# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95aa1376-bd2e-478b-b443-09131ce4121a/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 RbIn5S8 / C2/m (12) / materials id 20938](https://mdr.nims.go.jp/datasets/3d0a749c-9e51-4931-b2da-ee545e5dbce5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.478900510000001, -1.927065290000000, -0.030351935000000 ] # a - [ 9.478900510000001, 1.927065290000000, -0.030351935000000 ] # b - [ -1.988587280000000, 0.000000000000000, 8.996477890000000 ] # c points: - symbol: S # 1 coordinates: [ 0.835256670000000, 0.835256670000000, 0.516976520000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.925931710000000, 0.925931710000000, 0.207354750000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.074068290000000, 0.074068290000000, 0.792645250000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.583104090000000, 0.583104090000000, 0.134082320000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.416895910000000, 0.416895910000000, 0.865917680000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.765874970000000, 0.765874970000000, 0.849853500000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.234125030000000, 0.234125030000000, 0.150146500000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.164743330000000, 0.164743330000000, 0.483023480000000 ] mass: 32.065000 - symbol: Rb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: In # 10 coordinates: [ 0.710521760000000, 0.710521760000000, 0.339694080000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.648899930000000, 0.648899930000000, 0.922882300000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.351100070000000, 0.351100070000000, 0.077117700000000 ] mass: 114.818000 - symbol: In # 13 coordinates: [ 0.289478240000000, 0.289478240000000, 0.660305920000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.052786094967448, -0.259461888808137, 0.011667872504841 ] # a* - [ 0.052786094967448, 0.259461888808137, 0.011667872504841 ] # b* - [ 0.000356174970460, 0.000000000000000, 0.111233340119475 ] # c*unit_cell: lattice: - [ 18.957801020000002, 0.000000000000000, -0.060703870000000 ] # a - [ 0.000000000000000, 3.854130580000000, 0.000000000000000 ] # b - [ -1.988587280000000, 0.000000000000000, 8.996477890000000 ] # c points: - symbol: S # 1 coordinates: [ 0.835256670000000, 0.000000000000000, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.925931710000000, 0.000000000000000, 0.207354750000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.574068290000000, 0.500000000000000, 0.792645250000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.583104090000000, 0.000000000000000, 0.134082320000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.916895910000000, 0.500000000000000, 0.865917680000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.765874970000000, 0.000000000000000, 0.849853500000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.734125030000000, 0.500000000000000, 0.150146500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.664743330000000, 0.500000000000000, 0.483023480000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.335256670000000, 0.500000000000000, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.425931710000000, 0.500000000000000, 0.207354750000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.074068290000000, 0.000000000000000, 0.792645250000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.083104090000000, 0.500000000000000, 0.134082320000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.416895910000000, 0.000000000000000, 0.865917680000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.265874970000000, 0.500000000000000, 0.849853500000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.234125030000000, 0.000000000000000, 0.150146500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.164743330000000, 0.000000000000000, 0.483023480000000 ] mass: 32.065000 reduced_to: 8 - symbol: Rb # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.710521760000000, 0.000000000000000, 0.339694080000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.648899930000000, 0.000000000000000, 0.922882300000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.851100070000000, 0.500000000000000, 0.077117700000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.789478240000000, 0.500000000000000, 0.660305920000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.210521760000000, 0.500000000000000, 0.339694080000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 25 coordinates: [ 0.148899930000000, 0.500000000000000, 0.922882300000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 26 coordinates: [ 0.351100070000000, 0.000000000000000, 0.077117700000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 27 coordinates: [ 0.289478240000000, 0.000000000000000, 0.660305920000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 23supercell: lattice: - [ 18.957801020000002, 0.000000000000000, -0.060703870000000 ] # a - [ 0.000000000000000, 11.562391740000001, 0.000000000000000 ] # b - [ -1.988587280000000, 0.000000000000000, 8.996477890000000 ] # c points: - symbol: S # 1 coordinates: [ 0.835256670000000, 0.000000000000000, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.835256670000000, 0.333333333333333, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.835256670000000, 0.666666666666667, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.925931710000000, 0.000000000000000, 0.207354750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.925931710000000, 0.333333333333333, 0.207354750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 6 coordinates: [ 0.925931710000000, 0.666666666666667, 0.207354750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.574068290000000, 0.166666666666667, 0.792645250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.574068290000000, 0.500000000000000, 0.792645250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.574068290000000, 0.833333333333333, 0.792645250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.583104090000000, 0.000000000000000, 0.134082320000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.583104090000000, 0.333333333333333, 0.134082320000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.583104090000000, 0.666666666666667, 0.134082320000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.916895910000000, 0.166666666666667, 0.865917680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.916895910000000, 0.500000000000000, 0.865917680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.916895910000000, 0.833333333333333, 0.865917680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.765874970000000, 0.000000000000000, 0.849853500000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.765874970000000, 0.333333333333333, 0.849853500000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 18 coordinates: [ 0.765874970000000, 0.666666666666667, 0.849853500000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 19 coordinates: [ 0.734125030000000, 0.166666666666667, 0.150146500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.734125030000000, 0.500000000000000, 0.150146500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.734125030000000, 0.833333333333333, 0.150146500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.664743330000000, 0.166666666666667, 0.483023480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.664743330000000, 0.500000000000000, 0.483023480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 24 coordinates: [ 0.664743330000000, 0.833333333333333, 0.483023480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 25 coordinates: [ 0.335256670000000, 0.166666666666667, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.335256670000000, 0.500000000000000, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.335256670000000, 0.833333333333333, 0.516976520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.425931710000000, 0.166666666666667, 0.207354750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 29 coordinates: [ 0.425931710000000, 0.500000000000000, 0.207354750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 30 coordinates: [ 0.425931710000000, 0.833333333333333, 0.207354750000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 31 coordinates: [ 0.074068290000000, 0.000000000000000, 0.792645250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 32 coordinates: [ 0.074068290000000, 0.333333333333333, 0.792645250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 33 coordinates: [ 0.074068290000000, 0.666666666666667, 0.792645250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 34 coordinates: [ 0.083104090000000, 0.166666666666667, 0.134082320000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 35 coordinates: [ 0.083104090000000, 0.500000000000000, 0.134082320000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 36 coordinates: [ 0.083104090000000, 0.833333333333333, 0.134082320000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 37 coordinates: [ 0.416895910000000, 0.000000000000000, 0.865917680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 38 coordinates: [ 0.416895910000000, 0.333333333333333, 0.865917680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 39 coordinates: [ 0.416895910000000, 0.666666666666667, 0.865917680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 40 coordinates: [ 0.265874970000000, 0.166666666666667, 0.849853500000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 41 coordinates: [ 0.265874970000000, 0.500000000000000, 0.849853500000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 42 coordinates: [ 0.265874970000000, 0.833333333333333, 0.849853500000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 43 coordinates: [ 0.234125030000000, 0.000000000000000, 0.150146500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 44 coordinates: [ 0.234125030000000, 0.333333333333333, 0.150146500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 45 coordinates: [ 0.234125030000000, 0.666666666666667, 0.150146500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 46 coordinates: [ 0.164743330000000, 0.000000000000000, 0.483023480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 47 coordinates: [ 0.164743330000000, 0.333333333333333, 0.483023480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 48 coordinates: [ 0.164743330000000, 0.666666666666667, 0.483023480000000 ] mass: 32.065000 reduced_to: 22 - symbol: Rb # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 54 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: In # 55 coordinates: [ 0.710521760000000, 0.000000000000000, 0.339694080000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 56 coordinates: [ 0.710521760000000, 0.333333333333333, 0.339694080000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 57 coordinates: [ 0.710521760000000, 0.666666666666667, 0.339694080000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 58 coordinates: [ 0.648899930000000, 0.000000000000000, 0.922882300000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 59 coordinates: [ 0.648899930000000, 0.333333333333333, 0.922882300000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 60 coordinates: [ 0.648899930000000, 0.666666666666667, 0.922882300000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 61 coordinates: [ 0.851100070000000, 0.166666666666667, 0.077117700000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 62 coordinates: [ 0.851100070000000, 0.500000000000000, 0.077117700000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 63 coordinates: [ 0.851100070000000, 0.833333333333333, 0.077117700000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 64 coordinates: [ 0.789478240000000, 0.166666666666667, 0.660305920000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 65 coordinates: [ 0.789478240000000, 0.500000000000000, 0.660305920000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 66 coordinates: [ 0.789478240000000, 0.833333333333333, 0.660305920000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 67 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 67 - symbol: In # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 67 - symbol: In # 69 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 67 - symbol: In # 70 coordinates: [ 0.210521760000000, 0.166666666666667, 0.339694080000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 71 coordinates: [ 0.210521760000000, 0.500000000000000, 0.339694080000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 72 coordinates: [ 0.210521760000000, 0.833333333333333, 0.339694080000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 73 coordinates: [ 0.148899930000000, 0.166666666666667, 0.922882300000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 74 coordinates: [ 0.148899930000000, 0.500000000000000, 0.922882300000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 75 coordinates: [ 0.148899930000000, 0.833333333333333, 0.922882300000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 76 coordinates: [ 0.351100070000000, 0.000000000000000, 0.077117700000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 77 coordinates: [ 0.351100070000000, 0.333333333333333, 0.077117700000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 78 coordinates: [ 0.351100070000000, 0.666666666666667, 0.077117700000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 79 coordinates: [ 0.289478240000000, 0.000000000000000, 0.660305920000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 80 coordinates: [ 0.289478240000000, 0.333333333333333, 0.660305920000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 81 coordinates: [ 0.289478240000000, 0.666666666666667, 0.660305920000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 67 - symbol: In # 83 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 67 - symbol: In # 84 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 67born_effective_charge:- # 1 (S) - [ -1.582901140000000, 0.000000000000000, -0.073697400000000 ] - [ -0.000000000000000, -2.479800000000000, 0.000000000000000 ] - [ -0.273521070000000, -0.000000000000000, -2.584826630000000 ]- # 2 (S) - [ -2.232192540000000, 0.000000000000000, -0.054358290000000 ] - [ -0.000000000000000, -2.742078140000000, 0.000000000000000 ] - [ 0.006881370000000, -0.000000000000000, -1.659468280000000 ]- # 3 (S) - [ -2.232192540000000, 0.000000000000000, -0.054358290000000 ] - [ -0.000000000000000, -2.742078140000000, 0.000000000000000 ] - [ 0.006881370000000, -0.000000000000000, -1.659468280000000 ]- # 4 (S) - [ -2.943147210000000, -0.000000000000000, -0.867013490000000 ] - [ 0.000000000000000, -2.311742370000000, 0.000000000000000 ] - [ -0.609372150000000, -0.000000000000000, -1.789513290000000 ]- # 5 (S) - [ -2.943147210000000, -0.000000000000000, -0.867013490000000 ] - [ 0.000000000000000, -2.311742370000000, 0.000000000000000 ] - [ -0.609372150000000, -0.000000000000000, -1.789513290000000 ]- # 6 (S) - [ -2.235929140000000, 0.000000000000000, 0.521430920000000 ] - [ -0.000000000000000, -2.997719100000000, -0.000000000000000 ] - [ 0.482353580000000, 0.000000000000000, -2.480361940000000 ]- # 7 (S) - [ -2.235929140000000, 0.000000000000000, 0.521430920000000 ] - [ -0.000000000000000, -2.997719100000000, -0.000000000000000 ] - [ 0.482353580000000, 0.000000000000000, -2.480361940000000 ]- # 8 (S) - [ -1.582901140000000, 0.000000000000000, -0.073697400000000 ] - [ -0.000000000000000, -2.479800000000000, 0.000000000000000 ] - [ -0.273521070000000, -0.000000000000000, -2.584826630000000 ]- # 9 (Rb) - [ 1.655153890000000, 0.000000000000000, 0.068068540000000 ] - [ -0.000000000000000, 1.224967260000000, -0.000000000000000 ] - [ 0.020500240000000, -0.000000000000000, 1.788853000000000 ]- # 10 (In) - [ 2.549054680000000, -0.000000000000000, 0.291062710000000 ] - [ 0.000000000000000, 4.117428370000000, -0.000000000000000 ] - [ 0.550487490000000, 0.000000000000000, 4.408864680000000 ]- # 11 (In) - [ 3.320716080000000, -0.000000000000000, 0.041754890000000 ] - [ 0.000000000000000, 3.737090400000000, -0.000000000000000 ] - [ -0.204959080000000, 0.000000000000000, 2.173968500000000 ]- # 12 (In) - [ 3.320716080000000, -0.000000000000000, 0.041754890000000 ] - [ 0.000000000000000, 3.737090400000000, -0.000000000000000 ] - [ -0.204959080000000, 0.000000000000000, 2.173968500000000 ]- # 13 (In) - [ 2.549054680000000, -0.000000000000000, 0.291062710000000 ] - [ 0.000000000000000, 4.117428370000000, -0.000000000000000 ] - [ 0.550487490000000, 0.000000000000000, 4.408864680000000 ]- # 14 (In) - [ 4.593644620000000, 0.000000000000000, 0.213572780000000 ] - [ -0.000000000000000, 4.128674430000000, -0.000000000000000 ] - [ 0.075759500000000, 0.000000000000000, 2.073820910000000 ]dielectric_constant: - [ 7.561337720000000, 0.000000000000000, -0.242256600000000 ] - [ 0.000000000000000, 8.031757900000001, 0.000000000000000 ] - [ -0.242238800000000, 0.000000000000000, 7.588115310000000 ]displacements:- atom: 1 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ -0.0726177200000000, 0.0000000000000000, 0.0004987700000000 ] - [ 0.0000121600000000, 0.0007961400000000, 0.0002835900000000 ] - [ 0.0000121600000000, -0.0007961400000000, 0.0002835900000000 ] - [ -0.0023250600000000, 0.0000000000000000, -0.0009639100000000 ] - [ -0.0037600600000000, 0.0005947800000000, 0.0016768900000000 ] - [ -0.0037600600000000, -0.0005947800000000, 0.0016768900000000 ] - [ 0.0033556400000000, -0.0001329700000000, -0.0017046400000000 ] - [ 0.0030802200000000, 0.0000000000000000, -0.0013517500000000 ] - [ 0.0033556400000000, 0.0001329700000000, -0.0017046400000000 ] - [ -0.0018371900000000, 0.0000000000000000, 0.0009801500000000 ] - [ -0.0017250800000000, -0.0002927800000000, 0.0011942700000000 ] - [ -0.0017250800000000, 0.0002927800000000, 0.0011942700000000 ] - [ 0.0015809100000000, 0.0015560500000000, 0.0010356500000000 ] - [ 0.0016274300000000, 0.0000000000000000, -0.0009698500000000 ] - [ 0.0015809100000000, -0.0015560500000000, 0.0010356500000000 ] - [ 0.0023257800000000, 0.0000000000000000, -0.0063961500000000 ] - [ -0.0007078300000000, -0.0002799500000000, -0.0003983600000000 ] - [ -0.0007078300000000, 0.0002799500000000, -0.0003983600000000 ] - [ -0.0008579700000000, -0.0007482000000000, 0.0003248400000000 ] - [ -0.0004080500000000, 0.0000000000000000, 0.0001532000000000 ] - [ -0.0008579700000000, 0.0007482000000000, 0.0003248400000000 ] - [ 0.0044001700000000, -0.0068229100000000, 0.0009762300000000 ] - [ -0.0034224700000000, 0.0000000000000000, -0.0005813000000000 ] - [ 0.0044001700000000, 0.0068229100000000, 0.0009762300000000 ] - [ 0.0026039800000000, 0.0000249900000000, 0.0006975600000000 ] - [ 0.0026211400000000, 0.0000000000000000, 0.0007036900000000 ] - [ 0.0026039800000000, -0.0000249900000000, 0.0006975600000000 ] - [ -0.0027508200000000, -0.0000131400000000, 0.0016694000000000 ] - [ -0.0027996500000000, 0.0000000000000000, 0.0015792100000000 ] - [ -0.0027508200000000, 0.0000131400000000, 0.0016694000000000 ] - [ 0.0037474800000000, 0.0000000000000000, -0.0008353500000000 ] - [ 0.0034812300000000, 0.0002512600000000, -0.0013142500000000 ] - [ 0.0034812300000000, -0.0002512600000000, -0.0013142500000000 ] - [ -0.0013801200000000, 0.0001928300000000, 0.0010698000000000 ] - [ -0.0018944500000000, 0.0000000000000000, 0.0008306000000000 ] - [ -0.0013801200000000, -0.0001928300000000, 0.0010698000000000 ] - [ 0.0025477500000000, 0.0000000000000000, -0.0004125600000000 ] - [ 0.0025020500000000, -0.0000174200000000, -0.0004681000000000 ] - [ 0.0025020500000000, 0.0000174200000000, -0.0004681000000000 ] - [ 0.0004153500000000, 0.0000668300000000, -0.0002688300000000 ] - [ 0.0003558500000000, 0.0000000000000000, -0.0002779700000000 ] - [ 0.0004153500000000, -0.0000668300000000, -0.0002688300000000 ] - [ 0.0005112600000000, 0.0000000000000000, 0.0003762300000000 ] - [ 0.0003865700000000, 0.0000626300000000, 0.0003144000000000 ] - [ 0.0003865700000000, -0.0000626300000000, 0.0003144000000000 ] - [ -0.0016928500000000, 0.0000000000000000, -0.0004552000000000 ] - [ -0.0017914000000000, 0.0001300700000000, -0.0004782900000000 ] - [ -0.0017914000000000, -0.0001300700000000, -0.0004782900000000 ] - [ -0.0007802600000000, 0.0000000000000000, -0.0000142000000000 ] - [ -0.0006848100000000, 0.0002912800000000, -0.0000281800000000 ] - [ -0.0006848100000000, -0.0002912800000000, -0.0000281800000000 ] - [ -0.0002388100000000, -0.0004305400000000, 0.0000964900000000 ] - [ 0.0000611000000000, 0.0000000000000000, -0.0000274300000000 ] - [ -0.0002388100000000, 0.0004305400000000, 0.0000964900000000 ] - [ 0.0297325500000000, 0.0000000000000000, 0.0167223900000000 ] - [ 0.0018732300000000, 0.0018204700000000, -0.0014628400000000 ] - [ 0.0018732300000000, -0.0018204700000000, -0.0014628400000000 ] - [ -0.0028870600000000, 0.0000000000000000, -0.0008419500000000 ] - [ -0.0014829300000000, 0.0003016600000000, -0.0008792700000000 ] - [ -0.0014829300000000, -0.0003016600000000, -0.0008792700000000 ] - [ 0.0045991700000000, 0.0001131300000000, 0.0019244000000000 ] - [ 0.0032263300000000, 0.0000000000000000, 0.0016198800000000 ] - [ 0.0045991700000000, -0.0001131300000000, 0.0019244000000000 ] - [ 0.0153871500000000, -0.0139874400000000, -0.0078623200000000 ] - [ 0.0020012400000000, 0.0000000000000000, 0.0001014100000000 ] - [ 0.0153871500000000, 0.0139874400000000, -0.0078623200000000 ] - [ -0.0008380900000000, 0.0001088600000000, -0.0000973200000000 ] - [ -0.0007387800000000, 0.0000000000000000, -0.0002176200000000 ] - [ -0.0008380900000000, -0.0001088600000000, -0.0000973200000000 ] - [ -0.0011550800000000, -0.0000363800000000, -0.0006117100000000 ] - [ -0.0009584100000000, 0.0000000000000000, -0.0004462900000000 ] - [ -0.0011550800000000, 0.0000363800000000, -0.0006117100000000 ] - [ -0.0027578400000000, -0.0003882500000000, -0.0012065300000000 ] - [ -0.0025625100000000, 0.0000000000000000, -0.0012333800000000 ] - [ -0.0027578400000000, 0.0003882500000000, -0.0012065300000000 ] - [ 0.0013401600000000, 0.0000000000000000, 0.0008665300000000 ] - [ 0.0014048700000000, 0.0000384100000000, 0.0008445500000000 ] - [ 0.0014048700000000, -0.0000384100000000, 0.0008445500000000 ] - [ -0.0000271400000000, 0.0000000000000000, 0.0001252600000000 ] - [ 0.0000513100000000, -0.0000757600000000, 0.0001870700000000 ] - [ 0.0000513100000000, 0.0000757600000000, 0.0001870700000000 ] - [ -0.0010796100000000, 0.0000000000000000, -0.0001709900000000 ] - [ -0.0004964800000000, -0.0009382700000000, -0.0001951900000000 ] - [ -0.0004964800000000, 0.0009382700000000, -0.0001951900000000 ]- atom: 1 displacement: [ -0.0099999487347002, 0.0000000000000000, 0.0000320203586564 ] forces: - [ 0.0781134700000000, 0.0000000000000000, 0.0012011300000000 ] - [ 0.0043964200000000, -0.0008128200000000, 0.0008505300000000 ] - [ 0.0043964200000000, 0.0008128200000000, 0.0008505300000000 ] - [ -0.0040375200000000, 0.0000000000000000, 0.0038529500000000 ] - [ -0.0026225900000000, -0.0005826100000000, 0.0012496200000000 ] - [ -0.0026225900000000, 0.0005826100000000, 0.0012496200000000 ] - [ 0.0030254900000000, 0.0001222700000000, -0.0012220000000000 ] - [ 0.0032993100000000, 0.0000000000000000, -0.0015665100000000 ] - [ 0.0030254900000000, -0.0001222700000000, -0.0012220000000000 ] - [ -0.0020897700000000, 0.0000000000000000, 0.0004682000000000 ] - [ -0.0022151100000000, 0.0002896900000000, 0.0002509900000000 ] - [ -0.0022151100000000, -0.0002896900000000, 0.0002509900000000 ] - [ 0.0023355100000000, -0.0015530800000000, -0.0025001200000000 ] - [ 0.0023088900000000, 0.0000000000000000, -0.0004682600000000 ] - [ 0.0023355100000000, 0.0015530800000000, -0.0025001200000000 ] - [ -0.0023760500000000, 0.0000000000000000, 0.0058156700000000 ] - [ 0.0006498500000000, 0.0002855300000000, -0.0001966500000000 ] - [ 0.0006498500000000, -0.0002855300000000, -0.0001966500000000 ] - [ 0.0009117900000000, 0.0007260900000000, 0.0002782800000000 ] - [ 0.0004810000000000, 0.0000000000000000, 0.0004545900000000 ] - [ 0.0009117900000000, -0.0007260900000000, 0.0002782800000000 ] - [ -0.0088970300000000, 0.0069110600000000, -0.0021196800000000 ] - [ -0.0009790100000000, 0.0000000000000000, -0.0005700300000000 ] - [ -0.0088970300000000, -0.0069110600000000, -0.0021196800000000 ] - [ 0.0018120700000000, -0.0000265700000000, 0.0004326900000000 ] - [ 0.0017819900000000, 0.0000000000000000, 0.0004477400000000 ] - [ 0.0018120700000000, 0.0000265700000000, 0.0004326900000000 ] - [ -0.0036251700000000, 0.0000044900000000, 0.0012580100000000 ] - [ -0.0035768000000000, 0.0000000000000000, 0.0013391300000000 ] - [ -0.0036251700000000, -0.0000044900000000, 0.0012580100000000 ] - [ 0.0026312600000000, 0.0000000000000000, -0.0020740600000000 ] - [ 0.0028963100000000, -0.0002410500000000, -0.0016106800000000 ] - [ 0.0028963100000000, 0.0002410500000000, -0.0016106800000000 ] - [ -0.0025639700000000, -0.0001870300000000, 0.0003747400000000 ] - [ -0.0020486300000000, 0.0000000000000000, 0.0006029800000000 ] - [ -0.0025639700000000, 0.0001870300000000, 0.0003747400000000 ] - [ 0.0013974700000000, 0.0000000000000000, -0.0010186400000000 ] - [ 0.0014428500000000, 0.0000144500000000, -0.0009771800000000 ] - [ 0.0014428500000000, -0.0000144500000000, -0.0009771800000000 ] - [ -0.0004689300000000, -0.0000776100000000, -0.0003276200000000 ] - [ -0.0004280700000000, 0.0000000000000000, -0.0003283600000000 ] - [ -0.0004689300000000, 0.0000776100000000, -0.0003276200000000 ] - [ -0.0004367100000000, 0.0000000000000000, 0.0002319100000000 ] - [ -0.0003299800000000, -0.0000506300000000, 0.0002827700000000 ] - [ -0.0003299800000000, 0.0000506300000000, 0.0002827700000000 ] - [ -0.0027056100000000, 0.0000000000000000, -0.0006959500000000 ] - [ -0.0026202300000000, -0.0001265600000000, -0.0006515400000000 ] - [ -0.0026202300000000, 0.0001265600000000, -0.0006515400000000 ] - [ 0.0007791200000000, 0.0000000000000000, 0.0000133500000000 ] - [ 0.0006848100000000, -0.0002903700000000, 0.0000276200000000 ] - [ 0.0006848100000000, 0.0002903700000000, 0.0000276200000000 ] - [ 0.0002694300000000, 0.0004500600000000, -0.0000974200000000 ] - [ -0.0000578600000000, 0.0000000000000000, 0.0000277500000000 ] - [ 0.0002694300000000, -0.0004500600000000, -0.0000974200000000 ] - [ -0.0318397600000000, 0.0000000000000000, -0.0185298500000000 ] - [ -0.0030133400000000, -0.0019360400000000, 0.0006232100000000 ] - [ -0.0030133400000000, 0.0019360400000000, 0.0006232100000000 ] - [ -0.0012096400000000, 0.0000000000000000, -0.0011557300000000 ] - [ -0.0025542000000000, -0.0002915400000000, -0.0011271600000000 ] - [ -0.0025542000000000, 0.0002915400000000, -0.0011271600000000 ] - [ -0.0005511100000000, -0.0001219700000000, 0.0000911000000000 ] - [ 0.0008613700000000, 0.0000000000000000, 0.0003795700000000 ] - [ -0.0005511100000000, 0.0001219700000000, 0.0000911000000000 ] - [ -0.0142642600000000, 0.0144151600000000, 0.0089007700000000 ] - [ -0.0008312900000000, 0.0000000000000000, 0.0007581600000000 ] - [ -0.0142642600000000, -0.0144151600000000, 0.0089007700000000 ] - [ 0.0008314700000000, 0.0000150800000000, 0.0000966000000000 ] - [ 0.0007351600000000, 0.0000000000000000, 0.0002166400000000 ] - [ 0.0008314700000000, -0.0000150800000000, 0.0000966000000000 ] - [ 0.0000279100000000, 0.0001565400000000, -0.0002306000000000 ] - [ -0.0002172300000000, 0.0000000000000000, -0.0004097100000000 ] - [ 0.0000279100000000, -0.0001565400000000, -0.0002306000000000 ] - [ -0.0012789100000000, 0.0003781600000000, -0.0007993700000000 ] - [ -0.0015206100000000, 0.0000000000000000, -0.0007633700000000 ] - [ -0.0012789100000000, -0.0003781600000000, -0.0007993700000000 ] - [ 0.0027362600000000, 0.0000000000000000, 0.0011289300000000 ] - [ 0.0026244700000000, -0.0000331000000000, 0.0011583600000000 ] - [ 0.0026244700000000, 0.0000331000000000, 0.0011583600000000 ] - [ 0.0011977000000000, 0.0000000000000000, 0.0007306700000000 ] - [ 0.0010712500000000, -0.0000453800000000, 0.0006546300000000 ] - [ 0.0010712500000000, 0.0000453800000000, 0.0006546300000000 ] - [ 0.0010789700000000, 0.0000000000000000, 0.0001737200000000 ] - [ 0.0005014900000000, 0.0008209500000000, 0.0001987800000000 ] - [ 0.0005014900000000, -0.0008209500000000, 0.0001987800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027046900000000, -0.0579835000000000, -0.0000381800000000 ] - [ 0.0014130200000000, 0.0086718700000000, 0.0008908000000000 ] - [ 0.0030197400000000, 0.0085710500000000, 0.0002261000000000 ] - [ -0.0031985400000000, -0.0012712400000000, 0.0014782300000000 ] - [ -0.0030174100000000, 0.0006035600000000, 0.0015149500000000 ] - [ -0.0033568000000000, 0.0005972600000000, 0.0014301100000000 ] - [ 0.0028915700000000, -0.0002687000000000, -0.0013715300000000 ] - [ 0.0031862500000000, 0.0005144900000000, -0.0014688100000000 ] - [ 0.0034822800000000, -0.0002593600000000, -0.0015758800000000 ] - [ -0.0019758900000000, -0.0005953500000000, 0.0007220300000000 ] - [ -0.0021844100000000, 0.0004011500000000, 0.0004946700000000 ] - [ -0.0017667600000000, 0.0004060100000000, 0.0009640500000000 ] - [ 0.0035617500000000, 0.0007304900000000, 0.0025563700000000 ] - [ 0.0019760100000000, 0.0007785800000000, -0.0007195900000000 ] - [ 0.0004081400000000, 0.0007332900000000, -0.0039951000000000 ] - [ -0.0000199400000000, -0.0036347700000000, -0.0003182600000000 ] - [ 0.0000847100000000, 0.0003665900000000, -0.0003038100000000 ] - [ -0.0001297300000000, 0.0003729000000000, -0.0003101400000000 ] - [ -0.0001958800000000, 0.0006563100000000, -0.0032227700000000 ] - [ 0.0000338300000000, 0.0008878800000000, 0.0003012900000000 ] - [ 0.0002412100000000, 0.0006881500000000, 0.0038150900000000 ] - [ -0.0091118700000000, 0.0028005800000000, -0.0019363800000000 ] - [ -0.0022175400000000, 0.0014944400000000, -0.0005732300000000 ] - [ 0.0046304100000000, 0.0028119000000000, 0.0008018500000000 ] - [ 0.0021911200000000, -0.0000592400000000, 0.0005479000000000 ] - [ 0.0022111300000000, 0.0001363400000000, 0.0005720900000000 ] - [ 0.0022436300000000, -0.0000559700000000, 0.0005766100000000 ] - [ -0.0032618200000000, -0.0001010400000000, 0.0013583400000000 ] - [ -0.0031853500000000, 0.0001966500000000, 0.0014689800000000 ] - [ -0.0031091500000000, -0.0000926900000000, 0.0015881700000000 ] - [ 0.0031862600000000, -0.0003939700000000, -0.0014673200000000 ] - [ 0.0033634300000000, 0.0002268800000000, -0.0013820500000000 ] - [ 0.0030090800000000, 0.0002186100000000, -0.0015636300000000 ] - [ -0.0013833400000000, -0.0001190800000000, 0.0011674400000000 ] - [ -0.0019750700000000, 0.0002059100000000, 0.0007230900000000 ] - [ -0.0025720700000000, -0.0001186700000000, 0.0002896700000000 ] - [ 0.0019762300000000, -0.0001112900000000, -0.0007221000000000 ] - [ 0.0018306200000000, 0.0000530500000000, -0.0008097300000000 ] - [ 0.0021246300000000, 0.0000559300000000, -0.0006459800000000 ] - [ -0.0000454900000000, -0.0000836800000000, -0.0003055600000000 ] - [ -0.0000331000000000, 0.0001607700000000, -0.0003051800000000 ] - [ -0.0000027000000000, -0.0000712100000000, -0.0002958900000000 ] - [ 0.0000335200000000, -0.0001883000000000, 0.0003055200000000 ] - [ 0.0001080900000000, 0.0000906500000000, 0.0002723400000000 ] - [ -0.0000586800000000, 0.0000785900000000, 0.0003290400000000 ] - [ -0.0022099300000000, -0.0002012500000000, -0.0005715700000000 ] - [ -0.0020883900000000, 0.0001105900000000, -0.0005100000000000 ] - [ -0.0023449600000000, 0.0001077000000000, -0.0006134100000000 ] - [ -0.0000003700000000, 0.0005689200000000, -0.0000003300000000 ] - [ 0.0003859200000000, -0.0003152100000000, -0.0000424600000000 ] - [ -0.0003867800000000, -0.0003165600000000, 0.0000419500000000 ] - [ -0.0000762600000000, 0.0005270300000000, -0.0002061200000000 ] - [ -0.0000020800000000, -0.0005101000000000, 0.0000001600000000 ] - [ 0.0000909500000000, 0.0005192500000000, 0.0002066700000000 ] - [ -0.0005461500000000, 0.0055851700000000, -0.0003891800000000 ] - [ 0.0001009700000000, -0.0021498300000000, 0.0014349700000000 ] - [ -0.0012171100000000, -0.0020372600000000, -0.0022707100000000 ] - [ -0.0020501300000000, 0.0009820700000000, -0.0009978800000000 ] - [ -0.0015302300000000, -0.0009800500000000, -0.0005431100000000 ] - [ -0.0025094500000000, -0.0009874200000000, -0.0014620300000000 ] - [ 0.0018889100000000, 0.0007107100000000, 0.0013656400000000 ] - [ 0.0020449800000000, -0.0012327800000000, 0.0010006100000000 ] - [ 0.0021551500000000, 0.0007081900000000, 0.0006429600000000 ] - [ -0.0102767300000000, 0.0181015800000000, 0.0081634800000000 ] - [ 0.0005997200000000, -0.0039240000000000, 0.0004171400000000 ] - [ 0.0108677500000000, 0.0172939100000000, -0.0067242000000000 ] - [ 0.0002685800000000, 0.0003197300000000, -0.0000536800000000 ] - [ -0.0000011200000000, -0.0005575400000000, -0.0000003700000000 ] - [ -0.0002711200000000, 0.0002001300000000, 0.0000544100000000 ] - [ -0.0008388800000000, 0.0001432900000000, -0.0006215300000000 ] - [ -0.0005890100000000, -0.0001790600000000, -0.0004313100000000 ] - [ -0.0002892000000000, 0.0000225800000000, -0.0002263400000000 ] - [ -0.0021831400000000, 0.0001715700000000, -0.0008951800000000 ] - [ -0.0020430600000000, -0.0003460300000000, -0.0009982100000000 ] - [ -0.0018546300000000, 0.0001782900000000, -0.0011110500000000 ] - [ 0.0020416900000000, 0.0001731200000000, 0.0009981000000000 ] - [ 0.0020308100000000, -0.0000857800000000, 0.0009966000000000 ] - [ 0.0020046200000000, -0.0000908400000000, 0.0010078700000000 ] - [ 0.0005879700000000, 0.0000795400000000, 0.0004315200000000 ] - [ 0.0005596000000000, -0.0001018200000000, 0.0004101800000000 ] - [ 0.0005666300000000, 0.0000193100000000, 0.0004378500000000 ] - [ 0.0000047900000000, 0.0016995200000000, -0.0000053600000000 ] - [ -0.0006887800000000, -0.0012129900000000, -0.0000964900000000 ] - [ 0.0006886600000000, -0.0010954900000000, 0.0000968400000000 ]- atom: 1 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ 0.0184045600000000, 0.0000000000000000, -0.0523769300000000 ] - [ 0.0024126500000000, -0.0005102600000000, 0.0000355900000000 ] - [ 0.0024126500000000, 0.0005102600000000, 0.0000355900000000 ] - [ -0.0055101500000000, 0.0000000000000000, 0.0046307300000000 ] - [ -0.0035561900000000, 0.0003239500000000, 0.0020317700000000 ] - [ -0.0035561900000000, -0.0003239500000000, 0.0020317700000000 ] - [ 0.0030503100000000, 0.0003912400000000, -0.0012879200000000 ] - [ 0.0033209400000000, 0.0000000000000000, -0.0014469500000000 ] - [ 0.0030503100000000, -0.0003912400000000, -0.0012879200000000 ] - [ -0.0021452600000000, 0.0000000000000000, 0.0004932800000000 ] - [ -0.0015851900000000, 0.0000011800000000, 0.0005780800000000 ] - [ -0.0015851900000000, -0.0000011800000000, 0.0005780800000000 ] - [ 0.0041869600000000, 0.0021413900000000, 0.0033494400000000 ] - [ 0.0015625500000000, 0.0000000000000000, -0.0010598900000000 ] - [ 0.0041869600000000, -0.0021413900000000, 0.0033494400000000 ] - [ -0.0090040500000000, 0.0000000000000000, 0.0087678000000000 ] - [ -0.0001689000000000, -0.0004165000000000, -0.0000908200000000 ] - [ -0.0001689000000000, 0.0004165000000000, -0.0000908200000000 ] - [ 0.0007777100000000, -0.0019254700000000, 0.0052399800000000 ] - [ 0.0000327100000000, 0.0000000000000000, 0.0001472600000000 ] - [ 0.0007777100000000, 0.0019254700000000, 0.0052399800000000 ] - [ -0.0021317200000000, 0.0001349600000000, -0.0018643900000000 ] - [ -0.0019504000000000, 0.0000000000000000, -0.0003103500000000 ] - [ -0.0021317200000000, -0.0001349600000000, -0.0018643900000000 ] - [ 0.0022611900000000, 0.0000067800000000, 0.0005748800000000 ] - [ 0.0022460900000000, 0.0000000000000000, 0.0005752100000000 ] - [ 0.0022611900000000, -0.0000067800000000, 0.0005748800000000 ] - [ -0.0030942100000000, 0.0000334000000000, 0.0014853700000000 ] - [ -0.0030244500000000, 0.0000000000000000, 0.0015200300000000 ] - [ -0.0030942100000000, -0.0000334000000000, 0.0014853700000000 ] - [ 0.0034048900000000, 0.0000000000000000, -0.0015649200000000 ] - [ 0.0033608800000000, 0.0001313200000000, -0.0015373900000000 ] - [ 0.0033608800000000, -0.0001313200000000, -0.0015373900000000 ] - [ -0.0017404400000000, -0.0001853100000000, 0.0012004700000000 ] - [ -0.0021159800000000, 0.0000000000000000, 0.0006733000000000 ] - [ -0.0017404400000000, 0.0001853100000000, 0.0012004700000000 ] - [ 0.0020257200000000, 0.0000000000000000, -0.0006779800000000 ] - [ 0.0020408500000000, 0.0000321400000000, -0.0006479300000000 ] - [ 0.0020408500000000, -0.0000321400000000, -0.0006479300000000 ] - [ 0.0000521900000000, 0.0000346700000000, -0.0002987000000000 ] - [ 0.0000607400000000, 0.0000000000000000, -0.0003167800000000 ] - [ 0.0000521900000000, -0.0000346700000000, -0.0002987000000000 ] - [ 0.0002432500000000, 0.0000000000000000, 0.0002540400000000 ] - [ 0.0000635800000000, 0.0000492900000000, 0.0002876200000000 ] - [ 0.0000635800000000, -0.0000492900000000, 0.0002876200000000 ] - [ -0.0022029000000000, 0.0000000000000000, -0.0004720700000000 ] - [ -0.0022222500000000, 0.0000245100000000, -0.0005487500000000 ] - [ -0.0022222500000000, -0.0000245100000000, -0.0005487500000000 ] - [ -0.0000288000000000, 0.0000000000000000, 0.0000021000000000 ] - [ -0.0000873900000000, -0.0000392500000000, -0.0000109200000000 ] - [ -0.0000873900000000, 0.0000392500000000, -0.0000109200000000 ] - [ 0.0003478600000000, 0.0000082900000000, 0.0003395600000000 ] - [ 0.0000747700000000, 0.0000000000000000, 0.0000056600000000 ] - [ 0.0003478600000000, -0.0000082900000000, 0.0003395600000000 ] - [ 0.0070594400000000, 0.0000000000000000, 0.0075406500000000 ] - [ -0.0009319200000000, 0.0000445500000000, -0.0004388600000000 ] - [ -0.0009319200000000, -0.0000445500000000, -0.0004388600000000 ] - [ 0.0008425000000000, 0.0000000000000000, -0.0017953200000000 ] - [ -0.0028311200000000, 0.0006830800000000, -0.0018952400000000 ] - [ -0.0028311200000000, -0.0006830800000000, -0.0018952400000000 ] - [ 0.0031570100000000, -0.0005348300000000, -0.0009171100000000 ] - [ 0.0024455700000000, 0.0000000000000000, 0.0012767400000000 ] - [ 0.0031570100000000, 0.0005348300000000, -0.0009171100000000 ] - [ -0.0101273800000000, 0.0140661100000000, 0.0128393800000000 ] - [ 0.0005553000000000, 0.0000000000000000, 0.0008824700000000 ] - [ -0.0101273800000000, -0.0140661100000000, 0.0128393800000000 ] - [ -0.0001141700000000, -0.0000679700000000, -0.0001263400000000 ] - [ -0.0002216800000000, 0.0000000000000000, -0.0001634000000000 ] - [ -0.0001141700000000, 0.0000679700000000, -0.0001263400000000 ] - [ -0.0007598200000000, -0.0000090600000000, -0.0005918700000000 ] - [ -0.0005874600000000, 0.0000000000000000, -0.0004196100000000 ] - [ -0.0007598200000000, 0.0000090600000000, -0.0005918700000000 ] - [ -0.0021657800000000, -0.0000936900000000, -0.0010501400000000 ] - [ -0.0020878300000000, 0.0000000000000000, -0.0011485500000000 ] - [ -0.0021657800000000, 0.0000936900000000, -0.0010501400000000 ] - [ 0.0018831200000000, 0.0000000000000000, 0.0009666700000000 ] - [ 0.0019023900000000, -0.0000350000000000, 0.0009250600000000 ] - [ 0.0019023900000000, 0.0000350000000000, 0.0009250600000000 ] - [ 0.0004923400000000, 0.0000000000000000, 0.0004185400000000 ] - [ 0.0004798000000000, -0.0000725400000000, 0.0004353600000000 ] - [ 0.0004798000000000, 0.0000725400000000, 0.0004353600000000 ] - [ 0.0001711400000000, 0.0000000000000000, -0.0014243500000000 ] - [ -0.0005502600000000, -0.0013525100000000, -0.0005048700000000 ] - [ -0.0005502600000000, 0.0013525100000000, -0.0005048700000000 ]- atom: 1 displacement: [ 0.0021583088545158, 0.0000000000000000, -0.0097643075990322 ] forces: - [ -0.0131202900000000, 0.0000000000000000, 0.0531304700000000 ] - [ 0.0020183000000000, 0.0004856200000000, 0.0010964200000000 ] - [ 0.0020183000000000, -0.0004856200000000, 0.0010964200000000 ] - [ -0.0008182800000000, 0.0000000000000000, -0.0017409900000000 ] - [ -0.0028182900000000, -0.0003114700000000, 0.0009136700000000 ] - [ -0.0028182900000000, 0.0003114700000000, 0.0009136700000000 ] - [ 0.0033166600000000, -0.0003966600000000, -0.0016571600000000 ] - [ 0.0030521900000000, 0.0000000000000000, -0.0014855600000000 ] - [ 0.0033166600000000, 0.0003966600000000, -0.0016571600000000 ] - [ -0.0017982900000000, 0.0000000000000000, 0.0009592000000000 ] - [ -0.0023667000000000, -0.0000027600000000, 0.0008771900000000 ] - [ -0.0023667000000000, 0.0000027600000000, 0.0008771900000000 ] - [ -0.0002120100000000, -0.0021018400000000, -0.0047700700000000 ] - [ 0.0023814200000000, 0.0000000000000000, -0.0003821800000000 ] - [ -0.0002120100000000, 0.0021018400000000, -0.0047700700000000 ] - [ 0.0088055100000000, 0.0000000000000000, -0.0092484600000000 ] - [ 0.0001238900000000, 0.0004237300000000, -0.0005238800000000 ] - [ 0.0001238900000000, -0.0004237300000000, -0.0005238800000000 ] - [ -0.0007396000000000, 0.0019663000000000, -0.0046716400000000 ] - [ 0.0000374000000000, 0.0000000000000000, 0.0004617900000000 ] - [ -0.0007396000000000, -0.0019663000000000, -0.0046716400000000 ] - [ -0.0022712500000000, -0.0001576400000000, 0.0007438400000000 ] - [ -0.0024629100000000, 0.0000000000000000, -0.0008370900000000 ] - [ -0.0022712500000000, 0.0001576400000000, 0.0007438400000000 ] - [ 0.0021685200000000, -0.0000094500000000, 0.0005526600000000 ] - [ 0.0021712700000000, 0.0000000000000000, 0.0005724900000000 ] - [ 0.0021685200000000, 0.0000094500000000, 0.0005526600000000 ] - [ -0.0032768200000000, -0.0000414400000000, 0.0014562400000000 ] - [ -0.0033469400000000, 0.0000000000000000, 0.0014131300000000 ] - [ -0.0032768200000000, 0.0000414400000000, 0.0014562400000000 ] - [ 0.0029648700000000, 0.0000000000000000, -0.0013685400000000 ] - [ 0.0030114200000000, -0.0001222600000000, -0.0014057800000000 ] - [ 0.0030114200000000, 0.0001222600000000, -0.0014057800000000 ] - [ -0.0022008800000000, 0.0001918400000000, 0.0002547800000000 ] - [ -0.0018321100000000, 0.0000000000000000, 0.0007654500000000 ] - [ -0.0022008800000000, -0.0001918400000000, 0.0002547800000000 ] - [ 0.0019223600000000, 0.0000000000000000, -0.0007603800000000 ] - [ 0.0019084600000000, -0.0000349300000000, -0.0008037500000000 ] - [ 0.0019084600000000, 0.0000349300000000, -0.0008037500000000 ] - [ -0.0001031300000000, -0.0000468400000000, -0.0002994200000000 ] - [ -0.0001292800000000, 0.0000000000000000, -0.0002908900000000 ] - [ -0.0001031300000000, 0.0000468400000000, -0.0002994200000000 ] - [ -0.0001729100000000, 0.0000000000000000, 0.0003525300000000 ] - [ -0.0000109200000000, -0.0000366800000000, 0.0003099800000000 ] - [ -0.0000109200000000, 0.0000366800000000, 0.0003099800000000 ] - [ -0.0022139200000000, 0.0000000000000000, -0.0006745600000000 ] - [ -0.0022072400000000, -0.0000215500000000, -0.0005783200000000 ] - [ -0.0022072400000000, 0.0000215500000000, -0.0005783200000000 ] - [ 0.0000251600000000, 0.0000000000000000, -0.0000014400000000 ] - [ 0.0000836900000000, 0.0000409500000000, 0.0000110400000000 ] - [ 0.0000836900000000, -0.0000409500000000, 0.0000110400000000 ] - [ -0.0003478900000000, -0.0000078000000000, -0.0003401000000000 ] - [ -0.0000711700000000, 0.0000000000000000, -0.0000057700000000 ] - [ -0.0003478900000000, 0.0000078000000000, -0.0003401000000000 ] - [ -0.0085202800000000, 0.0000000000000000, -0.0084980200000000 ] - [ -0.0001906100000000, -0.0001692800000000, -0.0004292500000000 ] - [ -0.0001906100000000, 0.0001692800000000, -0.0004292500000000 ] - [ -0.0049043600000000, 0.0000000000000000, -0.0001959400000000 ] - [ -0.0012043300000000, -0.0006895600000000, -0.0001054700000000 ] - [ -0.0012043300000000, 0.0006895600000000, -0.0001054700000000 ] - [ 0.0008769100000000, 0.0005223100000000, 0.0029277800000000 ] - [ 0.0016461800000000, 0.0000000000000000, 0.0007271800000000 ] - [ 0.0008769100000000, -0.0005223100000000, 0.0029277800000000 ] - [ 0.0109615400000000, -0.0134173400000000, -0.0118010100000000 ] - [ 0.0006142400000000, 0.0000000000000000, -0.0000034100000000 ] - [ 0.0109615400000000, 0.0134173400000000, -0.0118010100000000 ] - [ 0.0001137300000000, 0.0001885400000000, 0.0001252500000000 ] - [ 0.0002192400000000, 0.0000000000000000, 0.0001644300000000 ] - [ 0.0001137300000000, -0.0001885400000000, 0.0001252500000000 ] - [ -0.0003699600000000, 0.0001301500000000, -0.0002554400000000 ] - [ -0.0005890300000000, 0.0000000000000000, -0.0004395700000000 ] - [ -0.0003699600000000, -0.0001301500000000, -0.0002554400000000 ] - [ -0.0018746200000000, 0.0000887200000000, -0.0009563200000000 ] - [ -0.0019993000000000, 0.0000000000000000, -0.0008520800000000 ] - [ -0.0018746200000000, -0.0000887200000000, -0.0009563200000000 ] - [ 0.0022013600000000, 0.0000000000000000, 0.0010330500000000 ] - [ 0.0021342000000000, 0.0000408400000000, 0.0010829900000000 ] - [ 0.0021342000000000, -0.0000408400000000, 0.0010829900000000 ] - [ 0.0006832500000000, 0.0000000000000000, 0.0004402900000000 ] - [ 0.0006464100000000, -0.0000483900000000, 0.0004087800000000 ] - [ 0.0006464100000000, 0.0000483900000000, 0.0004087800000000 ] - [ -0.0001801500000000, 0.0000000000000000, 0.0014307800000000 ] - [ 0.0005479000000000, 0.0012246400000000, 0.0005040200000000 ] - [ 0.0005479000000000, -0.0012246400000000, 0.0005040200000000 ]- atom: 4 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0030453200000000, 0.0000000000000000, -0.0016299800000000 ] - [ 0.0016319200000000, -0.0001686000000000, 0.0000612700000000 ] - [ 0.0016319200000000, 0.0001686000000000, 0.0000612700000000 ] - [ -0.0588624100000000, 0.0000000000000000, -0.0048439100000000 ] - [ -0.0044285100000000, 0.0004923400000000, 0.0014063400000000 ] - [ -0.0044285100000000, -0.0004923400000000, 0.0014063400000000 ] - [ 0.0037174600000000, -0.0001844300000000, -0.0011860700000000 ] - [ 0.0033403100000000, 0.0000000000000000, -0.0012106100000000 ] - [ 0.0037174600000000, 0.0001844300000000, -0.0011860700000000 ] - [ -0.0009347000000000, 0.0000000000000000, 0.0011187800000000 ] - [ -0.0006988700000000, -0.0007570600000000, 0.0012454200000000 ] - [ -0.0006988700000000, 0.0007570600000000, 0.0012454200000000 ] - [ -0.0010507300000000, 0.0010684500000000, -0.0027916100000000 ] - [ 0.0013301600000000, 0.0000000000000000, -0.0010563200000000 ] - [ -0.0010507300000000, -0.0010684500000000, -0.0027916100000000 ] - [ 0.0012322200000000, 0.0000000000000000, 0.0023354600000000 ] - [ -0.0005487400000000, -0.0005316200000000, 0.0001534200000000 ] - [ -0.0005487400000000, 0.0005316200000000, 0.0001534200000000 ] - [ 0.0043726100000000, -0.0032630300000000, 0.0005952700000000 ] - [ -0.0003126200000000, 0.0000000000000000, 0.0002885200000000 ] - [ 0.0043726100000000, 0.0032630300000000, 0.0005952700000000 ] - [ -0.0020340100000000, -0.0002963800000000, -0.0006643800000000 ] - [ -0.0023017600000000, 0.0000000000000000, -0.0004618000000000 ] - [ -0.0020340100000000, 0.0002963800000000, -0.0006643800000000 ] - [ 0.0026377300000000, 0.0000752000000000, 0.0007555300000000 ] - [ 0.0025830700000000, 0.0000000000000000, 0.0008271700000000 ] - [ 0.0026377300000000, -0.0000752000000000, 0.0007555300000000 ] - [ -0.0025770700000000, -0.0000526900000000, 0.0015468600000000 ] - [ -0.0022181700000000, 0.0000000000000000, 0.0015074700000000 ] - [ -0.0025770700000000, 0.0000526900000000, 0.0015468600000000 ] - [ 0.0027037900000000, 0.0000000000000000, -0.0014514500000000 ] - [ 0.0030469700000000, 0.0003306800000000, -0.0018948500000000 ] - [ 0.0030469700000000, -0.0003306800000000, -0.0018948500000000 ] - [ 0.0030775800000000, 0.0033519600000000, -0.0006409800000000 ] - [ -0.0025343700000000, 0.0000000000000000, 0.0006268500000000 ] - [ 0.0030775800000000, -0.0033519600000000, -0.0006409800000000 ] - [ 0.0027303100000000, 0.0000000000000000, -0.0003689400000000 ] - [ 0.0027256100000000, -0.0000047800000000, -0.0003527700000000 ] - [ 0.0027256100000000, 0.0000047800000000, -0.0003527700000000 ] - [ 0.0003032800000000, 0.0000182800000000, -0.0003257200000000 ] - [ 0.0003327500000000, 0.0000000000000000, -0.0003918900000000 ] - [ 0.0003032800000000, -0.0000182800000000, -0.0003257200000000 ] - [ 0.0004334800000000, 0.0000000000000000, 0.0003321400000000 ] - [ 0.0011124100000000, 0.0005348900000000, 0.0003441700000000 ] - [ 0.0011124100000000, -0.0005348900000000, 0.0003441700000000 ] - [ -0.0016355400000000, 0.0000000000000000, -0.0002258200000000 ] - [ -0.0019072500000000, 0.0001785500000000, -0.0003210100000000 ] - [ -0.0019072500000000, -0.0001785500000000, -0.0003210100000000 ] - [ -0.0004069700000000, 0.0000000000000000, -0.0001252400000000 ] - [ -0.0003464900000000, 0.0000453900000000, -0.0000976600000000 ] - [ -0.0003464900000000, -0.0000453900000000, -0.0000976600000000 ] - [ 0.0006835500000000, 0.0009104900000000, 0.0010913600000000 ] - [ 0.0003159700000000, 0.0000000000000000, 0.0001015000000000 ] - [ 0.0006835500000000, -0.0009104900000000, 0.0010913600000000 ] - [ -0.0017581200000000, 0.0000000000000000, 0.0005699900000000 ] - [ -0.0005753100000000, 0.0014314500000000, 0.0006231800000000 ] - [ -0.0005753100000000, -0.0014314500000000, 0.0006231800000000 ] - [ -0.0033943100000000, 0.0000000000000000, -0.0015699200000000 ] - [ -0.0022181900000000, 0.0010060400000000, -0.0018846200000000 ] - [ -0.0022181900000000, -0.0010060400000000, -0.0018846200000000 ] - [ 0.0144709900000000, -0.0124134200000000, 0.0094915700000000 ] - [ 0.0031455100000000, 0.0000000000000000, 0.0016089500000000 ] - [ 0.0144709900000000, 0.0124134200000000, 0.0094915700000000 ] - [ 0.0021610200000000, 0.0016218800000000, 0.0010358500000000 ] - [ 0.0011964000000000, 0.0000000000000000, 0.0005642200000000 ] - [ 0.0021610200000000, -0.0016218800000000, 0.0010358500000000 ] - [ -0.0013246100000000, 0.0001351800000000, -0.0002747200000000 ] - [ -0.0012509600000000, 0.0000000000000000, -0.0006026100000000 ] - [ -0.0013246100000000, -0.0001351800000000, -0.0002747200000000 ] - [ -0.0017151500000000, 0.0001420700000000, -0.0013933200000000 ] - [ -0.0006059700000000, 0.0000000000000000, -0.0006311700000000 ] - [ -0.0017151500000000, -0.0001420700000000, -0.0013933200000000 ] - [ -0.0030488800000000, 0.0002813400000000, 0.0004728700000000 ] - [ -0.0022758200000000, 0.0000000000000000, -0.0009071900000000 ] - [ -0.0030488800000000, -0.0002813400000000, 0.0004728700000000 ] - [ 0.0011566100000000, 0.0000000000000000, 0.0009556600000000 ] - [ 0.0009819600000000, 0.0001145000000000, 0.0010165300000000 ] - [ 0.0009819600000000, -0.0001145000000000, 0.0010165300000000 ] - [ -0.0001965700000000, 0.0000000000000000, -0.0000865200000000 ] - [ -0.0000566100000000, -0.0000425600000000, 0.0000506000000000 ] - [ -0.0000566100000000, 0.0000425600000000, 0.0000506000000000 ] - [ 0.0152865400000000, 0.0000000000000000, -0.0128381800000000 ] - [ 0.0015352400000000, -0.0009022800000000, 0.0007198900000000 ] - [ 0.0015352400000000, 0.0009022800000000, 0.0007198900000000 ]- atom: 4 displacement: [ -0.0099999487347002, 0.0000000000000000, 0.0000320203586564 ] forces: - [ 0.0013477800000000, 0.0000000000000000, 0.0028154300000000 ] - [ 0.0027902200000000, 0.0001709500000000, 0.0010723700000000 ] - [ 0.0027902200000000, -0.0001709500000000, 0.0010723700000000 ] - [ 0.0520809800000000, 0.0000000000000000, 0.0088565100000000 ] - [ -0.0019498000000000, -0.0005050900000000, 0.0015292300000000 ] - [ -0.0019498000000000, 0.0005050900000000, 0.0015292300000000 ] - [ 0.0026573700000000, 0.0001770100000000, -0.0017478500000000 ] - [ 0.0030371400000000, 0.0000000000000000, -0.0017147100000000 ] - [ 0.0026573700000000, -0.0001770100000000, -0.0017478500000000 ] - [ -0.0030127800000000, 0.0000000000000000, 0.0003141900000000 ] - [ -0.0032535700000000, 0.0007577600000000, 0.0001983400000000 ] - [ -0.0032535700000000, -0.0007577600000000, 0.0001983400000000 ] - [ 0.0049956000000000, -0.0010816600000000, 0.0013645000000000 ] - [ 0.0026171100000000, 0.0000000000000000, -0.0003733000000000 ] - [ 0.0049956000000000, 0.0010816600000000, 0.0013645000000000 ] - [ -0.0013204200000000, 0.0000000000000000, -0.0029732100000000 ] - [ 0.0004984700000000, 0.0005403400000000, -0.0007470300000000 ] - [ 0.0004984700000000, -0.0005403400000000, -0.0007470300000000 ] - [ -0.0043714500000000, 0.0032879500000000, 0.0000086900000000 ] - [ 0.0003897700000000, 0.0000000000000000, 0.0003186600000000 ] - [ -0.0043714500000000, -0.0032879500000000, 0.0000086900000000 ] - [ -0.0023828300000000, 0.0002946800000000, -0.0004631100000000 ] - [ -0.0021003200000000, 0.0000000000000000, -0.0006874200000000 ] - [ -0.0023828300000000, -0.0002946800000000, -0.0004631100000000 ] - [ 0.0017802000000000, -0.0000768600000000, 0.0003744900000000 ] - [ 0.0018218000000000, 0.0000000000000000, 0.0003238300000000 ] - [ 0.0017802000000000, 0.0000768600000000, 0.0003744900000000 ] - [ -0.0037971300000000, 0.0000442800000000, 0.0013859500000000 ] - [ -0.0041559600000000, 0.0000000000000000, 0.0014169900000000 ] - [ -0.0037971300000000, -0.0000442800000000, 0.0013859500000000 ] - [ 0.0036466000000000, 0.0000000000000000, -0.0014595500000000 ] - [ 0.0033230500000000, -0.0003223900000000, -0.0010422100000000 ] - [ 0.0033230500000000, 0.0003223900000000, -0.0010422100000000 ] - [ -0.0069654100000000, -0.0032950000000000, 0.0020834300000000 ] - [ -0.0014200600000000, 0.0000000000000000, 0.0008053300000000 ] - [ -0.0069654100000000, 0.0032950000000000, 0.0020834300000000 ] - [ 0.0012173100000000, 0.0000000000000000, -0.0010643600000000 ] - [ 0.0012237300000000, 0.0000019700000000, -0.0010936600000000 ] - [ 0.0012237300000000, -0.0000019700000000, -0.0010936600000000 ] - [ -0.0003605800000000, -0.0000305300000000, -0.0002729000000000 ] - [ -0.0004077300000000, 0.0000000000000000, -0.0002163500000000 ] - [ -0.0003605800000000, 0.0000305300000000, -0.0002729000000000 ] - [ -0.0003604300000000, 0.0000000000000000, 0.0002761400000000 ] - [ -0.0010545300000000, -0.0005204700000000, 0.0002533500000000 ] - [ -0.0010545300000000, 0.0005204700000000, 0.0002533500000000 ] - [ -0.0027676700000000, 0.0000000000000000, -0.0009222000000000 ] - [ -0.0025110100000000, -0.0001751200000000, -0.0008080700000000 ] - [ -0.0025110100000000, 0.0001751200000000, -0.0008080700000000 ] - [ 0.0004068900000000, 0.0000000000000000, 0.0001251200000000 ] - [ 0.0003459200000000, -0.0000447300000000, 0.0000973100000000 ] - [ 0.0003459200000000, 0.0000447300000000, 0.0000973100000000 ] - [ -0.0006874500000000, -0.0009115200000000, -0.0010956700000000 ] - [ -0.0003139900000000, 0.0000000000000000, -0.0000990700000000 ] - [ -0.0006874500000000, 0.0009115200000000, -0.0010956700000000 ] - [ 0.0005838500000000, 0.0000000000000000, -0.0014380800000000 ] - [ -0.0005544400000000, -0.0015615600000000, -0.0014798100000000 ] - [ -0.0005544400000000, 0.0015615600000000, -0.0014798100000000 ] - [ -0.0006841700000000, 0.0000000000000000, -0.0004278900000000 ] - [ -0.0018200700000000, -0.0010056100000000, -0.0001176900000000 ] - [ -0.0018200700000000, 0.0010056100000000, -0.0001176900000000 ] - [ -0.0104520600000000, 0.0127261400000000, -0.0077083600000000 ] - [ 0.0009233400000000, 0.0000000000000000, 0.0003831400000000 ] - [ -0.0104520600000000, -0.0127261400000000, -0.0077083600000000 ] - [ -0.0010468900000000, -0.0015098400000000, -0.0001919400000000 ] - [ -0.0000229400000000, 0.0000000000000000, 0.0002959400000000 ] - [ -0.0010468900000000, 0.0015098400000000, -0.0001919400000000 ] - [ 0.0013248700000000, -0.0000154100000000, 0.0002754900000000 ] - [ 0.0012499800000000, 0.0000000000000000, 0.0006057300000000 ] - [ 0.0013248700000000, 0.0000154100000000, 0.0002754900000000 ] - [ 0.0005859300000000, -0.0000203600000000, 0.0005430700000000 ] - [ -0.0005664500000000, 0.0000000000000000, -0.0002292700000000 ] - [ 0.0005859300000000, 0.0000203600000000, 0.0005430700000000 ] - [ -0.0009815700000000, -0.0002814900000000, -0.0024701000000000 ] - [ -0.0018018500000000, 0.0000000000000000, -0.0010905200000000 ] - [ -0.0009815700000000, 0.0002814900000000, -0.0024701000000000 ] - [ 0.0029254800000000, 0.0000000000000000, 0.0010440900000000 ] - [ 0.0030523200000000, -0.0001080700000000, 0.0009919000000000 ] - [ 0.0030523200000000, 0.0001080700000000, 0.0009919000000000 ] - [ 0.0013713100000000, 0.0000000000000000, 0.0009460200000000 ] - [ 0.0011836900000000, -0.0000785600000000, 0.0007960600000000 ] - [ 0.0011836900000000, 0.0000785600000000, 0.0007960600000000 ] - [ -0.0147915300000000, 0.0000000000000000, 0.0121253100000000 ] - [ -0.0015191100000000, 0.0007815200000000, -0.0007140300000000 ] - [ -0.0015191100000000, -0.0007815200000000, -0.0007140300000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022066600000000, -0.0012712400000000, 0.0005770500000000 ] - [ 0.0016256700000000, 0.0006017400000000, 0.0001078400000000 ] - [ 0.0028060800000000, 0.0005989800000000, 0.0010192600000000 ] - [ -0.0024989300000000, -0.0825791000000000, 0.0021125600000000 ] - [ -0.0036859000000000, 0.0082993500000000, 0.0002267000000000 ] - [ -0.0026802900000000, 0.0081867200000000, 0.0027143800000000 ] - [ 0.0030048100000000, -0.0001409600000000, -0.0015729600000000 ] - [ 0.0031858000000000, 0.0004108700000000, -0.0014685900000000 ] - [ 0.0033666800000000, -0.0001327200000000, -0.0013728200000000 ] - [ -0.0019759400000000, -0.0006349800000000, 0.0007202800000000 ] - [ -0.0025344900000000, 0.0005831400000000, 0.0005135700000000 ] - [ -0.0014196200000000, 0.0005873500000000, 0.0009387900000000 ] - [ 0.0023932800000000, 0.0028372400000000, -0.0080023500000000 ] - [ 0.0019767700000000, 0.0013068400000000, -0.0007264900000000 ] - [ 0.0015807800000000, 0.0028493800000000, 0.0065003900000000 ] - [ -0.0000320000000000, -0.0014690000000000, -0.0002993200000000 ] - [ -0.0005729700000000, 0.0009958000000000, -0.0008748500000000 ] - [ 0.0005258600000000, 0.0009906500000000, 0.0002785000000000 ] - [ -0.0030163400000000, 0.0011458700000000, -0.0002638500000000 ] - [ 0.0000307300000000, 0.0011865500000000, 0.0003039900000000 ] - [ 0.0030451700000000, 0.0011524700000000, 0.0008628300000000 ] - [ -0.0023434700000000, -0.0002654900000000, -0.0001870900000000 ] - [ -0.0022105400000000, 0.0005145400000000, -0.0005724600000000 ] - [ -0.0020907400000000, -0.0002625200000000, -0.0009383400000000 ] - [ 0.0022246300000000, -0.0000987500000000, 0.0005263900000000 ] - [ 0.0022100500000000, 0.0001967600000000, 0.0005727800000000 ] - [ 0.0022073300000000, -0.0000950200000000, 0.0005994400000000 ] - [ -0.0031371200000000, -0.0000944700000000, 0.0014544900000000 ] - [ -0.0031852800000000, 0.0003928600000000, 0.0014685000000000 ] - [ -0.0032338200000000, -0.0000864900000000, 0.0014909600000000 ] - [ 0.0031870000000000, -0.0011227700000000, -0.0014694200000000 ] - [ 0.0035113400000000, 0.0008228200000000, -0.0013601700000000 ] - [ 0.0028575500000000, 0.0008152000000000, -0.0015818300000000 ] - [ 0.0023469900000000, 0.0010009300000000, -0.0002167800000000 ] - [ -0.0019734400000000, 0.0006952200000000, 0.0007201200000000 ] - [ -0.0062923600000000, 0.0010172100000000, 0.0016624100000000 ] - [ 0.0019759500000000, -0.0000684400000000, -0.0007205400000000 ] - [ 0.0018864300000000, 0.0000551800000000, -0.0008263400000000 ] - [ 0.0020676900000000, 0.0000579400000000, -0.0006265600000000 ] - [ -0.0000451500000000, -0.0001852000000000, -0.0003197300000000 ] - [ -0.0000335800000000, 0.0003667900000000, -0.0003052500000000 ] - [ -0.0000040700000000, -0.0001725600000000, -0.0002822700000000 ] - [ 0.0000340700000000, -0.0005747400000000, 0.0003062300000000 ] - [ 0.0006426100000000, 0.0004615700000000, 0.0003760000000000 ] - [ -0.0005936700000000, 0.0004497600000000, 0.0002259700000000 ] - [ -0.0022112800000000, -0.0003938700000000, -0.0005740800000000 ] - [ -0.0019692800000000, 0.0002236400000000, -0.0003787000000000 ] - [ -0.0024628300000000, 0.0002219100000000, -0.0007474400000000 ] - [ 0.0000001100000000, 0.0000685100000000, -0.0000001200000000 ] - [ 0.0000298200000000, -0.0000330500000000, 0.0000051400000000 ] - [ -0.0000295900000000, -0.0000339300000000, -0.0000052600000000 ] - [ 0.0006338900000000, 0.0025190400000000, 0.0028224700000000 ] - [ -0.0000011400000000, -0.0007226100000000, -0.0000025500000000 ] - [ -0.0006139700000000, 0.0024824900000000, -0.0027456700000000 ] - [ -0.0005849000000000, 0.0017307000000000, -0.0004288300000000 ] - [ 0.0001514100000000, -0.0010368000000000, -0.0008047300000000 ] - [ -0.0012762600000000, -0.0009166900000000, -0.0000408200000000 ] - [ -0.0020453300000000, 0.0011413000000000, -0.0009990600000000 ] - [ -0.0014278600000000, -0.0007253400000000, -0.0006028100000000 ] - [ -0.0026127900000000, -0.0007317300000000, -0.0014056200000000 ] - [ -0.0114450600000000, 0.0249304600000000, -0.0123696300000000 ] - [ 0.0020562700000000, -0.0040602600000000, 0.0010149100000000 ] - [ 0.0147801000000000, 0.0240639600000000, 0.0136770300000000 ] - [ 0.0023591900000000, 0.0010041300000000, 0.0014007900000000 ] - [ 0.0005904200000000, -0.0015432600000000, 0.0004286200000000 ] - [ -0.0012290600000000, 0.0008868700000000, -0.0005643900000000 ] - [ 0.0001688300000000, 0.0002625200000000, -0.0000481800000000 ] - [ -0.0000001000000000, -0.0005476600000000, -0.0000002600000000 ] - [ -0.0001688200000000, 0.0001428800000000, 0.0000484800000000 ] - [ -0.0013786500000000, 0.0004184500000000, -0.0011923600000000 ] - [ -0.0005883700000000, -0.0005820900000000, -0.0004309200000000 ] - [ 0.0002565200000000, 0.0002971700000000, 0.0003475900000000 ] - [ -0.0028128200000000, 0.0007120700000000, 0.0000780200000000 ] - [ -0.0020449600000000, -0.0010863700000000, -0.0010008900000000 ] - [ -0.0012249900000000, 0.0007178700000000, -0.0020909100000000 ] - [ 0.0020439700000000, 0.0000424800000000, 0.0010005400000000 ] - [ 0.0017782600000000, 0.0000123100000000, 0.0010828100000000 ] - [ 0.0022620500000000, 0.0000074800000000, 0.0009263500000000 ] - [ 0.0005886800000000, 0.0001528200000000, 0.0004318700000000 ] - [ 0.0004108300000000, -0.0001355000000000, 0.0003243200000000 ] - [ 0.0007157900000000, -0.0000143000000000, 0.0005226700000000 ] - [ -0.0000266600000000, 0.0052776000000000, 0.0000197100000000 ] - [ -0.0014578000000000, -0.0020957400000000, 0.0005018300000000 ] - [ 0.0014461900000000, -0.0019827600000000, -0.0004913300000000 ]- atom: 4 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ -0.0003611500000000, 0.0000000000000000, 0.0037407200000000 ] - [ 0.0025230800000000, -0.0000016400000000, 0.0012766400000000 ] - [ 0.0025230800000000, 0.0000016400000000, 0.0012766400000000 ] - [ 0.0014447300000000, 0.0000000000000000, -0.0710277500000000 ] - [ -0.0029860100000000, 0.0011052300000000, -0.0000096500000000 ] - [ -0.0029860100000000, -0.0011052300000000, -0.0000096500000000 ] - [ 0.0033463800000000, -0.0000626400000000, -0.0015908300000000 ] - [ 0.0034000900000000, 0.0000000000000000, -0.0015142700000000 ] - [ 0.0033463800000000, 0.0000626400000000, -0.0015908300000000 ] - [ -0.0021517900000000, 0.0000000000000000, 0.0006628700000000 ] - [ -0.0021947900000000, 0.0001695900000000, 0.0006042000000000 ] - [ -0.0021947900000000, -0.0001695900000000, 0.0006042000000000 ] - [ 0.0017615700000000, -0.0065120600000000, 0.0068109500000000 ] - [ 0.0019382800000000, 0.0000000000000000, -0.0014415600000000 ] - [ 0.0017615700000000, 0.0065120600000000, 0.0068109500000000 ] - [ 0.0012778600000000, 0.0000000000000000, 0.0021900800000000 ] - [ 0.0004215500000000, -0.0002181100000000, -0.0005360900000000 ] - [ 0.0004215500000000, 0.0002181100000000, -0.0005360900000000 ] - [ -0.0016751600000000, 0.0007932200000000, -0.0001840200000000 ] - [ -0.0000313200000000, 0.0000000000000000, 0.0003020100000000 ] - [ -0.0016751600000000, -0.0007932200000000, -0.0001840200000000 ] - [ -0.0024653700000000, 0.0001636200000000, -0.0004135800000000 ] - [ -0.0020589900000000, 0.0000000000000000, -0.0005572600000000 ] - [ -0.0024653700000000, -0.0001636200000000, -0.0004135800000000 ] - [ 0.0022992300000000, 0.0000954700000000, 0.0005831200000000 ] - [ 0.0022192400000000, 0.0000000000000000, 0.0006009300000000 ] - [ 0.0022992300000000, -0.0000954700000000, 0.0005831200000000 ] - [ -0.0032399800000000, 0.0000240900000000, 0.0014380200000000 ] - [ -0.0033512600000000, 0.0000000000000000, 0.0014516400000000 ] - [ -0.0032399800000000, -0.0000240900000000, 0.0014380200000000 ] - [ 0.0032821300000000, 0.0000000000000000, -0.0014226200000000 ] - [ 0.0028028900000000, 0.0000428500000000, -0.0012708200000000 ] - [ 0.0028028900000000, -0.0000428500000000, -0.0012708200000000 ] - [ -0.0035126000000000, -0.0011486600000000, -0.0003274100000000 ] - [ -0.0017416500000000, 0.0000000000000000, 0.0006844100000000 ] - [ -0.0035126000000000, 0.0011486600000000, -0.0003274100000000 ] - [ 0.0019563100000000, 0.0000000000000000, -0.0007554600000000 ] - [ 0.0019862500000000, 0.0000221800000000, -0.0007635600000000 ] - [ 0.0019862500000000, -0.0000221800000000, -0.0007635600000000 ] - [ -0.0000492900000000, 0.0000664100000000, -0.0002342500000000 ] - [ -0.0001544800000000, 0.0000000000000000, -0.0002475100000000 ] - [ -0.0000492900000000, -0.0000664100000000, -0.0002342500000000 ] - [ 0.0000536000000000, 0.0000000000000000, 0.0003787500000000 ] - [ -0.0002277500000000, -0.0000628200000000, 0.0003702100000000 ] - [ -0.0002277500000000, 0.0000628200000000, 0.0003702100000000 ] - [ -0.0016986900000000, 0.0000000000000000, -0.0006143300000000 ] - [ -0.0021091900000000, 0.0000517100000000, -0.0006517100000000 ] - [ -0.0021091900000000, -0.0000517100000000, -0.0006517100000000 ] - [ -0.0000110900000000, 0.0000000000000000, -0.0000281100000000 ] - [ -0.0000150500000000, -0.0000236100000000, -0.0000235000000000 ] - [ -0.0000150500000000, 0.0000236100000000, -0.0000235000000000 ] - [ 0.0008920400000000, 0.0018671500000000, 0.0020449600000000 ] - [ 0.0000262300000000, 0.0000000000000000, -0.0001631100000000 ] - [ 0.0008920400000000, -0.0018671500000000, 0.0020449600000000 ] - [ 0.0004334400000000, 0.0000000000000000, -0.0006716600000000 ] - [ -0.0007122800000000, -0.0005524500000000, -0.0008594300000000 ] - [ -0.0007122800000000, 0.0005524500000000, -0.0008594300000000 ] - [ -0.0025281600000000, 0.0000000000000000, -0.0000407700000000 ] - [ -0.0022107200000000, -0.0003744100000000, -0.0005416500000000 ] - [ -0.0022107200000000, 0.0003744100000000, -0.0005416500000000 ] - [ 0.0109744200000000, -0.0151978700000000, 0.0145288400000000 ] - [ 0.0027838900000000, 0.0000000000000000, 0.0020630800000000 ] - [ 0.0109744200000000, 0.0151978700000000, 0.0145288400000000 ] - [ -0.0007958500000000, -0.0007647100000000, -0.0015730300000000 ] - [ 0.0006378000000000, 0.0000000000000000, 0.0002204600000000 ] - [ -0.0007958500000000, 0.0007647100000000, -0.0015730300000000 ] - [ 0.0000517700000000, 0.0000007100000000, 0.0001525000000000 ] - [ 0.0000358200000000, 0.0000000000000000, 0.0001791600000000 ] - [ 0.0000517700000000, -0.0000007100000000, 0.0001525000000000 ] - [ -0.0003014200000000, -0.0002219100000000, 0.0001284200000000 ] - [ -0.0006667400000000, 0.0000000000000000, -0.0002914700000000 ] - [ -0.0003014200000000, 0.0002219100000000, 0.0001284200000000 ] - [ -0.0019156600000000, -0.0002276500000000, -0.0011777100000000 ] - [ -0.0021409700000000, 0.0000000000000000, -0.0008091100000000 ] - [ -0.0019156600000000, 0.0002276500000000, -0.0011777100000000 ] - [ 0.0020514900000000, 0.0000000000000000, 0.0010051700000000 ] - [ 0.0021398900000000, -0.0000910700000000, 0.0009992400000000 ] - [ 0.0021398900000000, 0.0000910700000000, 0.0009992400000000 ] - [ 0.0004271600000000, 0.0000000000000000, 0.0001633900000000 ] - [ 0.0006141800000000, -0.0001518000000000, 0.0003129000000000 ] - [ 0.0006141800000000, 0.0001518000000000, 0.0003129000000000 ] - [ -0.0174072900000000, 0.0000000000000000, 0.0241695200000000 ] - [ 0.0007656300000000, 0.0011809900000000, 0.0017936300000000 ] - [ 0.0007656300000000, -0.0011809900000000, 0.0017936300000000 ]- atom: 4 displacement: [ 0.0021583088545158, 0.0000000000000000, -0.0097643075990322 ] forces: - [ 0.0047218600000000, 0.0000000000000000, -0.0025516700000000 ] - [ 0.0018855400000000, 0.0000085800000000, -0.0001524100000000 ] - [ 0.0018855400000000, -0.0000085800000000, -0.0001524100000000 ] - [ -0.0086695400000000, 0.0000000000000000, 0.0747204700000000 ] - [ -0.0033939700000000, -0.0011066800000000, 0.0029371600000000 ] - [ -0.0033939700000000, 0.0011066800000000, 0.0029371600000000 ] - [ 0.0030298500000000, 0.0000547300000000, -0.0013373900000000 ] - [ 0.0029756100000000, 0.0000000000000000, -0.0014056700000000 ] - [ 0.0030298500000000, -0.0000547300000000, -0.0013373900000000 ] - [ -0.0017914700000000, 0.0000000000000000, 0.0007727200000000 ] - [ -0.0017489600000000, -0.0001769800000000, 0.0008438700000000 ] - [ -0.0017489600000000, 0.0001769800000000, 0.0008438700000000 ] - [ 0.0021898800000000, 0.0066148700000000, -0.0083557300000000 ] - [ 0.0020084500000000, 0.0000000000000000, 0.0000103800000000 ] - [ 0.0021898800000000, -0.0066148700000000, -0.0083557300000000 ] - [ -0.0013815000000000, 0.0000000000000000, -0.0028037000000000 ] - [ -0.0004808400000000, 0.0002259900000000, -0.0000591400000000 ] - [ -0.0004808400000000, -0.0002259900000000, -0.0000591400000000 ] - [ 0.0017608700000000, -0.0008223300000000, 0.0007807300000000 ] - [ 0.0001042800000000, 0.0000000000000000, 0.0003071800000000 ] - [ 0.0017608700000000, 0.0008223300000000, 0.0007807300000000 ] - [ -0.0019531600000000, -0.0001637100000000, -0.0007220100000000 ] - [ -0.0023453300000000, 0.0000000000000000, -0.0005926600000000 ] - [ -0.0019531600000000, 0.0001637100000000, -0.0007220100000000 ] - [ 0.0021159000000000, -0.0000967200000000, 0.0005468800000000 ] - [ 0.0021826000000000, 0.0000000000000000, 0.0005493900000000 ] - [ 0.0021159000000000, 0.0000967200000000, 0.0005468800000000 ] - [ -0.0031356900000000, -0.0000322900000000, 0.0014916900000000 ] - [ -0.0030237800000000, 0.0000000000000000, 0.0014688300000000 ] - [ -0.0031356900000000, 0.0000322900000000, 0.0014916900000000 ] - [ 0.0030738800000000, 0.0000000000000000, -0.0014749200000000 ] - [ 0.0035769800000000, -0.0000325600000000, -0.0016546200000000 ] - [ 0.0035769800000000, 0.0000325600000000, -0.0016546200000000 ] - [ -0.0004393200000000, 0.0011525400000000, 0.0017799200000000 ] - [ -0.0022061600000000, 0.0000000000000000, 0.0007519700000000 ] - [ -0.0004393200000000, -0.0011525400000000, 0.0017799200000000 ] - [ 0.0019919500000000, 0.0000000000000000, -0.0006765300000000 ] - [ 0.0019639200000000, -0.0000247200000000, -0.0006805300000000 ] - [ 0.0019639200000000, 0.0000247200000000, -0.0006805300000000 ] - [ -0.0000070200000000, -0.0000783100000000, -0.0003658800000000 ] - [ 0.0000820100000000, 0.0000000000000000, -0.0003622400000000 ] - [ -0.0000070200000000, 0.0000783100000000, -0.0003658800000000 ] - [ 0.0000214900000000, 0.0000000000000000, 0.0002315000000000 ] - [ 0.0002826400000000, 0.0000737800000000, 0.0002308700000000 ] - [ 0.0002826400000000, -0.0000737800000000, 0.0002308700000000 ] - [ -0.0026970800000000, 0.0000000000000000, -0.0005339400000000 ] - [ -0.0023020200000000, -0.0000486600000000, -0.0004786100000000 ] - [ -0.0023020200000000, 0.0000486600000000, -0.0004786100000000 ] - [ 0.0000109500000000, 0.0000000000000000, 0.0000281100000000 ] - [ 0.0000149500000000, 0.0000244700000000, 0.0000236200000000 ] - [ 0.0000149500000000, -0.0000244700000000, 0.0000236200000000 ] - [ -0.0008549100000000, -0.0017935700000000, -0.0019775000000000 ] - [ -0.0000266300000000, 0.0000000000000000, 0.0001649200000000 ] - [ -0.0008549100000000, 0.0017935700000000, -0.0019775000000000 ] - [ -0.0016077700000000, 0.0000000000000000, -0.0001694000000000 ] - [ -0.0004112500000000, 0.0004391400000000, 0.0000295300000000 ] - [ -0.0004112500000000, -0.0004391400000000, 0.0000295300000000 ] - [ -0.0015512200000000, 0.0000000000000000, -0.0019657000000000 ] - [ -0.0018229400000000, 0.0003847200000000, -0.0014708300000000 ] - [ -0.0018229400000000, -0.0003847200000000, -0.0014708300000000 ] - [ -0.0070509900000000, 0.0153741000000000, -0.0124628600000000 ] - [ 0.0013002600000000, 0.0000000000000000, -0.0000681000000000 ] - [ -0.0070509900000000, -0.0153741000000000, -0.0124628600000000 ] - [ 0.0019331000000000, 0.0008837000000000, 0.0024157200000000 ] - [ 0.0005425300000000, 0.0000000000000000, 0.0006324700000000 ] - [ 0.0019331000000000, -0.0008837000000000, 0.0024157200000000 ] - [ -0.0000545700000000, 0.0001194500000000, -0.0001547200000000 ] - [ -0.0000387600000000, 0.0000000000000000, -0.0001835600000000 ] - [ -0.0000545700000000, -0.0001194500000000, -0.0001547200000000 ] - [ -0.0008242300000000, 0.0003408400000000, -0.0009664700000000 ] - [ -0.0005099000000000, 0.0000000000000000, -0.0005634900000000 ] - [ -0.0008242300000000, -0.0003408400000000, -0.0009664700000000 ] - [ -0.0021177700000000, 0.0002263900000000, -0.0008326400000000 ] - [ -0.0019440800000000, 0.0000000000000000, -0.0011942800000000 ] - [ -0.0021177700000000, -0.0002263900000000, -0.0008326400000000 ] - [ 0.0020292100000000, 0.0000000000000000, 0.0009925500000000 ] - [ 0.0018932500000000, 0.0000953100000000, 0.0010057000000000 ] - [ 0.0018932500000000, -0.0000953100000000, 0.0010057000000000 ] - [ 0.0007440400000000, 0.0000000000000000, 0.0006915700000000 ] - [ 0.0005095100000000, 0.0000306100000000, 0.0005285000000000 ] - [ 0.0005095100000000, -0.0000306100000000, 0.0005285000000000 ] - [ 0.0184276400000000, 0.0000000000000000, -0.0250492500000000 ] - [ -0.0007705400000000, -0.0012996100000000, -0.0018063300000000 ] - [ -0.0007705400000000, 0.0012996100000000, -0.0018063300000000 ]- atom: 10 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0023115100000000, 0.0000000000000000, 0.0004176300000000 ] - [ 0.0024450100000000, 0.0002083000000000, 0.0010221900000000 ] - [ 0.0024450100000000, -0.0002083000000000, 0.0010221900000000 ] - [ -0.0021517600000000, 0.0000000000000000, 0.0014963600000000 ] - [ -0.0019131300000000, 0.0005633100000000, 0.0015103100000000 ] - [ -0.0019131300000000, -0.0005633100000000, 0.0015103100000000 ] - [ 0.0001694600000000, 0.0003965400000000, -0.0023440500000000 ] - [ 0.0025464500000000, 0.0000000000000000, -0.0016282500000000 ] - [ 0.0001694600000000, -0.0003965400000000, -0.0023440500000000 ] - [ -0.0702785100000000, 0.0000000000000000, -0.0038622400000000 ] - [ -0.0042004400000000, 0.0000711300000000, 0.0000125400000000 ] - [ -0.0042004400000000, -0.0000711300000000, 0.0000125400000000 ] - [ 0.0028814500000000, -0.0000066400000000, -0.0004667000000000 ] - [ 0.0030020600000000, 0.0000000000000000, -0.0003873000000000 ] - [ 0.0028814500000000, 0.0000066400000000, -0.0004667000000000 ] - [ -0.0014982300000000, 0.0000000000000000, -0.0002555000000000 ] - [ 0.0001555600000000, 0.0008209700000000, -0.0008365200000000 ] - [ 0.0001555600000000, -0.0008209700000000, -0.0008365200000000 ] - [ 0.0077938500000000, 0.0070805700000000, 0.0005196700000000 ] - [ -0.0007139800000000, 0.0000000000000000, 0.0002120400000000 ] - [ 0.0077938500000000, -0.0070805700000000, 0.0005196700000000 ] - [ -0.0025904000000000, 0.0015645400000000, 0.0015863400000000 ] - [ -0.0025398300000000, 0.0000000000000000, -0.0010737900000000 ] - [ -0.0025904000000000, -0.0015645400000000, 0.0015863400000000 ] - [ 0.0027937800000000, -0.0005901400000000, 0.0009292500000000 ] - [ 0.0022729600000000, 0.0000000000000000, 0.0004508000000000 ] - [ 0.0027937800000000, 0.0005901400000000, 0.0009292500000000 ] - [ 0.0018058200000000, -0.0043019200000000, 0.0010061800000000 ] - [ -0.0037443100000000, 0.0000000000000000, 0.0015667100000000 ] - [ 0.0018058200000000, 0.0043019200000000, 0.0010061800000000 ] - [ 0.0039454900000000, 0.0000000000000000, -0.0013030100000000 ] - [ 0.0039404800000000, -0.0000857000000000, -0.0012791700000000 ] - [ 0.0039404800000000, 0.0000857000000000, -0.0012791700000000 ] - [ -0.0008398400000000, -0.0000315400000000, 0.0011019500000000 ] - [ -0.0005572700000000, 0.0000000000000000, 0.0011743600000000 ] - [ -0.0008398400000000, 0.0000315400000000, 0.0011019500000000 ] - [ 0.0100768200000000, 0.0000000000000000, 0.0081385500000000 ] - [ 0.0010289300000000, -0.0005189500000000, -0.0006544200000000 ] - [ 0.0010289300000000, 0.0005189500000000, -0.0006544200000000 ] - [ 0.0010372300000000, -0.0005988300000000, -0.0004972300000000 ] - [ -0.0000051100000000, 0.0000000000000000, -0.0001871200000000 ] - [ 0.0010372300000000, 0.0005988300000000, -0.0004972300000000 ] - [ 0.0008587900000000, 0.0000000000000000, 0.0003362000000000 ] - [ 0.0011808900000000, -0.0007229300000000, 0.0002750900000000 ] - [ 0.0011808900000000, 0.0007229300000000, 0.0002750900000000 ] - [ -0.0016200700000000, 0.0000000000000000, -0.0003971700000000 ] - [ -0.0016724900000000, -0.0001456000000000, -0.0003824800000000 ] - [ -0.0016724900000000, 0.0001456000000000, -0.0003824800000000 ] - [ 0.0005364100000000, 0.0000000000000000, 0.0011009800000000 ] - [ 0.0007806700000000, 0.0002275800000000, 0.0004934900000000 ] - [ 0.0007806700000000, -0.0002275800000000, 0.0004934900000000 ] - [ -0.0005655500000000, 0.0000145400000000, -0.0002331900000000 ] - [ -0.0005456500000000, 0.0000000000000000, -0.0002298100000000 ] - [ -0.0005655500000000, -0.0000145400000000, -0.0002331900000000 ] - [ 0.0076990500000000, 0.0000000000000000, 0.0068197700000000 ] - [ 0.0009044800000000, -0.0017131900000000, -0.0007352600000000 ] - [ 0.0009044800000000, 0.0017131900000000, -0.0007352600000000 ] - [ 0.0205826800000000, 0.0000000000000000, -0.0226673200000000 ] - [ -0.0003812600000000, -0.0007497300000000, -0.0000420100000000 ] - [ -0.0003812600000000, 0.0007497300000000, -0.0000420100000000 ] - [ -0.0005414100000000, 0.0006680100000000, 0.0019191100000000 ] - [ 0.0016425200000000, 0.0000000000000000, 0.0009967500000000 ] - [ -0.0005414100000000, -0.0006680100000000, 0.0019191100000000 ] - [ -0.0003453600000000, 0.0000974700000000, -0.0000166700000000 ] - [ 0.0003029800000000, 0.0000000000000000, 0.0004341400000000 ] - [ -0.0003453600000000, -0.0000974700000000, -0.0000166700000000 ] - [ 0.0086560100000000, -0.0048806600000000, 0.0048096600000000 ] - [ 0.0019750500000000, 0.0000000000000000, 0.0003929400000000 ] - [ 0.0086560100000000, 0.0048806600000000, 0.0048096600000000 ] - [ -0.0017645000000000, 0.0001081000000000, -0.0007987400000000 ] - [ -0.0013003400000000, 0.0000000000000000, -0.0003880100000000 ] - [ -0.0017645000000000, -0.0001081000000000, -0.0007987400000000 ] - [ -0.0034035900000000, -0.0000690000000000, -0.0011762600000000 ] - [ -0.0029110100000000, 0.0000000000000000, -0.0014009600000000 ] - [ -0.0034035900000000, 0.0000690000000000, -0.0011762600000000 ] - [ -0.0005240400000000, 0.0000000000000000, 0.0008482300000000 ] - [ 0.0015291100000000, 0.0021556300000000, -0.0005606800000000 ] - [ 0.0015291100000000, -0.0021556300000000, -0.0005606800000000 ] - [ -0.0027868800000000, 0.0000000000000000, -0.0020576200000000 ] - [ 0.0004253100000000, 0.0005649300000000, 0.0005936100000000 ] - [ 0.0004253100000000, -0.0005649300000000, 0.0005936100000000 ] - [ -0.0017230700000000, 0.0000000000000000, -0.0000239700000000 ] - [ -0.0017364200000000, -0.0000132100000000, -0.0000177100000000 ] - [ -0.0017364200000000, 0.0000132100000000, -0.0000177100000000 ]- atom: 10 displacement: [ -0.0099999487347002, 0.0000000000000000, 0.0000320203586564 ] forces: - [ 0.0020566100000000, 0.0000000000000000, 0.0007145700000000 ] - [ 0.0019497200000000, -0.0002079700000000, 0.0001104100000000 ] - [ 0.0019497200000000, 0.0002079700000000, 0.0001104100000000 ] - [ -0.0042280500000000, 0.0000000000000000, 0.0014091700000000 ] - [ -0.0044650100000000, -0.0005501500000000, 0.0014051000000000 ] - [ -0.0044650100000000, 0.0005501500000000, 0.0014051000000000 ] - [ 0.0062098100000000, -0.0004623600000000, -0.0005238300000000 ] - [ 0.0038341700000000, 0.0000000000000000, -0.0012796100000000 ] - [ 0.0062098100000000, 0.0004623600000000, -0.0005238300000000 ] - [ 0.0656341200000000, 0.0000000000000000, 0.0061371300000000 ] - [ 0.0002584000000000, -0.0000991300000000, 0.0014259100000000 ] - [ 0.0002584000000000, 0.0000991300000000, 0.0014259100000000 ] - [ 0.0010566500000000, 0.0000094900000000, -0.0009750900000000 ] - [ 0.0009324100000000, 0.0000000000000000, -0.0010416500000000 ] - [ 0.0010566500000000, -0.0000094900000000, -0.0009750900000000 ] - [ 0.0014107100000000, 0.0000000000000000, -0.0003689600000000 ] - [ -0.0002219600000000, -0.0008043700000000, 0.0002291300000000 ] - [ -0.0002219600000000, 0.0008043700000000, 0.0002291300000000 ] - [ -0.0076269400000000, -0.0069764300000000, 0.0000709900000000 ] - [ 0.0007836800000000, 0.0000000000000000, 0.0003932000000000 ] - [ -0.0076269400000000, 0.0069764300000000, 0.0000709900000000 ] - [ -0.0018331800000000, -0.0015672700000000, -0.0027235800000000 ] - [ -0.0018519400000000, 0.0000000000000000, -0.0000848200000000 ] - [ -0.0018331800000000, 0.0015672700000000, -0.0027235800000000 ] - [ 0.0016051500000000, 0.0005961700000000, 0.0001966700000000 ] - [ 0.0021154300000000, 0.0000000000000000, 0.0007053400000000 ] - [ 0.0016051500000000, -0.0005961700000000, 0.0001966700000000 ] - [ -0.0082430200000000, 0.0043439500000000, 0.0019281100000000 ] - [ -0.0026314900000000, 0.0000000000000000, 0.0013398100000000 ] - [ -0.0082430200000000, -0.0043439500000000, 0.0019281100000000 ] - [ 0.0024347200000000, 0.0000000000000000, -0.0016035500000000 ] - [ 0.0024406000000000, 0.0000950700000000, -0.0016370900000000 ] - [ 0.0024406000000000, -0.0000950700000000, -0.0016370900000000 ] - [ -0.0031010800000000, 0.0000340800000000, 0.0003369300000000 ] - [ -0.0033818000000000, 0.0000000000000000, 0.0002510000000000 ] - [ -0.0031010800000000, -0.0000340800000000, 0.0003369300000000 ] - [ -0.0062392100000000, 0.0000000000000000, -0.0096874600000000 ] - [ 0.0029282800000000, 0.0005093400000000, -0.0007819600000000 ] - [ 0.0029282800000000, -0.0005093400000000, -0.0007819600000000 ] - [ -0.0011021900000000, 0.0005922200000000, -0.0000951700000000 ] - [ -0.0000680300000000, 0.0000000000000000, -0.0004212100000000 ] - [ -0.0011021900000000, -0.0005922200000000, -0.0000951700000000 ] - [ -0.0007787100000000, 0.0000000000000000, 0.0002721200000000 ] - [ -0.0011270300000000, 0.0007405100000000, 0.0003231300000000 ] - [ -0.0011270300000000, -0.0007405100000000, 0.0003231300000000 ] - [ -0.0027657400000000, 0.0000000000000000, -0.0007554200000000 ] - [ -0.0027263200000000, 0.0001481300000000, -0.0007496900000000 ] - [ -0.0027263200000000, -0.0001481300000000, -0.0007496900000000 ] - [ -0.0005444200000000, 0.0000000000000000, -0.0011115500000000 ] - [ -0.0007869200000000, -0.0002259400000000, -0.0005003300000000 ] - [ -0.0007869200000000, 0.0002259400000000, -0.0005003300000000 ] - [ 0.0005673100000000, -0.0000148100000000, 0.0002327900000000 ] - [ 0.0005471900000000, 0.0000000000000000, 0.0002295500000000 ] - [ 0.0005673100000000, 0.0000148100000000, 0.0002327900000000 ] - [ -0.0085099700000000, 0.0000000000000000, -0.0072630300000000 ] - [ -0.0020113500000000, 0.0015890900000000, -0.0001131900000000 ] - [ -0.0020113500000000, -0.0015890900000000, -0.0001131900000000 ] - [ -0.0240660800000000, 0.0000000000000000, 0.0198264900000000 ] - [ -0.0036161600000000, 0.0007669600000000, -0.0019371500000000 ] - [ -0.0036161600000000, -0.0007669600000000, -0.0019371500000000 ] - [ 0.0045668200000000, -0.0006646000000000, 0.0000849700000000 ] - [ 0.0024385900000000, 0.0000000000000000, 0.0009970900000000 ] - [ 0.0045668200000000, 0.0006646000000000, 0.0000849700000000 ] - [ 0.0014776600000000, 0.0000220300000000, 0.0008693400000000 ] - [ 0.0008737800000000, 0.0000000000000000, 0.0004295300000000 ] - [ 0.0014776600000000, -0.0000220300000000, 0.0008693400000000 ] - [ -0.0087810800000000, 0.0052928900000000, -0.0050108700000000 ] - [ -0.0019984200000000, 0.0000000000000000, -0.0003990900000000 ] - [ -0.0087810800000000, -0.0052928900000000, -0.0050108700000000 ] - [ 0.0006445000000000, 0.0000138900000000, -0.0000453600000000 ] - [ 0.0001273800000000, 0.0000000000000000, -0.0004741400000000 ] - [ 0.0006445000000000, -0.0000138900000000, -0.0000453600000000 ] - [ -0.0006197000000000, 0.0000649200000000, -0.0008225000000000 ] - [ -0.0011642100000000, 0.0000000000000000, -0.0005864800000000 ] - [ -0.0006197000000000, -0.0000649200000000, -0.0008225000000000 ] - [ 0.0045988100000000, 0.0000000000000000, 0.0011397900000000 ] - [ 0.0024898500000000, -0.0021614300000000, 0.0025710400000000 ] - [ 0.0024898500000000, 0.0021614300000000, 0.0025710400000000 ] - [ 0.0039832600000000, 0.0000000000000000, 0.0029369700000000 ] - [ 0.0006936900000000, -0.0006907500000000, 0.0002457500000000 ] - [ 0.0006936900000000, 0.0006907500000000, 0.0002457500000000 ] - [ 0.0017251600000000, 0.0000000000000000, 0.0000258600000000 ] - [ 0.0017395100000000, -0.0001058300000000, 0.0000202100000000 ] - [ 0.0017395100000000, 0.0001058300000000, 0.0000202100000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022117600000000, -0.0005951500000000, 0.0005726000000000 ] - [ 0.0025087200000000, 0.0004045200000000, 0.0006235900000000 ] - [ 0.0019262000000000, 0.0004026800000000, 0.0004984900000000 ] - [ -0.0031844300000000, -0.0006347800000000, 0.0014719800000000 ] - [ -0.0024263000000000, 0.0005908600000000, 0.0014663500000000 ] - [ -0.0039410400000000, 0.0005795900000000, 0.0014865500000000 ] - [ 0.0042471800000000, 0.0028394900000000, -0.0079883100000000 ] - [ 0.0031874500000000, 0.0013068700000000, -0.0014756800000000 ] - [ 0.0021378300000000, 0.0028475000000000, 0.0049883600000000 ] - [ -0.0014611100000000, -0.0632488000000000, 0.0011349500000000 ] - [ -0.0020593300000000, 0.0075407700000000, 0.0006608300000000 ] - [ -0.0018886900000000, 0.0074413700000000, 0.0008016600000000 ] - [ 0.0019695000000000, -0.0001771000000000, -0.0007380000000000 ] - [ 0.0019761500000000, 0.0003231400000000, -0.0007235100000000 ] - [ 0.0019861000000000, -0.0001805300000000, -0.0007197000000000 ] - [ -0.0000289500000000, -0.0012350800000000, -0.0003072400000000 ] - [ 0.0003086200000000, 0.0010244200000000, -0.0002903700000000 ] - [ -0.0003599200000000, 0.0010144000000000, -0.0003092700000000 ] - [ 0.0063199200000000, 0.0021528500000000, 0.0000995100000000 ] - [ 0.0000351100000000, 0.0010599900000000, 0.0003048100000000 ] - [ -0.0062505300000000, 0.0021997500000000, 0.0005000300000000 ] - [ -0.0006539500000000, 0.0007209300000000, 0.0019576800000000 ] - [ -0.0022114000000000, 0.0007787400000000, -0.0005695600000000 ] - [ -0.0037793500000000, 0.0007426500000000, -0.0030788400000000 ] - [ 0.0020293100000000, -0.0001191300000000, 0.0007118800000000 ] - [ 0.0022124000000000, 0.0002063300000000, 0.0005726600000000 ] - [ 0.0024079300000000, -0.0001186500000000, 0.0004094300000000 ] - [ -0.0065167100000000, 0.0010062600000000, 0.0019267300000000 ] - [ -0.0031874300000000, 0.0006953300000000, 0.0014714100000000 ] - [ 0.0001278200000000, 0.0010125100000000, 0.0010388400000000 ] - [ 0.0031849800000000, -0.0000684400000000, -0.0014719700000000 ] - [ 0.0031815200000000, 0.0000607400000000, -0.0014531200000000 ] - [ 0.0031883900000000, 0.0000523900000000, -0.0014995100000000 ] - [ -0.0019455600000000, -0.0000636600000000, 0.0007537700000000 ] - [ -0.0019773900000000, 0.0002410100000000, 0.0007212000000000 ] - [ -0.0020115400000000, -0.0000668000000000, 0.0007019000000000 ] - [ 0.0019725500000000, -0.0018064900000000, -0.0007300600000000 ] - [ 0.0014703700000000, 0.0001373000000000, -0.0009022900000000 ] - [ 0.0024995700000000, 0.0001552300000000, -0.0005462300000000 ] - [ -0.0000219300000000, -0.0001300800000000, -0.0003179700000000 ] - [ -0.0000322500000000, 0.0001627300000000, -0.0003060400000000 ] - [ -0.0000287800000000, -0.0001200300000000, -0.0002825100000000 ] - [ 0.0000332300000000, -0.0003339800000000, 0.0003055300000000 ] - [ -0.0002579700000000, 0.0001956500000000, 0.0003009000000000 ] - [ 0.0003056700000000, 0.0001829000000000, 0.0003017200000000 ] - [ -0.0022121700000000, -0.0001111600000000, -0.0005716400000000 ] - [ -0.0022345500000000, 0.0000560300000000, -0.0005311200000000 ] - [ -0.0022029700000000, 0.0000529500000000, -0.0005925900000000 ] - [ 0.0000017300000000, 0.0008541500000000, -0.0000054000000000 ] - [ 0.0002377400000000, -0.0004228700000000, 0.0001239500000000 ] - [ -0.0002394300000000, -0.0004244900000000, -0.0001255800000000 ] - [ -0.0000493200000000, 0.0000568800000000, -0.0000347900000000 ] - [ 0.0000004500000000, -0.0001088700000000, -0.0000002000000000 ] - [ 0.0000500500000000, 0.0000579300000000, 0.0000345400000000 ] - [ -0.0005729500000000, 0.0036206800000000, -0.0004149600000000 ] - [ -0.0011543900000000, -0.0014847500000000, -0.0011784500000000 ] - [ 0.0000188900000000, -0.0013751000000000, 0.0003278400000000 ] - [ -0.0021224900000000, 0.0036831400000000, -0.0009309800000000 ] - [ -0.0031004800000000, -0.0023750600000000, -0.0008768400000000 ] - [ -0.0009487400000000, -0.0023867300000000, -0.0011278200000000 ] - [ 0.0004739300000000, 0.0010341500000000, 0.0017940800000000 ] - [ 0.0020443200000000, -0.0010316200000000, 0.0010009200000000 ] - [ 0.0035764300000000, 0.0010387900000000, 0.0002154200000000 ] - [ -0.0005673400000000, 0.0008099600000000, -0.0001570100000000 ] - [ 0.0005880100000000, -0.0011879300000000, 0.0004303300000000 ] - [ 0.0017004300000000, 0.0006894400000000, 0.0010093900000000 ] - [ -0.0080031100000000, 0.0168553300000000, -0.0096958200000000 ] - [ 0.0000121300000000, -0.0028745200000000, 0.0000115500000000 ] - [ 0.0074916700000000, 0.0162168100000000, 0.0092136600000000 ] - [ -0.0004094400000000, 0.0001497100000000, -0.0003747700000000 ] - [ -0.0005878900000000, -0.0002018800000000, -0.0004302800000000 ] - [ -0.0007164600000000, 0.0000286500000000, -0.0004706800000000 ] - [ -0.0019750400000000, 0.0000106900000000, -0.0009755200000000 ] - [ -0.0020434400000000, -0.0000644400000000, -0.0009994900000000 ] - [ -0.0020623400000000, 0.0000159700000000, -0.0010323400000000 ] - [ 0.0020471200000000, 0.0016722900000000, 0.0010007800000000 ] - [ 0.0024413600000000, -0.0009629300000000, 0.0013986400000000 ] - [ 0.0015965700000000, -0.0009699000000000, 0.0006133500000000 ] - [ 0.0005915100000000, 0.0001880900000000, 0.0004334000000000 ] - [ 0.0007864300000000, -0.0002309000000000, 0.0005272000000000 ] - [ 0.0003385600000000, -0.0001077400000000, 0.0003161800000000 ] - [ 0.0000004200000000, 0.0001379400000000, 0.0000004800000000 ] - [ -0.0002243000000000, -0.0001046500000000, 0.0002412600000000 ] - [ 0.0002253800000000, 0.0000157300000000, -0.0002399200000000 ]- atom: 10 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ 0.0024091100000000, 0.0000000000000000, 0.0004263100000000 ] - [ 0.0026054600000000, 0.0001860500000000, 0.0004178900000000 ] - [ 0.0026054600000000, -0.0001860500000000, 0.0004178900000000 ] - [ -0.0030187000000000, 0.0000000000000000, 0.0014776700000000 ] - [ -0.0029528100000000, 0.0000911200000000, 0.0014413100000000 ] - [ -0.0029528100000000, -0.0000911200000000, 0.0014413100000000 ] - [ 0.0018437000000000, -0.0071276500000000, 0.0058213800000000 ] - [ 0.0029909900000000, 0.0000000000000000, -0.0022168200000000 ] - [ 0.0018437000000000, 0.0071276500000000, 0.0058213800000000 ] - [ 0.0068937500000000, 0.0000000000000000, -0.0736106200000000 ] - [ -0.0021851700000000, 0.0000411500000000, -0.0007535500000000 ] - [ -0.0021851700000000, -0.0000411500000000, -0.0007535500000000 ] - [ 0.0020202600000000, -0.0000065900000000, -0.0007154000000000 ] - [ 0.0020652500000000, 0.0000000000000000, -0.0008368100000000 ] - [ 0.0020202600000000, 0.0000065900000000, -0.0007154000000000 ] - [ 0.0016099200000000, 0.0000000000000000, -0.0009295000000000 ] - [ -0.0004331100000000, 0.0004208100000000, -0.0001796000000000 ] - [ -0.0004331100000000, -0.0004208100000000, -0.0001796000000000 ] - [ 0.0006460300000000, -0.0007607300000000, -0.0023980400000000 ] - [ -0.0001927300000000, 0.0000000000000000, 0.0003679800000000 ] - [ 0.0006460300000000, 0.0007607300000000, -0.0023980400000000 ] - [ -0.0003663900000000, 0.0028776100000000, 0.0034330600000000 ] - [ -0.0023607700000000, 0.0000000000000000, -0.0008646800000000 ] - [ -0.0003663900000000, -0.0028776100000000, 0.0034330600000000 ] - [ 0.0024086300000000, -0.0003000700000000, 0.0010327800000000 ] - [ 0.0022820400000000, 0.0000000000000000, 0.0005823100000000 ] - [ 0.0024086300000000, 0.0003000700000000, 0.0010327800000000 ] - [ -0.0055917400000000, 0.0018387300000000, 0.0002002600000000 ] - [ -0.0031561200000000, 0.0000000000000000, 0.0013773300000000 ] - [ -0.0055917400000000, -0.0018387300000000, 0.0002002600000000 ] - [ 0.0033651600000000, 0.0000000000000000, -0.0014516800000000 ] - [ 0.0033892600000000, -0.0000736600000000, -0.0014596900000000 ] - [ 0.0033892600000000, 0.0000736600000000, -0.0014596900000000 ] - [ -0.0018379300000000, -0.0000168100000000, 0.0007264500000000 ] - [ -0.0018203000000000, 0.0000000000000000, 0.0006835900000000 ] - [ -0.0018379300000000, 0.0000168100000000, 0.0007264500000000 ] - [ 0.0089048500000000, 0.0000000000000000, 0.0039122000000000 ] - [ 0.0022343500000000, -0.0000657800000000, -0.0011938000000000 ] - [ 0.0022343500000000, 0.0000657800000000, -0.0011938000000000 ] - [ 0.0006287200000000, -0.0004411700000000, -0.0006476700000000 ] - [ 0.0000291400000000, 0.0000000000000000, -0.0003426700000000 ] - [ 0.0006287200000000, 0.0004411700000000, -0.0006476700000000 ] - [ -0.0000899600000000, 0.0000000000000000, 0.0002960900000000 ] - [ -0.0003293800000000, 0.0000480100000000, 0.0002382200000000 ] - [ -0.0003293800000000, -0.0000480100000000, 0.0002382200000000 ] - [ -0.0020155300000000, 0.0000000000000000, -0.0005088000000000 ] - [ -0.0020590200000000, -0.0000475700000000, -0.0004725600000000 ] - [ -0.0020590200000000, 0.0000475700000000, -0.0004725600000000 ] - [ 0.0006350600000000, 0.0000000000000000, -0.0018758800000000 ] - [ 0.0000143900000000, 0.0000647900000000, -0.0006249000000000 ] - [ 0.0000143900000000, -0.0000647900000000, -0.0006249000000000 ] - [ -0.0001260900000000, 0.0000085500000000, -0.0000519000000000 ] - [ -0.0001404800000000, 0.0000000000000000, -0.0000681800000000 ] - [ -0.0001260900000000, -0.0000085500000000, -0.0000519000000000 ] - [ 0.0007993300000000, 0.0000000000000000, 0.0022210300000000 ] - [ -0.0009582400000000, -0.0006422400000000, 0.0004932100000000 ] - [ -0.0009582400000000, 0.0006422400000000, 0.0004932100000000 ] - [ -0.0275927700000000, 0.0000000000000000, 0.0342648800000000 ] - [ -0.0001139200000000, 0.0018316800000000, 0.0013555200000000 ] - [ -0.0001139200000000, -0.0018316800000000, 0.0013555200000000 ] - [ 0.0015335500000000, 0.0002411900000000, 0.0011174600000000 ] - [ 0.0019088600000000, 0.0000000000000000, 0.0009911100000000 ] - [ 0.0015335500000000, -0.0002411900000000, 0.0011174600000000 ] - [ -0.0007034000000000, 0.0003638400000000, -0.0005267100000000 ] - [ 0.0004769300000000, 0.0000000000000000, 0.0002445100000000 ] - [ -0.0007034000000000, -0.0003638400000000, -0.0005267100000000 ] - [ 0.0051896400000000, -0.0080595800000000, 0.0091805500000000 ] - [ 0.0001205900000000, 0.0000000000000000, 0.0006600300000000 ] - [ 0.0051896400000000, 0.0080595800000000, 0.0091805500000000 ] - [ -0.0007673900000000, 0.0001100200000000, -0.0007823700000000 ] - [ -0.0006982600000000, 0.0000000000000000, -0.0007127400000000 ] - [ -0.0007673900000000, -0.0001100200000000, -0.0007823700000000 ] - [ -0.0024161500000000, -0.0000551400000000, -0.0008341800000000 ] - [ -0.0022059600000000, 0.0000000000000000, -0.0008276400000000 ] - [ -0.0024161500000000, 0.0000551400000000, -0.0008341800000000 ] - [ 0.0022623900000000, 0.0000000000000000, 0.0029783400000000 ] - [ 0.0021988700000000, -0.0008166700000000, 0.0021224300000000 ] - [ 0.0021988700000000, 0.0008166700000000, 0.0021224300000000 ] - [ -0.0013833200000000, 0.0000000000000000, -0.0012807800000000 ] - [ 0.0004925800000000, 0.0001330900000000, 0.0003985100000000 ] - [ 0.0004925800000000, -0.0001330900000000, 0.0003985100000000 ] - [ -0.0002755400000000, 0.0000000000000000, 0.0000748500000000 ] - [ -0.0002661600000000, -0.0000307000000000, 0.0001456300000000 ] - [ -0.0002661600000000, 0.0000307000000000, 0.0001456300000000 ]- atom: 10 displacement: [ 0.0021583088545158, 0.0000000000000000, -0.0097643075990322 ] forces: - [ 0.0019887700000000, 0.0000000000000000, 0.0007167600000000 ] - [ 0.0018148900000000, -0.0001818900000000, 0.0007089300000000 ] - [ 0.0018148900000000, 0.0001818900000000, 0.0007089300000000 ] - [ -0.0033573800000000, 0.0000000000000000, 0.0014407600000000 ] - [ -0.0034239800000000, -0.0000833900000000, 0.0014859400000000 ] - [ -0.0034239800000000, 0.0000833900000000, 0.0014859400000000 ] - [ 0.0045507700000000, 0.0072094700000000, -0.0088473700000000 ] - [ 0.0033858700000000, 0.0000000000000000, -0.0006990900000000 ] - [ 0.0045507700000000, -0.0072094700000000, -0.0088473700000000 ] - [ -0.0122160100000000, 0.0000000000000000, 0.0766111200000000 ] - [ -0.0017643200000000, -0.0000596700000000, 0.0021938400000000 ] - [ -0.0017643200000000, 0.0000596700000000, 0.0021938400000000 ] - [ 0.0019237500000000, 0.0000079000000000, -0.0007300700000000 ] - [ 0.0018798400000000, 0.0000000000000000, -0.0005966300000000 ] - [ 0.0019237500000000, -0.0000079000000000, -0.0007300700000000 ] - [ -0.0017192400000000, 0.0000000000000000, 0.0003306500000000 ] - [ 0.0003802600000000, -0.0004014200000000, -0.0004147200000000 ] - [ 0.0003802600000000, 0.0004014200000000, -0.0004147200000000 ] - [ -0.0005988300000000, 0.0007324400000000, 0.0029767100000000 ] - [ 0.0002624000000000, 0.0000000000000000, 0.0002428600000000 ] - [ -0.0005988300000000, -0.0007324400000000, 0.0029767100000000 ] - [ -0.0040315200000000, -0.0028384400000000, -0.0045176300000000 ] - [ -0.0020400900000000, 0.0000000000000000, -0.0002902200000000 ] - [ -0.0040315200000000, 0.0028384400000000, -0.0045176300000000 ] - [ 0.0020068500000000, 0.0002991400000000, 0.0000942400000000 ] - [ 0.0021180700000000, 0.0000000000000000, 0.0005683000000000 ] - [ 0.0020068500000000, -0.0002991400000000, 0.0000942400000000 ] - [ -0.0007570400000000, -0.0018608700000000, 0.0027042700000000 ] - [ -0.0032225100000000, 0.0000000000000000, 0.0015403900000000 ] - [ -0.0007570400000000, 0.0018608700000000, 0.0027042700000000 ] - [ 0.0030138000000000, 0.0000000000000000, -0.0014651000000000 ] - [ 0.0029901800000000, 0.0000821100000000, -0.0014664600000000 ] - [ 0.0029901800000000, -0.0000821100000000, -0.0014664600000000 ] - [ -0.0021030500000000, 0.0000196100000000, 0.0007198500000000 ] - [ -0.0021183500000000, 0.0000000000000000, 0.0007519300000000 ] - [ -0.0021030500000000, -0.0000196100000000, 0.0007198500000000 ] - [ -0.0050030100000000, 0.0000000000000000, -0.0053466200000000 ] - [ 0.0017092400000000, 0.0000597000000000, -0.0002525400000000 ] - [ 0.0017092400000000, -0.0000597000000000, -0.0002525400000000 ] - [ -0.0006852900000000, 0.0004303500000000, 0.0000494600000000 ] - [ -0.0001017300000000, 0.0000000000000000, -0.0002644600000000 ] - [ -0.0006852900000000, -0.0004303500000000, 0.0000494600000000 ] - [ 0.0001667400000000, 0.0000000000000000, 0.0003123900000000 ] - [ 0.0003860300000000, -0.0000375900000000, 0.0003596800000000 ] - [ 0.0003860300000000, 0.0000375900000000, 0.0003596800000000 ] - [ -0.0023837800000000, 0.0000000000000000, -0.0006421000000000 ] - [ -0.0023529200000000, 0.0000494400000000, -0.0006572500000000 ] - [ -0.0023529200000000, -0.0000494400000000, -0.0006572500000000 ] - [ -0.0006256000000000, 0.0000000000000000, 0.0018717300000000 ] - [ -0.0000095800000000, -0.0000649600000000, 0.0006271700000000 ] - [ -0.0000095800000000, 0.0000649600000000, 0.0006271700000000 ] - [ 0.0001249900000000, -0.0000092100000000, 0.0000517600000000 ] - [ 0.0001390600000000, 0.0000000000000000, 0.0000678900000000 ] - [ 0.0001249900000000, 0.0000092100000000, 0.0000517600000000 ] - [ -0.0018469000000000, 0.0000000000000000, -0.0030592700000000 ] - [ -0.0001731900000000, 0.0005159500000000, -0.0013214200000000 ] - [ -0.0001731900000000, -0.0005159500000000, -0.0013214200000000 ] - [ 0.0249316100000000, 0.0000000000000000, -0.0376072200000000 ] - [ -0.0039130000000000, -0.0018255000000000, -0.0033704900000000 ] - [ -0.0039130000000000, 0.0018255000000000, -0.0033704900000000 ] - [ 0.0024961400000000, -0.0002436200000000, 0.0008816600000000 ] - [ 0.0021683700000000, 0.0000000000000000, 0.0009996100000000 ] - [ 0.0024961400000000, 0.0002436200000000, 0.0008816600000000 ] - [ 0.0018153300000000, -0.0002361000000000, 0.0013586700000000 ] - [ 0.0006921100000000, 0.0000000000000000, 0.0006127000000000 ] - [ 0.0018153300000000, 0.0002361000000000, 0.0013586700000000 ] - [ -0.0052680700000000, 0.0083126500000000, -0.0091733400000000 ] - [ -0.0001194300000000, 0.0000000000000000, -0.0006647600000000 ] - [ -0.0052680700000000, -0.0083126500000000, -0.0091733400000000 ] - [ -0.0003598700000000, 0.0000117500000000, -0.0000615900000000 ] - [ -0.0004766100000000, 0.0000000000000000, -0.0001448500000000 ] - [ -0.0003598700000000, -0.0000117500000000, -0.0000615900000000 ] - [ -0.0016177700000000, 0.0000503600000000, -0.0011708400000000 ] - [ -0.0018757600000000, 0.0000000000000000, -0.0011687700000000 ] - [ -0.0016177700000000, -0.0000503600000000, -0.0011708400000000 ] - [ 0.0018026800000000, 0.0000000000000000, -0.0009900600000000 ] - [ 0.0018297500000000, 0.0008280500000000, -0.0001245900000000 ] - [ 0.0018297500000000, -0.0008280500000000, -0.0001245900000000 ] - [ 0.0025540600000000, 0.0000000000000000, 0.0021421800000000 ] - [ 0.0006315200000000, -0.0002528800000000, 0.0004454100000000 ] - [ 0.0006315200000000, 0.0002528800000000, 0.0004454100000000 ] - [ 0.0002730600000000, 0.0000000000000000, -0.0000758300000000 ] - [ 0.0002637100000000, -0.0000885100000000, -0.0001463900000000 ] - [ 0.0002637100000000, 0.0000885100000000, -0.0001463900000000 ]- atom: 16 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0045418900000000, 0.0000000000000000, -0.0080705600000000 ] - [ 0.0015366200000000, -0.0001075700000000, 0.0002655600000000 ] - [ 0.0015366200000000, 0.0001075700000000, 0.0002655600000000 ] - [ -0.0019107000000000, 0.0000000000000000, 0.0031102300000000 ] - [ -0.0037085800000000, 0.0005490800000000, 0.0018226500000000 ] - [ -0.0037085800000000, -0.0005490800000000, 0.0018226500000000 ] - [ 0.0075145700000000, -0.0030002500000000, -0.0022755900000000 ] - [ 0.0028337200000000, 0.0000000000000000, -0.0016176500000000 ] - [ 0.0075145700000000, 0.0030002500000000, -0.0022755900000000 ] - [ -0.0034248800000000, 0.0000000000000000, 0.0021017100000000 ] - [ -0.0017868700000000, -0.0003344100000000, 0.0003567700000000 ] - [ -0.0017868700000000, 0.0003344100000000, 0.0003567700000000 ] - [ 0.0097259900000000, 0.0063213300000000, 0.0016331300000000 ] - [ 0.0012229100000000, 0.0000000000000000, -0.0011222900000000 ] - [ 0.0097259900000000, -0.0063213300000000, 0.0016331300000000 ] - [ -0.0973865500000000, 0.0000000000000000, 0.0232135700000000 ] - [ -0.0014628900000000, -0.0001479100000000, 0.0000694000000000 ] - [ -0.0014628900000000, 0.0001479100000000, 0.0000694000000000 ] - [ -0.0009484100000000, -0.0033807700000000, -0.0034975300000000 ] - [ -0.0004921400000000, 0.0000000000000000, 0.0005981300000000 ] - [ -0.0009484100000000, 0.0033807700000000, -0.0034975300000000 ] - [ -0.0030902900000000, -0.0002129500000000, 0.0000108200000000 ] - [ -0.0026497000000000, 0.0000000000000000, -0.0006715400000000 ] - [ -0.0030902900000000, 0.0002129500000000, 0.0000108200000000 ] - [ 0.0026554400000000, 0.0000198900000000, 0.0007395900000000 ] - [ 0.0025995000000000, 0.0000000000000000, 0.0007564200000000 ] - [ 0.0026554400000000, -0.0000198900000000, 0.0007395900000000 ] - [ -0.0028518900000000, 0.0000171100000000, 0.0015275200000000 ] - [ -0.0028134000000000, 0.0000000000000000, 0.0014322900000000 ] - [ -0.0028518900000000, -0.0000171100000000, 0.0015275200000000 ] - [ 0.0035750400000000, 0.0000000000000000, -0.0013685200000000 ] - [ 0.0042669300000000, 0.0006225200000000, -0.0014999500000000 ] - [ 0.0042669300000000, -0.0006225200000000, -0.0014999500000000 ] - [ -0.0009039000000000, -0.0000036700000000, 0.0016409800000000 ] - [ -0.0019460200000000, 0.0000000000000000, 0.0007955800000000 ] - [ -0.0009039000000000, 0.0000036700000000, 0.0016409800000000 ] - [ 0.0027909600000000, 0.0000000000000000, -0.0006735300000000 ] - [ 0.0031270900000000, -0.0002826400000000, -0.0008396700000000 ] - [ 0.0031270900000000, 0.0002826400000000, -0.0008396700000000 ] - [ 0.0004732900000000, 0.0000595300000000, -0.0002897500000000 ] - [ 0.0007657300000000, 0.0000000000000000, -0.0002663100000000 ] - [ 0.0004732900000000, -0.0000595300000000, -0.0002897500000000 ] - [ 0.0006451600000000, 0.0000000000000000, 0.0002211800000000 ] - [ 0.0004555800000000, 0.0001106200000000, 0.0003135600000000 ] - [ 0.0004555800000000, -0.0001106200000000, 0.0003135600000000 ] - [ -0.0017341300000000, 0.0000000000000000, -0.0002537700000000 ] - [ -0.0018564700000000, 0.0000848300000000, -0.0004454600000000 ] - [ -0.0018564700000000, -0.0000848300000000, -0.0004454600000000 ] - [ -0.0002578100000000, 0.0000000000000000, -0.0005389500000000 ] - [ -0.0001540500000000, 0.0001506800000000, -0.0003270700000000 ] - [ -0.0001540500000000, -0.0001506800000000, -0.0003270700000000 ] - [ -0.0003056500000000, -0.0003157700000000, -0.0000429100000000 ] - [ 0.0000997700000000, 0.0000000000000000, 0.0000423200000000 ] - [ -0.0003056500000000, 0.0003157700000000, -0.0000429100000000 ] - [ 0.0020383700000000, 0.0000000000000000, 0.0012804100000000 ] - [ -0.0004058500000000, 0.0011213300000000, 0.0003931200000000 ] - [ -0.0004058500000000, -0.0011213300000000, 0.0003931200000000 ] - [ 0.0589210500000000, 0.0000000000000000, -0.0142661800000000 ] - [ -0.0004896200000000, 0.0015767300000000, -0.0001859600000000 ] - [ -0.0004896200000000, -0.0015767300000000, -0.0001859600000000 ] - [ 0.0054508200000000, -0.0006540800000000, 0.0014953400000000 ] - [ 0.0032000400000000, 0.0000000000000000, 0.0013722600000000 ] - [ 0.0054508200000000, 0.0006540800000000, 0.0014953400000000 ] - [ 0.0047611300000000, 0.0012271100000000, -0.0028574200000000 ] - [ 0.0012749800000000, 0.0000000000000000, 0.0004884800000000 ] - [ 0.0047611300000000, -0.0012271100000000, -0.0028574200000000 ] - [ -0.0014930600000000, -0.0002603800000000, 0.0015547000000000 ] - [ -0.0004596400000000, 0.0000000000000000, 0.0000626600000000 ] - [ -0.0014930600000000, 0.0002603800000000, 0.0015547000000000 ] - [ -0.0014411400000000, -0.0000483500000000, -0.0009334600000000 ] - [ -0.0009876300000000, 0.0000000000000000, -0.0005503000000000 ] - [ -0.0014411400000000, 0.0000483500000000, -0.0009334600000000 ] - [ -0.0029856400000000, 0.0000397600000000, -0.0010899600000000 ] - [ -0.0027675200000000, 0.0000000000000000, -0.0015923600000000 ] - [ -0.0029856400000000, -0.0000397600000000, -0.0010899600000000 ] - [ 0.0011920600000000, 0.0000000000000000, 0.0010847900000000 ] - [ 0.0011914300000000, -0.0000735700000000, 0.0011169800000000 ] - [ 0.0011914300000000, 0.0000735700000000, 0.0011169800000000 ] - [ -0.0001391700000000, 0.0000000000000000, 0.0000649500000000 ] - [ -0.0001161700000000, -0.0000780900000000, 0.0000882200000000 ] - [ -0.0001161700000000, 0.0000780900000000, 0.0000882200000000 ] - [ -0.0016017600000000, 0.0000000000000000, -0.0002044400000000 ] - [ -0.0007234500000000, -0.0023563900000000, -0.0014579100000000 ] - [ -0.0007234500000000, 0.0023563900000000, -0.0014579100000000 ]- atom: 16 displacement: [ -0.0099999487347002, 0.0000000000000000, 0.0000320203586564 ] forces: - [ -0.0001588000000000, 0.0000000000000000, 0.0091948400000000 ] - [ 0.0028805000000000, 0.0001066300000000, 0.0008707400000000 ] - [ 0.0028805000000000, -0.0001066300000000, 0.0008707400000000 ] - [ -0.0044665300000000, 0.0000000000000000, -0.0001826200000000 ] - [ -0.0026713400000000, -0.0005464100000000, 0.0011060500000000 ] - [ -0.0026713400000000, 0.0005464100000000, 0.0011060500000000 ] - [ -0.0012116400000000, 0.0030579600000000, -0.0006684000000000 ] - [ 0.0035480300000000, 0.0000000000000000, -0.0013010900000000 ] - [ -0.0012116400000000, -0.0030579600000000, -0.0006684000000000 ] - [ -0.0005216100000000, 0.0000000000000000, -0.0006828900000000 ] - [ -0.0021624600000000, 0.0003340800000000, 0.0010951100000000 ] - [ -0.0021624600000000, -0.0003340800000000, 0.0010951100000000 ] - [ -0.0057113200000000, -0.0062512400000000, -0.0030592300000000 ] - [ 0.0027190300000000, 0.0000000000000000, -0.0003120400000000 ] - [ -0.0057113200000000, 0.0062512400000000, -0.0030592300000000 ] - [ 0.1000111400000000, 0.0000000000000000, -0.0247582000000000 ] - [ 0.0014180900000000, 0.0001417800000000, -0.0006740500000000 ] - [ 0.0014180900000000, -0.0001417800000000, -0.0006740500000000 ] - [ 0.0010193900000000, 0.0034063700000000, 0.0041264700000000 ] - [ 0.0005719300000000, 0.0000000000000000, 0.0000038700000000 ] - [ 0.0010193900000000, -0.0034063700000000, 0.0041264700000000 ] - [ -0.0013099800000000, 0.0002015600000000, -0.0011244300000000 ] - [ -0.0017472100000000, 0.0000000000000000, -0.0004763500000000 ] - [ -0.0013099800000000, -0.0002015600000000, -0.0011244300000000 ] - [ 0.0017551000000000, -0.0000222400000000, 0.0003885700000000 ] - [ 0.0017991500000000, 0.0000000000000000, 0.0003928900000000 ] - [ 0.0017551000000000, 0.0000222400000000, 0.0003885700000000 ] - [ -0.0035270500000000, -0.0000238900000000, 0.0014017500000000 ] - [ -0.0035646500000000, 0.0000000000000000, 0.0014885600000000 ] - [ -0.0035270500000000, 0.0000238900000000, 0.0014017500000000 ] - [ 0.0027913900000000, 0.0000000000000000, -0.0015535500000000 ] - [ 0.0021115100000000, -0.0006134200000000, -0.0014332200000000 ] - [ 0.0021115100000000, 0.0006134200000000, -0.0014332200000000 ] - [ -0.0030479200000000, 0.0000029800000000, -0.0001937900000000 ] - [ -0.0020059600000000, 0.0000000000000000, 0.0006350900000000 ] - [ -0.0030479200000000, -0.0000029800000000, -0.0001937900000000 ] - [ 0.0011501900000000, 0.0000000000000000, -0.0007602800000000 ] - [ 0.0008162700000000, 0.0002811300000000, -0.0006058100000000 ] - [ 0.0008162700000000, -0.0002811300000000, -0.0006058100000000 ] - [ -0.0005340000000000, -0.0000713300000000, -0.0003109000000000 ] - [ -0.0008423600000000, 0.0000000000000000, -0.0003445000000000 ] - [ -0.0005340000000000, 0.0000713300000000, -0.0003109000000000 ] - [ -0.0005722900000000, 0.0000000000000000, 0.0003876400000000 ] - [ -0.0004020700000000, -0.0000987000000000, 0.0002867200000000 ] - [ -0.0004020700000000, 0.0000987000000000, 0.0002867200000000 ] - [ -0.0026694900000000, 0.0000000000000000, -0.0008954900000000 ] - [ -0.0025589300000000, -0.0000826500000000, -0.0006847200000000 ] - [ -0.0025589300000000, 0.0000826500000000, -0.0006847200000000 ] - [ 0.0002578900000000, 0.0000000000000000, 0.0005430500000000 ] - [ 0.0001525000000000, -0.0001505100000000, 0.0003295600000000 ] - [ 0.0001525000000000, 0.0001505100000000, 0.0003295600000000 ] - [ 0.0003086300000000, 0.0003175000000000, 0.0000435800000000 ] - [ -0.0000991600000000, 0.0000000000000000, -0.0000413600000000 ] - [ 0.0003086300000000, -0.0003175000000000, 0.0000435800000000 ] - [ -0.0032225900000000, 0.0000000000000000, -0.0021614400000000 ] - [ -0.0007146300000000, -0.0012520400000000, -0.0012495400000000 ] - [ -0.0007146300000000, 0.0012520400000000, -0.0012495400000000 ] - [ -0.0656645900000000, 0.0000000000000000, 0.0132112800000000 ] - [ -0.0035601100000000, -0.0015870300000000, -0.0018246200000000 ] - [ -0.0035601100000000, 0.0015870300000000, -0.0018246200000000 ] - [ -0.0014280100000000, 0.0007068700000000, 0.0005681500000000 ] - [ 0.0008808900000000, 0.0000000000000000, 0.0006298500000000 ] - [ -0.0014280100000000, -0.0007068700000000, 0.0005681500000000 ] - [ -0.0036642300000000, -0.0010036200000000, 0.0036304200000000 ] - [ -0.0000962700000000, 0.0000000000000000, 0.0003636300000000 ] - [ -0.0036642300000000, 0.0010036200000000, 0.0036304200000000 ] - [ 0.0014999800000000, 0.0003797400000000, -0.0015626200000000 ] - [ 0.0004591800000000, 0.0000000000000000, -0.0000628600000000 ] - [ 0.0014999800000000, -0.0003797400000000, -0.0015626200000000 ] - [ 0.0003182800000000, 0.0001690600000000, 0.0000911300000000 ] - [ -0.0001843600000000, 0.0000000000000000, -0.0003064700000000 ] - [ 0.0003182800000000, -0.0001690600000000, 0.0000911300000000 ] - [ -0.0010438200000000, -0.0000415900000000, -0.0009143700000000 ] - [ -0.0013104500000000, 0.0000000000000000, -0.0004060800000000 ] - [ -0.0010438200000000, 0.0000415900000000, -0.0009143700000000 ] - [ 0.0028929700000000, 0.0000000000000000, 0.0009125900000000 ] - [ 0.0028443800000000, 0.0000785200000000, 0.0008890800000000 ] - [ 0.0028443800000000, -0.0000785200000000, 0.0008890800000000 ] - [ 0.0013169200000000, 0.0000000000000000, 0.0007962000000000 ] - [ 0.0012434100000000, -0.0000429000000000, 0.0007569400000000 ] - [ 0.0012434100000000, 0.0000429000000000, 0.0007569400000000 ] - [ 0.0016246500000000, 0.0000000000000000, 0.0002149500000000 ] - [ 0.0007309600000000, 0.0022372100000000, 0.0014568300000000 ] - [ 0.0007309600000000, -0.0022372100000000, 0.0014568300000000 ]- atom: 16 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021886800000000, -0.0036344100000000, 0.0005789500000000 ] - [ 0.0024837200000000, 0.0003616800000000, 0.0010632900000000 ] - [ 0.0019146000000000, 0.0003771300000000, 0.0000770100000000 ] - [ -0.0032024700000000, -0.0014692800000000, 0.0014440300000000 ] - [ -0.0026541600000000, 0.0009960500000000, 0.0018044400000000 ] - [ -0.0037277300000000, 0.0009903400000000, 0.0011123000000000 ] - [ -0.0000850700000000, 0.0011427000000000, -0.0013587500000000 ] - [ 0.0031898000000000, 0.0011866100000000, -0.0014549000000000 ] - [ 0.0064654700000000, 0.0011554600000000, -0.0015645400000000 ] - [ -0.0019727100000000, -0.0012355100000000, 0.0007183400000000 ] - [ -0.0027859300000000, 0.0010179500000000, 0.0001172400000000 ] - [ -0.0011570300000000, 0.0010210300000000, 0.0013198000000000 ] - [ 0.0090315400000000, 0.0021753000000000, 0.0000570700000000 ] - [ 0.0019730100000000, 0.0010601500000000, -0.0007133100000000 ] - [ -0.0050297200000000, 0.0021774500000000, -0.0015218400000000 ] - [ -0.0002888700000000, -0.0448773800000000, 0.0001064900000000 ] - [ 0.0001176100000000, 0.0078426000000000, 0.0004678000000000 ] - [ -0.0001777900000000, 0.0077386300000000, -0.0010511100000000 ] - [ -0.0033643400000000, 0.0054803900000000, 0.0078310200000000 ] - [ 0.0000380100000000, 0.0023328200000000, 0.0003053300000000 ] - [ 0.0033743600000000, 0.0054908100000000, -0.0071778700000000 ] - [ -0.0029540700000000, 0.0006681600000000, -0.0027262000000000 ] - [ -0.0021952400000000, 0.0008882200000000, -0.0005781600000000 ] - [ -0.0014659900000000, 0.0006759900000000, 0.0015880000000000 ] - [ 0.0021279100000000, -0.0000779000000000, 0.0005083500000000 ] - [ 0.0021941400000000, 0.0001599600000000, 0.0005762400000000 ] - [ 0.0022731600000000, -0.0000760200000000, 0.0006226100000000 ] - [ -0.0032161200000000, -0.0001831000000000, 0.0013791900000000 ] - [ -0.0031921700000000, 0.0003667400000000, 0.0014537200000000 ] - [ -0.0031671700000000, -0.0001744200000000, 0.0015374700000000 ] - [ 0.0031924700000000, -0.0005748600000000, -0.0014530200000000 ] - [ 0.0037195600000000, 0.0004594600000000, -0.0014115600000000 ] - [ 0.0026636300000000, 0.0004518000000000, -0.0015052400000000 ] - [ -0.0013734000000000, -0.0001240400000000, 0.0012979200000000 ] - [ -0.0019682800000000, 0.0001627700000000, 0.0007138900000000 ] - [ -0.0025675600000000, -0.0001261800000000, 0.0001406300000000 ] - [ 0.0019681300000000, -0.0003342900000000, -0.0007140600000000 ] - [ 0.0012361900000000, 0.0001876700000000, -0.0008395300000000 ] - [ 0.0027008100000000, 0.0001909000000000, -0.0006031900000000 ] - [ -0.0000953300000000, -0.0001368500000000, -0.0002610600000000 ] - [ -0.0000390700000000, 0.0003967700000000, -0.0003026900000000 ] - [ 0.0000356900000000, -0.0001254700000000, -0.0003346300000000 ] - [ 0.0000378800000000, -0.0002320200000000, 0.0003037400000000 ] - [ 0.0001338600000000, 0.0001382300000000, 0.0002706000000000 ] - [ -0.0000751200000000, 0.0001266200000000, 0.0003259800000000 ] - [ -0.0021952500000000, -0.0001893900000000, -0.0005774300000000 ] - [ -0.0021439400000000, 0.0000859600000000, -0.0005092000000000 ] - [ -0.0022576700000000, 0.0000842500000000, -0.0006235800000000 ] - [ 0.0000001100000000, 0.0005500600000000, -0.0000010000000000 ] - [ 0.0002597800000000, -0.0002758000000000, 0.0001342300000000 ] - [ -0.0002586000000000, -0.0002770800000000, -0.0001351000000000 ] - [ -0.0001325000000000, 0.0001234500000000, 0.0001263700000000 ] - [ -0.0000001800000000, -0.0002255700000000, 0.0000001600000000 ] - [ 0.0001322200000000, 0.0001226200000000, -0.0001236200000000 ] - [ -0.0005899100000000, 0.0050619200000000, -0.0004289700000000 ] - [ -0.0003519200000000, -0.0043508300000000, -0.0014626300000000 ] - [ -0.0007778300000000, -0.0042271100000000, 0.0006186700000000 ] - [ -0.0019623400000000, 0.0038836700000000, -0.0010276500000000 ] - [ -0.0007361600000000, -0.0019139300000000, -0.0011597900000000 ] - [ -0.0032782000000000, -0.0019270600000000, -0.0008377100000000 ] - [ -0.0008746300000000, -0.0012809800000000, -0.0014709800000000 ] - [ 0.0020304400000000, -0.0025306900000000, 0.0009858000000000 ] - [ 0.0049185000000000, -0.0013313400000000, 0.0035088300000000 ] - [ -0.0002539500000000, 0.0094092500000000, -0.0070781200000000 ] - [ 0.0005769500000000, -0.0032390500000000, 0.0004396500000000 ] - [ 0.0015900800000000, 0.0089153300000000, 0.0074741000000000 ] - [ 0.0009082600000000, 0.0008616200000000, -0.0009313900000000 ] - [ 0.0000017800000000, -0.0015143300000000, 0.0000008500000000 ] - [ -0.0009101900000000, 0.0007401400000000, 0.0009362400000000 ] - [ -0.0008112700000000, 0.0001252200000000, -0.0006046200000000 ] - [ -0.0005863100000000, -0.0001560800000000, -0.0004293100000000 ] - [ -0.0003110000000000, 0.0000036200000000, -0.0002396100000000 ] - [ -0.0022611300000000, 0.0002267400000000, -0.0009172900000000 ] - [ -0.0020379700000000, -0.0004887600000000, -0.0009956600000000 ] - [ -0.0017675700000000, 0.0002334900000000, -0.0010843700000000 ] - [ 0.0020381200000000, 0.0001450700000000, 0.0009959200000000 ] - [ 0.0021418400000000, -0.0000588900000000, 0.0008027600000000 ] - [ 0.0018865000000000, -0.0000643200000000, 0.0011973800000000 ] - [ 0.0005863900000000, 0.0001251800000000, 0.0004298900000000 ] - [ 0.0007517800000000, -0.0001174100000000, 0.0005625800000000 ] - [ 0.0003723400000000, 0.0000037800000000, 0.0002822800000000 ] - [ -0.0000008500000000, 0.0026545100000000, -0.0000073300000000 ] - [ -0.0006514100000000, -0.0016698200000000, -0.0005832800000000 ] - [ 0.0006507700000000, -0.0015561200000000, 0.0005830800000000 ]- atom: 16 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ -0.0041677600000000, 0.0000000000000000, 0.0100627600000000 ] - [ 0.0022662700000000, 0.0000187900000000, 0.0008336700000000 ] - [ 0.0022662700000000, -0.0000187900000000, 0.0008336700000000 ] - [ -0.0008485200000000, 0.0000000000000000, 0.0041913500000000 ] - [ -0.0026347400000000, 0.0004485900000000, 0.0012546200000000 ] - [ -0.0026347400000000, -0.0004485900000000, 0.0012546200000000 ] - [ 0.0025442900000000, 0.0000885900000000, -0.0017238800000000 ] - [ 0.0032486400000000, 0.0000000000000000, -0.0014450500000000 ] - [ 0.0025442900000000, -0.0000885900000000, -0.0017238800000000 ] - [ -0.0016216200000000, 0.0000000000000000, -0.0001939000000000 ] - [ -0.0025443000000000, 0.0000643600000000, 0.0008011200000000 ] - [ -0.0025443000000000, -0.0000643600000000, 0.0008011200000000 ] - [ 0.0005141100000000, -0.0015533200000000, -0.0038686500000000 ] - [ 0.0020459600000000, 0.0000000000000000, -0.0005913000000000 ] - [ 0.0005141100000000, 0.0015533200000000, -0.0038686500000000 ] - [ 0.0446152700000000, 0.0000000000000000, -0.0481400000000000 ] - [ 0.0006425100000000, -0.0007207400000000, -0.0016467500000000 ] - [ 0.0006425100000000, 0.0007207400000000, -0.0016467500000000 ] - [ -0.0034835900000000, 0.0081090500000000, 0.0094366700000000 ] - [ 0.0004390900000000, 0.0000000000000000, -0.0007250400000000 ] - [ -0.0034835900000000, -0.0081090500000000, 0.0094366700000000 ] - [ -0.0019982700000000, -0.0033794500000000, 0.0042646000000000 ] - [ -0.0022607700000000, 0.0000000000000000, -0.0007415700000000 ] - [ -0.0019982700000000, 0.0033794500000000, 0.0042646000000000 ] - [ 0.0021503300000000, -0.0000011500000000, 0.0005317100000000 ] - [ 0.0021501800000000, 0.0000000000000000, 0.0005259200000000 ] - [ 0.0021503300000000, 0.0000011500000000, 0.0005317100000000 ] - [ -0.0032843500000000, 0.0000102200000000, 0.0015203900000000 ] - [ -0.0033525000000000, 0.0000000000000000, 0.0015146400000000 ] - [ -0.0032843500000000, -0.0000102200000000, 0.0015203900000000 ] - [ 0.0031269600000000, 0.0000000000000000, -0.0014105900000000 ] - [ 0.0029951900000000, -0.0000564400000000, -0.0013882900000000 ] - [ 0.0029951900000000, 0.0000564400000000, -0.0013882900000000 ] - [ -0.0024043800000000, 0.0000198100000000, 0.0001369500000000 ] - [ -0.0018685000000000, 0.0000000000000000, 0.0006898400000000 ] - [ -0.0024043800000000, -0.0000198100000000, 0.0001369500000000 ] - [ 0.0018303900000000, 0.0000000000000000, -0.0007334800000000 ] - [ 0.0017046100000000, 0.0000580400000000, -0.0007711300000000 ] - [ 0.0017046100000000, -0.0000580400000000, -0.0007711300000000 ] - [ -0.0001232600000000, -0.0000563100000000, -0.0003028800000000 ] - [ -0.0001686700000000, 0.0000000000000000, -0.0002985000000000 ] - [ -0.0001232600000000, 0.0000563100000000, -0.0003028800000000 ] - [ -0.0001790300000000, 0.0000000000000000, 0.0004144200000000 ] - [ -0.0000553000000000, -0.0000432400000000, 0.0003308300000000 ] - [ -0.0000553000000000, 0.0000432400000000, 0.0003308300000000 ] - [ -0.0022423900000000, 0.0000000000000000, -0.0006749500000000 ] - [ -0.0022790500000000, -0.0000442800000000, -0.0005958100000000 ] - [ -0.0022790500000000, 0.0000442800000000, -0.0005958100000000 ] - [ -0.0002440400000000, 0.0000000000000000, 0.0001157300000000 ] - [ -0.0001591100000000, 0.0000378700000000, 0.0000768800000000 ] - [ -0.0001591100000000, -0.0000378700000000, 0.0000768800000000 ] - [ 0.0002963500000000, 0.0001443200000000, -0.0001187600000000 ] - [ -0.0000615700000000, 0.0000000000000000, -0.0000542100000000 ] - [ 0.0002963500000000, -0.0001443200000000, -0.0001187600000000 ] - [ -0.0011350400000000, 0.0000000000000000, -0.0050140700000000 ] - [ 0.0019039800000000, -0.0015498200000000, -0.0033068900000000 ] - [ 0.0019039800000000, 0.0015498200000000, -0.0033068900000000 ] - [ -0.0308636300000000, 0.0000000000000000, 0.0068745500000000 ] - [ -0.0020686900000000, -0.0008471400000000, -0.0002921000000000 ] - [ -0.0020686900000000, 0.0008471400000000, -0.0002921000000000 ] - [ -0.0006690700000000, -0.0023481300000000, 0.0014247200000000 ] - [ 0.0020177100000000, 0.0000000000000000, 0.0016497900000000 ] - [ -0.0006690700000000, 0.0023481300000000, 0.0014247200000000 ] - [ -0.0005062200000000, -0.0041764400000000, 0.0089339400000000 ] - [ 0.0008759600000000, 0.0000000000000000, 0.0004765700000000 ] - [ -0.0005062200000000, 0.0041764400000000, 0.0089339400000000 ] - [ 0.0003268200000000, 0.0000707800000000, -0.0001376000000000 ] - [ 0.0000433500000000, 0.0000000000000000, 0.0002079600000000 ] - [ 0.0003268200000000, -0.0000707800000000, -0.0001376000000000 ] - [ -0.0002924700000000, 0.0000994700000000, -0.0002286200000000 ] - [ -0.0005397700000000, 0.0000000000000000, -0.0004547400000000 ] - [ -0.0002924700000000, -0.0000994700000000, -0.0002286200000000 ] - [ -0.0018756900000000, 0.0000338300000000, -0.0010450100000000 ] - [ -0.0019751100000000, 0.0000000000000000, -0.0009074500000000 ] - [ -0.0018756900000000, -0.0000338300000000, -0.0010450100000000 ] - [ 0.0022479200000000, 0.0000000000000000, 0.0009695300000000 ] - [ 0.0021865800000000, 0.0000468500000000, 0.0010007400000000 ] - [ 0.0021865800000000, -0.0000468500000000, 0.0010007400000000 ] - [ 0.0007232500000000, 0.0000000000000000, 0.0005101300000000 ] - [ 0.0007187700000000, -0.0000456700000000, 0.0005263300000000 ] - [ 0.0007187700000000, 0.0000456700000000, 0.0005263300000000 ] - [ -0.0000289500000000, 0.0000000000000000, 0.0008299400000000 ] - [ 0.0002252800000000, 0.0008080600000000, 0.0005291000000000 ] - [ 0.0002252800000000, -0.0008080600000000, 0.0005291000000000 ]- atom: 16 displacement: [ 0.0021583088545158, 0.0000000000000000, -0.0097643075990322 ] forces: - [ 0.0087087700000000, 0.0000000000000000, -0.0090438600000000 ] - [ 0.0021661400000000, -0.0000214600000000, 0.0003137900000000 ] - [ 0.0021661400000000, 0.0000214600000000, 0.0003137900000000 ] - [ -0.0054977000000000, 0.0000000000000000, -0.0012411200000000 ] - [ -0.0037377400000000, -0.0004401800000000, 0.0016884800000000 ] - [ -0.0037377400000000, 0.0004401800000000, 0.0016884800000000 ] - [ 0.0038589900000000, -0.0001194000000000, -0.0012287400000000 ] - [ 0.0031255200000000, 0.0000000000000000, -0.0014971300000000 ] - [ 0.0038589900000000, 0.0001194000000000, -0.0012287400000000 ] - [ -0.0023549500000000, 0.0000000000000000, 0.0016410300000000 ] - [ -0.0014234800000000, -0.0000612200000000, 0.0006354700000000 ] - [ -0.0014234800000000, 0.0000612200000000, 0.0006354700000000 ] - [ 0.0034247200000000, 0.0015506800000000, 0.0024231100000000 ] - [ 0.0018990500000000, 0.0000000000000000, -0.0008505800000000 ] - [ 0.0034247200000000, -0.0015506800000000, 0.0024231100000000 ] - [ -0.0445093400000000, 0.0000000000000000, 0.0479390200000000 ] - [ -0.0006984500000000, 0.0006986500000000, 0.0010417700000000 ] - [ -0.0006984500000000, -0.0006986500000000, 0.0010417700000000 ] - [ 0.0034793000000000, -0.0080007900000000, -0.0087253500000000 ] - [ -0.0003631300000000, 0.0000000000000000, 0.0013179900000000 ] - [ 0.0034793000000000, 0.0080007900000000, -0.0087253500000000 ] - [ -0.0024546600000000, 0.0033983600000000, -0.0054126800000000 ] - [ -0.0021557500000000, 0.0000000000000000, -0.0004053500000000 ] - [ -0.0024546600000000, -0.0033983600000000, -0.0054126800000000 ] - [ 0.0022817200000000, -0.0000016500000000, 0.0005945200000000 ] - [ 0.0022690400000000, 0.0000000000000000, 0.0006203400000000 ] - [ 0.0022817200000000, 0.0000016500000000, 0.0005945200000000 ] - [ -0.0030890700000000, -0.0000175200000000, 0.0014237900000000 ] - [ -0.0030212200000000, 0.0000000000000000, 0.0014212600000000 ] - [ -0.0030890700000000, 0.0000175200000000, 0.0014237900000000 ] - [ 0.0032422100000000, 0.0000000000000000, -0.0015253900000000 ] - [ 0.0033725200000000, 0.0000638600000000, -0.0015573500000000 ] - [ 0.0033725200000000, -0.0000638600000000, -0.0015573500000000 ] - [ -0.0015475600000000, -0.0000163900000000, 0.0013152400000000 ] - [ -0.0020846000000000, 0.0000000000000000, 0.0007497400000000 ] - [ -0.0015475600000000, 0.0000163900000000, 0.0013152400000000 ] - [ 0.0021220200000000, 0.0000000000000000, -0.0007103600000000 ] - [ 0.0022505000000000, -0.0000626400000000, -0.0006883700000000 ] - [ 0.0022505000000000, 0.0000626400000000, -0.0006883700000000 ] - [ 0.0000716900000000, 0.0000441900000000, -0.0002973200000000 ] - [ 0.0001010600000000, 0.0000000000000000, -0.0003108700000000 ] - [ 0.0000716900000000, -0.0000441900000000, -0.0002973200000000 ] - [ 0.0002465700000000, 0.0000000000000000, 0.0001959500000000 ] - [ 0.0001049000000000, 0.0000556100000000, 0.0002698700000000 ] - [ 0.0001049000000000, -0.0000556100000000, 0.0002698700000000 ] - [ -0.0021766600000000, 0.0000000000000000, -0.0004702500000000 ] - [ -0.0021533300000000, 0.0000472200000000, -0.0005294400000000 ] - [ -0.0021533300000000, -0.0000472200000000, -0.0005294400000000 ] - [ 0.0002471400000000, 0.0000000000000000, -0.0001198600000000 ] - [ 0.0001604300000000, -0.0000368500000000, -0.0000801200000000 ] - [ 0.0001604300000000, 0.0000368500000000, -0.0000801200000000 ] - [ -0.0002988600000000, -0.0001465400000000, 0.0001180700000000 ] - [ 0.0000607700000000, 0.0000000000000000, 0.0000544800000000 ] - [ -0.0002988600000000, 0.0001465400000000, 0.0001180700000000 ] - [ -0.0000374900000000, 0.0000000000000000, 0.0041538900000000 ] - [ -0.0030279600000000, 0.0013909600000000, 0.0024451700000000 ] - [ -0.0030279600000000, -0.0013909600000000, 0.0024451700000000 ] - [ 0.0262139900000000, 0.0000000000000000, -0.0088862700000000 ] - [ -0.0019750300000000, 0.0008602800000000, -0.0016953700000000 ] - [ -0.0019750300000000, -0.0008602800000000, -0.0016953700000000 ] - [ 0.0047318300000000, 0.0024080100000000, 0.0006498300000000 ] - [ 0.0020735500000000, 0.0000000000000000, 0.0003678600000000 ] - [ 0.0047318300000000, -0.0024080100000000, 0.0006498300000000 ] - [ 0.0018152200000000, 0.0047216400000000, -0.0084019500000000 ] - [ 0.0003107900000000, 0.0000000000000000, 0.0003626600000000 ] - [ 0.0018152200000000, -0.0047216400000000, -0.0084019500000000 ] - [ -0.0003286000000000, 0.0000459300000000, 0.0001578400000000 ] - [ -0.0000370900000000, 0.0000000000000000, -0.0001984600000000 ] - [ -0.0003286000000000, -0.0000459300000000, 0.0001578400000000 ] - [ -0.0008344200000000, 0.0000212400000000, -0.0006169600000000 ] - [ -0.0006355900000000, 0.0000000000000000, -0.0004038900000000 ] - [ -0.0008344200000000, -0.0000212400000000, -0.0006169600000000 ] - [ -0.0021636000000000, -0.0000398700000000, -0.0009632300000000 ] - [ -0.0021124600000000, 0.0000000000000000, -0.0010918000000000 ] - [ -0.0021636000000000, 0.0000398700000000, -0.0009632300000000 ] - [ 0.0018401400000000, 0.0000000000000000, 0.0010347200000000 ] - [ 0.0018532100000000, -0.0000424300000000, 0.0010124300000000 ] - [ 0.0018532100000000, 0.0000424300000000, 0.0010124300000000 ] - [ 0.0004524800000000, 0.0000000000000000, 0.0003507600000000 ] - [ 0.0004088800000000, -0.0000756600000000, 0.0003184500000000 ] - [ 0.0004088800000000, 0.0000756600000000, 0.0003184500000000 ] - [ 0.0000303000000000, 0.0000000000000000, -0.0008262800000000 ] - [ -0.0002259900000000, -0.0009285400000000, -0.0005250800000000 ] - [ -0.0002259900000000, 0.0009285400000000, -0.0005250800000000 ]- atom: 49 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0014284000000000, 0.0000000000000000, 0.0003708600000000 ] - [ 0.0015312200000000, -0.0003848300000000, 0.0003228900000000 ] - [ 0.0015312200000000, 0.0003848300000000, 0.0003228900000000 ] - [ -0.0035926200000000, 0.0000000000000000, 0.0013668300000000 ] - [ -0.0035327300000000, -0.0000256700000000, 0.0013809500000000 ] - [ -0.0035327300000000, 0.0000256700000000, 0.0013809500000000 ] - [ 0.0038688500000000, 0.0006107800000000, -0.0004316100000000 ] - [ 0.0035014600000000, 0.0000000000000000, -0.0013701700000000 ] - [ 0.0038688500000000, -0.0006107800000000, -0.0004316100000000 ] - [ -0.0014339500000000, 0.0000000000000000, 0.0014928500000000 ] - [ -0.0011931900000000, -0.0002393500000000, 0.0009168600000000 ] - [ -0.0011931900000000, 0.0002393500000000, 0.0009168600000000 ] - [ 0.0014107000000000, -0.0000488700000000, -0.0009810900000000 ] - [ 0.0014290500000000, 0.0000000000000000, -0.0009855400000000 ] - [ 0.0014107000000000, 0.0000488700000000, -0.0009810900000000 ] - [ -0.0002898400000000, 0.0000000000000000, -0.0006154000000000 ] - [ -0.0001767700000000, -0.0002526100000000, -0.0004989900000000 ] - [ -0.0001767700000000, 0.0002526100000000, -0.0004989900000000 ] - [ -0.0002822800000000, -0.0001397600000000, 0.0005395000000000 ] - [ 0.0001330800000000, 0.0000000000000000, 0.0002645200000000 ] - [ -0.0002822800000000, 0.0001397600000000, 0.0005395000000000 ] - [ -0.0024487100000000, -0.0000696800000000, -0.0002614300000000 ] - [ -0.0021499800000000, 0.0000000000000000, -0.0004828500000000 ] - [ -0.0024487100000000, 0.0000696800000000, -0.0002614300000000 ] - [ 0.0019418700000000, 0.0000956100000000, 0.0008600200000000 ] - [ 0.0022695700000000, 0.0000000000000000, 0.0006593300000000 ] - [ 0.0019418700000000, -0.0000956100000000, 0.0008600200000000 ] - [ -0.0024986200000000, -0.0006189000000000, 0.0025099800000000 ] - [ -0.0028716500000000, 0.0000000000000000, 0.0015648700000000 ] - [ -0.0024986200000000, 0.0006189000000000, 0.0025099800000000 ] - [ 0.0027789200000000, 0.0000000000000000, -0.0015690100000000 ] - [ 0.0028397700000000, 0.0000336900000000, -0.0015646700000000 ] - [ 0.0028397700000000, -0.0000336900000000, -0.0015646700000000 ] - [ -0.0025434200000000, 0.0000503400000000, 0.0004739000000000 ] - [ -0.0025220900000000, 0.0000000000000000, 0.0004582500000000 ] - [ -0.0025434200000000, -0.0000503400000000, 0.0004739000000000 ] - [ 0.0025126200000000, 0.0000000000000000, 0.0000492200000000 ] - [ 0.0027594300000000, 0.0002372800000000, -0.0005422900000000 ] - [ 0.0027594300000000, -0.0002372800000000, -0.0005422900000000 ] - [ -0.0003304300000000, 0.0001258600000000, -0.0000649000000000 ] - [ 0.0000652000000000, 0.0000000000000000, -0.0003459800000000 ] - [ -0.0003304300000000, -0.0001258600000000, -0.0000649000000000 ] - [ -0.0002246900000000, 0.0000000000000000, -0.0000021800000000 ] - [ -0.0001295400000000, 0.0002646100000000, 0.0001033600000000 ] - [ -0.0001295400000000, -0.0002646100000000, 0.0001033600000000 ] - [ -0.0029886000000000, 0.0000000000000000, -0.0007707700000000 ] - [ -0.0029020000000000, 0.0003880300000000, -0.0008007300000000 ] - [ -0.0029020000000000, -0.0003880300000000, -0.0008007300000000 ] - [ -0.0030095900000000, 0.0000000000000000, -0.0055978500000000 ] - [ -0.0011712200000000, -0.0000067400000000, -0.0001655600000000 ] - [ -0.0011712200000000, 0.0000067400000000, -0.0001655600000000 ] - [ 0.0004255400000000, -0.0000002400000000, 0.0000671500000000 ] - [ 0.0004172800000000, 0.0000000000000000, 0.0000589800000000 ] - [ 0.0004255400000000, 0.0000002400000000, 0.0000671500000000 ] - [ 0.0010245500000000, 0.0000000000000000, -0.0018161700000000 ] - [ -0.0002244300000000, 0.0009169600000000, -0.0015095700000000 ] - [ -0.0002244300000000, -0.0009169600000000, -0.0015095700000000 ] - [ -0.0016266500000000, 0.0000000000000000, -0.0001010800000000 ] - [ -0.0020363200000000, 0.0004251700000000, -0.0008700300000000 ] - [ -0.0020363200000000, -0.0004251700000000, -0.0008700300000000 ] - [ 0.0026380500000000, 0.0001310700000000, 0.0011917400000000 ] - [ 0.0024320200000000, 0.0000000000000000, 0.0012073200000000 ] - [ 0.0026380500000000, -0.0001310700000000, 0.0011917400000000 ] - [ 0.0016047300000000, 0.0002159800000000, 0.0015113300000000 ] - [ 0.0007899700000000, 0.0000000000000000, 0.0008738200000000 ] - [ 0.0016047300000000, -0.0002159800000000, 0.0015113300000000 ] - [ -0.0025496800000000, 0.0000605700000000, -0.0000550300000000 ] - [ -0.0013370500000000, 0.0000000000000000, -0.0003269500000000 ] - [ -0.0025496800000000, -0.0000605700000000, -0.0000550300000000 ] - [ 0.0004737700000000, -0.0000928500000000, 0.0006625000000000 ] - [ -0.0003864700000000, 0.0000000000000000, 0.0000121500000000 ] - [ 0.0004737700000000, 0.0000928500000000, 0.0006625000000000 ] - [ -0.0014004600000000, -0.0001358200000000, -0.0008138400000000 ] - [ -0.0016533900000000, 0.0000000000000000, -0.0007894800000000 ] - [ -0.0014004600000000, 0.0001358200000000, -0.0008138400000000 ] - [ 0.0024671000000000, 0.0000000000000000, 0.0018925100000000 ] - [ 0.0020070000000000, -0.0004240900000000, 0.0011387300000000 ] - [ 0.0020070000000000, 0.0004240900000000, 0.0011387300000000 ] - [ 0.0021849100000000, 0.0000000000000000, -0.0009429800000000 ] - [ 0.0009005500000000, -0.0010346100000000, -0.0006587300000000 ] - [ 0.0009005500000000, 0.0010346100000000, -0.0006587300000000 ] - [ 0.0009386800000000, 0.0000000000000000, 0.0001360300000000 ] - [ 0.0008752100000000, -0.0000598800000000, 0.0001939900000000 ] - [ 0.0008752100000000, 0.0000598800000000, 0.0001939900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022087500000000, 0.0005686900000000, 0.0005725500000000 ] - [ 0.0019256400000000, -0.0003142300000000, 0.0005399600000000 ] - [ 0.0025074700000000, -0.0003179800000000, 0.0005860100000000 ] - [ -0.0031851500000000, 0.0000688000000000, 0.0014684000000000 ] - [ -0.0032302700000000, -0.0000295500000000, 0.0014874300000000 ] - [ -0.0031402700000000, -0.0000377200000000, 0.0014580000000000 ] - [ 0.0041169800000000, 0.0025181800000000, 0.0006408000000000 ] - [ 0.0031845200000000, -0.0007224600000000, -0.0014704700000000 ] - [ 0.0022813000000000, 0.0024833700000000, -0.0035138900000000 ] - [ -0.0019744500000000, 0.0008540800000000, 0.0007181400000000 ] - [ -0.0022050900000000, -0.0004237700000000, 0.0006113400000000 ] - [ -0.0017506900000000, -0.0004234900000000, 0.0008445100000000 ] - [ 0.0019914600000000, 0.0000590300000000, -0.0007141500000000 ] - [ 0.0019760800000000, -0.0001089200000000, -0.0007201300000000 ] - [ 0.0019622500000000, 0.0000559700000000, -0.0007386800000000 ] - [ -0.0000341500000000, 0.0005500500000000, -0.0003054400000000 ] - [ -0.0001756800000000, -0.0002699000000000, -0.0003722900000000 ] - [ 0.0001258500000000, -0.0002829100000000, -0.0002289200000000 ] - [ -0.0002912400000000, 0.0001169500000000, 0.0003800100000000 ] - [ 0.0000335800000000, -0.0002254000000000, 0.0003051800000000 ] - [ 0.0003416100000000, 0.0001292600000000, 0.0002219700000000 ] - [ -0.0026488200000000, 0.0005280100000000, -0.0006524200000000 ] - [ -0.0022114700000000, -0.0005100500000000, -0.0005728100000000 ] - [ -0.0017674500000000, 0.0005181500000000, -0.0004740700000000 ] - [ 0.0026488200000000, 0.0005280100000000, 0.0006524200000000 ] - [ 0.0022114700000000, -0.0005100500000000, 0.0005728100000000 ] - [ 0.0017674500000000, 0.0005181500000000, 0.0004740700000000 ] - [ -0.0041169800000000, 0.0025181800000000, -0.0006408000000000 ] - [ -0.0031845200000000, -0.0007224600000000, 0.0014704700000000 ] - [ -0.0022813000000000, 0.0024833700000000, 0.0035138900000000 ] - [ 0.0031851500000000, 0.0000688000000000, -0.0014684000000000 ] - [ 0.0032302700000000, -0.0000295500000000, -0.0014874300000000 ] - [ 0.0031402700000000, -0.0000377200000000, -0.0014580000000000 ] - [ -0.0019914600000000, 0.0000590300000000, 0.0007141500000000 ] - [ -0.0019760800000000, -0.0001089200000000, 0.0007201300000000 ] - [ -0.0019622500000000, 0.0000559700000000, 0.0007386800000000 ] - [ 0.0019744500000000, 0.0008540800000000, -0.0007181400000000 ] - [ 0.0022050900000000, -0.0004237700000000, -0.0006113400000000 ] - [ 0.0017506900000000, -0.0004234900000000, -0.0008445100000000 ] - [ 0.0002912400000000, 0.0001169500000000, -0.0003800100000000 ] - [ -0.0000335800000000, -0.0002254000000000, -0.0003051800000000 ] - [ -0.0003416100000000, 0.0001292600000000, -0.0002219700000000 ] - [ 0.0000341500000000, 0.0005500500000000, 0.0003054400000000 ] - [ 0.0001756800000000, -0.0002699000000000, 0.0003722900000000 ] - [ -0.0001258500000000, -0.0002829100000000, 0.0002289200000000 ] - [ -0.0022087500000000, 0.0005686900000000, -0.0005725500000000 ] - [ -0.0019256400000000, -0.0003142300000000, -0.0005399600000000 ] - [ -0.0025074700000000, -0.0003179800000000, -0.0005860100000000 ] - [ 0.0000000000000000, -0.0173472000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0040532400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039975900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000268800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000639100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000262500000000, 0.0000000000000000 ] - [ -0.0005897700000000, -0.0012936900000000, -0.0004314300000000 ] - [ -0.0002476000000000, 0.0006095100000000, -0.0006196400000000 ] - [ -0.0008781800000000, 0.0007327000000000, -0.0002259500000000 ] - [ -0.0020454800000000, -0.0020255600000000, -0.0010023900000000 ] - [ -0.0016855500000000, 0.0009057200000000, -0.0008213600000000 ] - [ -0.0023562500000000, 0.0009073500000000, -0.0011891700000000 ] - [ 0.0022132000000000, -0.0000854100000000, 0.0009680600000000 ] - [ 0.0020444300000000, 0.0001683000000000, 0.0010008700000000 ] - [ 0.0018270000000000, -0.0000800500000000, 0.0010423800000000 ] - [ 0.0011959000000000, -0.0001459700000000, 0.0010038500000000 ] - [ 0.0005884000000000, 0.0003923500000000, 0.0004308900000000 ] - [ -0.0000692600000000, -0.0002683300000000, -0.0001569500000000 ] - [ 0.0000000000000000, -0.0002789300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007642500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003982300000000, 0.0000000000000000 ] - [ -0.0011959000000000, -0.0001459700000000, -0.0010038500000000 ] - [ -0.0005884000000000, 0.0003923500000000, -0.0004308900000000 ] - [ 0.0000692600000000, -0.0002683300000000, 0.0001569500000000 ] - [ -0.0022132000000000, -0.0000854100000000, -0.0009680600000000 ] - [ -0.0020444300000000, 0.0001683000000000, -0.0010008700000000 ] - [ -0.0018270000000000, -0.0000800500000000, -0.0010423800000000 ] - [ 0.0020454800000000, -0.0020255600000000, 0.0010023900000000 ] - [ 0.0016855500000000, 0.0009057200000000, 0.0008213600000000 ] - [ 0.0023562500000000, 0.0009073500000000, 0.0011891700000000 ] - [ 0.0005897700000000, -0.0012936900000000, 0.0004314300000000 ] - [ 0.0002476000000000, 0.0006095100000000, 0.0006196400000000 ] - [ 0.0008781800000000, 0.0007327000000000, 0.0002259500000000 ] - [ 0.0000000000000000, -0.0000481000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000374700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000819600000000, 0.0000000000000000 ]- atom: 49 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ 0.0023677800000000, 0.0000000000000000, 0.0006142700000000 ] - [ 0.0023402300000000, 0.0001267400000000, 0.0005968300000000 ] - [ 0.0023402300000000, -0.0001267400000000, 0.0005968300000000 ] - [ -0.0032198300000000, 0.0000000000000000, 0.0014378900000000 ] - [ -0.0032059300000000, 0.0000053600000000, 0.0014505400000000 ] - [ -0.0032059300000000, -0.0000053600000000, 0.0014505400000000 ] - [ 0.0041348800000000, 0.0026220200000000, 0.0005914400000000 ] - [ 0.0032147500000000, 0.0000000000000000, -0.0016342900000000 ] - [ 0.0041348800000000, -0.0026220200000000, 0.0005914400000000 ] - [ -0.0010204100000000, 0.0000000000000000, -0.0010821200000000 ] - [ -0.0016655900000000, -0.0000719100000000, 0.0001698600000000 ] - [ -0.0016655900000000, 0.0000719100000000, 0.0001698600000000 ] - [ 0.0018728400000000, -0.0000215900000000, -0.0007753000000000 ] - [ 0.0018708300000000, 0.0000000000000000, -0.0007824700000000 ] - [ 0.0018728400000000, 0.0000215900000000, -0.0007753000000000 ] - [ -0.0005068900000000, 0.0000000000000000, -0.0002379200000000 ] - [ -0.0003124700000000, -0.0000696000000000, -0.0002507400000000 ] - [ -0.0003124700000000, 0.0000696000000000, -0.0002507400000000 ] - [ 0.0000476500000000, 0.0001432600000000, 0.0001212800000000 ] - [ 0.0000524200000000, 0.0000000000000000, 0.0002690100000000 ] - [ 0.0000476500000000, -0.0001432600000000, 0.0001212800000000 ] - [ -0.0020656000000000, -0.0001836700000000, -0.0002663900000000 ] - [ -0.0022513300000000, 0.0000000000000000, -0.0005911500000000 ] - [ -0.0020656000000000, 0.0001836700000000, -0.0002663900000000 ] - [ 0.0023665400000000, 0.0001834200000000, 0.0008589500000000 ] - [ 0.0021721600000000, 0.0000000000000000, 0.0005524300000000 ] - [ 0.0023665400000000, -0.0001834200000000, 0.0008589500000000 ] - [ -0.0022815600000000, -0.0025458900000000, 0.0034539600000000 ] - [ -0.0031556100000000, 0.0000000000000000, 0.0013075700000000 ] - [ -0.0022815600000000, 0.0025458900000000, 0.0034539600000000 ] - [ 0.0031507600000000, 0.0000000000000000, -0.0015044700000000 ] - [ 0.0031647100000000, 0.0000026000000000, -0.0015003700000000 ] - [ 0.0031647100000000, -0.0000026000000000, -0.0015003700000000 ] - [ -0.0020834900000000, 0.0000245200000000, 0.0006804600000000 ] - [ -0.0020839300000000, 0.0000000000000000, 0.0006609800000000 ] - [ -0.0020834900000000, -0.0000245200000000, 0.0006804600000000 ] - [ 0.0029359500000000, 0.0000000000000000, -0.0025212500000000 ] - [ 0.0022938500000000, 0.0000685900000000, -0.0012881300000000 ] - [ 0.0022938500000000, -0.0000685900000000, -0.0012881300000000 ] - [ -0.0000005500000000, -0.0001581600000000, -0.0004798300000000 ] - [ -0.0000138900000000, 0.0000000000000000, -0.0003424700000000 ] - [ -0.0000005500000000, 0.0001581600000000, -0.0004798300000000 ] - [ -0.0004376900000000, 0.0000000000000000, 0.0003731000000000 ] - [ -0.0002620700000000, 0.0000814300000000, 0.0003509800000000 ] - [ -0.0002620700000000, -0.0000814300000000, 0.0003509800000000 ] - [ -0.0020576800000000, 0.0000000000000000, -0.0005300200000000 ] - [ -0.0020987900000000, -0.0001226800000000, -0.0005276900000000 ] - [ -0.0020987900000000, 0.0001226800000000, -0.0005276900000000 ] - [ -0.0048651400000000, 0.0000000000000000, -0.0149861800000000 ] - [ 0.0000883600000000, -0.0000065700000000, -0.0008562300000000 ] - [ 0.0000883600000000, 0.0000065700000000, -0.0008562300000000 ] - [ -0.0000262500000000, -0.0000004300000000, 0.0000040300000000 ] - [ -0.0000324600000000, 0.0000000000000000, -0.0000013700000000 ] - [ -0.0000262500000000, 0.0000004300000000, 0.0000040300000000 ] - [ -0.0015432900000000, 0.0000000000000000, -0.0002235000000000 ] - [ -0.0005960000000000, -0.0001810100000000, -0.0002221200000000 ] - [ -0.0005960000000000, 0.0001810100000000, -0.0002221200000000 ] - [ -0.0012162200000000, 0.0000000000000000, 0.0018944000000000 ] - [ -0.0014158000000000, 0.0009498500000000, -0.0001062900000000 ] - [ -0.0014158000000000, -0.0009498500000000, -0.0001062900000000 ] - [ 0.0020551700000000, 0.0000414800000000, 0.0011096200000000 ] - [ 0.0020634600000000, 0.0000000000000000, 0.0011076100000000 ] - [ 0.0020551700000000, -0.0000414800000000, 0.0011096200000000 ] - [ 0.0004188900000000, 0.0001322600000000, -0.0000713900000000 ] - [ 0.0006811400000000, 0.0000000000000000, 0.0002107300000000 ] - [ 0.0004188900000000, -0.0001322600000000, -0.0000713900000000 ] - [ -0.0012406200000000, 0.0000680100000000, 0.0025327100000000 ] - [ -0.0002914600000000, 0.0000000000000000, 0.0002340100000000 ] - [ -0.0012406200000000, -0.0000680100000000, 0.0025327100000000 ] - [ -0.0007069100000000, -0.0000107500000000, -0.0009124000000000 ] - [ -0.0004947700000000, 0.0000000000000000, -0.0006473400000000 ] - [ -0.0007069100000000, 0.0000107500000000, -0.0009124000000000 ] - [ -0.0019850200000000, -0.0000469700000000, -0.0008997800000000 ] - [ -0.0020242700000000, 0.0000000000000000, -0.0008932800000000 ] - [ -0.0019850200000000, 0.0000469700000000, -0.0008997800000000 ] - [ 0.0028515300000000, 0.0000000000000000, 0.0038875200000000 ] - [ 0.0026232300000000, -0.0009456000000000, 0.0019003900000000 ] - [ 0.0026232300000000, 0.0009456000000000, 0.0019003900000000 ] - [ -0.0003739100000000, 0.0000000000000000, 0.0006270400000000 ] - [ 0.0005318700000000, 0.0000573700000000, 0.0006181200000000 ] - [ 0.0005318700000000, -0.0000573700000000, 0.0006181200000000 ] - [ 0.0000873200000000, 0.0000000000000000, 0.0000587500000000 ] - [ 0.0000787300000000, -0.0000598000000000, 0.0000887100000000 ] - [ 0.0000787300000000, 0.0000598000000000, 0.0000887100000000 ]- atom: 55 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0334610200000000, 0.0000000000000000, 0.0157751800000000 ] - [ 0.0046698500000000, -0.0006550200000000, 0.0007220800000000 ] - [ 0.0046698500000000, 0.0006550200000000, 0.0007220800000000 ] - [ -0.0043618100000000, 0.0000000000000000, 0.0022654900000000 ] - [ -0.0031983500000000, -0.0007105300000000, 0.0013219100000000 ] - [ -0.0031983500000000, 0.0007105300000000, 0.0013219100000000 ] - [ 0.0047825000000000, 0.0017800500000000, -0.0025092700000000 ] - [ 0.0037952400000000, 0.0000000000000000, -0.0012880500000000 ] - [ 0.0047825000000000, -0.0017800500000000, -0.0025092700000000 ] - [ 0.0059348800000000, 0.0000000000000000, 0.0036766800000000 ] - [ -0.0005196100000000, 0.0005787200000000, 0.0006450300000000 ] - [ -0.0005196100000000, -0.0005787200000000, 0.0006450300000000 ] - [ 0.0010638500000000, -0.0011314900000000, -0.0022162500000000 ] - [ 0.0016928100000000, 0.0000000000000000, -0.0008948000000000 ] - [ 0.0010638500000000, 0.0011314900000000, -0.0022162500000000 ] - [ 0.0025977200000000, 0.0000000000000000, -0.0002767600000000 ] - [ 0.0001372600000000, -0.0002057200000000, 0.0022653000000000 ] - [ 0.0001372600000000, 0.0002057200000000, 0.0022653000000000 ] - [ 0.0042425000000000, -0.0009113100000000, 0.0000152800000000 ] - [ 0.0007188500000000, 0.0000000000000000, 0.0007461700000000 ] - [ 0.0042425000000000, 0.0009113100000000, 0.0000152800000000 ] - [ 0.0125932000000000, -0.0104805100000000, -0.0080498500000000 ] - [ -0.0007948100000000, 0.0000000000000000, -0.0002921600000000 ] - [ 0.0125932000000000, 0.0104805100000000, -0.0080498500000000 ] - [ 0.0016308100000000, 0.0002728900000000, 0.0002317400000000 ] - [ 0.0018448000000000, 0.0000000000000000, 0.0004909000000000 ] - [ 0.0016308100000000, -0.0002728900000000, 0.0002317400000000 ] - [ -0.0043311500000000, 0.0008095800000000, 0.0014907400000000 ] - [ -0.0032045400000000, 0.0000000000000000, 0.0013874700000000 ] - [ -0.0043311500000000, -0.0008095800000000, 0.0014907400000000 ] - [ 0.0024032300000000, 0.0000000000000000, -0.0018071800000000 ] - [ 0.0025670300000000, -0.0001480700000000, -0.0015602100000000 ] - [ 0.0025670300000000, 0.0001480700000000, -0.0015602100000000 ] - [ -0.0031826600000000, -0.0001524600000000, 0.0002543400000000 ] - [ -0.0026902700000000, 0.0000000000000000, 0.0004511900000000 ] - [ -0.0031826600000000, 0.0001524600000000, 0.0002543400000000 ] - [ -0.0014080100000000, 0.0000000000000000, -0.0034820800000000 ] - [ 0.0018433700000000, 0.0002216800000000, -0.0008286500000000 ] - [ 0.0018433700000000, -0.0002216800000000, -0.0008286500000000 ] - [ -0.0009010400000000, 0.0002436600000000, -0.0002173100000000 ] - [ -0.0004335200000000, 0.0000000000000000, -0.0003450400000000 ] - [ -0.0009010400000000, -0.0002436600000000, -0.0002173100000000 ] - [ -0.0006933000000000, 0.0000000000000000, 0.0002827100000000 ] - [ -0.0006540900000000, 0.0001952000000000, 0.0003085100000000 ] - [ -0.0006540900000000, -0.0001952000000000, 0.0003085100000000 ] - [ -0.0028260400000000, 0.0000000000000000, -0.0008055300000000 ] - [ -0.0027307500000000, -0.0000022700000000, -0.0007604400000000 ] - [ -0.0027307500000000, 0.0000022700000000, -0.0007604400000000 ] - [ 0.0015988000000000, 0.0000000000000000, -0.0006224700000000 ] - [ 0.0003438500000000, -0.0003153700000000, 0.0000418800000000 ] - [ 0.0003438500000000, 0.0003153700000000, 0.0000418800000000 ] - [ 0.0010357800000000, 0.0006292900000000, 0.0000841800000000 ] - [ 0.0002009500000000, 0.0000000000000000, 0.0001401200000000 ] - [ 0.0010357800000000, -0.0006292900000000, 0.0000841800000000 ] - [ -0.0587089000000000, 0.0000000000000000, -0.0097588700000000 ] - [ -0.0056815500000000, -0.0005062400000000, 0.0040858400000000 ] - [ -0.0056815500000000, 0.0005062400000000, 0.0040858400000000 ] - [ -0.0099230200000000, 0.0000000000000000, 0.0002369400000000 ] - [ -0.0051852500000000, 0.0013689200000000, -0.0042478100000000 ] - [ -0.0051852500000000, -0.0013689200000000, -0.0042478100000000 ] - [ 0.0034024800000000, 0.0013930100000000, -0.0006273300000000 ] - [ 0.0012984700000000, 0.0000000000000000, 0.0001502600000000 ] - [ 0.0034024800000000, -0.0013930100000000, -0.0006273300000000 ] - [ -0.0079868400000000, 0.0073981700000000, 0.0026025000000000 ] - [ -0.0008811400000000, 0.0000000000000000, -0.0001939500000000 ] - [ -0.0079868400000000, -0.0073981700000000, 0.0026025000000000 ] - [ 0.0028576900000000, -0.0057369100000000, 0.0020815600000000 ] - [ 0.0001801800000000, 0.0000000000000000, -0.0001113200000000 ] - [ 0.0028576900000000, 0.0057369100000000, 0.0020815600000000 ] - [ 0.0004697300000000, 0.0000833200000000, 0.0000945800000000 ] - [ 0.0000104700000000, 0.0000000000000000, -0.0002505100000000 ] - [ 0.0004697300000000, -0.0000833200000000, 0.0000945800000000 ] - [ -0.0008033200000000, 0.0002280700000000, -0.0009395900000000 ] - [ -0.0012440300000000, 0.0000000000000000, -0.0007350200000000 ] - [ -0.0008033200000000, -0.0002280700000000, -0.0009395900000000 ] - [ 0.0037084800000000, 0.0000000000000000, 0.0007880500000000 ] - [ 0.0027540500000000, -0.0007165500000000, 0.0013728500000000 ] - [ 0.0027540500000000, 0.0007165500000000, 0.0013728500000000 ] - [ 0.0025102300000000, 0.0000000000000000, 0.0017403800000000 ] - [ 0.0010798000000000, -0.0003238400000000, 0.0005601900000000 ] - [ 0.0010798000000000, 0.0003238400000000, 0.0005601900000000 ] - [ 0.0020505300000000, 0.0000000000000000, -0.0001926700000000 ] - [ 0.0012822000000000, 0.0007833100000000, 0.0002406200000000 ] - [ 0.0012822000000000, -0.0007833100000000, 0.0002406200000000 ]- atom: 55 displacement: [ -0.0099999487347002, 0.0000000000000000, 0.0000320203586564 ] forces: - [ -0.0280998600000000, 0.0000000000000000, -0.0137413700000000 ] - [ -0.0002308200000000, 0.0006507500000000, 0.0004000200000000 ] - [ -0.0002308200000000, -0.0006507500000000, 0.0004000200000000 ] - [ -0.0020167600000000, 0.0000000000000000, 0.0006881100000000 ] - [ -0.0031688200000000, 0.0007193700000000, 0.0016310800000000 ] - [ -0.0031688200000000, -0.0007193700000000, 0.0016310800000000 ] - [ 0.0015840000000000, -0.0018016400000000, -0.0004307300000000 ] - [ 0.0025739900000000, 0.0000000000000000, -0.0016534300000000 ] - [ 0.0015840000000000, 0.0018016400000000, -0.0004307300000000 ] - [ -0.0102490400000000, 0.0000000000000000, -0.0025961500000000 ] - [ -0.0034370600000000, -0.0005892300000000, 0.0008100100000000 ] - [ -0.0034370600000000, 0.0005892300000000, 0.0008100100000000 ] - [ 0.0028927000000000, 0.0011322900000000, 0.0007618800000000 ] - [ 0.0022631100000000, 0.0000000000000000, -0.0005484100000000 ] - [ 0.0028927000000000, -0.0011322900000000, 0.0007618800000000 ] - [ -0.0026551400000000, 0.0000000000000000, -0.0003437300000000 ] - [ -0.0001852100000000, 0.0002268500000000, -0.0028746600000000 ] - [ -0.0001852100000000, -0.0002268500000000, -0.0028746600000000 ] - [ -0.0042011800000000, 0.0008893400000000, 0.0005810200000000 ] - [ -0.0006540200000000, 0.0000000000000000, -0.0001349200000000 ] - [ -0.0042011800000000, -0.0008893400000000, 0.0005810200000000 ] - [ -0.0170593500000000, 0.0107055900000000, 0.0070713500000000 ] - [ -0.0036266500000000, 0.0000000000000000, -0.0008556500000000 ] - [ -0.0170593500000000, -0.0107055900000000, 0.0070713500000000 ] - [ 0.0028077000000000, -0.0002757300000000, 0.0008923400000000 ] - [ 0.0025798800000000, 0.0000000000000000, 0.0006538100000000 ] - [ 0.0028077000000000, 0.0002757300000000, 0.0008923400000000 ] - [ -0.0020356800000000, -0.0008208100000000, 0.0014633300000000 ] - [ -0.0031647900000000, 0.0000000000000000, 0.0015550200000000 ] - [ -0.0020356800000000, 0.0008208100000000, 0.0014633300000000 ] - [ 0.0039692100000000, 0.0000000000000000, -0.0011341600000000 ] - [ 0.0038043400000000, 0.0001561700000000, -0.0013907800000000 ] - [ 0.0038043400000000, -0.0001561700000000, -0.0013907800000000 ] - [ -0.0007730000000000, 0.0001542700000000, 0.0012024400000000 ] - [ -0.0012603300000000, 0.0000000000000000, 0.0009930400000000 ] - [ -0.0007730000000000, -0.0001542700000000, 0.0012024400000000 ] - [ 0.0053613300000000, 0.0000000000000000, 0.0020363200000000 ] - [ 0.0021118600000000, -0.0002253700000000, -0.0006265900000000 ] - [ 0.0021118600000000, 0.0002253700000000, -0.0006265900000000 ] - [ 0.0008524000000000, -0.0002557000000000, -0.0003830100000000 ] - [ 0.0003670100000000, 0.0000000000000000, -0.0002651700000000 ] - [ 0.0008524000000000, 0.0002557000000000, -0.0003830100000000 ] - [ 0.0007622000000000, 0.0000000000000000, 0.0003278400000000 ] - [ 0.0007051000000000, -0.0001835200000000, 0.0002925500000000 ] - [ 0.0007051000000000, 0.0001835200000000, 0.0002925500000000 ] - [ -0.0015964900000000, 0.0000000000000000, -0.0003394200000000 ] - [ -0.0017054600000000, 0.0000048700000000, -0.0003641300000000 ] - [ -0.0017054600000000, -0.0000048700000000, -0.0003641300000000 ] - [ -0.0016166700000000, 0.0000000000000000, 0.0006317300000000 ] - [ -0.0003402400000000, 0.0003167300000000, -0.0000415300000000 ] - [ -0.0003402400000000, -0.0003167300000000, -0.0000415300000000 ] - [ -0.0010363600000000, -0.0006316600000000, -0.0000816600000000 ] - [ -0.0002007100000000, 0.0000000000000000, -0.0001405300000000 ] - [ -0.0010363600000000, 0.0006316600000000, -0.0000816600000000 ] - [ 0.0570683400000000, 0.0000000000000000, 0.0081289000000000 ] - [ 0.0045533200000000, 0.0003726500000000, -0.0049278800000000 ] - [ 0.0045533200000000, -0.0003726500000000, -0.0049278800000000 ] - [ 0.0058735100000000, 0.0000000000000000, -0.0022352100000000 ] - [ 0.0011572500000000, -0.0013600800000000, 0.0022405000000000 ] - [ 0.0011572500000000, 0.0013600800000000, 0.0022405000000000 ] - [ 0.0006303200000000, -0.0013767000000000, 0.0026214300000000 ] - [ 0.0027872800000000, 0.0000000000000000, 0.0018492400000000 ] - [ 0.0006303200000000, 0.0013767000000000, 0.0026214300000000 ] - [ 0.0090903100000000, -0.0072743600000000, -0.0017607400000000 ] - [ 0.0020477900000000, 0.0000000000000000, 0.0010587400000000 ] - [ 0.0090903100000000, 0.0072743600000000, -0.0017607400000000 ] - [ -0.0028742100000000, 0.0058732800000000, -0.0020938700000000 ] - [ -0.0001813400000000, 0.0000000000000000, 0.0001083100000000 ] - [ -0.0028742100000000, -0.0058732800000000, -0.0020938700000000 ] - [ -0.0015970100000000, 0.0000376600000000, -0.0009394100000000 ] - [ -0.0011873800000000, 0.0000000000000000, -0.0006084900000000 ] - [ -0.0015970100000000, -0.0000376600000000, -0.0009394100000000 ] - [ -0.0032379100000000, -0.0002344100000000, -0.0010722300000000 ] - [ -0.0028454900000000, 0.0000000000000000, -0.0012670900000000 ] - [ -0.0032379100000000, 0.0002344100000000, -0.0010722300000000 ] - [ 0.0003762200000000, 0.0000000000000000, 0.0012117600000000 ] - [ 0.0012840500000000, 0.0007240500000000, 0.0006348200000000 ] - [ 0.0012840500000000, -0.0007240500000000, 0.0006348200000000 ] - [ -0.0013349600000000, 0.0000000000000000, -0.0008793500000000 ] - [ 0.0000462800000000, 0.0002031400000000, 0.0002840800000000 ] - [ 0.0000462800000000, -0.0002031400000000, 0.0002840800000000 ] - [ -0.0020457000000000, 0.0000000000000000, 0.0001823100000000 ] - [ -0.0012845700000000, -0.0009015600000000, -0.0002406600000000 ] - [ -0.0012845700000000, 0.0009015600000000, -0.0002406600000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021245400000000, 0.0055864500000000, 0.0005065100000000 ] - [ 0.0003360500000000, -0.0020947700000000, 0.0000336700000000 ] - [ 0.0040958000000000, -0.0020901900000000, 0.0010834100000000 ] - [ -0.0031895200000000, 0.0017319700000000, 0.0014674100000000 ] - [ -0.0046834400000000, -0.0009722600000000, 0.0016498700000000 ] - [ -0.0016918200000000, -0.0009793200000000, 0.0012959200000000 ] - [ 0.0047530100000000, 0.0009431200000000, -0.0019722100000000 ] - [ 0.0031853600000000, -0.0015419400000000, -0.0014659400000000 ] - [ 0.0016243900000000, 0.0009495600000000, -0.0009760000000000 ] - [ -0.0019333000000000, 0.0036218800000000, 0.0007521200000000 ] - [ -0.0003214800000000, -0.0014312900000000, 0.0016879100000000 ] - [ -0.0036296500000000, -0.0014265000000000, -0.0002292700000000 ] - [ 0.0020163500000000, 0.0007531800000000, -0.0004106700000000 ] - [ 0.0019757700000000, -0.0011868700000000, -0.0007209400000000 ] - [ 0.0019387000000000, 0.0007483300000000, -0.0010422200000000 ] - [ -0.0000413000000000, 0.0050632700000000, -0.0002974200000000 ] - [ -0.0012059500000000, -0.0042801300000000, 0.0009445500000000 ] - [ 0.0011592800000000, -0.0042952900000000, -0.0015436700000000 ] - [ 0.0012119500000000, 0.0093336300000000, -0.0042051900000000 ] - [ 0.0000327200000000, -0.0032379500000000, 0.0003052500000000 ] - [ -0.0009937100000000, 0.0089939900000000, 0.0044201200000000 ] - [ -0.0166419200000000, 0.0180356400000000, 0.0106655300000000 ] - [ -0.0022074100000000, -0.0039225400000000, -0.0005753200000000 ] - [ 0.0116958800000000, 0.0173623600000000, -0.0112220100000000 ] - [ 0.0023117500000000, 0.0000831900000000, 0.0006552500000000 ] - [ 0.0022088100000000, -0.0001782400000000, 0.0005729700000000 ] - [ 0.0021180700000000, 0.0000849200000000, 0.0004695900000000 ] - [ -0.0032666900000000, 0.0003561700000000, 0.0017424800000000 ] - [ -0.0031855000000000, -0.0005809400000000, 0.0014669900000000 ] - [ -0.0031062200000000, 0.0003621800000000, 0.0012018500000000 ] - [ 0.0031851300000000, 0.0001537600000000, -0.0014670000000000 ] - [ 0.0032025200000000, -0.0000694700000000, -0.0015612900000000 ] - [ 0.0031670900000000, -0.0000782400000000, -0.0013822600000000 ] - [ -0.0020246800000000, 0.0000918900000000, 0.0006652900000000 ] - [ -0.0019769700000000, -0.0002012300000000, 0.0007200800000000 ] - [ -0.0019299500000000, 0.0000885800000000, 0.0007868500000000 ] - [ 0.0019698100000000, 0.0001890100000000, -0.0007247300000000 ] - [ 0.0026059200000000, -0.0001692600000000, -0.0003888200000000 ] - [ 0.0013482700000000, -0.0001668700000000, -0.0010625800000000 ] - [ 0.0000826800000000, 0.0000600400000000, -0.0003162600000000 ] - [ -0.0000340800000000, -0.0001547800000000, -0.0003051600000000 ] - [ -0.0001346500000000, 0.0000710900000000, -0.0002840600000000 ] - [ 0.0000332500000000, 0.0001266200000000, 0.0003049900000000 ] - [ 0.0000069000000000, -0.0000490700000000, 0.0003118200000000 ] - [ 0.0000417600000000, -0.0000620900000000, 0.0002887100000000 ] - [ -0.0022092700000000, 0.0000807400000000, -0.0005733100000000 ] - [ -0.0022313400000000, -0.0000386000000000, -0.0005788500000000 ] - [ -0.0022007300000000, -0.0000415900000000, -0.0005472900000000 ] - [ 0.0000002100000000, -0.0012922600000000, -0.0000013600000000 ] - [ -0.0009761200000000, 0.0006727400000000, -0.0000934100000000 ] - [ 0.0009763900000000, 0.0006710600000000, 0.0000935000000000 ] - [ 0.0001540800000000, -0.0002072500000000, 0.0001080800000000 ] - [ 0.0000005700000000, 0.0003932800000000, 0.0000001900000000 ] - [ -0.0001549700000000, -0.0002046900000000, -0.0001068800000000 ] - [ -0.0002018600000000, -0.0737219700000000, -0.0006265300000000 ] - [ -0.0001344700000000, 0.0127084600000000, -0.0016489400000000 ] - [ -0.0010055600000000, 0.0127035200000000, 0.0008135100000000 ] - [ -0.0020535600000000, -0.0066005200000000, -0.0009910200000000 ] - [ -0.0045998800000000, 0.0041543300000000, -0.0034399200000000 ] - [ 0.0005614400000000, 0.0041475200000000, 0.0014300400000000 ] - [ 0.0088630900000000, -0.0020668400000000, -0.0004977500000000 ] - [ 0.0020421500000000, 0.0029951500000000, 0.0009988000000000 ] - [ -0.0047989200000000, -0.0020639800000000, 0.0024991800000000 ] - [ 0.0079385500000000, -0.0010075400000000, 0.0087978200000000 ] - [ 0.0005831900000000, 0.0056874600000000, 0.0004315400000000 ] - [ -0.0067872200000000, -0.0011244500000000, -0.0079110400000000 ] - [ -0.0007001100000000, -0.0017544300000000, 0.0007885800000000 ] - [ -0.0000032400000000, 0.0022693100000000, -0.0000017200000000 ] - [ 0.0006996700000000, -0.0018576800000000, -0.0007854400000000 ] - [ -0.0005862900000000, 0.0000586300000000, -0.0004649400000000 ] - [ -0.0005879100000000, -0.0000006500000000, -0.0004298500000000 ] - [ -0.0005402800000000, -0.0000622200000000, -0.0003804800000000 ] - [ -0.0020375900000000, 0.0000015000000000, -0.0010139600000000 ] - [ -0.0020440100000000, -0.0000142200000000, -0.0010010700000000 ] - [ -0.0020020000000000, 0.0000075500000000, -0.0009964800000000 ] - [ 0.0020448900000000, -0.0002417400000000, 0.0009997000000000 ] - [ 0.0018266000000000, 0.0001211600000000, 0.0012204800000000 ] - [ 0.0022126300000000, 0.0001171300000000, 0.0007895600000000 ] - [ 0.0005898900000000, -0.0001701100000000, 0.0004320600000000 ] - [ 0.0002990000000000, 0.0000124300000000, 0.0002245300000000 ] - [ 0.0008272200000000, 0.0001343900000000, 0.0006205400000000 ] - [ 0.0000007000000000, -0.0003209300000000, -0.0000016000000000 ] - [ 0.0004928300000000, 0.0000561800000000, -0.0005625200000000 ] - [ -0.0004912900000000, 0.0001775400000000, 0.0005601600000000 ]- atom: 55 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ 0.0129073600000000, 0.0000000000000000, 0.0092484900000000 ] - [ 0.0006527700000000, -0.0016675200000000, 0.0002989700000000 ] - [ 0.0006527700000000, 0.0016675200000000, 0.0002989700000000 ] - [ -0.0019610700000000, 0.0000000000000000, 0.0012481300000000 ] - [ -0.0021633600000000, 0.0005301100000000, 0.0012732200000000 ] - [ -0.0021633600000000, -0.0005301100000000, 0.0012732200000000 ] - [ 0.0034381800000000, 0.0005673100000000, -0.0030941900000000 ] - [ 0.0031877900000000, 0.0000000000000000, -0.0016661200000000 ] - [ 0.0034381800000000, -0.0005673100000000, -0.0030941900000000 ] - [ 0.0030716500000000, 0.0000000000000000, 0.0041563000000000 ] - [ -0.0025807700000000, 0.0006054300000000, 0.0015816100000000 ] - [ -0.0025807700000000, -0.0006054300000000, 0.0015816100000000 ] - [ 0.0017289000000000, -0.0003233000000000, -0.0014325500000000 ] - [ 0.0020306500000000, 0.0000000000000000, -0.0008570600000000 ] - [ 0.0017289000000000, 0.0003233000000000, -0.0014325500000000 ] - [ 0.0010565800000000, 0.0000000000000000, -0.0045239600000000 ] - [ 0.0007317400000000, 0.0010734900000000, -0.0035530800000000 ] - [ 0.0007317400000000, -0.0010734900000000, -0.0035530800000000 ] - [ -0.0039393400000000, -0.0067054000000000, 0.0081848200000000 ] - [ -0.0000502100000000, 0.0000000000000000, 0.0002809400000000 ] - [ -0.0039393400000000, 0.0067054000000000, 0.0081848200000000 ] - [ -0.0136747500000000, 0.0097759500000000, 0.0116678600000000 ] - [ -0.0028196100000000, 0.0000000000000000, -0.0002671500000000 ] - [ -0.0136747500000000, -0.0097759500000000, 0.0116678600000000 ] - [ 0.0021387900000000, 0.0001337400000000, 0.0004272900000000 ] - [ 0.0022535500000000, 0.0000000000000000, 0.0006003000000000 ] - [ 0.0021387900000000, -0.0001337400000000, 0.0004272900000000 ] - [ -0.0038856100000000, 0.0005703400000000, 0.0017920300000000 ] - [ -0.0033817700000000, 0.0000000000000000, 0.0015616300000000 ] - [ -0.0038856100000000, -0.0005703400000000, 0.0017920300000000 ] - [ 0.0028539000000000, 0.0000000000000000, -0.0017527300000000 ] - [ 0.0029591700000000, -0.0000599000000000, -0.0016251500000000 ] - [ 0.0029591700000000, 0.0000599000000000, -0.0016251500000000 ] - [ -0.0020766300000000, -0.0000127000000000, 0.0003810300000000 ] - [ -0.0017703900000000, 0.0000000000000000, 0.0004978300000000 ] - [ -0.0020766300000000, 0.0000127000000000, 0.0003810300000000 ] - [ 0.0002487800000000, 0.0000000000000000, -0.0023695600000000 ] - [ 0.0021653800000000, 0.0000537000000000, -0.0006826900000000 ] - [ 0.0021653800000000, -0.0000537000000000, -0.0006826900000000 ] - [ -0.0003401700000000, 0.0001198300000000, -0.0002314400000000 ] - [ -0.0000716400000000, 0.0000000000000000, -0.0003456400000000 ] - [ -0.0003401700000000, -0.0001198300000000, -0.0002314400000000 ] - [ -0.0001625700000000, 0.0000000000000000, 0.0003095900000000 ] - [ -0.0001507800000000, 0.0001016000000000, 0.0003287700000000 ] - [ -0.0001507800000000, -0.0001016000000000, 0.0003287700000000 ] - [ -0.0023558300000000, 0.0000000000000000, -0.0006036100000000 ] - [ -0.0023165400000000, -0.0000118800000000, -0.0005607200000000 ] - [ -0.0023165400000000, 0.0000118800000000, -0.0005607200000000 ] - [ -0.0016964000000000, 0.0000000000000000, 0.0000380000000000 ] - [ -0.0011322700000000, 0.0002609500000000, -0.0000447500000000 ] - [ -0.0011322700000000, -0.0002609500000000, -0.0000447500000000 ] - [ 0.0008365500000000, 0.0004302300000000, -0.0002736100000000 ] - [ 0.0003886300000000, 0.0000000000000000, -0.0001525300000000 ] - [ 0.0008365500000000, -0.0004302300000000, -0.0002736100000000 ] - [ 0.0029895700000000, 0.0000000000000000, -0.0727731100000000 ] - [ 0.0049117200000000, 0.0012376000000000, -0.0102544100000000 ] - [ 0.0049117200000000, -0.0012376000000000, -0.0102544100000000 ] - [ -0.0022974800000000, 0.0000000000000000, 0.0092799300000000 ] - [ -0.0004264300000000, -0.0025319000000000, 0.0020625900000000 ] - [ -0.0004264300000000, 0.0025319000000000, 0.0020625900000000 ] - [ -0.0027863900000000, 0.0008718300000000, 0.0036480500000000 ] - [ 0.0018524200000000, 0.0000000000000000, 0.0017333700000000 ] - [ -0.0027863900000000, -0.0008718300000000, 0.0036480500000000 ] - [ 0.0045921000000000, 0.0066650300000000, 0.0122076800000000 ] - [ 0.0002976700000000, 0.0000000000000000, 0.0038481000000000 ] - [ 0.0045921000000000, -0.0066650300000000, 0.0122076800000000 ] - [ 0.0012607100000000, -0.0033904700000000, 0.0018864500000000 ] - [ -0.0001752800000000, 0.0000000000000000, 0.0005949400000000 ] - [ 0.0012607100000000, 0.0033904700000000, 0.0018864500000000 ] - [ -0.0002802200000000, 0.0000968500000000, -0.0004460900000000 ] - [ -0.0005421100000000, 0.0000000000000000, -0.0006672600000000 ] - [ -0.0002802200000000, -0.0000968500000000, -0.0004460900000000 ] - [ -0.0016566300000000, 0.0001743000000000, -0.0008019100000000 ] - [ -0.0019033400000000, 0.0000000000000000, -0.0006912300000000 ] - [ -0.0016566300000000, -0.0001743000000000, -0.0008019100000000 ] - [ 0.0027225500000000, 0.0000000000000000, 0.0008870800000000 ] - [ 0.0021328000000000, -0.0002859000000000, 0.0013284200000000 ] - [ 0.0021328000000000, 0.0002859000000000, 0.0013284200000000 ] - [ 0.0014544000000000, 0.0000000000000000, 0.0011846300000000 ] - [ 0.0005849500000000, -0.0001970400000000, 0.0004783200000000 ] - [ 0.0005849500000000, 0.0001970400000000, 0.0004783200000000 ] - [ 0.0001570600000000, 0.0000000000000000, 0.0008991900000000 ] - [ 0.0001337000000000, 0.0003535700000000, 0.0006042100000000 ] - [ 0.0001337000000000, -0.0003535700000000, 0.0006042100000000 ]- atom: 55 displacement: [ 0.0021583088545158, 0.0000000000000000, -0.0097643075990322 ] forces: - [ -0.0082560000000000, 0.0000000000000000, -0.0080326500000000 ] - [ 0.0037624000000000, 0.0016661300000000, 0.0008249400000000 ] - [ 0.0037624000000000, -0.0016661300000000, 0.0008249400000000 ] - [ -0.0044259700000000, 0.0000000000000000, 0.0016739000000000 ] - [ -0.0042184000000000, -0.0005236300000000, 0.0016576800000000 ] - [ -0.0042184000000000, 0.0005236300000000, 0.0016576800000000 ] - [ 0.0029422000000000, -0.0005768800000000, 0.0001683600000000 ] - [ 0.0031899200000000, 0.0000000000000000, -0.0012471900000000 ] - [ 0.0029422000000000, 0.0005768800000000, 0.0001683600000000 ] - [ -0.0072092000000000, 0.0000000000000000, -0.0027990100000000 ] - [ -0.0013589000000000, -0.0006123500000000, -0.0001251200000000 ] - [ -0.0013589000000000, 0.0006123500000000, -0.0001251200000000 ] - [ 0.0022156200000000, 0.0003262500000000, -0.0000068400000000 ] - [ 0.0019143800000000, 0.0000000000000000, -0.0005738300000000 ] - [ 0.0022156200000000, -0.0003262500000000, -0.0000068400000000 ] - [ -0.0011359500000000, 0.0000000000000000, 0.0039160400000000 ] - [ -0.0007790200000000, -0.0010500800000000, 0.0029524700000000 ] - [ -0.0007790200000000, 0.0010500800000000, 0.0029524700000000 ] - [ 0.0041611600000000, 0.0071042000000000, -0.0078700600000000 ] - [ 0.0001215200000000, 0.0000000000000000, 0.0003325500000000 ] - [ 0.0041611600000000, -0.0071042000000000, -0.0078700600000000 ] - [ 0.0090017800000000, -0.0093199500000000, -0.0126119600000000 ] - [ -0.0015835400000000, 0.0000000000000000, -0.0008822800000000 ] - [ 0.0090017800000000, 0.0093199500000000, -0.0126119600000000 ] - [ 0.0022752200000000, -0.0001351700000000, 0.0007016300000000 ] - [ 0.0021479400000000, 0.0000000000000000, 0.0005505100000000 ] - [ 0.0022752200000000, 0.0001351700000000, 0.0007016300000000 ] - [ -0.0024898600000000, -0.0005803300000000, 0.0011372700000000 ] - [ -0.0029952800000000, 0.0000000000000000, 0.0013569500000000 ] - [ -0.0024898600000000, 0.0005803300000000, 0.0011372700000000 ] - [ 0.0035236600000000, 0.0000000000000000, -0.0011615200000000 ] - [ 0.0034190500000000, 0.0000682300000000, -0.0012991800000000 ] - [ 0.0034190500000000, -0.0000682300000000, -0.0012991800000000 ] - [ -0.0018674900000000, 0.0000146400000000, 0.0010676000000000 ] - [ -0.0021708700000000, 0.0000000000000000, 0.0009388900000000 ] - [ -0.0018674900000000, -0.0000146400000000, 0.0010676000000000 ] - [ 0.0036847500000000, 0.0000000000000000, 0.0009334500000000 ] - [ 0.0017788300000000, -0.0000562800000000, -0.0007606500000000 ] - [ 0.0017788300000000, 0.0000562800000000, -0.0007606500000000 ] - [ 0.0002856400000000, -0.0001306000000000, -0.0003648700000000 ] - [ 0.0000002300000000, 0.0000000000000000, -0.0002607900000000 ] - [ 0.0002856400000000, 0.0001306000000000, -0.0003648700000000 ] - [ 0.0002342100000000, 0.0000000000000000, 0.0003005800000000 ] - [ 0.0002046800000000, -0.0000895600000000, 0.0002715800000000 ] - [ 0.0002046800000000, 0.0000895600000000, 0.0002715800000000 ] - [ -0.0020455100000000, 0.0000000000000000, -0.0005447500000000 ] - [ -0.0020976300000000, 0.0000141400000000, -0.0005663700000000 ] - [ -0.0020976300000000, -0.0000141400000000, -0.0005663700000000 ] - [ 0.0016927600000000, 0.0000000000000000, -0.0000373000000000 ] - [ 0.0011335900000000, -0.0002601600000000, 0.0000476100000000 ] - [ 0.0011335900000000, 0.0002601600000000, 0.0000476100000000 ] - [ -0.0008365900000000, -0.0004309100000000, 0.0002769400000000 ] - [ -0.0003883600000000, 0.0000000000000000, 0.0001547200000000 ] - [ -0.0008365900000000, 0.0004309100000000, 0.0002769400000000 ] - [ -0.0041156400000000, 0.0000000000000000, 0.0720188500000000 ] - [ -0.0060384100000000, -0.0013540000000000, 0.0094201100000000 ] - [ -0.0060384100000000, 0.0013540000000000, 0.0094201100000000 ] - [ -0.0018204800000000, 0.0000000000000000, -0.0113886800000000 ] - [ -0.0036008500000000, 0.0025331700000000, -0.0040689000000000 ] - [ -0.0036008500000000, -0.0025331700000000, -0.0040689000000000 ] - [ 0.0068335300000000, -0.0008617600000000, -0.0016563500000000 ] - [ 0.0022295900000000, 0.0000000000000000, 0.0002568100000000 ] - [ 0.0068335300000000, 0.0008617600000000, -0.0016563500000000 ] - [ -0.0034264600000000, -0.0064721500000000, -0.0113058800000000 ] - [ 0.0008702800000000, 0.0000000000000000, -0.0029786800000000 ] - [ -0.0034264600000000, 0.0064721500000000, -0.0113058800000000 ] - [ -0.0012606300000000, 0.0035056900000000, -0.0018918100000000 ] - [ 0.0001728800000000, 0.0000000000000000, -0.0005957400000000 ] - [ -0.0012606300000000, -0.0035056900000000, -0.0018918100000000 ] - [ -0.0008448300000000, 0.0000241100000000, -0.0003985200000000 ] - [ -0.0006327000000000, 0.0000000000000000, -0.0001916500000000 ] - [ -0.0008448300000000, -0.0000241100000000, -0.0003985200000000 ] - [ -0.0023772600000000, -0.0001801200000000, -0.0012010300000000 ] - [ -0.0021789400000000, 0.0000000000000000, -0.0013029600000000 ] - [ -0.0023772600000000, 0.0001801200000000, -0.0012010300000000 ] - [ 0.0013589500000000, 0.0000000000000000, 0.0011071600000000 ] - [ 0.0019007500000000, 0.0002915400000000, 0.0006759300000000 ] - [ 0.0019007500000000, -0.0002915400000000, 0.0006759300000000 ] - [ -0.0002769300000000, 0.0000000000000000, -0.0003185500000000 ] - [ 0.0005399200000000, 0.0000754900000000, 0.0003696500000000 ] - [ 0.0005399200000000, -0.0000754900000000, 0.0003696500000000 ] - [ -0.0001539300000000, 0.0000000000000000, -0.0009033800000000 ] - [ -0.0001339000000000, -0.0004731900000000, -0.0006049500000000 ] - [ -0.0001339000000000, 0.0004731900000000, -0.0006049500000000 ]- atom: 58 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0013785300000000, 0.0000000000000000, 0.0033312300000000 ] - [ 0.0027506700000000, -0.0004869200000000, -0.0001480200000000 ] - [ 0.0027506700000000, 0.0004869200000000, -0.0001480200000000 ] - [ -0.0045453500000000, 0.0000000000000000, 0.0006589200000000 ] - [ -0.0033860400000000, -0.0005875100000000, 0.0012236400000000 ] - [ -0.0033860400000000, 0.0005875100000000, 0.0012236400000000 ] - [ 0.0156531700000000, -0.0129279200000000, 0.0103827200000000 ] - [ 0.0043011400000000, 0.0000000000000000, -0.0004600800000000 ] - [ 0.0156531700000000, 0.0129279200000000, 0.0103827200000000 ] - [ 0.0200955200000000, 0.0000000000000000, -0.0209350900000000 ] - [ -0.0003512900000000, 0.0010731600000000, 0.0030226000000000 ] - [ -0.0003512900000000, -0.0010731600000000, 0.0030226000000000 ] - [ -0.0005846300000000, -0.0015479700000000, -0.0017790900000000 ] - [ 0.0015738500000000, 0.0000000000000000, -0.0009381100000000 ] - [ -0.0005846300000000, 0.0015479700000000, -0.0017790900000000 ] - [ 0.0636253100000000, 0.0000000000000000, -0.0162699500000000 ] - [ 0.0015107600000000, -0.0012690900000000, -0.0000106400000000 ] - [ 0.0015107600000000, 0.0012690900000000, -0.0000106400000000 ] - [ 0.0034581600000000, -0.0028962700000000, -0.0017111000000000 ] - [ 0.0011898700000000, 0.0000000000000000, 0.0005268400000000 ] - [ 0.0034581600000000, 0.0028962700000000, -0.0017111000000000 ] - [ 0.0003581400000000, -0.0001376200000000, 0.0011819900000000 ] - [ -0.0010283000000000, 0.0000000000000000, 0.0000967800000000 ] - [ 0.0003581400000000, 0.0001376200000000, 0.0011819900000000 ] - [ 0.0014779500000000, 0.0001627000000000, 0.0002515500000000 ] - [ 0.0016905100000000, 0.0000000000000000, 0.0004135800000000 ] - [ 0.0014779500000000, -0.0001627000000000, 0.0002515500000000 ] - [ -0.0042285500000000, 0.0007938700000000, 0.0013401300000000 ] - [ -0.0034264400000000, 0.0000000000000000, 0.0013089900000000 ] - [ -0.0042285500000000, -0.0007938700000000, 0.0013401300000000 ] - [ 0.0023027900000000, 0.0000000000000000, -0.0016477000000000 ] - [ 0.0021530900000000, -0.0002378600000000, -0.0015706000000000 ] - [ 0.0021530900000000, 0.0002378600000000, -0.0015706000000000 ] - [ -0.0033687200000000, -0.0000425300000000, 0.0000054200000000 ] - [ -0.0028485600000000, 0.0000000000000000, 0.0003530500000000 ] - [ -0.0033687200000000, 0.0000425300000000, 0.0000054200000000 ] - [ -0.0005807400000000, 0.0000000000000000, -0.0010555400000000 ] - [ 0.0014979100000000, 0.0004199900000000, -0.0006414100000000 ] - [ 0.0014979100000000, -0.0004199900000000, -0.0006414100000000 ] - [ -0.0009919800000000, 0.0002393000000000, -0.0003662500000000 ] - [ -0.0007581700000000, 0.0000000000000000, -0.0003945800000000 ] - [ -0.0009919800000000, -0.0002393000000000, -0.0003662500000000 ] - [ -0.0008197400000000, 0.0000000000000000, 0.0003238900000000 ] - [ -0.0008052400000000, 0.0001342200000000, 0.0002862100000000 ] - [ -0.0008052400000000, -0.0001342200000000, 0.0002862100000000 ] - [ -0.0029103000000000, 0.0000000000000000, -0.0008911400000000 ] - [ -0.0028277700000000, 0.0000144200000000, -0.0008173600000000 ] - [ -0.0028277700000000, -0.0000144200000000, -0.0008173600000000 ] - [ 0.0004229900000000, 0.0000000000000000, 0.0009191800000000 ] - [ -0.0000136200000000, -0.0003343600000000, 0.0006130200000000 ] - [ -0.0000136200000000, 0.0003343600000000, 0.0006130200000000 ] - [ 0.0006190700000000, 0.0001928200000000, 0.0001719400000000 ] - [ 0.0003894400000000, 0.0000000000000000, 0.0001056900000000 ] - [ 0.0006190700000000, -0.0001928200000000, 0.0001719400000000 ] - [ -0.0084935000000000, 0.0000000000000000, -0.0024644800000000 ] - [ -0.0037218600000000, 0.0025157800000000, 0.0004943800000000 ] - [ -0.0037218600000000, -0.0025157800000000, 0.0004943800000000 ] - [ -0.1270805400000000, 0.0000000000000000, 0.0227400500000000 ] - [ -0.0084912500000000, -0.0020335000000000, -0.0057763900000000 ] - [ -0.0084912500000000, 0.0020335000000000, -0.0057763900000000 ] - [ 0.0048690500000000, 0.0042491500000000, 0.0036982600000000 ] - [ 0.0017821900000000, 0.0000000000000000, 0.0010340600000000 ] - [ 0.0048690500000000, -0.0042491500000000, 0.0036982600000000 ] - [ 0.0019542700000000, 0.0069022600000000, -0.0042115000000000 ] - [ -0.0001535000000000, 0.0000000000000000, 0.0000704900000000 ] - [ 0.0019542700000000, -0.0069022600000000, -0.0042115000000000 ] - [ 0.0090360300000000, -0.0074484100000000, -0.0017040100000000 ] - [ 0.0003844400000000, 0.0000000000000000, -0.0004434000000000 ] - [ 0.0090360300000000, 0.0074484100000000, -0.0017040100000000 ] - [ 0.0006551400000000, 0.0000783200000000, 0.0002133800000000 ] - [ 0.0002128300000000, 0.0000000000000000, -0.0001139400000000 ] - [ 0.0006551400000000, -0.0000783200000000, 0.0002133800000000 ] - [ -0.0005903000000000, 0.0000649600000000, -0.0008841200000000 ] - [ -0.0009335600000000, 0.0000000000000000, -0.0005971300000000 ] - [ -0.0005903000000000, -0.0000649600000000, -0.0008841200000000 ] - [ 0.0040204200000000, 0.0000000000000000, 0.0005578800000000 ] - [ 0.0031771600000000, -0.0005954200000000, 0.0013104700000000 ] - [ 0.0031771600000000, 0.0005954200000000, 0.0013104700000000 ] - [ 0.0022551000000000, 0.0000000000000000, 0.0014973200000000 ] - [ 0.0012983600000000, -0.0002534000000000, 0.0007046100000000 ] - [ 0.0012983600000000, 0.0002534000000000, 0.0007046100000000 ] - [ 0.0024823700000000, 0.0000000000000000, 0.0002761700000000 ] - [ 0.0016279900000000, 0.0009985100000000, 0.0007186800000000 ] - [ 0.0016279900000000, -0.0009985100000000, 0.0007186800000000 ]- atom: 58 displacement: [ -0.0099999487347002, 0.0000000000000000, 0.0000320203586564 ] forces: - [ 0.0030346600000000, 0.0000000000000000, -0.0021932200000000 ] - [ 0.0016798100000000, 0.0004892900000000, 0.0012751100000000 ] - [ 0.0016798100000000, -0.0004892900000000, 0.0012751100000000 ] - [ -0.0018287500000000, 0.0000000000000000, 0.0022729500000000 ] - [ -0.0029872200000000, 0.0005946400000000, 0.0017183600000000 ] - [ -0.0029872200000000, -0.0005946400000000, 0.0017183600000000 ] - [ -0.0092950300000000, 0.0132065200000000, -0.0135124800000000 ] - [ 0.0020718200000000, 0.0000000000000000, -0.0024730600000000 ] - [ -0.0092950300000000, -0.0132065200000000, -0.0135124800000000 ] - [ -0.0245478100000000, 0.0000000000000000, 0.0232227700000000 ] - [ -0.0035948900000000, -0.0010788300000000, -0.0015629200000000 ] - [ -0.0035948900000000, 0.0010788300000000, -0.0015629200000000 ] - [ 0.0045370500000000, 0.0015595700000000, 0.0003320300000000 ] - [ 0.0023718400000000, 0.0000000000000000, -0.0005040000000000 ] - [ 0.0045370500000000, -0.0015595700000000, 0.0003320300000000 ] - [ -0.0609544100000000, 0.0000000000000000, 0.0147165300000000 ] - [ -0.0015618800000000, 0.0012741300000000, -0.0005894400000000 ] - [ -0.0015618800000000, -0.0012741300000000, -0.0005894400000000 ] - [ -0.0033982700000000, 0.0028814000000000, 0.0023072600000000 ] - [ -0.0011219600000000, 0.0000000000000000, 0.0000765300000000 ] - [ -0.0033982700000000, -0.0028814000000000, 0.0023072600000000 ] - [ -0.0047924500000000, 0.0001307300000000, -0.0023052700000000 ] - [ -0.0033879900000000, 0.0000000000000000, -0.0012429400000000 ] - [ -0.0047924500000000, -0.0001307300000000, -0.0023052700000000 ] - [ 0.0029526400000000, -0.0001664600000000, 0.0008753900000000 ] - [ 0.0027272800000000, 0.0000000000000000, 0.0007321400000000 ] - [ 0.0029526400000000, 0.0001664600000000, 0.0008753900000000 ] - [ -0.0021462200000000, -0.0008006000000000, 0.0015985600000000 ] - [ -0.0029448800000000, 0.0000000000000000, 0.0016250300000000 ] - [ -0.0021462200000000, 0.0008006000000000, 0.0015985600000000 ] - [ 0.0040691100000000, 0.0000000000000000, -0.0012873600000000 ] - [ 0.0042205900000000, 0.0002464300000000, -0.0013735900000000 ] - [ 0.0042205900000000, -0.0002464300000000, -0.0013735900000000 ] - [ -0.0005808500000000, 0.0000445400000000, 0.0014474900000000 ] - [ -0.0011007200000000, 0.0000000000000000, 0.0010858100000000 ] - [ -0.0005808500000000, -0.0000445400000000, 0.0014474900000000 ] - [ 0.0045426900000000, 0.0000000000000000, -0.0003885900000000 ] - [ 0.0024477800000000, -0.0004220500000000, -0.0008103100000000 ] - [ 0.0024477800000000, 0.0004220500000000, -0.0008103100000000 ] - [ 0.0009442100000000, -0.0002546400000000, -0.0002338000000000 ] - [ 0.0006889000000000, 0.0000000000000000, -0.0002149900000000 ] - [ 0.0009442100000000, 0.0002546400000000, -0.0002338000000000 ] - [ 0.0008884500000000, 0.0000000000000000, 0.0002830800000000 ] - [ 0.0008554500000000, -0.0001224300000000, 0.0003115200000000 ] - [ 0.0008554500000000, 0.0001224300000000, 0.0003115200000000 ] - [ -0.0015073000000000, 0.0000000000000000, -0.0002561200000000 ] - [ -0.0016026200000000, -0.0000119100000000, -0.0003101600000000 ] - [ -0.0016026200000000, 0.0000119100000000, -0.0003101600000000 ] - [ -0.0004175200000000, 0.0000000000000000, -0.0009224600000000 ] - [ 0.0000128900000000, 0.0003348100000000, -0.0006119300000000 ] - [ 0.0000128900000000, -0.0003348100000000, -0.0006119300000000 ] - [ -0.0006182800000000, -0.0001933900000000, -0.0001724800000000 ] - [ -0.0003886300000000, 0.0000000000000000, -0.0001062700000000 ] - [ -0.0006182800000000, 0.0001933900000000, -0.0001724800000000 ] - [ 0.0073245300000000, 0.0000000000000000, 0.0015927000000000 ] - [ 0.0025946000000000, -0.0026299400000000, -0.0013360100000000 ] - [ 0.0025946000000000, 0.0026299400000000, -0.0013360100000000 ] - [ 0.1207788500000000, 0.0000000000000000, -0.0242852600000000 ] - [ 0.0044473700000000, 0.0020225900000000, 0.0037701900000000 ] - [ 0.0044473700000000, -0.0020225900000000, 0.0037701900000000 ] - [ -0.0007982300000000, -0.0042284800000000, -0.0016727200000000 ] - [ 0.0023092400000000, 0.0000000000000000, 0.0009689900000000 ] - [ -0.0007982300000000, 0.0042284800000000, -0.0016727200000000 ] - [ -0.0007976700000000, -0.0067697300000000, 0.0050431700000000 ] - [ 0.0013333600000000, 0.0000000000000000, 0.0007835100000000 ] - [ -0.0007976700000000, 0.0067697300000000, 0.0050431700000000 ] - [ -0.0091091900000000, 0.0076490300000000, 0.0017290800000000 ] - [ -0.0003869000000000, 0.0000000000000000, 0.0004400300000000 ] - [ -0.0091091900000000, -0.0076490300000000, 0.0017290800000000 ] - [ -0.0017822400000000, 0.0000429200000000, -0.0010582700000000 ] - [ -0.0013879600000000, 0.0000000000000000, -0.0007445800000000 ] - [ -0.0017822400000000, -0.0000429200000000, -0.0010582700000000 ] - [ -0.0034498000000000, -0.0000700200000000, -0.0011253400000000 ] - [ -0.0031526800000000, 0.0000000000000000, -0.0014054500000000 ] - [ -0.0034498000000000, 0.0000700200000000, -0.0011253400000000 ] - [ 0.0000637600000000, 0.0000000000000000, 0.0014510400000000 ] - [ 0.0008640800000000, 0.0006013700000000, 0.0006980500000000 ] - [ 0.0008640800000000, -0.0006013700000000, 0.0006980500000000 ] - [ -0.0010842900000000, 0.0000000000000000, -0.0006451100000000 ] - [ -0.0001697000000000, 0.0001339700000000, 0.0001387400000000 ] - [ -0.0001697000000000, -0.0001339700000000, 0.0001387400000000 ] - [ -0.0024812500000000, 0.0000000000000000, -0.0002786200000000 ] - [ -0.0016276200000000, -0.0011211700000000, -0.0007217800000000 ] - [ -0.0016276200000000, 0.0011211700000000, -0.0007217800000000 ]- atom: 58 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022111200000000, 0.0009822200000000, 0.0005612000000000 ] - [ 0.0019155900000000, -0.0009830000000000, -0.0002065800000000 ] - [ 0.0025138900000000, -0.0009837300000000, 0.0013311800000000 ] - [ -0.0031883600000000, 0.0011414600000000, 0.0014694300000000 ] - [ -0.0041951700000000, -0.0007251700000000, 0.0016376400000000 ] - [ -0.0021846800000000, -0.0007313400000000, 0.0013045800000000 ] - [ -0.0097832000000000, 0.0249457300000000, -0.0202639200000000 ] - [ 0.0031899500000000, -0.0040601900000000, -0.0014625900000000 ] - [ 0.0154814000000000, 0.0240489900000000, 0.0166375000000000 ] - [ -0.0019111100000000, 0.0036831500000000, 0.0006506500000000 ] - [ -0.0012159600000000, -0.0023838400000000, -0.0009802000000000 ] - [ -0.0027213400000000, -0.0023776800000000, 0.0024320800000000 ] - [ 0.0026443700000000, 0.0010416600000000, -0.0003297200000000 ] - [ 0.0019696000000000, -0.0010315700000000, -0.0007216700000000 ] - [ 0.0013091100000000, 0.0010314800000000, -0.0011209700000000 ] - [ -0.0001835800000000, 0.0038845700000000, -0.0002605000000000 ] - [ -0.0016077700000000, -0.0019162000000000, 0.0002293300000000 ] - [ 0.0015526700000000, -0.0019246800000000, -0.0008204500000000 ] - [ -0.0006572800000000, -0.0012938300000000, -0.0022753200000000 ] - [ 0.0000343100000000, -0.0025304600000000, 0.0003040400000000 ] - [ 0.0007196200000000, -0.0013185000000000, 0.0028998500000000 ] - [ -0.0020954800000000, 0.0007116600000000, -0.0010807100000000 ] - [ -0.0022071300000000, -0.0012328900000000, -0.0005728800000000 ] - [ -0.0023274500000000, 0.0007076200000000, -0.0000493200000000 ] - [ 0.0025974900000000, 0.0001742000000000, 0.0007415000000000 ] - [ 0.0022072600000000, -0.0003458000000000, 0.0005731900000000 ] - [ 0.0018298700000000, 0.0001763000000000, 0.0003849600000000 ] - [ -0.0034699700000000, 0.0007136100000000, 0.0016402500000000 ] - [ -0.0031848600000000, -0.0010863000000000, 0.0014669700000000 ] - [ -0.0029077700000000, 0.0007168000000000, 0.0012995300000000 ] - [ 0.0031846900000000, 0.0000423100000000, -0.0014665700000000 ] - [ 0.0032958800000000, 0.0000151900000000, -0.0015419200000000 ] - [ 0.0030738400000000, 0.0000056100000000, -0.0014004000000000 ] - [ -0.0019090500000000, 0.0000151500000000, 0.0007950200000000 ] - [ -0.0019771800000000, -0.0000642500000000, 0.0007191500000000 ] - [ -0.0020434800000000, 0.0000120300000000, 0.0006570200000000 ] - [ 0.0019743900000000, 0.0016724200000000, -0.0007259100000000 ] - [ 0.0041302900000000, -0.0009671600000000, -0.0010902000000000 ] - [ -0.0001842200000000, -0.0009651600000000, -0.0003594300000000 ] - [ -0.0000674000000000, 0.0002243100000000, -0.0003463800000000 ] - [ -0.0000354200000000, -0.0004881500000000, -0.0003045700000000 ] - [ 0.0000141300000000, 0.0002364800000000, -0.0002526800000000 ] - [ 0.0000330300000000, 0.0001452600000000, 0.0003037800000000 ] - [ -0.0000521400000000, -0.0000545200000000, 0.0003279900000000 ] - [ 0.0000997900000000, -0.0000677200000000, 0.0002703500000000 ] - [ -0.0022091900000000, 0.0001730900000000, -0.0005739300000000 ] - [ -0.0021799900000000, -0.0000864800000000, -0.0005948500000000 ] - [ -0.0022513500000000, -0.0000893900000000, -0.0005331300000000 ] - [ 0.0000027300000000, -0.0020252000000000, 0.0000013000000000 ] - [ -0.0004288400000000, 0.0009074500000000, -0.0010637100000000 ] - [ 0.0004269300000000, 0.0009057200000000, 0.0010664500000000 ] - [ 0.0001339900000000, -0.0000831500000000, 0.0000754800000000 ] - [ 0.0000007200000000, 0.0001679700000000, 0.0000004900000000 ] - [ -0.0001331600000000, -0.0000814700000000, -0.0000746400000000 ] - [ -0.0006089500000000, -0.0066015400000000, -0.0004341800000000 ] - [ -0.0019285100000000, 0.0040967000000000, 0.0018776000000000 ] - [ 0.0007857800000000, 0.0042032500000000, -0.0027095000000000 ] - [ -0.0012114500000000, -0.0664609100000000, -0.0002895800000000 ] - [ 0.0000003800000000, 0.0127888500000000, 0.0009557400000000 ] - [ -0.0040686400000000, 0.0126704400000000, -0.0029896900000000 ] - [ 0.0062638700000000, -0.0009933800000000, -0.0009014200000000 ] - [ 0.0020439100000000, 0.0016613400000000, 0.0010004600000000 ] - [ -0.0022009500000000, -0.0009727700000000, 0.0028857500000000 ] - [ 0.0019507000000000, -0.0020188700000000, 0.0016222600000000 ] - [ 0.0005876600000000, 0.0029941900000000, 0.0004271400000000 ] - [ -0.0008267400000000, -0.0021138300000000, -0.0007667200000000 ] - [ -0.0093660700000000, -0.0002303700000000, 0.0069936900000000 ] - [ -0.0000030900000000, 0.0031015500000000, -0.0000050100000000 ] - [ 0.0093295200000000, -0.0003345700000000, -0.0069733400000000 ] - [ -0.0007947300000000, 0.0000639600000000, -0.0006555000000000 ] - [ -0.0005867100000000, -0.0000152000000000, -0.0004296500000000 ] - [ -0.0003307400000000, -0.0000568800000000, -0.0001901800000000 ] - [ -0.0020856700000000, 0.0001215200000000, -0.0010158200000000 ] - [ -0.0020418300000000, -0.0002599600000000, -0.0010004900000000 ] - [ -0.0019506100000000, 0.0001272600000000, -0.0009922300000000 ] - [ 0.0020452100000000, -0.0001286900000000, 0.0010013500000000 ] - [ 0.0014245100000000, 0.0000157800000000, 0.0018711100000000 ] - [ 0.0026156900000000, 0.0000132400000000, 0.0001374400000000 ] - [ 0.0005892100000000, -0.0002427800000000, 0.0004311800000000 ] - [ -0.0001578700000000, 0.0000576300000000, -0.0000316900000000 ] - [ 0.0012856800000000, 0.0001788200000000, 0.0008782900000000 ] - [ 0.0000007800000000, 0.0000845600000000, -0.0000012900000000 ] - [ 0.0002515900000000, -0.0002296200000000, -0.0006131800000000 ] - [ -0.0002460700000000, -0.0001043000000000, 0.0006096800000000 ]- atom: 58 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ 0.0025396500000000, 0.0000000000000000, -0.0007962100000000 ] - [ 0.0022188900000000, -0.0003423500000000, -0.0001515200000000 ] - [ 0.0022188900000000, 0.0003423500000000, -0.0001515200000000 ] - [ -0.0034510200000000, 0.0000000000000000, 0.0024766400000000 ] - [ -0.0040079600000000, -0.0002613700000000, 0.0017958500000000 ] - [ -0.0040079600000000, 0.0002613700000000, 0.0017958500000000 ] - [ 0.0088958000000000, -0.0098358200000000, 0.0113273200000000 ] - [ 0.0035500200000000, 0.0000000000000000, -0.0004810400000000 ] - [ 0.0088958000000000, 0.0098358200000000, 0.0113273200000000 ] - [ -0.0281210600000000, 0.0000000000000000, 0.0375153800000000 ] - [ -0.0013885200000000, -0.0003588900000000, 0.0027990300000000 ] - [ -0.0013885200000000, 0.0003588900000000, 0.0027990300000000 ] - [ 0.0034245400000000, 0.0011087900000000, -0.0001781600000000 ] - [ 0.0020585300000000, 0.0000000000000000, -0.0006753100000000 ] - [ 0.0034245400000000, -0.0011087900000000, -0.0001781600000000 ] - [ -0.0266253000000000, 0.0000000000000000, 0.0079822800000000 ] - [ 0.0004490800000000, 0.0004369500000000, 0.0005176000000000 ] - [ 0.0004490800000000, -0.0004369500000000, 0.0005176000000000 ] - [ -0.0002526100000000, -0.0017915100000000, 0.0012424400000000 ] - [ 0.0001490600000000, 0.0000000000000000, 0.0009744900000000 ] - [ -0.0002526100000000, 0.0017915100000000, 0.0012424400000000 ] - [ -0.0018862900000000, 0.0003752400000000, -0.0026631400000000 ] - [ -0.0018572900000000, 0.0000000000000000, -0.0003112200000000 ] - [ -0.0018862900000000, -0.0003752400000000, -0.0026631400000000 ] - [ 0.0021764000000000, -0.0001422100000000, 0.0005396700000000 ] - [ 0.0020917700000000, 0.0000000000000000, 0.0004088300000000 ] - [ 0.0021764000000000, 0.0001422100000000, 0.0005396700000000 ] - [ -0.0015247700000000, -0.0012335300000000, 0.0016393400000000 ] - [ -0.0030434300000000, 0.0000000000000000, 0.0017091000000000 ] - [ -0.0015247700000000, 0.0012335300000000, 0.0016393400000000 ] - [ 0.0033338600000000, 0.0000000000000000, -0.0014301200000000 ] - [ 0.0034221300000000, 0.0001331000000000, -0.0014491100000000 ] - [ 0.0034221300000000, -0.0001331000000000, -0.0014491100000000 ] - [ -0.0018460300000000, -0.0000169200000000, 0.0010090600000000 ] - [ -0.0021833800000000, 0.0000000000000000, 0.0008779400000000 ] - [ -0.0018460300000000, 0.0000169200000000, 0.0010090600000000 ] - [ 0.0023911300000000, 0.0000000000000000, 0.0013106200000000 ] - [ 0.0005526100000000, 0.0002905300000000, 0.0000439500000000 ] - [ 0.0005526100000000, -0.0002905300000000, 0.0000439500000000 ] - [ 0.0000990800000000, -0.0001407200000000, -0.0003453600000000 ] - [ -0.0004549400000000, 0.0000000000000000, -0.0003204100000000 ] - [ 0.0000990800000000, 0.0001407200000000, -0.0003453600000000 ] - [ 0.0003008000000000, 0.0000000000000000, 0.0002838300000000 ] - [ 0.0003133200000000, -0.0002138900000000, 0.0003189200000000 ] - [ 0.0003133200000000, 0.0002138900000000, 0.0003189200000000 ] - [ -0.0021871500000000, 0.0000000000000000, -0.0005683800000000 ] - [ -0.0022380700000000, -0.0000069500000000, -0.0006234900000000 ] - [ -0.0022380700000000, 0.0000069500000000, -0.0006234900000000 ] - [ 0.0007872700000000, 0.0000000000000000, 0.0028749500000000 ] - [ 0.0001366400000000, -0.0001071300000000, 0.0007946500000000 ] - [ 0.0001366400000000, 0.0001071300000000, 0.0007946500000000 ] - [ 0.0000519400000000, -0.0000781200000000, 0.0001083900000000 ] - [ 0.0001214700000000, 0.0000000000000000, 0.0001289400000000 ] - [ 0.0000519400000000, 0.0000781200000000, 0.0001083900000000 ] - [ 0.0023623700000000, 0.0000000000000000, 0.0106656300000000 ] - [ -0.0030408300000000, 0.0017663700000000, 0.0017472800000000 ] - [ -0.0030408300000000, -0.0017663700000000, 0.0017472800000000 ] - [ 0.0479554900000000, 0.0000000000000000, -0.0673111100000000 ] - [ -0.0053040400000000, -0.0014936300000000, -0.0059532200000000 ] - [ -0.0053040400000000, 0.0014936300000000, -0.0059532200000000 ] - [ 0.0040242900000000, -0.0027646600000000, -0.0030575200000000 ] - [ 0.0021290600000000, 0.0000000000000000, 0.0000937300000000 ] - [ 0.0040242900000000, 0.0027646600000000, -0.0030575200000000 ] - [ -0.0013034100000000, -0.0028810300000000, 0.0037279700000000 ] - [ -0.0000780100000000, 0.0000000000000000, 0.0010631200000000 ] - [ -0.0013034100000000, 0.0028810300000000, 0.0037279700000000 ] - [ -0.0027399700000000, 0.0074600700000000, -0.0078732400000000 ] - [ -0.0001712800000000, 0.0000000000000000, -0.0013972100000000 ] - [ -0.0027399700000000, -0.0074600700000000, -0.0078732400000000 ] - [ -0.0007600500000000, 0.0000650800000000, -0.0003462800000000 ] - [ -0.0004986900000000, 0.0000000000000000, -0.0001347300000000 ] - [ -0.0007600500000000, -0.0000650800000000, -0.0003462800000000 ] - [ -0.0022087400000000, -0.0000057300000000, -0.0011849300000000 ] - [ -0.0018879100000000, 0.0000000000000000, -0.0014953700000000 ] - [ -0.0022087400000000, 0.0000057300000000, -0.0011849300000000 ] - [ 0.0011785700000000, 0.0000000000000000, 0.0002506700000000 ] - [ 0.0020645700000000, 0.0009770300000000, -0.0002182500000000 ] - [ 0.0020645700000000, -0.0009770300000000, -0.0002182500000000 ] - [ 0.0000208800000000, 0.0000000000000000, 0.0000429700000000 ] - [ 0.0007673200000000, 0.0001913800000000, 0.0007670400000000 ] - [ 0.0007673200000000, -0.0001913800000000, 0.0007670400000000 ] - [ -0.0005405700000000, 0.0000000000000000, -0.0006430100000000 ] - [ -0.0000302700000000, -0.0007696300000000, -0.0008817500000000 ] - [ -0.0000302700000000, 0.0007696300000000, -0.0008817500000000 ]- atom: 58 displacement: [ 0.0021583088545158, 0.0000000000000000, -0.0097643075990322 ] forces: - [ 0.0018620800000000, 0.0000000000000000, 0.0019293100000000 ] - [ 0.0021937500000000, 0.0003436000000000, 0.0012780900000000 ] - [ 0.0021937500000000, -0.0003436000000000, 0.0012780900000000 ] - [ -0.0029311800000000, 0.0000000000000000, 0.0004395600000000 ] - [ -0.0023751600000000, 0.0002666300000000, 0.0011309600000000 ] - [ -0.0023751600000000, -0.0002666300000000, 0.0011309600000000 ] - [ -0.0025957000000000, 0.0099299400000000, -0.0142103900000000 ] - [ 0.0028306400000000, 0.0000000000000000, -0.0024327800000000 ] - [ -0.0025957000000000, -0.0099299400000000, -0.0142103900000000 ] - [ 0.0227892100000000, 0.0000000000000000, -0.0347179100000000 ] - [ -0.0025496500000000, 0.0003509500000000, -0.0013475600000000 ] - [ -0.0025496500000000, -0.0003509500000000, -0.0013475600000000 ] - [ 0.0005234000000000, -0.0011025200000000, -0.0012639700000000 ] - [ 0.0018825600000000, 0.0000000000000000, -0.0007596200000000 ] - [ 0.0005234000000000, 0.0011025200000000, -0.0012639700000000 ] - [ 0.0270156700000000, 0.0000000000000000, -0.0085382300000000 ] - [ -0.0005007200000000, -0.0004257200000000, -0.0011145300000000 ] - [ -0.0005007200000000, 0.0004257200000000, -0.0011145300000000 ] - [ 0.0003276700000000, 0.0018210100000000, -0.0005990000000000 ] - [ -0.0000727900000000, 0.0000000000000000, -0.0003699400000000 ] - [ 0.0003276700000000, -0.0018210100000000, -0.0005990000000000 ] - [ -0.0025329200000000, -0.0003877800000000, 0.0015361300000000 ] - [ -0.0025415600000000, 0.0000000000000000, -0.0008419600000000 ] - [ -0.0025329200000000, 0.0003877800000000, 0.0015361300000000 ] - [ 0.0022357000000000, 0.0001403500000000, 0.0005873800000000 ] - [ 0.0023077900000000, 0.0000000000000000, 0.0007400900000000 ] - [ 0.0022357000000000, -0.0001403500000000, 0.0005873800000000 ] - [ -0.0048506100000000, 0.0012270700000000, 0.0012827100000000 ] - [ -0.0033321600000000, 0.0000000000000000, 0.0012070600000000 ] - [ -0.0048506100000000, -0.0012270700000000, 0.0012827100000000 ] - [ 0.0030423500000000, 0.0000000000000000, -0.0014904800000000 ] - [ 0.0029558300000000, -0.0001241500000000, -0.0014809000000000 ] - [ 0.0029558300000000, 0.0001241500000000, -0.0014809000000000 ] - [ -0.0020985200000000, 0.0000194300000000, 0.0004356000000000 ] - [ -0.0017616200000000, 0.0000000000000000, 0.0005532100000000 ] - [ -0.0020985200000000, -0.0000194300000000, 0.0004356000000000 ] - [ 0.0015522500000000, 0.0000000000000000, -0.0027378600000000 ] - [ 0.0033928200000000, -0.0002935300000000, -0.0014904700000000 ] - [ 0.0033928200000000, 0.0002935300000000, -0.0014904700000000 ] - [ -0.0001556600000000, 0.0001296200000000, -0.0002548300000000 ] - [ 0.0003817500000000, 0.0000000000000000, -0.0002897700000000 ] - [ -0.0001556600000000, -0.0001296200000000, -0.0002548300000000 ] - [ -0.0002275000000000, 0.0000000000000000, 0.0003214100000000 ] - [ -0.0002590600000000, 0.0002263300000000, 0.0002764200000000 ] - [ -0.0002590600000000, -0.0002263300000000, 0.0002764200000000 ] - [ -0.0022140600000000, 0.0000000000000000, -0.0005858300000000 ] - [ -0.0021751900000000, 0.0000091500000000, -0.0005098400000000 ] - [ -0.0021751900000000, -0.0000091500000000, -0.0005098400000000 ] - [ -0.0007990200000000, 0.0000000000000000, -0.0028968400000000 ] - [ -0.0001369100000000, 0.0001070600000000, -0.0007934000000000 ] - [ -0.0001369100000000, -0.0001070600000000, -0.0007934000000000 ] - [ -0.0000499200000000, 0.0000773300000000, -0.0001094800000000 ] - [ -0.0001194000000000, 0.0000000000000000, -0.0001300200000000 ] - [ -0.0000499200000000, -0.0000773300000000, -0.0001094800000000 ] - [ -0.0035307700000000, 0.0000000000000000, -0.0114096600000000 ] - [ 0.0019130600000000, -0.0018748500000000, -0.0025864800000000 ] - [ 0.0019130600000000, 0.0018748500000000, -0.0025864800000000 ] - [ -0.0510550800000000, 0.0000000000000000, 0.0638431300000000 ] - [ 0.0012599000000000, 0.0014809100000000, 0.0039229200000000 ] - [ 0.0012599000000000, -0.0014809100000000, 0.0039229200000000 ] - [ 0.0000263200000000, 0.0027602800000000, 0.0050489700000000 ] - [ 0.0019546000000000, 0.0000000000000000, 0.0018972400000000 ] - [ 0.0000263200000000, -0.0027602800000000, 0.0050489700000000 ] - [ 0.0024434100000000, 0.0029939600000000, -0.0028781200000000 ] - [ 0.0012531300000000, 0.0000000000000000, -0.0002060400000000 ] - [ 0.0024434100000000, -0.0029939600000000, -0.0028781200000000 ] - [ 0.0027315700000000, -0.0073400000000000, 0.0078504000000000 ] - [ 0.0001673400000000, 0.0000000000000000, 0.0013873300000000 ] - [ 0.0027315700000000, 0.0073400000000000, 0.0078504000000000 ] - [ -0.0003631200000000, 0.0000557500000000, -0.0004981200000000 ] - [ -0.0006731000000000, 0.0000000000000000, -0.0007236200000000 ] - [ -0.0003631200000000, -0.0000557500000000, -0.0004981200000000 ] - [ -0.0018227400000000, 0.0000004700000000, -0.0008225800000000 ] - [ -0.0021914700000000, 0.0000000000000000, -0.0005040600000000 ] - [ -0.0018227400000000, -0.0000004700000000, -0.0008225800000000 ] - [ 0.0029065700000000, 0.0000000000000000, 0.0017429200000000 ] - [ 0.0019710000000000, -0.0009729900000000, 0.0022220500000000 ] - [ 0.0019710000000000, 0.0009729900000000, 0.0022220500000000 ] - [ 0.0011539600000000, 0.0000000000000000, 0.0008130300000000 ] - [ 0.0003592400000000, -0.0003127400000000, 0.0000734900000000 ] - [ 0.0003592400000000, 0.0003127400000000, 0.0000734900000000 ] - [ 0.0005455400000000, 0.0000000000000000, 0.0006374500000000 ] - [ 0.0000343400000000, 0.0006470200000000, 0.0008759700000000 ] - [ 0.0000343400000000, -0.0006470200000000, 0.0008759700000000 ]- atom: 67 displacement: [ 0.0099999487347002, 0.0000000000000000, -0.0000320203586564 ] forces: - [ 0.0013725500000000, 0.0002700000000000, 0.0002670700000000 ] - [ 0.0013725500000000, -0.0002700000000000, 0.0002670700000000 ] - [ 0.0014739900000000, 0.0000000000000000, 0.0001752300000000 ] - [ -0.0045127600000000, 0.0001679400000000, 0.0012240400000000 ] - [ -0.0045127600000000, -0.0001679400000000, 0.0012240400000000 ] - [ -0.0044360700000000, 0.0000000000000000, 0.0012263100000000 ] - [ 0.0184567000000000, 0.0000000000000000, -0.0169003300000000 ] - [ 0.0047124800000000, -0.0014580900000000, -0.0003472500000000 ] - [ 0.0047124800000000, 0.0014580900000000, -0.0003472500000000 ] - [ 0.0067882400000000, -0.0078314700000000, 0.0080611800000000 ] - [ 0.0067882400000000, 0.0078314700000000, 0.0080611800000000 ] - [ 0.0000122600000000, 0.0000000000000000, 0.0012833700000000 ] - [ 0.0002471100000000, 0.0000000000000000, -0.0013879200000000 ] - [ 0.0002332700000000, -0.0002254000000000, -0.0013782700000000 ] - [ 0.0002332700000000, 0.0002254000000000, -0.0013782700000000 ] - [ -0.0015305500000000, 0.0009093400000000, -0.0002984200000000 ] - [ -0.0015305500000000, -0.0009093400000000, -0.0002984200000000 ] - [ -0.0004868600000000, 0.0000000000000000, -0.0003617400000000 ] - [ -0.0015891000000000, 0.0000000000000000, -0.0000920900000000 ] - [ -0.0006886300000000, -0.0006513800000000, 0.0003698700000000 ] - [ -0.0006886300000000, 0.0006513800000000, 0.0003698700000000 ] - [ -0.0032897300000000, 0.0000000000000000, -0.0006204100000000 ] - [ -0.0027090100000000, -0.0006880500000000, -0.0012385600000000 ] - [ -0.0027090100000000, 0.0006880500000000, -0.0012385600000000 ] - [ 0.0011313400000000, 0.0000000000000000, 0.0005116100000000 ] - [ 0.0017072600000000, 0.0006892000000000, -0.0001048700000000 ] - [ 0.0017072600000000, -0.0006892000000000, -0.0001048700000000 ] - [ 0.0116032400000000, 0.0000000000000000, -0.0133109100000000 ] - [ -0.0016568000000000, 0.0014486500000000, 0.0025833900000000 ] - [ -0.0016568000000000, -0.0014486500000000, 0.0025833900000000 ] - [ 0.0018628900000000, -0.0001700500000000, -0.0017026400000000 ] - [ 0.0018628900000000, 0.0001700500000000, -0.0017026400000000 ] - [ 0.0019358700000000, 0.0000000000000000, -0.0017043400000000 ] - [ -0.0036999000000000, 0.0000000000000000, 0.0000616800000000 ] - [ -0.0037136600000000, 0.0002259300000000, 0.0000644400000000 ] - [ -0.0037136600000000, -0.0002259300000000, 0.0000644400000000 ] - [ 0.0106630300000000, 0.0075973100000000, 0.0064460100000000 ] - [ 0.0106630300000000, -0.0075973100000000, 0.0064460100000000 ] - [ 0.0039621700000000, 0.0000000000000000, -0.0001641200000000 ] - [ -0.0016386100000000, 0.0000000000000000, -0.0006886700000000 ] - [ -0.0007569600000000, 0.0006471400000000, -0.0002317800000000 ] - [ -0.0007569600000000, -0.0006471400000000, -0.0002317800000000 ] - [ -0.0014734100000000, -0.0009149800000000, 0.0003054300000000 ] - [ -0.0014734100000000, 0.0009149800000000, 0.0003054300000000 ] - [ -0.0004339800000000, 0.0000000000000000, 0.0002385300000000 ] - [ -0.0030438400000000, -0.0002703000000000, -0.0008700500000000 ] - [ -0.0030438400000000, 0.0002703000000000, -0.0008700500000000 ] - [ -0.0029490100000000, 0.0000000000000000, -0.0009519100000000 ] - [ -0.0025556100000000, 0.0000003600000000, -0.0018441300000000 ] - [ -0.0025556100000000, -0.0000003600000000, -0.0018441300000000 ] - [ -0.0013385300000000, 0.0000000000000000, -0.0005953300000000 ] - [ 0.0009385500000000, 0.0000000000000000, 0.0002961500000000 ] - [ 0.0008748200000000, -0.0000000200000000, 0.0002734900000000 ] - [ 0.0008748200000000, 0.0000000200000000, 0.0002734900000000 ] - [ 0.0022850600000000, -0.0006763400000000, 0.0014901500000000 ] - [ 0.0022850600000000, 0.0006763400000000, 0.0014901500000000 ] - [ -0.0003825000000000, 0.0000000000000000, -0.0005610700000000 ] - [ 0.0070889400000000, -0.0094134500000000, -0.0017853600000000 ] - [ 0.0070889400000000, 0.0094134500000000, -0.0017853600000000 ] - [ -0.0016299500000000, 0.0000000000000000, -0.0010850700000000 ] - [ 0.0045025300000000, 0.0000000000000000, 0.0009959500000000 ] - [ 0.0036568000000000, 0.0002510500000000, 0.0013313400000000 ] - [ 0.0036568000000000, -0.0002510500000000, 0.0013313400000000 ] - [ 0.0026127000000000, 0.0000000000000000, 0.0010304400000000 ] - [ 0.0018582400000000, 0.0005250600000000, 0.0008428700000000 ] - [ 0.0018582400000000, -0.0005250600000000, 0.0008428700000000 ] - [ -0.0868745100000000, 0.0000000000000000, 0.0117243800000000 ] - [ -0.0108195000000000, 0.0000292000000000, -0.0056096700000000 ] - [ -0.0108195000000000, -0.0000292000000000, -0.0056096700000000 ] - [ 0.0014871500000000, 0.0000000000000000, 0.0001880600000000 ] - [ 0.0007081000000000, -0.0004626300000000, -0.0000061000000000 ] - [ 0.0007081000000000, 0.0004626300000000, -0.0000061000000000 ] - [ 0.0004589900000000, 0.0000000000000000, -0.0010080200000000 ] - [ -0.0004040100000000, -0.0002505200000000, -0.0006732800000000 ] - [ -0.0004040100000000, 0.0002505200000000, -0.0006732800000000 ] - [ 0.0110617700000000, 0.0093265900000000, 0.0002443300000000 ] - [ 0.0110617700000000, -0.0093265900000000, 0.0002443300000000 ] - [ 0.0024025600000000, 0.0000000000000000, 0.0009170700000000 ] - [ 0.0034444800000000, 0.0007283800000000, 0.0023466000000000 ] - [ 0.0034444800000000, -0.0007283800000000, 0.0023466000000000 ] - [ 0.0007424300000000, 0.0000000000000000, 0.0002809500000000 ] - [ 0.0026645500000000, 0.0000295500000000, 0.0002627200000000 ] - [ 0.0026645500000000, -0.0000295500000000, 0.0002627200000000 ] - [ 0.0025456800000000, 0.0000000000000000, 0.0004570400000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022372500000000, 0.0002590400000000, 0.0004553300000000 ] - [ 0.0021502500000000, 0.0002615700000000, 0.0006867200000000 ] - [ 0.0021966700000000, -0.0005583000000000, 0.0005668700000000 ] - [ -0.0031165500000000, 0.0002033600000000, 0.0014043600000000 ] - [ -0.0032678900000000, 0.0002064100000000, 0.0014977800000000 ] - [ -0.0031916700000000, -0.0005517700000000, 0.0014536200000000 ] - [ 0.0031291300000000, 0.0052741200000000, -0.0013856800000000 ] - [ 0.0023519600000000, -0.0020420300000000, -0.0003641400000000 ] - [ 0.0040284100000000, -0.0020325400000000, -0.0025385800000000 ] - [ -0.0068553800000000, 0.0162657100000000, -0.0085839500000000 ] - [ 0.0033823200000000, 0.0168061600000000, 0.0104567300000000 ] - [ -0.0019679100000000, -0.0028734700000000, 0.0007177400000000 ] - [ 0.0019673400000000, 0.0001387900000000, -0.0007185700000000 ] - [ 0.0020122400000000, -0.0000441500000000, -0.0006729600000000 ] - [ 0.0019203300000000, -0.0000453400000000, -0.0007591000000000 ] - [ -0.0003561500000000, 0.0007996500000000, -0.0003616400000000 ] - [ 0.0002934800000000, 0.0008080400000000, -0.0002406200000000 ] - [ -0.0000310600000000, -0.0015199400000000, -0.0002985300000000 ] - [ 0.0000218900000000, 0.0026491800000000, 0.0002980700000000 ] - [ -0.0022569900000000, -0.0016143300000000, 0.0006836400000000 ] - [ 0.0023257700000000, -0.0016057000000000, -0.0000855200000000 ] - [ -0.0021990100000000, 0.0016989500000000, -0.0005714700000000 ] - [ -0.0030759500000000, -0.0011537900000000, -0.0020915600000000 ] - [ -0.0013129200000000, -0.0011539800000000, 0.0009502900000000 ] - [ 0.0021990100000000, 0.0016989500000000, 0.0005714700000000 ] - [ 0.0030759500000000, -0.0011537900000000, 0.0020915600000000 ] - [ 0.0013129200000000, -0.0011539800000000, -0.0009502900000000 ] - [ -0.0031291300000000, 0.0052741200000000, 0.0013856800000000 ] - [ -0.0023519600000000, -0.0020420300000000, 0.0003641400000000 ] - [ -0.0040284100000000, -0.0020325400000000, 0.0025385800000000 ] - [ 0.0031165500000000, 0.0002033600000000, -0.0014043600000000 ] - [ 0.0032678900000000, 0.0002064100000000, -0.0014977800000000 ] - [ 0.0031916700000000, -0.0005517700000000, -0.0014536200000000 ] - [ -0.0019673400000000, 0.0001387900000000, 0.0007185700000000 ] - [ -0.0020122400000000, -0.0000441500000000, 0.0006729600000000 ] - [ -0.0019203300000000, -0.0000453400000000, 0.0007591000000000 ] - [ 0.0068553800000000, 0.0162657100000000, 0.0085839500000000 ] - [ -0.0033823200000000, 0.0168061600000000, -0.0104567300000000 ] - [ 0.0019679100000000, -0.0028734700000000, -0.0007177400000000 ] - [ -0.0000218900000000, 0.0026491800000000, -0.0002980700000000 ] - [ 0.0022569900000000, -0.0016143300000000, -0.0006836400000000 ] - [ -0.0023257700000000, -0.0016057000000000, 0.0000855200000000 ] - [ 0.0003561500000000, 0.0007996500000000, 0.0003616400000000 ] - [ -0.0002934800000000, 0.0008080400000000, 0.0002406200000000 ] - [ 0.0000310600000000, -0.0015199400000000, 0.0002985300000000 ] - [ -0.0022372500000000, 0.0002590400000000, -0.0004553300000000 ] - [ -0.0021502500000000, 0.0002615700000000, -0.0006867200000000 ] - [ -0.0021966700000000, -0.0005583000000000, -0.0005668700000000 ] - [ 0.0000000000000000, -0.0003361800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003405700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007635500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000489000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000223500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000225600000000, 0.0000000000000000 ] - [ -0.0063986400000000, -0.0018101100000000, -0.0052414100000000 ] - [ 0.0052671000000000, -0.0018647600000000, 0.0044016800000000 ] - [ -0.0005610700000000, 0.0023287100000000, -0.0004226400000000 ] - [ -0.0095458700000000, -0.0002762800000000, 0.0049081800000000 ] - [ 0.0055381000000000, -0.0002865900000000, -0.0069242100000000 ] - [ -0.0020114200000000, 0.0030989600000000, -0.0009955600000000 ] - [ 0.0020152500000000, 0.0000819000000000, 0.0009987200000000 ] - [ 0.0030956200000000, -0.0001665000000000, 0.0005038000000000 ] - [ 0.0009553200000000, -0.0001650700000000, 0.0014908800000000 ] - [ 0.0005617600000000, -0.0002615600000000, 0.0004236500000000 ] - [ 0.0014303700000000, 0.0001152300000000, 0.0010401600000000 ] - [ -0.0002827000000000, 0.0000556600000000, -0.0001862900000000 ] - [ 0.0000000000000000, -0.0848111700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0114561200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0112749700000000, 0.0000000000000000 ] - [ -0.0005617600000000, -0.0002615600000000, -0.0004236500000000 ] - [ -0.0014303700000000, 0.0001152300000000, -0.0010401600000000 ] - [ 0.0002827000000000, 0.0000556600000000, 0.0001862900000000 ] - [ -0.0020152500000000, 0.0000819000000000, -0.0009987200000000 ] - [ -0.0030956200000000, -0.0001665000000000, -0.0005038000000000 ] - [ -0.0009553200000000, -0.0001650700000000, -0.0014908800000000 ] - [ 0.0095458700000000, -0.0002762800000000, -0.0049081800000000 ] - [ -0.0055381000000000, -0.0002865900000000, 0.0069242100000000 ] - [ 0.0020114200000000, 0.0030989600000000, 0.0009955600000000 ] - [ 0.0063986400000000, -0.0018101100000000, 0.0052414100000000 ] - [ -0.0052671000000000, -0.0018647600000000, -0.0044016800000000 ] - [ 0.0005610700000000, 0.0023287100000000, 0.0004226400000000 ] - [ 0.0000000000000000, 0.0000531300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000066200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000996700000000, 0.0000000000000000 ]- atom: 67 displacement: [ -0.0021583088545158, 0.0000000000000000, 0.0097643075990322 ] forces: - [ 0.0022921200000000, -0.0001111500000000, 0.0004863400000000 ] - [ 0.0022921200000000, 0.0001111500000000, 0.0004863400000000 ] - [ 0.0021578900000000, 0.0000000000000000, 0.0004354900000000 ] - [ -0.0031697500000000, -0.0000856300000000, 0.0016073100000000 ] - [ -0.0031697500000000, 0.0000856300000000, 0.0016073100000000 ] - [ -0.0035069800000000, 0.0000000000000000, 0.0015658200000000 ] - [ -0.0116827500000000, 0.0000000000000000, 0.0232663100000000 ] - [ 0.0035622000000000, 0.0007922900000000, 0.0002480300000000 ] - [ 0.0035622000000000, -0.0007922900000000, 0.0002480300000000 ] - [ 0.0009928900000000, -0.0075802300000000, 0.0093801200000000 ] - [ 0.0009928900000000, 0.0075802300000000, 0.0093801200000000 ] - [ -0.0020142200000000, 0.0000000000000000, 0.0013481700000000 ] - [ 0.0023212200000000, 0.0000000000000000, -0.0005126300000000 ] - [ 0.0023297000000000, 0.0002837600000000, -0.0004383600000000 ] - [ 0.0023297000000000, -0.0002837600000000, -0.0004383600000000 ] - [ 0.0018135500000000, -0.0011093300000000, -0.0001165200000000 ] - [ 0.0018135500000000, 0.0011093300000000, -0.0001165200000000 ] - [ 0.0001348000000000, 0.0000000000000000, -0.0000706100000000 ] - [ 0.0001710400000000, 0.0000000000000000, 0.0011610400000000 ] - [ -0.0012350000000000, -0.0004325200000000, 0.0004960500000000 ] - [ -0.0012350000000000, 0.0004325200000000, 0.0004960500000000 ] - [ -0.0021528600000000, 0.0000000000000000, -0.0020204300000000 ] - [ -0.0022930200000000, 0.0000545800000000, -0.0009695900000000 ] - [ -0.0022930200000000, -0.0000545800000000, -0.0009695900000000 ] - [ 0.0022718400000000, 0.0000000000000000, -0.0008876300000000 ] - [ 0.0021201900000000, -0.0000537600000000, 0.0001634600000000 ] - [ 0.0021201900000000, 0.0000537600000000, 0.0001634600000000 ] - [ -0.0190292800000000, 0.0000000000000000, 0.0270829300000000 ] - [ -0.0028108700000000, -0.0008041300000000, 0.0031761800000000 ] - [ -0.0028108700000000, 0.0008041300000000, 0.0031761800000000 ] - [ 0.0032043500000000, 0.0000815600000000, -0.0013177000000000 ] - [ 0.0032043500000000, -0.0000815600000000, -0.0013177000000000 ] - [ 0.0028668200000000, 0.0000000000000000, -0.0013636500000000 ] - [ -0.0016251000000000, 0.0000000000000000, 0.0009362100000000 ] - [ -0.0016156000000000, -0.0002832800000000, 0.0010039600000000 ] - [ -0.0016156000000000, 0.0002832800000000, 0.0010039600000000 ] - [ 0.0048865400000000, 0.0075352900000000, 0.0079603900000000 ] - [ 0.0048865400000000, -0.0075352900000000, 0.0079603900000000 ] - [ 0.0019333300000000, 0.0000000000000000, -0.0000963900000000 ] - [ 0.0001202100000000, 0.0000000000000000, 0.0005711700000000 ] - [ -0.0012967300000000, 0.0004253000000000, -0.0001032300000000 ] - [ -0.0012967300000000, -0.0004253000000000, -0.0001032300000000 ] - [ 0.0018765100000000, 0.0011061500000000, 0.0004897400000000 ] - [ 0.0018765100000000, -0.0011061500000000, 0.0004897400000000 ] - [ 0.0001871000000000, 0.0000000000000000, 0.0005286200000000 ] - [ -0.0021228500000000, 0.0001109000000000, -0.0006512900000000 ] - [ -0.0021228500000000, -0.0001109000000000, -0.0006512900000000 ] - [ -0.0022647400000000, 0.0000000000000000, -0.0006915900000000 ] - [ 0.0005054600000000, -0.0000024800000000, 0.0029178900000000 ] - [ 0.0005054600000000, 0.0000024800000000, 0.0029178900000000 ] - [ -0.0000299300000000, 0.0000000000000000, 0.0002904600000000 ] - [ -0.0000703300000000, 0.0000000000000000, 0.0000228300000000 ] - [ 0.0000004800000000, -0.0000001600000000, 0.0000705800000000 ] - [ 0.0000004800000000, 0.0000001600000000, 0.0000705800000000 ] - [ 0.0008439000000000, 0.0009474500000000, 0.0014958800000000 ] - [ 0.0008439000000000, -0.0009474500000000, 0.0014958800000000 ] - [ -0.0007089400000000, 0.0000000000000000, 0.0001806800000000 ] - [ -0.0056850000000000, 0.0088263700000000, -0.0090556400000000 ] - [ -0.0056850000000000, -0.0088263700000000, -0.0090556400000000 ] - [ -0.0025361100000000, 0.0000000000000000, -0.0024706100000000 ] - [ 0.0017512800000000, 0.0000000000000000, 0.0004235300000000 ] - [ 0.0023792600000000, -0.0006511200000000, 0.0002056900000000 ] - [ 0.0023792600000000, 0.0006511200000000, 0.0002056900000000 ] - [ -0.0000587300000000, 0.0000000000000000, 0.0011496600000000 ] - [ 0.0005341100000000, -0.0006229000000000, 0.0009893600000000 ] - [ 0.0005341100000000, 0.0006229000000000, 0.0009893600000000 ] - [ 0.0300040400000000, 0.0000000000000000, -0.0633772400000000 ] - [ -0.0031561800000000, 0.0000237900000000, -0.0043213300000000 ] - [ -0.0031561800000000, -0.0000237900000000, -0.0043213300000000 ] - [ -0.0011870600000000, 0.0000000000000000, 0.0003073400000000 ] - [ -0.0006150600000000, 0.0006856200000000, 0.0001414400000000 ] - [ -0.0006150600000000, -0.0006856200000000, 0.0001414400000000 ] - [ -0.0022860800000000, 0.0000000000000000, -0.0015842000000000 ] - [ -0.0016818300000000, 0.0006503500000000, -0.0017972100000000 ] - [ -0.0016818300000000, -0.0006503500000000, -0.0017972100000000 ] - [ -0.0016362900000000, -0.0088465000000000, -0.0070789800000000 ] - [ -0.0016362900000000, 0.0088465000000000, -0.0070789800000000 ] - [ 0.0014962600000000, 0.0000000000000000, -0.0004709000000000 ] - [ 0.0020080800000000, -0.0008917600000000, 0.0023545900000000 ] - [ 0.0020080800000000, 0.0008917600000000, 0.0023545900000000 ] - [ 0.0004197100000000, 0.0000000000000000, 0.0010222600000000 ] - [ -0.0003196100000000, 0.0000297500000000, -0.0003377900000000 ] - [ -0.0003196100000000, -0.0000297500000000, -0.0003377900000000 ] - [ -0.0001055000000000, 0.0000000000000000, -0.0007453800000000 ]