000000 ] - [ -0.0000376800000000, 0.0007911400000000, -0.0002784000000000 ] - [ -0.0000024100000000, 0.0008282700000000, -0.0001707100000000 ] - [ -0.0000013000000000, 0.0008005800000000, -0.0002480800000000 ] - [ -0.0003831500000000, 0.0006370200000000, 0.0008685600000000 ] - [ -0.0000142400000000, 0.0007048300000000, 0.0003164400000000 ] - [ 0.0000734000000000, 0.0008429900000000, 0.0002810000000000 ] - [ -0.0000696800000000, 0.0008235100000000, 0.0002872500000000 ] - [ 0.0308906300000000, -0.0144674800000000, 0.0198168500000000 ] - [ -0.0005202400000000, -0.0003835000000000, -0.0000203200000000 ] - [ 0.0000027400000000, -0.0007130300000000, 0.0002359100000000 ] - [ -0.0000044700000000, -0.0007178200000000, 0.0002278100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000035500000000, -0.0000189400000000, 0.0000000000000000 ] - [ 0.0000240000000000, 0.0000135200000000, 0.0000000000000000 ] - [ -0.0075351900000000, 0.0129055900000000, 0.0000000000000000 ] - [ 0.0002274700000000, -0.0000726600000000, 0.0000000000000000 ] - [ 0.0631912900000000, -0.0840401500000000, 0.0000000000000000 ] - [ -0.0002056400000000, 0.0003185900000000, 0.0000000000000000 ] - [ 0.0000056900000000, -0.0000077600000000, 0.0000000000000000 ] - [ -0.0000001600000000, 0.0000208300000000, 0.0000000000000000 ] - [ 0.0000118400000000, -0.0000103900000000, 0.0000000000000000 ] - [ -0.0000550900000000, -0.0000104900000000, 0.0000000000000000 ] - [ -0.0000554700000000, -0.0000105200000000, 0.0000000000000000 ] - [ 0.0000113900000000, -0.0000106700000000, 0.0000000000000000 ] - [ -0.0000319000000000, -0.0000680500000000, 0.0000000000000000 ] - [ 0.0000268500000000, 0.0000553300000000, 0.0000000000000000 ] - [ 0.0000078100000000, 0.0000044100000000, 0.0000000000000000 ] - [ 0.0000035700000000, -0.0000126900000000, 0.0000000000000000 ] - [ 0.0000694800000000, -0.0000522000000000, 0.0000000000000000 ] - [ -0.0000190000000000, 0.0000209700000000, 0.0000000000000000 ] - [ 0.0000703100000000, -0.0000522800000000, 0.0000000000000000 ] - [ -0.0000187700000000, 0.0000208400000000, 0.0000000000000000 ] - [ 0.0005284000000000, 0.0004452300000000, 0.0000000000000000 ] - [ 0.0006167400000000, 0.0004251400000000, 0.0000000000000000 ] - [ -0.0000068700000000, -0.0000033800000000, 0.0000000000000000 ] - [ -0.0000068700000000, -0.0000034100000000, 0.0000000000000000 ] - [ 0.0000077000000000, 0.0000041900000000, 0.0000000000000000 ] - [ 0.0000035900000000, -0.0000126100000000, 0.0000000000000000 ] - [ -0.0000318300000000, -0.0000665200000000, 0.0000000000000000 ] - [ 0.0000267900000000, 0.0000555000000000, 0.0000000000000000 ] - [ -0.0000220600000000, 0.0000079100000000, 0.0000000000000000 ] - [ -0.0000225400000000, 0.0000081500000000, 0.0000000000000000 ] - [ 0.0000020600000000, 0.0000083600000000, 0.0000000000000000 ] - [ 0.0000020400000000, 0.0000083800000000, 0.0000000000000000 ] - [ -0.0000070400000000, 0.0003110900000000, 0.0000000000000000 ] - [ -0.0000541800000000, -0.0000382400000000, 0.0000000000000000 ] - [ -0.0000056500000000, 0.0003206500000000, 0.0000000000000000 ] - [ -0.0000543400000000, -0.0000382300000000, 0.0000000000000000 ] - [ -0.0074303300000000, 0.0126869000000000, 0.0000000000000000 ] - [ 0.0002274200000000, -0.0000741200000000, 0.0000000000000000 ] - [ -0.0000041100000000, -0.0000193500000000, 0.0000000000000000 ] - [ 0.0000245500000000, 0.0000133800000000, 0.0000000000000000 ] - [ 0.0002140300000000, -0.0002780300000000, 0.0000000000000000 ] - [ 0.0000468800000000, 0.0000408400000000, 0.0000000000000000 ] - [ 0.0000474200000000, 0.0000414400000000, 0.0000000000000000 ] - [ 0.0002097200000000, -0.0002751800000000, 0.0000000000000000 ] - [ 0.0001475800000000, 0.0001024200000000, 0.0000000000000000 ] - [ -0.0001144200000000, -0.0001262500000000, 0.0000000000000000 ] - [ 0.0000038300000000, 0.0000099400000000, 0.0000000000000000 ] - [ -0.0000089000000000, -0.0000019500000000, 0.0000000000000000 ] - [ 0.0000012600000000, 0.0000237500000000, 0.0006528700000000 ] - [ 0.0000001800000000, -0.0000267000000000, 0.0006599200000000 ] - [ 0.0011596000000000, 0.0011345800000000, 0.0016406600000000 ] - [ -0.0003142700000000, 0.0002414300000000, 0.0006773500000000 ] - [ 0.0000067200000000, -0.0000181900000000, -0.0006557300000000 ] - [ -0.0000067700000000, -0.0000054500000000, -0.0006529500000000 ] - [ 0.0000809800000000, 0.0001980800000000, -0.0004524200000000 ] - [ -0.0000834700000000, -0.0000087800000000, -0.0007087900000000 ] - [ 0.0000822700000000, 0.0001977100000000, 0.0008570000000000 ] - [ -0.0000834300000000, -0.0000092400000000, 0.0006009000000000 ] - [ 0.0000067500000000, -0.0000182800000000, 0.0006538000000000 ] - [ -0.0000067900000000, -0.0000056200000000, 0.0006565900000000 ] - [ 0.0011467700000000, 0.0011113600000000, 0.0003150700000000 ] - [ -0.0003123900000000, 0.0002406000000000, -0.0006360700000000 ] - [ 0.0000012100000000, 0.0000242100000000, -0.0006568100000000 ] - [ 0.0000002100000000, -0.0000267600000000, -0.0006498600000000 ] - [ 0.0000067200000000, -0.0000181900000000, 0.0006557300000000 ] - [ -0.0000067700000000, -0.0000054500000000, 0.0006529500000000 ] - [ 0.0000809800000000, 0.0001980800000000, 0.0004524200000000 ] - [ -0.0000834700000000, -0.0000087800000000, 0.0007087900000000 ] - [ 0.0000012600000000, 0.0000237500000000, -0.0006528700000000 ] - [ 0.0000001800000000, -0.0000267000000000, -0.0006599200000000 ] - [ 0.0011596000000000, 0.0011345800000000, -0.0016406600000000 ] - [ -0.0003142700000000, 0.0002414300000000, -0.0006773500000000 ] - [ 0.0011467700000000, 0.0011113600000000, -0.0003150700000000 ] - [ -0.0003123900000000, 0.0002406000000000, 0.0006360700000000 ] - [ 0.0000012100000000, 0.0000242100000000, 0.0006568100000000 ] - [ 0.0000002100000000, -0.0000267600000000, 0.0006498600000000 ] - [ 0.0000822700000000, 0.0001977100000000, -0.0008570000000000 ] - [ -0.0000834300000000, -0.0000092400000000, -0.0006009000000000 ] - [ 0.0000067500000000, -0.0000182800000000, -0.0006538000000000 ] - [ -0.0000067900000000, -0.0000056200000000, -0.0006565900000000 ] - [ -0.0000310200000000, -0.0007746800000000, -0.0001853300000000 ] - [ 0.0000214500000000, -0.0007643600000000, -0.0002364300000000 ] - [ -0.0000315400000000, -0.0006934400000000, -0.0001557100000000 ] - [ 0.0000138300000000, -0.0008016200000000, -0.0002390100000000 ] - [ -0.0000694200000000, 0.0007679400000000, -0.0000854100000000 ] - [ 0.0000840000000000, 0.0007814100000000, -0.0003114900000000 ] - [ -0.0000044900000000, 0.0007734000000000, -0.0002377400000000 ] - [ 0.0000030200000000, 0.0007866100000000, -0.0002342100000000 ] - [ -0.0137791300000000, 0.0141699100000000, 0.0113514200000000 ] - [ -0.0001652400000000, 0.0005158700000000, -0.0003357700000000 ] - [ -0.0000046500000000, 0.0007934600000000, 0.0002272000000000 ] - [ 0.0000019400000000, 0.0007719200000000, 0.0002462100000000 ] - [ -0.0000421800000000, -0.0007839000000000, 0.0003183900000000 ] - [ -0.0000343500000000, -0.0007520200000000, 0.0001200800000000 ] - [ 0.0004865900000000, -0.0012192800000000, 0.0001553800000000 ] - [ 0.0000299900000000, -0.0007283600000000, 0.0002120500000000 ] - [ -0.0134494800000000, 0.0126067500000000, 0.0106482000000000 ] - [ -0.0001681700000000, -0.0010381100000000, -0.0008002700000000 ] - [ -0.0000046700000000, -0.0007605600000000, -0.0002379000000000 ] - [ 0.0000019300000000, -0.0007822900000000, -0.0002186400000000 ] - [ 0.0004926300000000, 0.0003317300000000, -0.0003053400000000 ] - [ 0.0000305800000000, 0.0008258300000000, -0.0002511700000000 ] - [ -0.0000429800000000, 0.0007693000000000, -0.0001452500000000 ] - [ -0.0000351300000000, 0.0008020000000000, -0.0003450800000000 ] - [ -0.0000312500000000, 0.0008609700000000, 0.0003081700000000 ] - [ 0.0000137600000000, 0.0007522800000000, 0.0002254600000000 ] - [ -0.0000312000000000, 0.0007795600000000, 0.0002803300000000 ] - [ 0.0000215100000000, 0.0007900000000000, 0.0002288100000000 ] - [ -0.0000696200000000, -0.0007850300000000, 0.0003801800000000 ] - [ 0.0000836600000000, -0.0007723600000000, 0.0001531000000000 ] - [ -0.0000044800000000, -0.0007808500000000, 0.0002272400000000 ] - [ 0.0000030100000000, -0.0007675400000000, 0.0002308200000000 ] - [ -0.0000421800000000, -0.0007839000000000, -0.0003183900000000 ] - [ -0.0000343500000000, -0.0007520200000000, -0.0001200800000000 ] - [ 0.0004865900000000, -0.0012192800000000, -0.0001553800000000 ] - [ 0.0000299900000000, -0.0007283600000000, -0.0002120500000000 ] - [ -0.0137791300000000, 0.0141699100000000, -0.0113514200000000 ] - [ -0.0001652400000000, 0.0005158700000000, 0.0003357700000000 ] - [ -0.0000046500000000, 0.0007934600000000, -0.0002272000000000 ] - [ 0.0000019400000000, 0.0007719200000000, -0.0002462100000000 ] - [ -0.0000694200000000, 0.0007679400000000, 0.0000854100000000 ] - [ 0.0000840000000000, 0.0007814100000000, 0.0003114900000000 ] - [ -0.0000044900000000, 0.0007734000000000, 0.0002377400000000 ] - [ 0.0000030200000000, 0.0007866100000000, 0.0002342100000000 ] - [ -0.0000310200000000, -0.0007746800000000, 0.0001853300000000 ] - [ 0.0000214500000000, -0.0007643600000000, 0.0002364300000000 ] - [ -0.0000315400000000, -0.0006934400000000, 0.0001557100000000 ] - [ 0.0000138300000000, -0.0008016200000000, 0.0002390100000000 ] - [ -0.0000696200000000, -0.0007850300000000, -0.0003801800000000 ] - [ 0.0000836600000000, -0.0007723600000000, -0.0001531000000000 ] - [ -0.0000044800000000, -0.0007808500000000, -0.0002272400000000 ] - [ 0.0000030100000000, -0.0007675400000000, -0.0002308200000000 ] - [ -0.0000312500000000, 0.0008609700000000, -0.0003081700000000 ] - [ 0.0000137600000000, 0.0007522800000000, -0.0002254600000000 ] - [ -0.0000312000000000, 0.0007795600000000, -0.0002803300000000 ] - [ 0.0000215100000000, 0.0007900000000000, -0.0002288100000000 ] - [ 0.0004926300000000, 0.0003317300000000, 0.0003053400000000 ] - [ 0.0000305800000000, 0.0008258300000000, 0.0002511700000000 ] - [ -0.0000429800000000, 0.0007693000000000, 0.0001452500000000 ] - [ -0.0000351300000000, 0.0008020000000000, 0.0003450800000000 ] - [ -0.0134494800000000, 0.0126067500000000, -0.0106482000000000 ] - [ -0.0001681700000000, -0.0010381100000000, 0.0008002700000000 ] - [ -0.0000046700000000, -0.0007605600000000, 0.0002379000000000 ] - [ 0.0000019300000000, -0.0007822900000000, 0.0002186400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000700000000, -0.0000000700000000, -0.0000058800000000 ] - [ 0.0000004500000000, -0.0000000400000000, -0.0000486500000000 ] - [ 0.0000655700000000, -0.0001210200000000, 0.0054840500000000 ] - [ -0.0000030000000000, -0.0000046000000000, -0.0001908200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1208354500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005235400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000005000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000046000000000 ] - [ -0.0000001500000000, 0.0000000200000000, 0.0000123800000000 ] - [ -0.0000003700000000, -0.0000000500000000, 0.0000123700000000 ] - [ 0.0000003700000000, 0.0000000500000000, 0.0000123700000000 ] - [ 0.0000001500000000, -0.0000000200000000, 0.0000123800000000 ] - [ 0.0000001300000000, -0.0000014000000000, 0.0000434900000000 ] - [ 0.0000000500000000, 0.0000006600000000, 0.0000219000000000 ] - [ -0.0000001700000000, -0.0000004300000000, -0.0000032900000000 ] - [ 0.0000000200000000, 0.0000000400000000, 0.0000058300000000 ] - [ 0.0000002500000000, -0.0000002500000000, 0.0000193500000000 ] - [ -0.0000002100000000, 0.0000001900000000, 0.0000126700000000 ] - [ -0.0000002500000000, 0.0000002500000000, 0.0000193500000000 ] - [ 0.0000002100000000, -0.0000001900000000, 0.0000126700000000 ] - [ -0.0001345400000000, 0.0000011400000000, 0.0051169400000000 ] - [ 0.0001345400000000, -0.0000011400000000, 0.0051169400000000 ] - [ 0.0000000100000000, -0.0000000300000000, -0.0000035200000000 ] - [ -0.0000000100000000, 0.0000000300000000, -0.0000035200000000 ] - [ 0.0000001700000000, 0.0000004300000000, -0.0000032900000000 ] - [ -0.0000000200000000, -0.0000000400000000, 0.0000058300000000 ] - [ -0.0000001300000000, 0.0000014000000000, 0.0000434900000000 ] - [ -0.0000000500000000, -0.0000006600000000, 0.0000219000000000 ] - [ 0.0000020800000000, -0.0000013300000000, 0.0000174400000000 ] - [ -0.0000020800000000, 0.0000013300000000, 0.0000174400000000 ] - [ -0.0000001100000000, 0.0000001400000000, -0.0000002500000000 ] - [ 0.0000001100000000, -0.0000001400000000, -0.0000002500000000 ] - [ 0.0000029400000000, 0.0000052600000000, -0.0001872700000000 ] - [ -0.0000001800000000, -0.0000001700000000, -0.0000049300000000 ] - [ -0.0000029400000000, -0.0000052600000000, -0.0001872700000000 ] - [ 0.0000001800000000, 0.0000001700000000, -0.0000049300000000 ] - [ -0.0000655700000000, 0.0001210200000000, 0.0054840500000000 ] - [ 0.0000030000000000, 0.0000046000000000, -0.0001908200000000 ] - [ 0.0000000700000000, 0.0000000700000000, -0.0000058800000000 ] - [ -0.0000004500000000, 0.0000000400000000, -0.0000486500000000 ] - [ 0.0000009800000000, 0.0000046300000000, 0.0001489700000000 ] - [ 0.0000000200000000, 0.0000003100000000, -0.0000328900000000 ] - [ -0.0000000200000000, -0.0000003100000000, -0.0000328900000000 ] - [ -0.0000009800000000, -0.0000046300000000, 0.0001489700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000879300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000584600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000032800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000012500000000 ] - [ -0.0000022500000000, -0.0000205100000000, 0.0006547400000000 ] - [ 0.0000079100000000, 0.0000035500000000, 0.0006553200000000 ] - [ 0.0011834100000000, 0.0020393400000000, 0.0017019300000000 ] - [ -0.0001982400000000, 0.0001694600000000, 0.0005319200000000 ] - [ -0.0000034300000000, 0.0000009700000000, -0.0006572000000000 ] - [ 0.0000013600000000, -0.0000034500000000, -0.0006515400000000 ] - [ 0.0000298100000000, 0.0002158600000000, -0.0002362500000000 ] - [ -0.0000362600000000, 0.0000150600000000, -0.0006012900000000 ] - [ 0.0000341900000000, 0.0002127500000000, 0.0010731400000000 ] - [ -0.0000370300000000, 0.0000155200000000, 0.0007093400000000 ] - [ -0.0000036300000000, 0.0000012200000000, 0.0006526600000000 ] - [ 0.0000015600000000, -0.0000034800000000, 0.0006582800000000 ] - [ 0.0011572300000000, 0.0019958800000000, 0.0003646400000000 ] - [ -0.0002009600000000, 0.0001727200000000, -0.0007839900000000 ] - [ -0.0000022200000000, -0.0000214800000000, -0.0006554700000000 ] - [ 0.0000078700000000, 0.0000037500000000, -0.0006547000000000 ] - [ 0.0000036300000000, -0.0000012200000000, 0.0006526600000000 ] - [ -0.0000015600000000, 0.0000034800000000, 0.0006582800000000 ] - [ -0.0000341900000000, -0.0002127500000000, 0.0010731400000000 ] - [ 0.0000370300000000, -0.0000155200000000, 0.0007093400000000 ] - [ 0.0000022200000000, 0.0000214800000000, -0.0006554700000000 ] - [ -0.0000078700000000, -0.0000037500000000, -0.0006547000000000 ] - [ -0.0011572300000000, -0.0019958800000000, 0.0003646400000000 ] - [ 0.0002009600000000, -0.0001727200000000, -0.0007839900000000 ] - [ -0.0011834100000000, -0.0020393400000000, 0.0017019300000000 ] - [ 0.0001982400000000, -0.0001694600000000, 0.0005319200000000 ] - [ 0.0000022500000000, 0.0000205100000000, 0.0006547400000000 ] - [ -0.0000079100000000, -0.0000035500000000, 0.0006553200000000 ] - [ -0.0000298100000000, -0.0002158600000000, -0.0002362500000000 ] - [ 0.0000362600000000, -0.0000150600000000, -0.0006012900000000 ] - [ 0.0000034300000000, -0.0000009700000000, -0.0006572000000000 ] - [ -0.0000013600000000, 0.0000034500000000, -0.0006515400000000 ] - [ -0.0000119200000000, -0.0007675400000000, -0.0002496700000000 ] - [ 0.0000084700000000, -0.0007781300000000, -0.0002463400000000 ] - [ -0.0000229700000000, -0.0007615800000000, -0.0002475300000000 ] - [ -0.0000002300000000, -0.0007988000000000, -0.0002828300000000 ] - [ -0.0000713000000000, 0.0007981600000000, -0.0003719700000000 ] - [ 0.0000087400000000, 0.0008310300000000, -0.0003366500000000 ] - [ 0.0000005800000000, 0.0007715400000000, -0.0002385300000000 ] - [ -0.0000005800000000, 0.0007754000000000, -0.0002340500000000 ] - [ -0.0209007800000000, 0.0129337600000000, 0.0254354000000000 ] - [ -0.0000109400000000, 0.0000702600000000, -0.0003488200000000 ] - [ 0.0000008200000000, 0.0007811300000000, 0.0002321400000000 ] - [ -0.0000034500000000, 0.0007731700000000, 0.0002396800000000 ] - [ -0.0000523300000000, -0.0007973900000000, 0.0003193800000000 ] - [ -0.0000342900000000, -0.0007215300000000, 0.0002203800000000 ] - [ -0.0006991000000000, -0.0012579400000000, -0.0002816200000000 ] - [ 0.0000226700000000, -0.0007278900000000, 0.0003476100000000 ] - [ -0.0199060800000000, 0.0108191400000000, 0.0240309100000000 ] - [ -0.0000504900000000, -0.0014967200000000, -0.0008495900000000 ] - [ 0.0000008500000000, -0.0007732900000000, -0.0002329600000000 ] - [ -0.0000033700000000, -0.0007807300000000, -0.0002260300000000 ] - [ -0.0006928000000000, 0.0002514800000000, -0.0007861800000000 ] - [ 0.0000225600000000, 0.0008252700000000, -0.0001182000000000 ] - [ -0.0000514700000000, 0.0007573300000000, -0.0001467200000000 ] - [ -0.0000335800000000, 0.0008334300000000, -0.0002433900000000 ] - [ -0.0000228600000000, 0.0007937600000000, 0.0002189500000000 ] - [ 0.0000000800000000, 0.0007550400000000, 0.0001828000000000 ] - [ -0.0000114900000000, 0.0007866500000000, 0.0002151600000000 ] - [ 0.0000081900000000, 0.0007758600000000, 0.0002189300000000 ] - [ -0.0000690600000000, -0.0007536700000000, 0.0000989500000000 ] - [ 0.0000076800000000, -0.0007228600000000, 0.0001271300000000 ] - [ 0.0000006800000000, -0.0007820100000000, 0.0002272200000000 ] - [ -0.0000005600000000, -0.0007787800000000, 0.0002313100000000 ] - [ 0.0000514700000000, -0.0007573300000000, -0.0001467200000000 ] - [ 0.0000335800000000, -0.0008334300000000, -0.0002433900000000 ] - [ 0.0006928000000000, -0.0002514800000000, -0.0007861800000000 ] - [ -0.0000225600000000, -0.0008252700000000, -0.0001182000000000 ] - [ 0.0199060800000000, -0.0108191400000000, 0.0240309100000000 ] - [ 0.0000504900000000, 0.0014967200000000, -0.0008495900000000 ] - [ -0.0000008500000000, 0.0007732900000000, -0.0002329600000000 ] - [ 0.0000033700000000, 0.0007807300000000, -0.0002260300000000 ] - [ 0.0000690600000000, 0.0007536700000000, 0.0000989500000000 ] - [ -0.0000076800000000, 0.0007228600000000, 0.0001271300000000 ] - [ -0.0000006800000000, 0.0007820100000000, 0.0002272200000000 ] - [ 0.0000005600000000, 0.0007787800000000, 0.0002313100000000 ] - [ 0.0000114900000000, -0.0007866500000000, 0.0002151600000000 ] - [ -0.0000081900000000, -0.0007758600000000, 0.0002189300000000 ] - [ 0.0000228600000000, -0.0007937600000000, 0.0002189500000000 ] - [ -0.0000000800000000, -0.0007550400000000, 0.0001828000000000 ] - [ 0.0000713000000000, -0.0007981600000000, -0.0003719700000000 ] - [ -0.0000087400000000, -0.0008310300000000, -0.0003366500000000 ] - [ -0.0000005800000000, -0.0007715400000000, -0.0002385300000000 ] - [ 0.0000005800000000, -0.0007754000000000, -0.0002340500000000 ] - [ 0.0000229700000000, 0.0007615800000000, -0.0002475300000000 ] - [ 0.0000002300000000, 0.0007988000000000, -0.0002828300000000 ] - [ 0.0000119200000000, 0.0007675400000000, -0.0002496700000000 ] - [ -0.0000084700000000, 0.0007781300000000, -0.0002463400000000 ] - [ 0.0006991000000000, 0.0012579400000000, -0.0002816200000000 ] - [ -0.0000226700000000, 0.0007278900000000, 0.0003476100000000 ] - [ 0.0000523300000000, 0.0007973900000000, 0.0003193800000000 ] - [ 0.0000342900000000, 0.0007215300000000, 0.0002203800000000 ] - [ 0.0209007800000000, -0.0129337600000000, 0.0254354000000000 ] - [ 0.0000109400000000, -0.0000702600000000, -0.0003488200000000 ] - [ -0.0000008200000000, -0.0007811300000000, 0.0002321400000000 ] - [ 0.0000034500000000, -0.0007731700000000, 0.0002396800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015612600000000, 0.0000000000000000, 0.0020142500000000 ] - [ 0.0016105100000000, 0.0000000000000000, -0.0020645900000000 ] - [ -0.0000081600000000, 0.0000000000000000, 0.0000006900000000 ] - [ -0.0000080900000000, 0.0000000000000000, -0.0000021000000000 ] - [ -0.0000071500000000, 0.0000011400000000, -0.0000029400000000 ] - [ -0.0000079600000000, 0.0000001600000000, 0.0000072300000000 ] - [ -0.0000448300000000, 0.0011473300000000, 0.0011656800000000 ] - [ 0.0006409100000000, -0.0003147200000000, -0.0001963000000000 ] - [ -0.0001151600000000, -0.0000821600000000, -0.0000327700000000 ] - [ 0.0000019600000000, 0.0000832900000000, 0.0000359000000000 ] - [ -0.0000172300000000, -0.0000067500000000, 0.0000027300000000 ] - [ 0.0000033900000000, 0.0000067100000000, -0.0000021400000000 ] - [ -0.0000157700000000, -0.0000521100000000, -0.0000291500000000 ] - [ -0.0000157100000000, 0.0000522500000000, 0.0000278500000000 ] - [ -0.0000157700000000, 0.0000521100000000, -0.0000291500000000 ] - [ -0.0000157100000000, -0.0000522500000000, 0.0000278500000000 ] - [ -0.0001119700000000, 0.0000812900000000, 0.0000311500000000 ] - [ 0.0000016800000000, -0.0000834800000000, -0.0000373100000000 ] - [ -0.0000172400000000, 0.0000066800000000, -0.0000040700000000 ] - [ 0.0000033400000000, -0.0000067200000000, 0.0000007700000000 ] - [ -0.0000070800000000, -0.0000013200000000, 0.0000016800000000 ] - [ -0.0000078100000000, -0.0000001400000000, -0.0000086200000000 ] - [ -0.0000527300000000, -0.0011594400000000, -0.0011751800000000 ] - [ 0.0006349600000000, 0.0003118100000000, 0.0002026300000000 ] - [ 0.0001704800000000, 0.0000000000000000, -0.0000020200000000 ] - [ -0.0001659800000000, 0.0000000000000000, -0.0000004400000000 ] - [ -0.0000028500000000, 0.0000000000000000, -0.0000007200000000 ] - [ -0.0000113200000000, 0.0000000000000000, -0.0000006800000000 ] - [ -0.0000172300000000, 0.0000067500000000, 0.0000027300000000 ] - [ 0.0000033900000000, -0.0000067100000000, -0.0000021400000000 ] - [ -0.0001151600000000, 0.0000821600000000, -0.0000327700000000 ] - [ 0.0000019600000000, -0.0000832900000000, 0.0000359000000000 ] - [ -0.0000448300000000, -0.0011473300000000, 0.0011656800000000 ] - [ 0.0006409100000000, 0.0003147200000000, -0.0001963000000000 ] - [ -0.0000071500000000, -0.0000011400000000, -0.0000029400000000 ] - [ -0.0000079600000000, -0.0000001600000000, 0.0000072300000000 ] - [ 0.0000536200000000, -0.0000014000000000, -0.0000008900000000 ] - [ -0.0000106900000000, -0.0000001800000000, -0.0000006400000000 ] - [ 0.0000536200000000, 0.0000014000000000, -0.0000008900000000 ] - [ -0.0000106900000000, 0.0000001800000000, -0.0000006400000000 ] - [ -0.0000527300000000, 0.0011594400000000, -0.0011751800000000 ] - [ 0.0006349600000000, -0.0003118100000000, 0.0002026300000000 ] - [ -0.0000070800000000, 0.0000013200000000, 0.0000016800000000 ] - [ -0.0000078100000000, 0.0000001400000000, -0.0000086200000000 ] - [ -0.0000172400000000, -0.0000066800000000, -0.0000040700000000 ] - [ 0.0000033400000000, 0.0000067200000000, 0.0000007700000000 ] - [ -0.0001119700000000, -0.0000812900000000, 0.0000311500000000 ] - [ 0.0000016800000000, 0.0000834800000000, -0.0000373100000000 ] - [ -0.0150340300000000, 0.0000000000000000, 0.0008215400000000 ] - [ 0.0005143000000000, 0.0000000000000000, 0.0006541300000000 ] - [ -0.0000097400000000, 0.0000000000000000, 0.0006543800000000 ] - [ -0.0000046600000000, 0.0000000000000000, 0.0006544200000000 ] - [ 0.0022132900000000, 0.0000000000000000, -0.0030476200000000 ] - [ 0.0022422400000000, 0.0000000000000000, 0.0017739800000000 ] - [ -0.0000069700000000, 0.0000000000000000, -0.0006540900000000 ] - [ -0.0000070000000000, 0.0000000000000000, -0.0006570700000000 ] - [ -0.0000176200000000, -0.0000002200000000, 0.0006539400000000 ] - [ -0.0000014000000000, -0.0000000700000000, 0.0006540800000000 ] - [ -0.0000176200000000, 0.0000002200000000, 0.0006539400000000 ] - [ -0.0000014000000000, 0.0000000700000000, 0.0006540800000000 ] - [ 0.0000049800000000, -0.0000884400000000, -0.0006085100000000 ] - [ 0.0000049300000000, 0.0000890400000000, -0.0007032300000000 ] - [ 0.0000049800000000, 0.0000884400000000, -0.0006085100000000 ] - [ 0.0000049300000000, -0.0000890400000000, -0.0007032300000000 ] - [ -0.0000081600000000, 0.0000000000000000, 0.0007062700000000 ] - [ -0.0000089100000000, 0.0000000000000000, 0.0006015900000000 ] - [ -0.0000068600000000, 0.0000000000000000, 0.0006522000000000 ] - [ -0.0000069200000000, 0.0000000000000000, 0.0006562100000000 ] - [ -0.0005391700000000, 0.0000000000000000, -0.0006551200000000 ] - [ 0.0002997500000000, 0.0000000000000000, -0.0006561000000000 ] - [ -0.0000120600000000, 0.0000000000000000, -0.0006557600000000 ] - [ -0.0000036600000000, 0.0000000000000000, -0.0006557900000000 ] - [ 0.0000012600000000, -0.0001638800000000, 0.0006348100000000 ] - [ 0.0000013700000000, 0.0001644700000000, 0.0006740600000000 ] - [ 0.0000012600000000, 0.0001638800000000, 0.0006348100000000 ] - [ 0.0000013700000000, -0.0001644700000000, 0.0006740600000000 ] - [ -0.0000541300000000, -0.0000006200000000, -0.0006555500000000 ] - [ 0.0000279200000000, 0.0000000100000000, -0.0006554200000000 ] - [ -0.0000541300000000, 0.0000006200000000, -0.0006555500000000 ] - [ 0.0000279200000000, -0.0000000100000000, -0.0006554200000000 ] - [ 0.0004268400000000, -0.0007791200000000, -0.0002339500000000 ] - [ -0.0001477700000000, -0.0007773200000000, -0.0002340400000000 ] - [ -0.0000000800000000, -0.0007770600000000, -0.0002335100000000 ] - [ -0.0000146500000000, -0.0007770500000000, -0.0002335200000000 ] - [ -0.0000000800000000, 0.0007770600000000, -0.0002335100000000 ] - [ -0.0000146500000000, 0.0007770500000000, -0.0002335200000000 ] - [ 0.0004268400000000, 0.0007791200000000, -0.0002339500000000 ] - [ -0.0001477700000000, 0.0007773200000000, -0.0002340400000000 ] - [ -0.0000071000000000, 0.0007835100000000, 0.0002199600000000 ] - [ -0.0000070900000000, 0.0007706000000000, 0.0002440400000000 ] - [ 0.0014655900000000, 0.0016686400000000, -0.0003089100000000 ] - [ 0.0015410900000000, -0.0001625400000000, 0.0007482200000000 ] - [ 0.0014655900000000, -0.0016686400000000, -0.0003089100000000 ] - [ 0.0015410900000000, 0.0001625400000000, 0.0007482200000000 ] - [ -0.0000071000000000, -0.0007835100000000, 0.0002199600000000 ] - [ -0.0000070900000000, -0.0007706000000000, 0.0002440400000000 ] - [ 0.0000014900000000, -0.0007761400000000, -0.0002338500000000 ] - [ -0.0000186100000000, -0.0007771000000000, -0.0002333700000000 ] - [ 0.0003306600000000, -0.0007760300000000, -0.0002311100000000 ] - [ -0.0008182100000000, -0.0007763900000000, -0.0002334900000000 ] - [ 0.0003306600000000, 0.0007760300000000, -0.0002311100000000 ] - [ -0.0008182100000000, 0.0007763900000000, -0.0002334900000000 ] - [ 0.0000014900000000, 0.0007761400000000, -0.0002338500000000 ] - [ -0.0000186100000000, 0.0007771000000000, -0.0002333700000000 ] - [ 0.0000494900000000, 0.0007307700000000, 0.0001093000000000 ] - [ 0.0000515400000000, 0.0008241700000000, 0.0003566300000000 ] - [ -0.0000051500000000, 0.0007296700000000, 0.0002574800000000 ] - [ -0.0000051100000000, 0.0008245500000000, 0.0002066500000000 ] - [ -0.0000051500000000, -0.0007296700000000, 0.0002574800000000 ] - [ -0.0000051100000000, -0.0008245500000000, 0.0002066500000000 ] - [ 0.0000494900000000, -0.0007307700000000, 0.0001093000000000 ] - [ 0.0000515400000000, -0.0008241700000000, 0.0003566300000000 ] - [ 0.0001078300000000, -0.0006518500000000, -0.0000778400000000 ] - [ 0.0001082400000000, -0.0009042600000000, -0.0003896100000000 ] - [ -0.0000085700000000, -0.0007793100000000, -0.0002170900000000 ] - [ -0.0000085000000000, -0.0007747000000000, -0.0002495600000000 ] - [ -0.0000085700000000, 0.0007793100000000, -0.0002170900000000 ] - [ -0.0000085000000000, 0.0007747000000000, -0.0002495600000000 ] - [ 0.0001078300000000, 0.0006518500000000, -0.0000778400000000 ] - [ 0.0001082400000000, 0.0009042600000000, -0.0003896100000000 ] - [ 0.0000002200000000, 0.0007770600000000, 0.0002321200000000 ] - [ -0.0000143000000000, 0.0007770800000000, 0.0002321500000000 ] - [ -0.0000037500000000, 0.0007762500000000, 0.0002319400000000 ] - [ -0.0000321500000000, 0.0007770600000000, 0.0002322400000000 ] - [ -0.0000037500000000, -0.0007762500000000, 0.0002319400000000 ] - [ -0.0000321500000000, -0.0007770600000000, 0.0002322400000000 ] - [ 0.0000002200000000, -0.0007770600000000, 0.0002321200000000 ] - [ -0.0000143000000000, -0.0007770800000000, 0.0002321500000000 ] - [ -0.0000071900000000, -0.0007734700000000, -0.0002238300000000 ] - [ -0.0000070900000000, -0.0007804500000000, -0.0002432500000000 ] - [ -0.0000366900000000, -0.0008969000000000, -0.0000842500000000 ] - [ -0.0000366500000000, -0.0006565400000000, -0.0003837500000000 ] - [ -0.0000366900000000, 0.0008969000000000, -0.0000842500000000 ] - [ -0.0000366500000000, 0.0006565400000000, -0.0003837500000000 ] - [ -0.0000071900000000, 0.0007734700000000, -0.0002238300000000 ] - [ -0.0000070900000000, 0.0007804500000000, -0.0002432500000000 ] - [ -0.0001682400000000, 0.0007697700000000, 0.0002305900000000 ] - [ 0.0000347000000000, 0.0007769600000000, 0.0002310600000000 ] - [ 0.0000088200000000, 0.0007773800000000, 0.0002319800000000 ] - [ -0.0000391100000000, 0.0007771400000000, 0.0002319900000000 ] - [ 0.0000088200000000, -0.0007773800000000, 0.0002319800000000 ] - [ -0.0000391100000000, -0.0007771400000000, 0.0002319900000000 ] - [ -0.0001682400000000, -0.0007697700000000, 0.0002305900000000 ] - [ 0.0000347000000000, -0.0007769600000000, 0.0002310600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000029800000000, -0.0007797300000000, 0.0000025500000000 ] - [ -0.0000029800000000, -0.0007797300000000, 0.0000025500000000 ] - [ 0.0000000200000000, 0.0001167200000000, -0.0000004500000000 ] - [ -0.0000000200000000, 0.0001167200000000, -0.0000004500000000 ] - [ -0.0001196500000000, 0.0000194700000000, -0.0000212400000000 ] - [ -0.0000594200000000, -0.0000313400000000, 0.0000031100000000 ] - [ 0.0012493200000000, 0.0011065200000000, 0.0019984400000000 ] - [ -0.0002088300000000, 0.0002365500000000, 0.0001721800000000 ] - [ 0.0001341600000000, 0.0001933600000000, 0.0002147600000000 ] - [ -0.0000810900000000, -0.0000133100000000, 0.0000148900000000 ] - [ 0.0000529900000000, -0.0000223500000000, 0.0000007000000000 ] - [ 0.0000559800000000, -0.0000099900000000, -0.0000040500000000 ] - [ 0.0000211100000000, 0.0000510900000000, 0.0000155900000000 ] - [ -0.0000211100000000, 0.0000510900000000, 0.0000155900000000 ] - [ -0.0000207300000000, 0.0000513700000000, -0.0000165700000000 ] - [ 0.0000207300000000, 0.0000513700000000, -0.0000165700000000 ] - [ -0.0001341600000000, 0.0001933600000000, 0.0002147600000000 ] - [ 0.0000810900000000, -0.0000133100000000, 0.0000148900000000 ] - [ -0.0000529900000000, -0.0000223500000000, 0.0000007000000000 ] - [ -0.0000559800000000, -0.0000099900000000, -0.0000040500000000 ] - [ 0.0001196500000000, 0.0000194700000000, -0.0000212400000000 ] - [ 0.0000594200000000, -0.0000313400000000, 0.0000031100000000 ] - [ -0.0012493200000000, 0.0011065200000000, 0.0019984400000000 ] - [ 0.0002088300000000, 0.0002365500000000, 0.0001721800000000 ] - [ 0.0000000000000000, -0.0007281300000000, -0.0000014700000000 ] - [ 0.0000000000000000, -0.0001338400000000, -0.0000002300000000 ] - [ 0.0000000000000000, 0.0001075800000000, -0.0000004200000000 ] - [ 0.0000000000000000, 0.0000754800000000, -0.0000004300000000 ] - [ -0.0000529100000000, -0.0000224400000000, -0.0000015600000000 ] - [ -0.0000559500000000, -0.0000099000000000, 0.0000031800000000 ] - [ -0.0001381900000000, 0.0001935600000000, -0.0002141000000000 ] - [ 0.0000807700000000, -0.0000132300000000, -0.0000162000000000 ] - [ -0.0012788400000000, 0.0011307900000000, -0.0020363800000000 ] - [ 0.0002093200000000, 0.0002369100000000, -0.0001699900000000 ] - [ 0.0001197500000000, 0.0000197800000000, 0.0000203800000000 ] - [ 0.0000595500000000, -0.0000312800000000, -0.0000039600000000 ] - [ 0.0000000000000000, 0.0008246100000000, -0.0002393600000000 ] - [ 0.0000000000000000, 0.0000657800000000, -0.0000233200000000 ] - [ 0.0000000000000000, 0.0008141200000000, 0.0002496400000000 ] - [ 0.0000000000000000, 0.0000662100000000, 0.0000227300000000 ] - [ 0.0012788400000000, 0.0011307900000000, -0.0020363800000000 ] - [ -0.0002093200000000, 0.0002369100000000, -0.0001699900000000 ] - [ -0.0001197500000000, 0.0000197800000000, 0.0000203800000000 ] - [ -0.0000595500000000, -0.0000312800000000, -0.0000039600000000 ] - [ 0.0000529100000000, -0.0000224400000000, -0.0000015600000000 ] - [ 0.0000559500000000, -0.0000099000000000, 0.0000031800000000 ] - [ 0.0001381900000000, 0.0001935600000000, -0.0002141000000000 ] - [ -0.0000807700000000, -0.0000132300000000, -0.0000162000000000 ] - [ 0.0000000000000000, -0.0140615100000000, 0.0008066000000000 ] - [ 0.0000000000000000, -0.0004314300000000, 0.0006547000000000 ] - [ 0.0000000000000000, 0.0002476700000000, 0.0006546200000000 ] - [ 0.0000000000000000, 0.0001781400000000, 0.0006546100000000 ] - [ 0.0000065000000000, -0.0009359300000000, -0.0006606700000000 ] - [ -0.0000065000000000, -0.0009359300000000, -0.0006606700000000 ] - [ -0.0000000200000000, 0.0001199600000000, -0.0006552100000000 ] - [ 0.0000000200000000, 0.0001199600000000, -0.0006552100000000 ] - [ 0.0000000000000000, 0.0000400500000000, 0.0005380300000000 ] - [ 0.0000000000000000, 0.0000519100000000, 0.0005761000000000 ] - [ 0.0000000000000000, 0.0000405400000000, 0.0007702100000000 ] - [ 0.0000000000000000, 0.0000524100000000, 0.0007326200000000 ] - [ -0.0000889700000000, 0.0001267000000000, -0.0007696400000000 ] - [ 0.0000889700000000, 0.0001267000000000, -0.0007696400000000 ] - [ 0.0000885200000000, 0.0001270500000000, -0.0005416000000000 ] - [ -0.0000885200000000, 0.0001270500000000, -0.0005416000000000 ] - [ 0.0000001500000000, -0.0002353800000000, 0.0006540400000000 ] - [ -0.0000001500000000, -0.0002353800000000, 0.0006540400000000 ] - [ -0.0000000200000000, 0.0001226900000000, 0.0006543400000000 ] - [ 0.0000000200000000, 0.0001226900000000, 0.0006543400000000 ] - [ 0.0000000000000000, -0.0008274200000000, -0.0006527000000000 ] - [ 0.0000000000000000, -0.0004119900000000, -0.0006552600000000 ] - [ 0.0000000000000000, 0.0003061700000000, -0.0006555000000000 ] - [ 0.0000000000000000, 0.0001737100000000, -0.0006554800000000 ] - [ -0.0001648100000000, 0.0002222000000000, 0.0007370100000000 ] - [ 0.0001648100000000, 0.0002222000000000, 0.0007370100000000 ] - [ 0.0001636800000000, 0.0002214900000000, 0.0005718400000000 ] - [ -0.0001636800000000, 0.0002214900000000, 0.0005718400000000 ] - [ 0.0000000000000000, 0.0002746800000000, -0.0004226000000000 ] - [ 0.0000000000000000, 0.0000335300000000, -0.0005898700000000 ] - [ 0.0000000000000000, 0.0002723100000000, -0.0008855800000000 ] - [ 0.0000000000000000, 0.0000339100000000, -0.0007204300000000 ] - [ 0.0000000000000000, -0.0000458000000000, 0.0004998200000000 ] - [ 0.0000000000000000, -0.0006896400000000, -0.0002173100000000 ] - [ 0.0000000000000000, -0.0008752300000000, -0.0002104700000000 ] - [ 0.0000000000000000, -0.0008514200000000, -0.0002395100000000 ] - [ 0.0000000000000000, 0.0006789500000000, -0.0002559400000000 ] - [ 0.0000000000000000, 0.0007028000000000, -0.0002266800000000 ] - [ 0.0000000000000000, 0.0014934700000000, -0.0009326200000000 ] - [ 0.0000000000000000, 0.0008641400000000, -0.0002478900000000 ] - [ 0.0000347200000000, 0.0006270300000000, 0.0001947600000000 ] - [ -0.0000347200000000, 0.0006270300000000, 0.0001947600000000 ] - [ 0.0008920100000000, 0.0013357900000000, -0.0000450600000000 ] - [ -0.0008920100000000, 0.0013357900000000, -0.0000450600000000 ] - [ -0.0009150200000000, -0.0002105600000000, 0.0004971600000000 ] - [ 0.0009150200000000, -0.0002105600000000, 0.0004971600000000 ] - [ -0.0000345700000000, -0.0009270800000000, 0.0002694100000000 ] - [ 0.0000345700000000, -0.0009270800000000, 0.0002694100000000 ] - [ 0.0000000000000000, -0.0014273300000000, 0.0001689700000000 ] - [ 0.0000000000000000, -0.0008446000000000, -0.0002636700000000 ] - [ 0.0000000000000000, -0.0006746800000000, -0.0000169600000000 ] - [ 0.0000000000000000, -0.0010351800000000, -0.0006471100000000 ] - [ 0.0000000000000000, 0.0008791800000000, -0.0004522500000000 ] - [ 0.0000000000000000, 0.0005199400000000, 0.0001791200000000 ] - [ 0.0000000000000000, 0.0001289700000000, -0.0006345800000000 ] - [ 0.0000000000000000, 0.0007094000000000, -0.0002022500000000 ] - [ 0.0001669100000000, 0.0007084200000000, 0.0001421600000000 ] - [ -0.0001669100000000, 0.0007084200000000, 0.0001421600000000 ] - [ -0.0000018500000000, 0.0007031200000000, 0.0001880700000000 ] - [ 0.0000018500000000, 0.0007031200000000, 0.0001880700000000 ] - [ 0.0000018100000000, -0.0008506900000000, 0.0002765400000000 ] - [ -0.0000018100000000, -0.0008506900000000, 0.0002765400000000 ] - [ -0.0001686300000000, -0.0008468900000000, 0.0003236600000000 ] - [ 0.0001686300000000, -0.0008468900000000, 0.0003236600000000 ] - [ 0.0001288500000000, -0.0003657200000000, -0.0002306900000000 ] - [ -0.0001288500000000, -0.0003657200000000, -0.0002306900000000 ] - [ -0.0000156200000000, -0.0009085200000000, -0.0002574900000000 ] - [ 0.0000156200000000, -0.0009085200000000, -0.0002574900000000 ] - [ 0.0000157000000000, 0.0006456400000000, -0.0002084000000000 ] - [ -0.0000157000000000, 0.0006456400000000, -0.0002084000000000 ] - [ -0.0001260000000000, 0.0011872800000000, -0.0002311300000000 ] - [ 0.0001260000000000, 0.0011872800000000, -0.0002311300000000 ] - [ 0.0000000000000000, 0.0006845100000000, 0.0002528900000000 ] - [ 0.0000000000000000, 0.0007003900000000, 0.0002231300000000 ] - [ 0.0000000000000000, 0.0010915500000000, 0.0000155200000000 ] - [ 0.0000000000000000, 0.0008861000000000, 0.0002523600000000 ] - [ 0.0000000000000000, -0.0004623100000000, 0.0004476200000000 ] - [ 0.0000000000000000, -0.0006678900000000, 0.0002117600000000 ] - [ 0.0000000000000000, -0.0008697600000000, 0.0002116200000000 ] - [ 0.0000000000000000, -0.0008538400000000, 0.0002412700000000 ] - [ 0.0000141700000000, -0.0008350800000000, -0.0002913000000000 ] - [ -0.0000141700000000, -0.0008350800000000, -0.0002913000000000 ] - [ -0.0000143200000000, -0.0007725800000000, -0.0000784200000000 ] - [ 0.0000143200000000, -0.0007725800000000, -0.0000784200000000 ] - [ 0.0000147600000000, 0.0007820600000000, -0.0003888300000000 ] - [ -0.0000147600000000, 0.0007820600000000, -0.0003888300000000 ] - [ -0.0000141900000000, 0.0007189200000000, -0.0001750100000000 ] - [ 0.0000141900000000, 0.0007189200000000, -0.0001750100000000 ] - [ 0.0000000000000000, 0.0041652400000000, 0.0004714500000000 ] - [ 0.0000000000000000, 0.0008306300000000, 0.0001974600000000 ] - [ 0.0000000000000000, 0.0007731800000000, 0.0002395600000000 ] - [ 0.0000000000000000, 0.0006819300000000, 0.0002144400000000 ] - [ 0.0000000000000000, -0.0007806900000000, 0.0002234200000000 ] - [ 0.0000000000000000, -0.0008720400000000, 0.0002497900000000 ] - [ 0.0000000000000000, 0.0024540700000000, -0.0000496900000000 ] - [ 0.0000000000000000, -0.0007233900000000, 0.0002659200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009593200000000, 0.0000000000000000, 0.0009286000000000 ] - [ -0.0009593200000000, 0.0000000000000000, 0.0009286000000000 ] - [ -0.0000043900000000, 0.0000000000000000, -0.0000023000000000 ] - [ 0.0000043900000000, 0.0000000000000000, -0.0000023000000000 ] - [ 0.0000226300000000, -0.0000019000000000, -0.0000034100000000 ] - [ 0.0000093800000000, 0.0000049600000000, -0.0000030900000000 ] - [ 0.0006277300000000, 0.0009649600000000, 0.0010246200000000 ] - [ -0.0000317700000000, 0.0000203000000000, -0.0001272200000000 ] - [ 0.0003297100000000, 0.0002039000000000, 0.0004191600000000 ] - [ -0.0000241000000000, -0.0000538800000000, 0.0000508200000000 ] - [ -0.0000152300000000, -0.0000009400000000, -0.0000050600000000 ] - [ -0.0000144000000000, 0.0000016700000000, -0.0000003100000000 ] - [ 0.0000124600000000, 0.0000615500000000, 0.0000435600000000 ] - [ -0.0000124600000000, 0.0000615500000000, 0.0000435600000000 ] - [ 0.0000124600000000, -0.0000615500000000, 0.0000435600000000 ] - [ -0.0000124600000000, -0.0000615500000000, 0.0000435600000000 ] - [ -0.0003297100000000, 0.0002039000000000, 0.0004191600000000 ] - [ 0.0000241000000000, -0.0000538800000000, 0.0000508200000000 ] - [ 0.0000152300000000, -0.0000009400000000, -0.0000050600000000 ] - [ 0.0000144000000000, 0.0000016700000000, -0.0000003100000000 ] - [ -0.0000226300000000, -0.0000019000000000, -0.0000034100000000 ] - [ -0.0000093800000000, 0.0000049600000000, -0.0000030900000000 ] - [ -0.0006277300000000, 0.0009649600000000, 0.0010246200000000 ] - [ 0.0000317700000000, 0.0000203000000000, -0.0001272200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001355300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000351100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000015000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000034100000000 ] - [ -0.0000152300000000, 0.0000009400000000, -0.0000050600000000 ] - [ -0.0000144000000000, -0.0000016700000000, -0.0000003100000000 ] - [ 0.0003297100000000, -0.0002039000000000, 0.0004191600000000 ] - [ -0.0000241000000000, 0.0000538800000000, 0.0000508200000000 ] - [ 0.0006277300000000, -0.0009649600000000, 0.0010246200000000 ] - [ -0.0000317700000000, -0.0000203000000000, -0.0001272200000000 ] - [ 0.0000226300000000, 0.0000019000000000, -0.0000034100000000 ] - [ 0.0000093800000000, -0.0000049600000000, -0.0000030900000000 ] - [ 0.0000000000000000, -0.0000893600000000, -0.0001120400000000 ] - [ 0.0000000000000000, -0.0000332200000000, -0.0000116200000000 ] - [ 0.0000000000000000, 0.0000893600000000, -0.0001120400000000 ] - [ 0.0000000000000000, 0.0000332200000000, -0.0000116200000000 ] - [ -0.0006277300000000, -0.0009649600000000, 0.0010246200000000 ] - [ 0.0000317700000000, -0.0000203000000000, -0.0001272200000000 ] - [ -0.0000226300000000, 0.0000019000000000, -0.0000034100000000 ] - [ -0.0000093800000000, -0.0000049600000000, -0.0000030900000000 ] - [ 0.0000152300000000, 0.0000009400000000, -0.0000050600000000 ] - [ 0.0000144000000000, -0.0000016700000000, -0.0000003100000000 ] - [ -0.0003297100000000, -0.0002039000000000, 0.0004191600000000 ] - [ 0.0000241000000000, 0.0000538800000000, 0.0000508200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0148719300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003046100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005662300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005719100000000 ] - [ -0.0024275300000000, 0.0000000000000000, 0.0004320300000000 ] - [ 0.0024275300000000, 0.0000000000000000, 0.0004320300000000 ] - [ 0.0000014900000000, 0.0000000000000000, -0.0007395200000000 ] - [ -0.0000014900000000, 0.0000000000000000, -0.0007395200000000 ] - [ 0.0000000000000000, 0.0001167500000000, 0.0008519900000000 ] - [ 0.0000000000000000, 0.0000785100000000, 0.0008010300000000 ] - [ 0.0000000000000000, -0.0001167500000000, 0.0008519900000000 ] - [ 0.0000000000000000, -0.0000785100000000, 0.0008010300000000 ] - [ 0.0000474800000000, -0.0001143800000000, -0.0004576200000000 ] - [ -0.0000474800000000, -0.0001143800000000, -0.0004576200000000 ] - [ 0.0000474800000000, 0.0001143800000000, -0.0004576200000000 ] - [ -0.0000474800000000, 0.0001143800000000, -0.0004576200000000 ] - [ -0.0000533200000000, 0.0000000000000000, 0.0010199400000000 ] - [ 0.0000533200000000, 0.0000000000000000, 0.0010199400000000 ] - [ 0.0000020700000000, 0.0000000000000000, 0.0007315500000000 ] - [ -0.0000020700000000, 0.0000000000000000, 0.0007315500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015141700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003840100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005785600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005792900000000 ] - [ 0.0000198300000000, -0.0000830800000000, 0.0004552500000000 ] - [ -0.0000198300000000, -0.0000830800000000, 0.0004552500000000 ] - [ 0.0000198300000000, 0.0000830800000000, 0.0004552500000000 ] - [ -0.0000198300000000, 0.0000830800000000, 0.0004552500000000 ] - [ 0.0000000000000000, 0.0002322900000000, -0.0008268900000000 ] - [ 0.0000000000000000, 0.0000655500000000, -0.0008143100000000 ] - [ 0.0000000000000000, -0.0002322900000000, -0.0008268900000000 ] - [ 0.0000000000000000, -0.0000655500000000, -0.0008143100000000 ] - [ 0.0000000000000000, 0.0010114200000000, 0.0011842900000000 ] - [ 0.0000000000000000, -0.0008401500000000, -0.0002747600000000 ] - [ 0.0000000000000000, -0.0007559200000000, -0.0001894400000000 ] - [ 0.0000000000000000, -0.0007618900000000, -0.0001857900000000 ] - [ 0.0000000000000000, 0.0007559200000000, -0.0001894400000000 ] - [ 0.0000000000000000, 0.0007618900000000, -0.0001857900000000 ] - [ 0.0000000000000000, -0.0010114200000000, 0.0011842900000000 ] - [ 0.0000000000000000, 0.0008401500000000, -0.0002747600000000 ] - [ -0.0000060600000000, 0.0007942600000000, 0.0002757200000000 ] - [ 0.0000060600000000, 0.0007942600000000, 0.0002757200000000 ] - [ 0.0008636400000000, 0.0013050100000000, 0.0005528200000000 ] - [ -0.0008636400000000, 0.0013050100000000, 0.0005528200000000 ] - [ 0.0008636400000000, -0.0013050100000000, 0.0005528200000000 ] - [ -0.0008636400000000, -0.0013050100000000, 0.0005528200000000 ] - [ -0.0000060600000000, -0.0007942600000000, 0.0002757200000000 ] - [ 0.0000060600000000, -0.0007942600000000, 0.0002757200000000 ] - [ 0.0000000000000000, -0.0007528800000000, -0.0002852500000000 ] - [ 0.0000000000000000, -0.0007532900000000, -0.0002846900000000 ] - [ 0.0000000000000000, -0.0007695700000000, -0.0000691100000000 ] - [ 0.0000000000000000, -0.0008111200000000, -0.0003044000000000 ] - [ 0.0000000000000000, 0.0007695700000000, -0.0000691100000000 ] - [ 0.0000000000000000, 0.0008111200000000, -0.0003044000000000 ] - [ 0.0000000000000000, 0.0007528800000000, -0.0002852500000000 ] - [ 0.0000000000000000, 0.0007532900000000, -0.0002846900000000 ] - [ 0.0002545700000000, 0.0005768400000000, -0.0001425400000000 ] - [ -0.0002545700000000, 0.0005768400000000, -0.0001425400000000 ] - [ -0.0000006400000000, 0.0008245000000000, 0.0001532100000000 ] - [ 0.0000006400000000, 0.0008245000000000, 0.0001532100000000 ] - [ -0.0000006400000000, -0.0008245000000000, 0.0001532100000000 ] - [ 0.0000006400000000, -0.0008245000000000, 0.0001532100000000 ] - [ 0.0002545700000000, -0.0005768400000000, -0.0001425400000000 ] - [ -0.0002545700000000, -0.0005768400000000, -0.0001425400000000 ] - [ 0.0000344300000000, -0.0008022400000000, -0.0000925100000000 ] - [ -0.0000344300000000, -0.0008022400000000, -0.0000925100000000 ] - [ -0.0000054900000000, -0.0007920200000000, -0.0002862000000000 ] - [ 0.0000054900000000, -0.0007920200000000, -0.0002862000000000 ] - [ -0.0000054900000000, 0.0007920200000000, -0.0002862000000000 ] - [ 0.0000054900000000, 0.0007920200000000, -0.0002862000000000 ] - [ 0.0000344300000000, 0.0008022400000000, -0.0000925100000000 ] - [ -0.0000344300000000, 0.0008022400000000, -0.0000925100000000 ] - [ 0.0000000000000000, 0.0007623900000000, 0.0001841600000000 ] - [ 0.0000000000000000, 0.0007606400000000, 0.0001774100000000 ] - [ 0.0000000000000000, 0.0008819700000000, 0.0000354500000000 ] - [ 0.0000000000000000, 0.0007442000000000, 0.0001256600000000 ] - [ 0.0000000000000000, -0.0008819700000000, 0.0000354500000000 ] - [ 0.0000000000000000, -0.0007442000000000, 0.0001256600000000 ] - [ 0.0000000000000000, -0.0007623900000000, 0.0001841600000000 ] - [ 0.0000000000000000, -0.0007606400000000, 0.0001774100000000 ] - [ 0.0000090900000000, -0.0008083200000000, -0.0001771800000000 ] - [ -0.0000090900000000, -0.0008083200000000, -0.0001771800000000 ] - [ -0.0000062000000000, -0.0006789700000000, -0.0002266300000000 ] - [ 0.0000062000000000, -0.0006789700000000, -0.0002266300000000 ] - [ -0.0000062000000000, 0.0006789700000000, -0.0002266300000000 ] - [ 0.0000062000000000, 0.0006789700000000, -0.0002266300000000 ] - [ 0.0000090900000000, 0.0008083200000000, -0.0001771800000000 ] - [ -0.0000090900000000, 0.0008083200000000, -0.0001771800000000 ] - [ 0.0000000000000000, -0.0003967000000000, 0.0004167400000000 ] - [ 0.0000000000000000, 0.0008526100000000, 0.0003922300000000 ] - [ 0.0000000000000000, 0.0007172300000000, 0.0003162700000000 ] - [ 0.0000000000000000, 0.0007509400000000, 0.0002766900000000 ] - [ 0.0000000000000000, -0.0007172300000000, 0.0003162700000000 ] - [ 0.0000000000000000, -0.0007509400000000, 0.0002766900000000 ] - [ 0.0000000000000000, 0.0003967000000000, 0.0004167400000000 ] - [ 0.0000000000000000, -0.0008526100000000, 0.0003922300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009870600000000, 0.0000000000000000, -0.0009326200000000 ] - [ 0.0009870600000000, 0.0000000000000000, -0.0009326200000000 ] - [ 0.0000043000000000, 0.0000000000000000, 0.0000096400000000 ] - [ -0.0000043000000000, 0.0000000000000000, 0.0000096400000000 ] - [ -0.0000224400000000, 0.0000016300000000, 0.0000109000000000 ] - [ -0.0000092600000000, -0.0000049000000000, 0.0000104600000000 ] - [ -0.0006438500000000, -0.0009918200000000, -0.0010291000000000 ] - [ 0.0000334000000000, -0.0000211600000000, 0.0001381200000000 ] - [ -0.0003307800000000, -0.0002008400000000, -0.0004041500000000 ] - [ 0.0000239500000000, 0.0000534500000000, -0.0000432700000000 ] - [ 0.0000150600000000, 0.0000009000000000, 0.0000124300000000 ] - [ 0.0000142200000000, -0.0000017100000000, 0.0000077400000000 ] - [ -0.0000121800000000, -0.0000614000000000, -0.0000357700000000 ] - [ 0.0000121800000000, -0.0000614000000000, -0.0000357700000000 ] - [ -0.0000121800000000, 0.0000614000000000, -0.0000357700000000 ] - [ 0.0000121800000000, 0.0000614000000000, -0.0000357700000000 ] - [ 0.0003307800000000, -0.0002008400000000, -0.0004041500000000 ] - [ -0.0000239500000000, 0.0000534500000000, -0.0000432700000000 ] - [ -0.0000150600000000, 0.0000009000000000, 0.0000124300000000 ] - [ -0.0000142200000000, -0.0000017100000000, 0.0000077400000000 ] - [ 0.0000224400000000, 0.0000016300000000, 0.0000109000000000 ] - [ 0.0000092600000000, -0.0000049000000000, 0.0000104600000000 ] - [ 0.0006438500000000, -0.0009918200000000, -0.0010291000000000 ] - [ -0.0000334000000000, -0.0000211600000000, 0.0001381200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001381100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000425600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000088600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000108200000000 ] - [ 0.0000150600000000, -0.0000009000000000, 0.0000124300000000 ] - [ 0.0000142200000000, 0.0000017100000000, 0.0000077400000000 ] - [ -0.0003307800000000, 0.0002008400000000, -0.0004041500000000 ] - [ 0.0000239500000000, -0.0000534500000000, -0.0000432700000000 ] - [ -0.0006438500000000, 0.0009918200000000, -0.0010291000000000 ] - [ 0.0000334000000000, 0.0000211600000000, 0.0001381200000000 ] - [ -0.0000224400000000, -0.0000016300000000, 0.0000109000000000 ] - [ -0.0000092600000000, 0.0000049000000000, 0.0000104600000000 ] - [ 0.0000000000000000, 0.0000913000000000, 0.0001230700000000 ] - [ 0.0000000000000000, 0.0000326900000000, 0.0000190900000000 ] - [ 0.0000000000000000, -0.0000913000000000, 0.0001230700000000 ] - [ 0.0000000000000000, -0.0000326900000000, 0.0000190900000000 ] - [ 0.0006438500000000, 0.0009918200000000, -0.0010291000000000 ] - [ -0.0000334000000000, 0.0000211600000000, 0.0001381200000000 ] - [ 0.0000224400000000, -0.0000016300000000, 0.0000109000000000 ] - [ 0.0000092600000000, 0.0000049000000000, 0.0000104600000000 ] - [ -0.0000150600000000, -0.0000009000000000, 0.0000124300000000 ] - [ -0.0000142200000000, 0.0000017100000000, 0.0000077400000000 ] - [ 0.0003307800000000, 0.0002008400000000, -0.0004041500000000 ] - [ -0.0000239500000000, -0.0000534500000000, -0.0000432700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0150093400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010098900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007505200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007448900000000 ] - [ 0.0023932600000000, 0.0000000000000000, -0.0017251100000000 ] - [ -0.0023932600000000, 0.0000000000000000, -0.0017251100000000 ] - [ -0.0000014700000000, 0.0000000000000000, -0.0005639300000000 ] - [ 0.0000014700000000, 0.0000000000000000, -0.0005639300000000 ] - [ 0.0000000000000000, -0.0001153500000000, 0.0004671100000000 ] - [ 0.0000000000000000, -0.0000779100000000, 0.0005178900000000 ] - [ 0.0000000000000000, 0.0001153500000000, 0.0004671100000000 ] - [ 0.0000000000000000, 0.0000779100000000, 0.0005178900000000 ] - [ -0.0000472400000000, 0.0001135400000000, -0.0008433300000000 ] - [ 0.0000472400000000, 0.0001135400000000, -0.0008433300000000 ] - [ -0.0000472400000000, -0.0001135400000000, -0.0008433300000000 ] - [ 0.0000472400000000, -0.0001135400000000, -0.0008433300000000 ] - [ 0.0000514200000000, 0.0000000000000000, 0.0002999100000000 ] - [ -0.0000514200000000, 0.0000000000000000, 0.0002999100000000 ] - [ -0.0000020200000000, 0.0000000000000000, 0.0005866800000000 ] - [ 0.0000020200000000, 0.0000000000000000, 0.0005866800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028366100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009162800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007234000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007227200000000 ] - [ -0.0000193800000000, 0.0000820200000000, 0.0008605700000000 ] - [ 0.0000193800000000, 0.0000820200000000, 0.0008605700000000 ] - [ -0.0000193800000000, -0.0000820200000000, 0.0008605700000000 ] - [ 0.0000193800000000, -0.0000820200000000, 0.0008605700000000 ] - [ 0.0000000000000000, -0.0002305700000000, -0.0004777100000000 ] - [ 0.0000000000000000, -0.0000649600000000, -0.0004897300000000 ] - [ 0.0000000000000000, 0.0002305700000000, -0.0004777100000000 ] - [ 0.0000000000000000, 0.0000649600000000, -0.0004897300000000 ] - [ 0.0000000000000000, -0.0024992900000000, -0.0015638600000000 ] - [ 0.0000000000000000, -0.0007143700000000, -0.0001837500000000 ] - [ 0.0000000000000000, -0.0007979200000000, -0.0002685800000000 ] - [ 0.0000000000000000, -0.0007920200000000, -0.0002720800000000 ] - [ 0.0000000000000000, 0.0007979200000000, -0.0002685800000000 ] - [ 0.0000000000000000, 0.0007920200000000, -0.0002720800000000 ] - [ 0.0000000000000000, 0.0024992900000000, -0.0015638600000000 ] - [ 0.0000000000000000, 0.0007143700000000, -0.0001837500000000 ] - [ 0.0000059900000000, 0.0007599900000000, 0.0001979200000000 ] - [ -0.0000059900000000, 0.0007599900000000, 0.0001979200000000 ] - [ -0.0008683400000000, 0.0002468400000000, -0.0000756500000000 ] - [ 0.0008683400000000, 0.0002468400000000, -0.0000756500000000 ] - [ -0.0008683400000000, -0.0002468400000000, -0.0000756500000000 ] - [ 0.0008683400000000, -0.0002468400000000, -0.0000756500000000 ] - [ 0.0000059900000000, -0.0007599900000000, 0.0001979200000000 ] - [ -0.0000059900000000, -0.0007599900000000, 0.0001979200000000 ] - [ 0.0000000000000000, -0.0007993100000000, -0.0001749900000000 ] - [ 0.0000000000000000, -0.0008005800000000, -0.0001741200000000 ] - [ 0.0000000000000000, -0.0007835300000000, -0.0003936100000000 ] - [ 0.0000000000000000, -0.0007444300000000, -0.0001572200000000 ] - [ 0.0000000000000000, 0.0007835300000000, -0.0003936100000000 ] - [ 0.0000000000000000, 0.0007444300000000, -0.0001572200000000 ] - [ 0.0000000000000000, 0.0007993100000000, -0.0001749900000000 ] - [ 0.0000000000000000, 0.0008005800000000, -0.0001741200000000 ] - [ -0.0002541000000000, 0.0009756300000000, 0.0006134400000000 ] - [ 0.0002541000000000, 0.0009756300000000, 0.0006134400000000 ] - [ 0.0000006600000000, 0.0007299100000000, 0.0003194000000000 ] - [ -0.0000006600000000, 0.0007299100000000, 0.0003194000000000 ] - [ 0.0000006600000000, -0.0007299100000000, 0.0003194000000000 ] - [ -0.0000006600000000, -0.0007299100000000, 0.0003194000000000 ] - [ -0.0002541000000000, -0.0009756300000000, 0.0006134400000000 ] - [ 0.0002541000000000, -0.0009756300000000, 0.0006134400000000 ] - [ -0.0000339300000000, -0.0007521300000000, -0.0003696400000000 ] - [ 0.0000339300000000, -0.0007521300000000, -0.0003696400000000 ] - [ 0.0000054200000000, -0.0007621300000000, -0.0001725600000000 ] - [ -0.0000054200000000, -0.0007621300000000, -0.0001725600000000 ] - [ 0.0000054200000000, 0.0007621300000000, -0.0001725600000000 ] - [ -0.0000054200000000, 0.0007621300000000, -0.0001725600000000 ] - [ -0.0000339300000000, 0.0007521300000000, -0.0003696400000000 ] - [ 0.0000339300000000, 0.0007521300000000, -0.0003696400000000 ] - [ 0.0000000000000000, 0.0007915100000000, 0.0002885700000000 ] - [ 0.0000000000000000, 0.0007932900000000, 0.0002952300000000 ] - [ 0.0000000000000000, 0.0006744000000000, 0.0004377800000000 ] - [ 0.0000000000000000, 0.0008098100000000, 0.0003468200000000 ] - [ 0.0000000000000000, -0.0006744000000000, 0.0004377800000000 ] - [ 0.0000000000000000, -0.0008098100000000, 0.0003468200000000 ] - [ 0.0000000000000000, -0.0007915100000000, 0.0002885700000000 ] - [ 0.0000000000000000, -0.0007932900000000, 0.0002952300000000 ] - [ -0.0000091100000000, -0.0007461100000000, -0.0002806700000000 ] - [ 0.0000091100000000, -0.0007461100000000, -0.0002806700000000 ] - [ 0.0000062500000000, -0.0008744700000000, -0.0002317700000000 ] - [ -0.0000062500000000, -0.0008744700000000, -0.0002317700000000 ] - [ 0.0000062500000000, 0.0008744700000000, -0.0002317700000000 ] - [ -0.0000062500000000, 0.0008744700000000, -0.0002317700000000 ] - [ -0.0000091100000000, 0.0007461100000000, -0.0002806700000000 ] - [ 0.0000091100000000, 0.0007461100000000, -0.0002806700000000 ] - [ 0.0000000000000000, 0.0019556500000000, 0.0000612600000000 ] - [ 0.0000000000000000, 0.0007010000000000, 0.0000805900000000 ] - [ 0.0000000000000000, 0.0008375400000000, 0.0001566800000000 ] - [ 0.0000000000000000, 0.0008027800000000, 0.0001969600000000 ] - [ 0.0000000000000000, -0.0008375400000000, 0.0001566800000000 ] - [ 0.0000000000000000, -0.0008027800000000, 0.0001969600000000 ] - [ 0.0000000000000000, -0.0019556500000000, 0.0000612600000000 ] - [ 0.0000000000000000, -0.0007010000000000, 0.0000805900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000079700000000, -0.0000939000000000, -0.0000248300000000 ] - [ -0.0000082400000000, 0.0000945500000000, 0.0000248500000000 ] - [ -0.0000001300000000, 0.0000064000000000, 0.0000086100000000 ] - [ 0.0000004800000000, -0.0000059400000000, -0.0000086300000000 ] - [ -0.0000014500000000, -0.0000313000000000, -0.0000118100000000 ] - [ -0.0000000500000000, 0.0000216000000000, 0.0000083300000000 ] - [ 0.0000137900000000, -0.0000307300000000, -0.0000226300000000 ] - [ -0.0000367800000000, 0.0000139600000000, 0.0000000500000000 ] - [ 0.0308513900000000, 0.0138957200000000, 0.0209032000000000 ] - [ -0.0005173000000000, 0.0001666800000000, 0.0000376100000000 ] - [ 0.0000042500000000, 0.0000047000000000, -0.0000008400000000 ] - [ -0.0000031300000000, -0.0000019300000000, 0.0000035100000000 ] - [ -0.0002686700000000, -0.0002714500000000, 0.0007633500000000 ] - [ -0.0002692200000000, 0.0002764900000000, -0.0007610800000000 ] - [ -0.0000188700000000, -0.0000058100000000, 0.0000232000000000 ] - [ -0.0000189400000000, 0.0000068500000000, -0.0000240200000000 ] - [ 0.0300042100000000, -0.0133410900000000, -0.0199021000000000 ] - [ -0.0005202800000000, -0.0001665400000000, -0.0000237100000000 ] - [ 0.0000035700000000, -0.0000047700000000, 0.0000007600000000 ] - [ -0.0000041000000000, 0.0000021100000000, -0.0000033800000000 ] - [ -0.0000014100000000, 0.0000308700000000, 0.0000117400000000 ] - [ -0.0000002300000000, -0.0000213400000000, -0.0000083600000000 ] - [ 0.0000136100000000, 0.0000319000000000, 0.0000231500000000 ] - [ -0.0000359900000000, -0.0000136000000000, 0.0000001800000000 ] - [ 0.0056506500000000, 0.0001204900000000, -0.0001080900000000 ] - [ 0.0000554600000000, -0.0000003000000000, 0.0000000800000000 ] - [ -0.0000090500000000, 0.0000001900000000, -0.0000000500000000 ] - [ -0.0000025900000000, 0.0000002200000000, 0.0000001600000000 ] - [ 0.0000743300000000, -0.0000427100000000, 0.0000523400000000 ] - [ -0.0000687500000000, -0.0000344300000000, 0.0000340000000000 ] - [ -0.0003814800000000, 0.0004929100000000, 0.0006971900000000 ] - [ -0.0000138700000000, 0.0000301100000000, -0.0000233000000000 ] - [ 0.0000747000000000, 0.0000695100000000, -0.0000697000000000 ] - [ -0.0001077200000000, -0.0000841900000000, 0.0000080800000000 ] - [ 0.0000030700000000, 0.0000045200000000, 0.0000006300000000 ] - [ -0.0000028100000000, -0.0000035100000000, -0.0000006200000000 ] - [ -0.0000481000000000, -0.0000002300000000, 0.0000001200000000 ] - [ 0.0000280100000000, -0.0000003500000000, 0.0000000500000000 ] - [ 0.0000026000000000, 0.0000003600000000, -0.0000001700000000 ] - [ 0.0000039800000000, 0.0000000000000000, 0.0000000900000000 ] - [ 0.0000753200000000, -0.0000694000000000, 0.0000705900000000 ] - [ -0.0001064000000000, 0.0000834800000000, -0.0000082900000000 ] - [ 0.0000028500000000, -0.0000044000000000, -0.0000006400000000 ] - [ -0.0000032300000000, 0.0000027500000000, 0.0000006600000000 ] - [ 0.0000742800000000, 0.0000428100000000, -0.0000514300000000 ] - [ -0.0000682000000000, 0.0000343900000000, -0.0000337400000000 ] - [ -0.0003758100000000, -0.0004863200000000, -0.0006948300000000 ] - [ -0.0000136700000000, -0.0000306200000000, 0.0000219500000000 ] - [ 0.0004344800000000, 0.0000062900000000, 0.0006680800000000 ] - [ -0.0001403500000000, -0.0000005800000000, 0.0006544700000000 ] - [ 0.0000072500000000, 0.0000003400000000, 0.0006524500000000 ] - [ -0.0000073500000000, 0.0000003100000000, 0.0006524200000000 ] - [ 0.0014733900000000, 0.0008791000000000, 0.0002009900000000 ] - [ 0.0015469800000000, -0.0009283300000000, -0.0015312400000000 ] - [ 0.0000001600000000, 0.0000354600000000, -0.0006588300000000 ] - [ -0.0000000100000000, -0.0000337800000000, -0.0006468500000000 ] - [ 0.0003380700000000, 0.0000014900000000, 0.0006553100000000 ] - [ -0.0008110500000000, -0.0000005100000000, 0.0006539400000000 ] - [ 0.0000086700000000, 0.0000007800000000, 0.0006526900000000 ] - [ -0.0000112700000000, 0.0000004500000000, 0.0006525600000000 ] - [ 0.0000574100000000, 0.0001673200000000, -0.0003976500000000 ] - [ 0.0000582200000000, -0.0001681200000000, -0.0009066000000000 ] - [ 0.0000022000000000, -0.0000015100000000, -0.0006535900000000 ] - [ 0.0000021600000000, 0.0000019700000000, -0.0006521200000000 ] - [ 0.0001160400000000, -0.0001284800000000, 0.0006179600000000 ] - [ 0.0001147700000000, 0.0001263200000000, 0.0006863100000000 ] - [ -0.0000011900000000, 0.0000166800000000, 0.0006583900000000 ] - [ -0.0000013700000000, -0.0000147100000000, 0.0006473100000000 ] - [ 0.0000034800000000, -0.0000002800000000, -0.0006533400000000 ] - [ -0.0000245000000000, -0.0000004100000000, -0.0006522400000000 ] - [ 0.0000074000000000, 0.0000003100000000, -0.0006524200000000 ] - [ -0.0000068400000000, 0.0000002500000000, -0.0006523700000000 ] - [ -0.0000290200000000, 0.0000146600000000, 0.0006576000000000 ] - [ -0.0000295800000000, -0.0000147300000000, 0.0006453100000000 ] - [ 0.0000000300000000, -0.0000139400000000, 0.0006437700000000 ] - [ 0.0000002000000000, 0.0000145200000000, 0.0006619600000000 ] - [ -0.0001609700000000, -0.0000031900000000, -0.0006561700000000 ] - [ 0.0000421400000000, 0.0000009200000000, -0.0006534900000000 ] - [ 0.0000162200000000, 0.0000004300000000, -0.0006524800000000 ] - [ -0.0000318600000000, 0.0000005300000000, -0.0006525500000000 ] - [ -0.0750374100000000, -0.0014979200000000, -0.0011903200000000 ] - [ 0.0010285300000000, -0.0007779500000000, -0.0002317900000000 ] - [ -0.0000054000000000, -0.0007786100000000, -0.0002314100000000 ] - [ 0.0000096000000000, -0.0007786900000000, -0.0002314100000000 ] - [ -0.0000742000000000, 0.0007778700000000, -0.0002307100000000 ] - [ 0.0000533800000000, 0.0007774900000000, -0.0002306900000000 ] - [ -0.0004425000000000, 0.0007919200000000, -0.0002238300000000 ] - [ 0.0001177900000000, 0.0007777200000000, -0.0002277600000000 ] - [ 0.0000000700000000, 0.0007834400000000, 0.0002542200000000 ] - [ -0.0000001000000000, 0.0007721900000000, 0.0002085500000000 ] - [ 0.0000106100000000, 0.0008356400000000, 0.0002772400000000 ] - [ 0.0000109800000000, 0.0007203900000000, 0.0001840500000000 ] - [ 0.0000724800000000, -0.0008075700000000, 0.0004241800000000 ] - [ 0.0000733000000000, -0.0007469300000000, 0.0000349400000000 ] - [ 0.0000006900000000, -0.0007853700000000, 0.0002299700000000 ] - [ 0.0000002200000000, -0.0007713400000000, 0.0002326400000000 ] - [ -0.0000299700000000, -0.0007784200000000, -0.0002309900000000 ] - [ 0.0000383600000000, -0.0007782800000000, -0.0002310300000000 ] - [ -0.0000299700000000, -0.0007786700000000, -0.0002318200000000 ] - [ 0.0000384400000000, -0.0007781000000000, -0.0002315100000000 ] - [ -0.0001160000000000, 0.0007787400000000, -0.0002310800000000 ] - [ 0.0001897900000000, 0.0007787600000000, -0.0002310700000000 ] - [ -0.0000043800000000, 0.0007779800000000, -0.0002306000000000 ] - [ 0.0000023700000000, 0.0007779500000000, -0.0002315200000000 ] - [ 0.0052464700000000, -0.0034033600000000, -0.0079121100000000 ] - [ 0.0052966600000000, 0.0050250700000000, 0.0084667600000000 ] - [ 0.0000008300000000, 0.0007992100000000, 0.0002212700000000 ] - [ 0.0000009100000000, 0.0007558800000000, 0.0002418200000000 ] - [ 0.0000731200000000, -0.0005722300000000, 0.0004485400000000 ] - [ 0.0000736900000000, -0.0009879300000000, 0.0000095700000000 ] - [ 0.0000730900000000, -0.0007745100000000, 0.0002156400000000 ] - [ 0.0000736900000000, -0.0007815200000000, 0.0002476700000000 ] - [ -0.0000108900000000, -0.0007233400000000, -0.0003293300000000 ] - [ -0.0000105300000000, -0.0008319600000000, -0.0001323300000000 ] - [ 0.0000010700000000, -0.0007810100000000, -0.0002334500000000 ] - [ 0.0000005100000000, -0.0007756900000000, -0.0002293400000000 ] - [ -0.0000010000000000, 0.0007580600000000, -0.0002606300000000 ] - [ -0.0000009900000000, 0.0007977700000000, -0.0002016100000000 ] - [ -0.0000019500000000, 0.0008103500000000, -0.0002048200000000 ] - [ -0.0000014600000000, 0.0007461200000000, -0.0002577400000000 ] - [ -0.0000300500000000, 0.0007777000000000, 0.0002308000000000 ] - [ 0.0000738800000000, 0.0007777700000000, 0.0002305300000000 ] - [ -0.0020757700000000, 0.0007692200000000, 0.0002345700000000 ] - [ 0.0000432700000000, 0.0007785000000000, 0.0002308300000000 ] - [ -0.0065939200000000, -0.0007925100000000, 0.0002044300000000 ] - [ -0.0002189300000000, -0.0007765800000000, 0.0002290500000000 ] - [ -0.0000107000000000, -0.0007786200000000, 0.0002312400000000 ] - [ 0.0000085800000000, -0.0007787600000000, 0.0002312200000000 ] - [ 0.0001121600000000, -0.0010378100000000, -0.0002004000000000 ] - [ 0.0001119100000000, -0.0005184000000000, -0.0002617700000000 ] - [ 0.0001104600000000, -0.0005695900000000, -0.0001371800000000 ] - [ 0.0001135700000000, -0.0009900400000000, -0.0003256100000000 ] - [ 0.0023176800000000, -0.0006391300000000, -0.0001031600000000 ] - [ 0.0023594700000000, 0.0022219300000000, -0.0003717300000000 ] - [ 0.0000069500000000, 0.0007663000000000, -0.0002490400000000 ] - [ 0.0000068600000000, 0.0007895200000000, -0.0002133900000000 ] - [ -0.0000804000000000, 0.0007776800000000, 0.0002311600000000 ] - [ 0.0000229600000000, 0.0007784500000000, 0.0002310300000000 ] - [ -0.0000050500000000, 0.0007778300000000, 0.0002310000000000 ] - [ 0.0000049100000000, 0.0007779700000000, 0.0002316300000000 ] - [ -0.0000015400000000, -0.0007782400000000, 0.0002308700000000 ] - [ 0.0000045600000000, -0.0007784000000000, 0.0002312500000000 ] - [ -0.0000015400000000, -0.0007780700000000, 0.0002316300000000 ] - [ 0.0000046900000000, -0.0007781800000000, 0.0002310500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000583600000000, 0.0001119000000000, 0.0000070000000000 ] - [ -0.0000583600000000, 0.0001119000000000, 0.0000070000000000 ] - [ -0.0000002700000000, -0.0000573000000000, -0.0000028800000000 ] - [ 0.0000002700000000, -0.0000573000000000, -0.0000028800000000 ] - [ 0.0000518000000000, 0.0000015200000000, 0.0000096800000000 ] - [ 0.0000237100000000, 0.0000125900000000, -0.0000010900000000 ] - [ -0.0000151800000000, 0.0000834100000000, 0.0000161400000000 ] - [ 0.0000140000000000, -0.0000251200000000, -0.0000216600000000 ] - [ 0.0134222200000000, 0.0133884800000000, 0.0119652300000000 ] - [ -0.0003959900000000, -0.0002617800000000, -0.0007135400000000 ] - [ -0.0000644200000000, 0.0000157800000000, 0.0000039600000000 ] - [ -0.0000598500000000, -0.0000057700000000, -0.0000037000000000 ] - [ 0.0004678200000000, -0.0004955800000000, 0.0002817600000000 ] - [ -0.0004678200000000, -0.0004955800000000, 0.0002817600000000 ] - [ 0.0000807500000000, -0.0000450300000000, 0.0000542200000000 ] - [ -0.0000807500000000, -0.0000450300000000, 0.0000542200000000 ] - [ -0.0134222200000000, 0.0133884800000000, 0.0119652300000000 ] - [ 0.0003959900000000, -0.0002617800000000, -0.0007135400000000 ] - [ 0.0000644200000000, 0.0000157800000000, 0.0000039600000000 ] - [ 0.0000598500000000, -0.0000057700000000, -0.0000037000000000 ] - [ -0.0000518000000000, 0.0000015200000000, 0.0000096800000000 ] - [ -0.0000237100000000, 0.0000125900000000, -0.0000010900000000 ] - [ 0.0000151800000000, 0.0000834100000000, 0.0000161400000000 ] - [ -0.0000140000000000, -0.0000251200000000, -0.0000216600000000 ] - [ 0.0000000000000000, 0.0380080400000000, -0.0237298700000000 ] - [ 0.0000000000000000, 0.0001525300000000, 0.0000899500000000 ] - [ 0.0000000000000000, -0.0000825700000000, -0.0000625600000000 ] - [ 0.0000000000000000, -0.0000792800000000, -0.0000011200000000 ] - [ 0.0000662100000000, -0.0000077600000000, 0.0000197300000000 ] - [ 0.0000462300000000, 0.0000241000000000, -0.0000563300000000 ] - [ -0.0001349700000000, -0.0004447300000000, 0.0005084200000000 ] - [ -0.0000726000000000, 0.0000477600000000, -0.0000486700000000 ] - [ 0.0001503500000000, -0.0000090100000000, -0.0000226100000000 ] - [ 0.0000591700000000, 0.0000038900000000, -0.0000539000000000 ] - [ -0.0000502600000000, -0.0000043700000000, 0.0000053100000000 ] - [ -0.0000319300000000, 0.0000086300000000, 0.0000016400000000 ] - [ 0.0000000000000000, -0.0001503400000000, -0.0000361800000000 ] - [ 0.0000000000000000, -0.0000006100000000, -0.0000148700000000 ] - [ 0.0000000000000000, -0.0001332300000000, -0.0000468700000000 ] - [ 0.0000000000000000, -0.0000291300000000, -0.0000042000000000 ] - [ -0.0001503500000000, -0.0000090100000000, -0.0000226100000000 ] - [ -0.0000591700000000, 0.0000038900000000, -0.0000539000000000 ] - [ 0.0000502600000000, -0.0000043700000000, 0.0000053100000000 ] - [ 0.0000319300000000, 0.0000086300000000, 0.0000016400000000 ] - [ -0.0000662100000000, -0.0000077600000000, 0.0000197300000000 ] - [ -0.0000462300000000, 0.0000241000000000, -0.0000563300000000 ] - [ 0.0001349700000000, -0.0004447300000000, 0.0005084200000000 ] - [ 0.0000726000000000, 0.0000477600000000, -0.0000486700000000 ] - [ 0.0000000000000000, 0.0007243900000000, 0.0023882600000000 ] - [ 0.0000000000000000, 0.0000910000000000, 0.0005901500000000 ] - [ 0.0000000000000000, -0.0000950800000000, 0.0006738000000000 ] - [ 0.0000000000000000, -0.0000708700000000, 0.0006677500000000 ] - [ 0.0009012000000000, 0.0005636300000000, -0.0001303100000000 ] - [ -0.0009012000000000, 0.0005636300000000, -0.0001303100000000 ] - [ 0.0000066100000000, -0.0001469900000000, -0.0006355200000000 ] - [ -0.0000066100000000, -0.0001469900000000, -0.0006355200000000 ] - [ 0.0000000000000000, 0.0001050900000000, 0.0006581400000000 ] - [ 0.0000000000000000, -0.0002543800000000, 0.0006197200000000 ] - [ 0.0000000000000000, -0.0006458500000000, 0.0006768600000000 ] - [ 0.0000000000000000, -0.0000646300000000, 0.0006768900000000 ] - [ -0.0000469400000000, -0.0000656500000000, -0.0008524600000000 ] - [ 0.0000469400000000, -0.0000656500000000, -0.0008524600000000 ] - [ -0.0000473200000000, -0.0000703700000000, -0.0006047800000000 ] - [ 0.0000473200000000, -0.0000703700000000, -0.0006047800000000 ] - [ -0.0001274000000000, 0.0004151600000000, 0.0006290200000000 ] - [ 0.0001274000000000, 0.0004151600000000, 0.0006290200000000 ] - [ 0.0000024900000000, -0.0001284700000000, 0.0006378400000000 ] - [ -0.0000024900000000, -0.0001284700000000, 0.0006378400000000 ] - [ 0.0000000000000000, 0.0003181100000000, -0.0005475800000000 ] - [ 0.0000000000000000, 0.0001128500000000, -0.0006849100000000 ] - [ 0.0000000000000000, -0.0000889100000000, -0.0006673000000000 ] - [ 0.0000000000000000, -0.0000732900000000, -0.0006687600000000 ] - [ 0.0001213200000000, 0.0000087000000000, 0.0007510900000000 ] - [ -0.0001213200000000, 0.0000087000000000, 0.0007510900000000 ] - [ -0.0000036500000000, -0.0000545400000000, 0.0006211400000000 ] - [ 0.0000036500000000, -0.0000545400000000, 0.0006211400000000 ] - [ 0.0000000000000000, 0.0033891600000000, -0.0018485700000000 ] - [ 0.0000000000000000, 0.0000579800000000, -0.0005767300000000 ] - [ 0.0000000000000000, -0.0000026000000000, -0.0007136600000000 ] - [ 0.0000000000000000, -0.0000918300000000, -0.0006791600000000 ] - [ 0.0000000000000000, -0.0760201200000000, -0.0007689600000000 ] - [ 0.0000000000000000, -0.0009512700000000, -0.0002693200000000 ] - [ 0.0000000000000000, -0.0007106100000000, -0.0002130800000000 ] - [ 0.0000000000000000, -0.0006868400000000, -0.0002101900000000 ] - [ 0.0000000000000000, 0.0009426000000000, -0.0001573800000000 ] - [ 0.0000000000000000, 0.0008247300000000, -0.0002326100000000 ] - [ 0.0000000000000000, 0.0042125200000000, -0.0001847600000000 ] - [ 0.0000000000000000, 0.0006647700000000, -0.0003040600000000 ] - [ 0.0000057500000000, 0.0008204400000000, 0.0002132100000000 ] - [ -0.0000057500000000, 0.0008204400000000, 0.0002132100000000 ] - [ 0.0000571800000000, 0.0007454000000000, 0.0003328200000000 ] - [ -0.0000571800000000, 0.0007454000000000, 0.0003328200000000 ] - [ 0.0000302900000000, -0.0009183100000000, 0.0003447800000000 ] - [ -0.0000302900000000, -0.0009183100000000, 0.0003447800000000 ] - [ 0.0000072200000000, -0.0007211900000000, 0.0002205700000000 ] - [ -0.0000072200000000, -0.0007211900000000, 0.0002205700000000 ] - [ 0.0000000000000000, -0.0006572300000000, -0.0002720900000000 ] - [ 0.0000000000000000, -0.0007644000000000, -0.0001640900000000 ] - [ 0.0000000000000000, -0.0006572000000000, -0.0004279300000000 ] - [ 0.0000000000000000, -0.0007639700000000, -0.0002146800000000 ] - [ 0.0000000000000000, 0.0007070800000000, -0.0001443500000000 ] - [ 0.0000000000000000, 0.0007069300000000, -0.0000711800000000 ] - [ 0.0000000000000000, 0.0008340700000000, -0.0002587200000000 ] - [ 0.0000000000000000, 0.0008165800000000, -0.0002540800000000 ] - [ -0.0042375300000000, 0.0010299900000000, 0.0047704600000000 ] - [ 0.0042375300000000, 0.0010299900000000, 0.0047704600000000 ] - [ 0.0000216100000000, 0.0008812900000000, 0.0002185000000000 ] - [ -0.0000216100000000, 0.0008812900000000, 0.0002185000000000 ] - [ -0.0000031300000000, -0.0008169400000000, 0.0001468100000000 ] - [ 0.0000031300000000, -0.0008169400000000, 0.0001468100000000 ] - [ -0.0002059400000000, -0.0008158700000000, 0.0004176700000000 ] - [ 0.0002059400000000, -0.0008158700000000, 0.0004176700000000 ] - [ -0.0000547400000000, -0.0009010600000000, -0.0002462400000000 ] - [ 0.0000547400000000, -0.0009010600000000, -0.0002462400000000 ] - [ 0.0000029000000000, -0.0007222500000000, -0.0002264400000000 ] - [ -0.0000029000000000, -0.0007222500000000, -0.0002264400000000 ] - [ -0.0000201100000000, 0.0008313200000000, -0.0002221400000000 ] - [ 0.0000201100000000, 0.0008313200000000, -0.0002221400000000 ] - [ 0.0000319000000000, 0.0007405400000000, -0.0002760500000000 ] - [ -0.0000319000000000, 0.0007405400000000, -0.0002760500000000 ] - [ 0.0000000000000000, 0.0008474500000000, 0.0002622700000000 ] - [ 0.0000000000000000, 0.0008951300000000, 0.0003064700000000 ] - [ 0.0000000000000000, 0.0083977500000000, -0.0090637100000000 ] - [ 0.0000000000000000, 0.0007090300000000, 0.0002048800000000 ] - [ 0.0000000000000000, -0.0074849000000000, -0.0001245200000000 ] - [ 0.0000000000000000, -0.0006161000000000, -0.0000409200000000 ] - [ 0.0000000000000000, -0.0006707100000000, 0.0002686800000000 ] - [ 0.0000000000000000, -0.0007068100000000, 0.0002135700000000 ] - [ -0.0002116000000000, -0.0003976900000000, -0.0003395000000000 ] - [ 0.0002116000000000, -0.0003976900000000, -0.0003395000000000 ] - [ 0.0002588200000000, -0.0004004200000000, -0.0001323400000000 ] - [ -0.0002588200000000, -0.0004004200000000, -0.0001323400000000 ] - [ -0.0014307500000000, 0.0012475400000000, -0.0003850000000000 ] - [ 0.0014307500000000, 0.0012475400000000, -0.0003850000000000 ] - [ -0.0000115300000000, 0.0008385100000000, -0.0002408500000000 ] - [ 0.0000115300000000, 0.0008385100000000, -0.0002408500000000 ] - [ 0.0000000000000000, 0.0009686200000000, -0.0000860800000000 ] - [ 0.0000000000000000, 0.0007520200000000, 0.0002154500000000 ] - [ 0.0000000000000000, 0.0008776000000000, 0.0001986200000000 ] - [ 0.0000000000000000, 0.0008135900000000, 0.0002544400000000 ] - [ 0.0000000000000000, -0.0007297500000000, 0.0000968800000000 ] - [ 0.0000000000000000, -0.0007629000000000, 0.0002024400000000 ] - [ 0.0000000000000000, -0.0007304700000000, 0.0003169200000000 ] - [ 0.0000000000000000, -0.0007624900000000, 0.0002409800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000585100000000, -0.0001108500000000, -0.0000066500000000 ] - [ 0.0000585100000000, -0.0001108500000000, -0.0000066500000000 ] - [ -0.0000006500000000, 0.0000568200000000, 0.0000030100000000 ] - [ 0.0000006500000000, 0.0000568200000000, 0.0000030100000000 ] - [ -0.0000508000000000, -0.0000021400000000, -0.0000094400000000 ] - [ -0.0000231300000000, -0.0000119600000000, 0.0000012700000000 ] - [ 0.0000146400000000, -0.0000831400000000, -0.0000160700000000 ] - [ -0.0000145100000000, 0.0000254700000000, 0.0000221300000000 ] - [ -0.0132527100000000, -0.0133876400000000, -0.0117796500000000 ] - [ 0.0003961700000000, 0.0002615000000000, 0.0007132400000000 ] - [ 0.0000637800000000, -0.0000156000000000, -0.0000039600000000 ] - [ 0.0000590000000000, 0.0000056800000000, 0.0000039200000000 ] - [ -0.0004658000000000, 0.0004870300000000, -0.0002711700000000 ] - [ 0.0004658000000000, 0.0004870300000000, -0.0002711700000000 ] - [ -0.0000804800000000, 0.0000445400000000, -0.0000540400000000 ] - [ 0.0000804800000000, 0.0000445400000000, -0.0000540400000000 ] - [ 0.0132527100000000, -0.0133876400000000, -0.0117796500000000 ] - [ -0.0003961700000000, 0.0002615000000000, 0.0007132400000000 ] - [ -0.0000637800000000, -0.0000156000000000, -0.0000039600000000 ] - [ -0.0000590000000000, 0.0000056800000000, 0.0000039200000000 ] - [ 0.0000508000000000, -0.0000021400000000, -0.0000094400000000 ] - [ 0.0000231300000000, -0.0000119600000000, 0.0000012700000000 ] - [ -0.0000146400000000, -0.0000831400000000, -0.0000160700000000 ] - [ 0.0000145100000000, 0.0000254700000000, 0.0000221300000000 ] - [ 0.0000000000000000, -0.0394144500000000, 0.0251293000000000 ] - [ 0.0000000000000000, -0.0001512000000000, -0.0000888400000000 ] - [ 0.0000000000000000, 0.0000810100000000, 0.0000608600000000 ] - [ 0.0000000000000000, 0.0000782300000000, 0.0000012500000000 ] - [ -0.0000655200000000, 0.0000081000000000, -0.0000202200000000 ] - [ -0.0000459000000000, -0.0000245300000000, 0.0000554600000000 ] - [ 0.0001391800000000, 0.0004444100000000, -0.0004982900000000 ] - [ 0.0000721200000000, -0.0000478400000000, 0.0000487500000000 ] - [ -0.0001496600000000, 0.0000095000000000, 0.0000218800000000 ] - [ -0.0000584800000000, -0.0000038900000000, 0.0000542800000000 ] - [ 0.0000497700000000, 0.0000044400000000, -0.0000052700000000 ] - [ 0.0000318800000000, -0.0000095200000000, -0.0000015400000000 ] - [ 0.0000000000000000, 0.0001508100000000, 0.0000364000000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0000148700000000 ] - [ 0.0000000000000000, 0.0001330800000000, 0.0000474100000000 ] - [ 0.0000000000000000, 0.0000285600000000, 0.0000043900000000 ] - [ 0.0001496600000000, 0.0000095000000000, 0.0000218800000000 ] - [ 0.0000584800000000, -0.0000038900000000, 0.0000542800000000 ] - [ -0.0000497700000000, 0.0000044400000000, -0.0000052700000000 ] - [ -0.0000318800000000, -0.0000095200000000, -0.0000015400000000 ] - [ 0.0000655200000000, 0.0000081000000000, -0.0000202200000000 ] - [ 0.0000459000000000, -0.0000245300000000, 0.0000554600000000 ] - [ -0.0001391800000000, 0.0004444100000000, -0.0004982900000000 ] - [ -0.0000721200000000, -0.0000478400000000, 0.0000487500000000 ] - [ 0.0000000000000000, -0.0007308100000000, -0.0011208500000000 ] - [ 0.0000000000000000, -0.0000910400000000, 0.0007159700000000 ] - [ 0.0000000000000000, 0.0000942600000000, 0.0006319000000000 ] - [ 0.0000000000000000, 0.0000703800000000, 0.0006376200000000 ] - [ -0.0009290600000000, -0.0005685600000000, -0.0011886000000000 ] - [ 0.0009290600000000, -0.0005685600000000, -0.0011886000000000 ] - [ -0.0000062000000000, 0.0001456100000000, -0.0006698800000000 ] - [ 0.0000062000000000, 0.0001456100000000, -0.0006698800000000 ] - [ 0.0000000000000000, -0.0001066700000000, 0.0006441200000000 ] - [ 0.0000000000000000, 0.0002539000000000, 0.0006863900000000 ] - [ 0.0000000000000000, 0.0006450000000000, 0.0006306400000000 ] - [ 0.0000000000000000, 0.0000633500000000, 0.0006295600000000 ] - [ 0.0000467000000000, 0.0000653800000000, -0.0004536400000000 ] - [ -0.0000467000000000, 0.0000653800000000, -0.0004536400000000 ] - [ 0.0000474200000000, 0.0000697300000000, -0.0006994000000000 ] - [ -0.0000474200000000, 0.0000697300000000, -0.0006994000000000 ] - [ 0.0001250200000000, -0.0004135600000000, 0.0006792600000000 ] - [ -0.0001250200000000, -0.0004135600000000, 0.0006792600000000 ] - [ -0.0000021900000000, 0.0001275000000000, 0.0006677600000000 ] - [ 0.0000021900000000, 0.0001275000000000, 0.0006677600000000 ] - [ 0.0000000000000000, -0.0003180400000000, -0.0007553700000000 ] - [ 0.0000000000000000, -0.0001124100000000, -0.0006194200000000 ] - [ 0.0000000000000000, 0.0000882800000000, -0.0006381000000000 ] - [ 0.0000000000000000, 0.0000726200000000, -0.0006364700000000 ] - [ -0.0001193000000000, -0.0000078900000000, 0.0005554200000000 ] - [ 0.0001193000000000, -0.0000078900000000, 0.0005554200000000 ] - [ 0.0000034300000000, 0.0000542900000000, 0.0006833400000000 ] - [ -0.0000034300000000, 0.0000542900000000, 0.0006833400000000 ] - [ 0.0000000000000000, -0.0032368700000000, 0.0005044900000000 ] - [ 0.0000000000000000, -0.0000568100000000, -0.0007285700000000 ] - [ 0.0000000000000000, -0.0000023300000000, -0.0005932500000000 ] - [ 0.0000000000000000, 0.0000908100000000, -0.0006271600000000 ] - [ 0.0000000000000000, 0.0759058800000000, -0.0015181100000000 ] - [ 0.0000000000000000, -0.0006078100000000, -0.0001933000000000 ] - [ 0.0000000000000000, -0.0008447800000000, -0.0002498600000000 ] - [ 0.0000000000000000, -0.0008686400000000, -0.0002526200000000 ] - [ 0.0000000000000000, 0.0006169200000000, -0.0003016100000000 ] - [ 0.0000000000000000, 0.0007317000000000, -0.0002295100000000 ] - [ 0.0000000000000000, -0.0027312900000000, -0.0002975900000000 ] - [ 0.0000000000000000, 0.0008904700000000, -0.0001547800000000 ] - [ -0.0000056100000000, 0.0007355100000000, 0.0002498000000000 ] - [ 0.0000056100000000, 0.0007355100000000, 0.0002498000000000 ] - [ -0.0000580100000000, 0.0008100700000000, 0.0001298100000000 ] - [ 0.0000580100000000, 0.0008100700000000, 0.0001298100000000 ] - [ -0.0000302000000000, -0.0006372000000000, 0.0001170000000000 ] - [ 0.0000302000000000, -0.0006372000000000, 0.0001170000000000 ] - [ -0.0000068200000000, -0.0008344300000000, 0.0002428400000000 ] - [ 0.0000068200000000, -0.0008344300000000, 0.0002428400000000 ] - [ 0.0000000000000000, -0.0008998100000000, -0.0001889800000000 ] - [ 0.0000000000000000, -0.0007924300000000, -0.0002976400000000 ] - [ 0.0000000000000000, -0.0008998200000000, -0.0000363700000000 ] - [ 0.0000000000000000, -0.0007921600000000, -0.0002491900000000 ] - [ 0.0000000000000000, 0.0008490900000000, -0.0003170800000000 ] - [ 0.0000000000000000, 0.0008491100000000, -0.0003893200000000 ] - [ 0.0000000000000000, 0.0007229800000000, -0.0002038600000000 ] - [ 0.0000000000000000, 0.0007401200000000, -0.0002098600000000 ] - [ 0.0041910800000000, 0.0005181900000000, -0.0042775600000000 ] - [ -0.0041910800000000, 0.0005181900000000, -0.0042775600000000 ] - [ -0.0000215800000000, 0.0006757300000000, 0.0002447100000000 ] - [ 0.0000215800000000, 0.0006757300000000, 0.0002447100000000 ] - [ 0.0000038000000000, -0.0007399700000000, 0.0003152600000000 ] - [ -0.0000038000000000, -0.0007399700000000, 0.0003152600000000 ] - [ 0.0002099400000000, -0.0007387900000000, 0.0000416900000000 ] - [ -0.0002099400000000, -0.0007387900000000, 0.0000416900000000 ] - [ 0.0000540300000000, -0.0006554400000000, -0.0002161900000000 ] - [ -0.0000540300000000, -0.0006554400000000, -0.0002161900000000 ] - [ -0.0000024200000000, -0.0008333400000000, -0.0002370700000000 ] - [ 0.0000024200000000, -0.0008333400000000, -0.0002370700000000 ] - [ 0.0000195300000000, 0.0007249800000000, -0.0002409400000000 ] - [ -0.0000195300000000, 0.0007249800000000, -0.0002409400000000 ] - [ -0.0000323100000000, 0.0008157900000000, -0.0001871700000000 ] - [ 0.0000323100000000, 0.0008157900000000, -0.0001871700000000 ] - [ 0.0000000000000000, 0.0007090900000000, 0.0002006500000000 ] - [ 0.0000000000000000, 0.0006623200000000, 0.0001573700000000 ] - [ 0.0000000000000000, -0.0069305200000000, 0.0096435500000000 ] - [ 0.0000000000000000, 0.0008471100000000, 0.0002564300000000 ] - [ 0.0000000000000000, 0.0059606800000000, 0.0005326000000000 ] - [ 0.0000000000000000, -0.0009403400000000, 0.0005006600000000 ] - [ 0.0000000000000000, -0.0008842000000000, 0.0001948800000000 ] - [ 0.0000000000000000, -0.0008487800000000, 0.0002489600000000 ] - [ 0.0002088300000000, -0.0011540100000000, -0.0001234200000000 ] - [ -0.0002088300000000, -0.0011540100000000, -0.0001234200000000 ] - [ -0.0002603800000000, -0.0011566400000000, -0.0003303700000000 ] - [ 0.0002603800000000, -0.0011566400000000, -0.0003303700000000 ] - [ 0.0014305300000000, 0.0003040600000000, -0.0000731200000000 ] - [ -0.0014305300000000, 0.0003040600000000, -0.0000731200000000 ] - [ 0.0000118800000000, 0.0007188500000000, -0.0002220700000000 ] - [ -0.0000118800000000, 0.0007188500000000, -0.0002220700000000 ] - [ 0.0000000000000000, 0.0005858700000000, 0.0005460600000000 ] - [ 0.0000000000000000, 0.0008040900000000, 0.0002455200000000 ] - [ 0.0000000000000000, 0.0006788300000000, 0.0002647900000000 ] - [ 0.0000000000000000, 0.0007430700000000, 0.0002098700000000 ] - [ 0.0000000000000000, -0.0008254000000000, 0.0003616200000000 ] - [ 0.0000000000000000, -0.0007938500000000, 0.0002593500000000 ] - [ 0.0000000000000000, -0.0008261000000000, 0.0001478400000000 ] - [ 0.0000000000000000, -0.0007936300000000, 0.0002222000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001038200000000, -0.0000058000000000, -0.0000717200000000 ] - [ -0.0001038200000000, -0.0000058000000000, -0.0000717200000000 ] - [ 0.0000038000000000, -0.0000028900000000, -0.0000110200000000 ] - [ -0.0000038000000000, -0.0000028900000000, -0.0000110200000000 ] - [ -0.0000621500000000, 0.0000473700000000, -0.0000165700000000 ] - [ 0.0000157200000000, -0.0000038700000000, -0.0000130700000000 ] - [ 0.0001560000000000, 0.0000755100000000, -0.0000136600000000 ] - [ 0.0000460300000000, -0.0000066500000000, -0.0000486500000000 ] - [ 0.0194342100000000, 0.0111960100000000, 0.0251444600000000 ] - [ -0.0002501300000000, -0.0005678400000000, -0.0006058400000000 ] - [ 0.0000034500000000, -0.0000054000000000, 0.0000001700000000 ] - [ -0.0000048900000000, 0.0000138200000000, 0.0000074600000000 ] - [ 0.0004061000000000, 0.0004848200000000, -0.0006190500000000 ] - [ -0.0004061000000000, 0.0004848200000000, -0.0006190500000000 ] - [ -0.0000976400000000, -0.0000313600000000, -0.0000098600000000 ] - [ 0.0000976400000000, -0.0000313600000000, -0.0000098600000000 ] - [ -0.0194342100000000, 0.0111960100000000, 0.0251444600000000 ] - [ 0.0002501300000000, -0.0005678400000000, -0.0006058400000000 ] - [ -0.0000034500000000, -0.0000054000000000, 0.0000001700000000 ] - [ 0.0000048900000000, 0.0000138200000000, 0.0000074600000000 ] - [ 0.0000621500000000, 0.0000473700000000, -0.0000165700000000 ] - [ -0.0000157200000000, -0.0000038700000000, -0.0000130700000000 ] - [ -0.0001560000000000, 0.0000755100000000, -0.0000136600000000 ] - [ -0.0000460300000000, -0.0000066500000000, -0.0000486500000000 ] - [ 0.0000000000000000, -0.0233143500000000, 0.0256455300000000 ] - [ 0.0000000000000000, 0.0001547500000000, 0.0001160600000000 ] - [ 0.0000000000000000, 0.0000016300000000, 0.0000605900000000 ] - [ 0.0000000000000000, -0.0000495300000000, 0.0000123800000000 ] - [ 0.0000482100000000, -0.0000867300000000, 0.0000869900000000 ] - [ 0.0000547700000000, 0.0001129100000000, -0.0000112800000000 ] - [ 0.0006258400000000, 0.0000828300000000, -0.0005409500000000 ] - [ 0.0000845900000000, 0.0000195000000000, 0.0001145800000000 ] - [ -0.0000449400000000, -0.0001467500000000, -0.0001338800000000 ] - [ 0.0001664000000000, 0.0000786900000000, -0.0001031700000000 ] - [ -0.0000030500000000, 0.0000054400000000, -0.0000051000000000 ] - [ -0.0000111600000000, 0.0000015500000000, -0.0000008800000000 ] - [ 0.0000000000000000, 0.0002780500000000, -0.0000804600000000 ] - [ 0.0000000000000000, 0.0000049400000000, -0.0000230800000000 ] - [ 0.0000000000000000, 0.0000662300000000, -0.0000663600000000 ] - [ 0.0000000000000000, -0.0000327600000000, -0.0000089200000000 ] - [ 0.0000449400000000, -0.0001467500000000, -0.0001338800000000 ] - [ -0.0001664000000000, 0.0000786900000000, -0.0001031700000000 ] - [ 0.0000030500000000, 0.0000054400000000, -0.0000051000000000 ] - [ 0.0000111600000000, 0.0000015500000000, -0.0000008800000000 ] - [ -0.0000482100000000, -0.0000867300000000, 0.0000869900000000 ] - [ -0.0000547700000000, 0.0001129100000000, -0.0000112800000000 ] - [ -0.0006258400000000, 0.0000828300000000, -0.0005409500000000 ] - [ -0.0000845900000000, 0.0000195000000000, 0.0001145800000000 ] - [ 0.0000000000000000, 0.0006977600000000, 0.0020073400000000 ] - [ 0.0000000000000000, 0.0000154800000000, 0.0006162700000000 ] - [ 0.0000000000000000, 0.0000227600000000, 0.0007014200000000 ] - [ 0.0000000000000000, -0.0000063700000000, 0.0007048800000000 ] - [ -0.0005212500000000, -0.0002664900000000, -0.0003399300000000 ] - [ 0.0005212500000000, -0.0002664900000000, -0.0003399300000000 ] - [ -0.0000120100000000, -0.0000372100000000, -0.0006088800000000 ] - [ 0.0000120100000000, -0.0000372100000000, -0.0006088800000000 ] - [ 0.0000000000000000, 0.0002275400000000, 0.0008292100000000 ] - [ 0.0000000000000000, -0.0004133400000000, 0.0005900400000000 ] - [ 0.0000000000000000, 0.0004018200000000, 0.0006080300000000 ] - [ 0.0000000000000000, -0.0000307800000000, 0.0006073800000000 ] - [ -0.0001245200000000, -0.0000908600000000, -0.0010250900000000 ] - [ 0.0001245200000000, -0.0000908600000000, -0.0010250900000000 ] - [ 0.0000254700000000, -0.0000439500000000, -0.0007300100000000 ] - [ -0.0000254700000000, -0.0000439500000000, -0.0007300100000000 ] - [ -0.0001636200000000, -0.0000046200000000, 0.0008052600000000 ] - [ 0.0001636200000000, -0.0000046200000000, 0.0008052600000000 ] - [ -0.0000161800000000, -0.0000242800000000, 0.0006056600000000 ] - [ 0.0000161800000000, -0.0000242800000000, 0.0006056600000000 ] - [ 0.0000000000000000, -0.0002198900000000, -0.0008405800000000 ] - [ 0.0000000000000000, 0.0000204800000000, -0.0007562400000000 ] - [ 0.0000000000000000, 0.0000204300000000, -0.0006992200000000 ] - [ 0.0000000000000000, -0.0000090600000000, -0.0007061200000000 ] - [ -0.0001487200000000, 0.0001539700000000, 0.0006646000000000 ] - [ 0.0001487200000000, 0.0001539700000000, 0.0006646000000000 ] - [ -0.0000095700000000, -0.0000578000000000, 0.0007131700000000 ] - [ 0.0000095700000000, -0.0000578000000000, 0.0007131700000000 ] - [ 0.0000000000000000, 0.0002496200000000, -0.0004746300000000 ] - [ 0.0000000000000000, -0.0000343000000000, -0.0004929500000000 ] - [ 0.0000000000000000, 0.0000076900000000, -0.0005685500000000 ] - [ 0.0000000000000000, -0.0000182700000000, -0.0006078800000000 ] - [ 0.0000000000000000, -0.0003675800000000, -0.1064537900000000 ] - [ 0.0000000000000000, -0.0008119400000000, -0.0003590100000000 ] - [ 0.0000000000000000, -0.0007590900000000, -0.0002592800000000 ] - [ 0.0000000000000000, -0.0007559500000000, -0.0002769700000000 ] - [ 0.0000000000000000, 0.0007057200000000, -0.0004744600000000 ] - [ 0.0000000000000000, 0.0007785600000000, -0.0002860700000000 ] - [ 0.0000000000000000, 0.0007199700000000, -0.0032608200000000 ] - [ 0.0000000000000000, 0.0008510500000000, -0.0006518000000000 ] - [ 0.0000229000000000, 0.0007586900000000, 0.0002040300000000 ] - [ -0.0000229000000000, 0.0007586900000000, 0.0002040300000000 ] - [ 0.0000456000000000, 0.0008781700000000, 0.0004755100000000 ] - [ -0.0000456000000000, 0.0008781700000000, 0.0004755100000000 ] - [ 0.0001932700000000, -0.0008904100000000, 0.0005373500000000 ] - [ -0.0001932700000000, -0.0008904100000000, 0.0005373500000000 ] - [ -0.0000014200000000, -0.0007660300000000, 0.0002127200000000 ] - [ 0.0000014200000000, -0.0007660300000000, 0.0002127200000000 ] - [ 0.0000000000000000, -0.0009708900000000, -0.0000556600000000 ] - [ 0.0000000000000000, -0.0007598100000000, -0.0001251300000000 ] - [ 0.0000000000000000, -0.0008181500000000, -0.0000537100000000 ] - [ 0.0000000000000000, -0.0007106100000000, -0.0001261100000000 ] - [ 0.0000000000000000, 0.0006897100000000, -0.0002266800000000 ] - [ 0.0000000000000000, 0.0006191800000000, 0.0000886600000000 ] - [ 0.0000000000000000, 0.0008038000000000, -0.0001736700000000 ] - [ 0.0000000000000000, 0.0007992200000000, -0.0002097200000000 ] - [ -0.0082598600000000, 0.0053395600000000, 0.0071825400000000 ] - [ 0.0082598600000000, 0.0053395600000000, 0.0071825400000000 ] - [ -0.0000104700000000, 0.0007637500000000, 0.0002712800000000 ] - [ 0.0000104700000000, 0.0007637500000000, 0.0002712800000000 ] - [ -0.0000149700000000, -0.0009630800000000, -0.0000108100000000 ] - [ 0.0000149700000000, -0.0009630800000000, -0.0000108100000000 ] - [ 0.0002173600000000, -0.0006930100000000, -0.0000105000000000 ] - [ -0.0002173600000000, -0.0006930100000000, -0.0000105000000000 ] - [ 0.0000983400000000, -0.0007931500000000, -0.0001089300000000 ] - [ -0.0000983400000000, -0.0007931500000000, -0.0001089300000000 ] - [ 0.0000020100000000, -0.0007717500000000, -0.0002056200000000 ] - [ -0.0000020100000000, -0.0007717500000000, -0.0002056200000000 ] - [ 0.0000293700000000, 0.0007675500000000, -0.0001637600000000 ] - [ -0.0000293700000000, 0.0007675500000000, -0.0001637600000000 ] - [ -0.0000261200000000, 0.0008217200000000, -0.0002162600000000 ] - [ 0.0000261200000000, 0.0008217200000000, -0.0002162600000000 ] - [ 0.0000000000000000, 0.0008070800000000, 0.0003105900000000 ] - [ 0.0000000000000000, 0.0008519300000000, 0.0002907300000000 ] - [ 0.0000000000000000, -0.0086586600000000, 0.0070254100000000 ] - [ 0.0000000000000000, 0.0007521500000000, 0.0003633000000000 ] - [ 0.0000000000000000, -0.0004426400000000, 0.0195640300000000 ] - [ 0.0000000000000000, -0.0005098000000000, -0.0001590000000000 ] - [ 0.0000000000000000, -0.0008139500000000, 0.0001983900000000 ] - [ 0.0000000000000000, -0.0007594700000000, 0.0002635300000000 ] - [ -0.0000958500000000, -0.0006791000000000, -0.0002791600000000 ] - [ 0.0000958500000000, -0.0006791000000000, -0.0002791600000000 ] - [ -0.0000293200000000, -0.0008858200000000, -0.0002788600000000 ] - [ 0.0000293200000000, -0.0008858200000000, -0.0002788600000000 ] - [ -0.0001339500000000, 0.0009334400000000, -0.0029082600000000 ] - [ 0.0001339500000000, 0.0009334400000000, -0.0029082600000000 ] - [ 0.0000177000000000, 0.0007867000000000, -0.0002619300000000 ] - [ -0.0000177000000000, 0.0007867000000000, -0.0002619300000000 ] - [ 0.0000000000000000, 0.0004639000000000, 0.0008583200000000 ] - [ 0.0000000000000000, 0.0007616200000000, 0.0001893100000000 ] - [ 0.0000000000000000, 0.0007439400000000, 0.0002584600000000 ] - [ 0.0000000000000000, 0.0007993600000000, 0.0002107600000000 ] - [ 0.0000000000000000, -0.0008624000000000, 0.0002966300000000 ] - [ 0.0000000000000000, -0.0007864500000000, 0.0002088200000000 ] - [ 0.0000000000000000, -0.0006461000000000, 0.0002959900000000 ] - [ 0.0000000000000000, -0.0007485200000000, 0.0002087300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001050300000000, 0.0000073100000000, 0.0000728100000000 ] - [ 0.0001050300000000, 0.0000073100000000, 0.0000728100000000 ] - [ -0.0000042500000000, 0.0000028500000000, 0.0000112100000000 ] - [ 0.0000042500000000, 0.0000028500000000, 0.0000112100000000 ] - [ 0.0000621600000000, -0.0000475900000000, 0.0000169300000000 ] - [ -0.0000153100000000, 0.0000041300000000, 0.0000131800000000 ] - [ -0.0001563400000000, -0.0000768900000000, 0.0000137100000000 ] - [ -0.0000465200000000, 0.0000070700000000, 0.0000502100000000 ] - [ -0.0187471400000000, -0.0108095700000000, -0.0243221800000000 ] - [ 0.0002623200000000, 0.0005684200000000, 0.0005917300000000 ] - [ -0.0000034600000000, 0.0000052300000000, -0.0000003000000000 ] - [ 0.0000047900000000, -0.0000138500000000, -0.0000074300000000 ] - [ -0.0003967700000000, -0.0004987300000000, 0.0006044500000000 ] - [ 0.0003967700000000, -0.0004987300000000, 0.0006044500000000 ] - [ 0.0000977200000000, 0.0000308200000000, 0.0000090200000000 ] - [ -0.0000977200000000, 0.0000308200000000, 0.0000090200000000 ] - [ 0.0187471400000000, -0.0108095700000000, -0.0243221800000000 ] - [ -0.0002623200000000, 0.0005684200000000, 0.0005917300000000 ] - [ 0.0000034600000000, 0.0000052300000000, -0.0000003000000000 ] - [ -0.0000047900000000, -0.0000138500000000, -0.0000074300000000 ] - [ -0.0000621600000000, -0.0000475900000000, 0.0000169300000000 ] - [ 0.0000153100000000, 0.0000041300000000, 0.0000131800000000 ] - [ 0.0001563400000000, -0.0000768900000000, 0.0000137100000000 ] - [ 0.0000465200000000, 0.0000070700000000, 0.0000502100000000 ] - [ 0.0000000000000000, 0.0224994000000000, -0.0248463300000000 ] - [ 0.0000000000000000, -0.0001540900000000, -0.0001153100000000 ] - [ 0.0000000000000000, -0.0000016400000000, -0.0000619200000000 ] - [ 0.0000000000000000, 0.0000491500000000, -0.0000123500000000 ] - [ -0.0000480900000000, 0.0000864000000000, -0.0000867400000000 ] - [ -0.0000550200000000, -0.0001120400000000, 0.0000105000000000 ] - [ -0.0006347400000000, -0.0000677100000000, 0.0005261100000000 ] - [ -0.0000843200000000, -0.0000195200000000, -0.0001157700000000 ] - [ 0.0000449800000000, 0.0001479400000000, 0.0001381700000000 ] - [ -0.0001672300000000, -0.0000797600000000, 0.0001051500000000 ] - [ 0.0000032500000000, -0.0000052100000000, 0.0000052300000000 ] - [ 0.0000112300000000, -0.0000020300000000, 0.0000008900000000 ] - [ 0.0000000000000000, -0.0002813300000000, 0.0000815000000000 ] - [ 0.0000000000000000, -0.0000056800000000, 0.0000234000000000 ] - [ 0.0000000000000000, -0.0000651100000000, 0.0000681100000000 ] - [ 0.0000000000000000, 0.0000326300000000, 0.0000091300000000 ] - [ -0.0000449800000000, 0.0001479400000000, 0.0001381700000000 ] - [ 0.0001672300000000, -0.0000797600000000, 0.0001051500000000 ] - [ -0.0000032500000000, -0.0000052100000000, 0.0000052300000000 ] - [ -0.0000112300000000, -0.0000020300000000, 0.0000008900000000 ] - [ 0.0000480900000000, 0.0000864000000000, -0.0000867400000000 ] - [ 0.0000550200000000, -0.0001120400000000, 0.0000105000000000 ] - [ 0.0006347400000000, -0.0000677100000000, 0.0005261100000000 ] - [ 0.0000843200000000, -0.0000195200000000, -0.0001157700000000 ] - [ 0.0000000000000000, -0.0007350700000000, -0.0007555000000000 ] - [ 0.0000000000000000, -0.0000153700000000, 0.0006904400000000 ] - [ 0.0000000000000000, -0.0000228200000000, 0.0006051800000000 ] - [ 0.0000000000000000, 0.0000063600000000, 0.0006017200000000 ] - [ 0.0005371700000000, 0.0002761200000000, -0.0009807600000000 ] - [ -0.0005371700000000, 0.0002761200000000, -0.0009807600000000 ] - [ 0.0000121100000000, 0.0000377000000000, -0.0006992600000000 ] - [ -0.0000121100000000, 0.0000377000000000, -0.0006992600000000 ] - [ 0.0000000000000000, -0.0002082700000000, 0.0004873600000000 ] - [ 0.0000000000000000, 0.0004127100000000, 0.0007207700000000 ] - [ 0.0000000000000000, -0.0004019800000000, 0.0007014900000000 ] - [ 0.0000000000000000, 0.0000303500000000, 0.0007011100000000 ] - [ 0.0001229000000000, 0.0000906800000000, -0.0002811400000000 ] - [ -0.0001229000000000, 0.0000906800000000, -0.0002811400000000 ] - [ -0.0000251800000000, 0.0000443100000000, -0.0005764300000000 ] - [ 0.0000251800000000, 0.0000443100000000, -0.0005764300000000 ] - [ 0.0001483400000000, -0.0000049200000000, 0.0005110700000000 ] - [ -0.0001483400000000, -0.0000049200000000, 0.0005110700000000 ] - [ 0.0000162000000000, 0.0000247100000000, 0.0007024400000000 ] - [ -0.0000162000000000, 0.0000247100000000, 0.0007024400000000 ] - [ 0.0000000000000000, 0.0002123700000000, -0.0004508400000000 ] - [ 0.0000000000000000, -0.0000201100000000, -0.0005477800000000 ] - [ 0.0000000000000000, -0.0000206000000000, -0.0006074100000000 ] - [ 0.0000000000000000, 0.0000088700000000, -0.0006005800000000 ] - [ 0.0001510600000000, -0.0001567200000000, 0.0006425900000000 ] - [ -0.0001510600000000, -0.0001567200000000, 0.0006425900000000 ] - [ 0.0000098800000000, 0.0000583300000000, 0.0005929400000000 ] - [ -0.0000098800000000, 0.0000583300000000, 0.0005929400000000 ] - [ 0.0000000000000000, -0.0002721400000000, -0.0008420900000000 ] - [ 0.0000000000000000, 0.0000342200000000, -0.0008171000000000 ] - [ 0.0000000000000000, -0.0000083700000000, -0.0007406800000000 ] - [ 0.0000000000000000, 0.0000175400000000, -0.0007005400000000 ] - [ 0.0000000000000000, -0.0010944500000000, 0.1033533900000000 ] - [ 0.0000000000000000, -0.0007363000000000, -0.0000967900000000 ] - [ 0.0000000000000000, -0.0007962700000000, -0.0002038700000000 ] - [ 0.0000000000000000, -0.0007994700000000, -0.0001866000000000 ] - [ 0.0000000000000000, 0.0008507300000000, 0.0000125600000000 ] - [ 0.0000000000000000, 0.0007762400000000, -0.0001764700000000 ] - [ 0.0000000000000000, 0.0008342000000000, 0.0027499700000000 ] - [ 0.0000000000000000, 0.0007026300000000, 0.0001925700000000 ] - [ -0.0000226800000000, 0.0007965200000000, 0.0002603500000000 ] - [ 0.0000226800000000, 0.0007965200000000, 0.0002603500000000 ] - [ -0.0000478700000000, 0.0006759500000000, -0.0000137400000000 ] - [ 0.0000478700000000, 0.0006759500000000, -0.0000137400000000 ] - [ -0.0001961600000000, -0.0006633100000000, -0.0000793300000000 ] - [ 0.0001961600000000, -0.0006633100000000, -0.0000793300000000 ] - [ 0.0000015300000000, -0.0007893100000000, 0.0002515600000000 ] - [ -0.0000015300000000, -0.0007893100000000, 0.0002515600000000 ] - [ 0.0000000000000000, -0.0005804300000000, -0.0004133400000000 ] - [ 0.0000000000000000, -0.0007952700000000, -0.0003388000000000 ] - [ 0.0000000000000000, -0.0007365800000000, -0.0004119000000000 ] - [ 0.0000000000000000, -0.0008454500000000, -0.0003401400000000 ] - [ 0.0000000000000000, 0.0008639000000000, -0.0002422700000000 ] - [ 0.0000000000000000, 0.0009383500000000, -0.0005552000000000 ] - [ 0.0000000000000000, 0.0007498600000000, -0.0002908700000000 ] - [ 0.0000000000000000, 0.0007559300000000, -0.0002547700000000 ] - [ 0.0081190300000000, -0.0037077400000000, -0.0066414600000000 ] - [ -0.0081190300000000, -0.0037077400000000, -0.0066414600000000 ] - [ 0.0000104900000000, 0.0007910300000000, 0.0001922700000000 ] - [ -0.0000104900000000, 0.0007910300000000, 0.0001922700000000 ] - [ 0.0000168100000000, -0.0005884200000000, 0.0004763400000000 ] - [ -0.0000168100000000, -0.0005884200000000, 0.0004763400000000 ] - [ -0.0002215600000000, -0.0008625800000000, 0.0004769400000000 ] - [ 0.0002215600000000, -0.0008625800000000, 0.0004769400000000 ] - [ -0.0000988400000000, -0.0007637300000000, -0.0003597600000000 ] - [ 0.0000988400000000, -0.0007637300000000, -0.0003597600000000 ] - [ -0.0000018200000000, -0.0007834700000000, -0.0002589000000000 ] - [ 0.0000018200000000, -0.0007834700000000, -0.0002589000000000 ] - [ -0.0000295400000000, 0.0007876600000000, -0.0003005900000000 ] - [ 0.0000295400000000, 0.0007876600000000, -0.0003005900000000 ] - [ 0.0000264300000000, 0.0007335400000000, -0.0002509700000000 ] - [ -0.0000264300000000, 0.0007335400000000, -0.0002509700000000 ] - [ 0.0000000000000000, 0.0007462400000000, 0.0001528400000000 ] - [ 0.0000000000000000, 0.0007038000000000, 0.0001725100000000 ] - [ 0.0000000000000000, 0.0100493500000000, -0.0064791900000000 ] - [ 0.0000000000000000, 0.0008045100000000, 0.0001004700000000 ] - [ 0.0000000000000000, -0.0011002500000000, -0.0188529000000000 ] - [ 0.0000000000000000, -0.0010516800000000, 0.0006278600000000 ] - [ 0.0000000000000000, -0.0007408600000000, 0.0002647100000000 ] - [ 0.0000000000000000, -0.0007960800000000, 0.0001996000000000 ] - [ 0.0000924200000000, -0.0008784100000000, -0.0001804100000000 ] - [ -0.0000924200000000, -0.0008784100000000, -0.0001804100000000 ] - [ 0.0000321300000000, -0.0006707600000000, -0.0001802700000000 ] - [ -0.0000321300000000, -0.0006707600000000, -0.0001802700000000 ] - [ 0.0001347700000000, 0.0006223700000000, 0.0023888300000000 ] - [ -0.0001347700000000, 0.0006223700000000, 0.0023888300000000 ] - [ -0.0000175100000000, 0.0007688800000000, -0.0002013700000000 ] - [ 0.0000175100000000, 0.0007688800000000, -0.0002013700000000 ] - [ 0.0000000000000000, 0.0010974900000000, -0.0004059000000000 ] - [ 0.0000000000000000, 0.0007927300000000, 0.0002734500000000 ] - [ 0.0000000000000000, 0.0008110600000000, 0.0002058400000000 ] - [ 0.0000000000000000, 0.0007557100000000, 0.0002540200000000 ] - [ 0.0000000000000000, -0.0006943700000000, 0.0001659900000000 ] - [ 0.0000000000000000, -0.0007686300000000, 0.0002548900000000 ] - [ 0.0000000000000000, -0.0009124000000000, 0.0001657900000000 ] - [ 0.0000000000000000, -0.0008066900000000, 0.0002551100000000 ]