# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23ec6446-36c3-406f-9a45-bd790b0ade98/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 TlInS2 / R-3m (166) / materials id 22566](https://mdr.nims.go.jp/datasets/5d39fff4-a94b-4c52-bf19-049e34abe803) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.919565166666668, 1.108261466666665, 7.287057016666659 ] # a - [ -1.919565163333331, 1.108261466666665, 7.287057016666659 ] # b - [ -0.000000003333332, -2.216522933333334, 7.287057016666659 ] # c points: - symbol: S # 1 coordinates: [ 0.232389430000000, 0.232389430000001, 0.232389430000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.767610570000000, 0.767610560000000, 0.767610570000000 ] mass: 32.065000 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 114.818000 - symbol: Tl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.260475658298373, 0.150385690782723, 0.045743203678926 ] # a* - [ -0.260475658298373, 0.150385691566159, 0.045743203678927 ] # b* - [ -0.000000000000000, -0.300771382348883, 0.045743203678926 ] # c*unit_cell: lattice: - [ 3.839130330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.919565160000000, 3.324784400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.861171049999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100943900000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434277240000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767610570000000 ] mass: 32.065000 reduced_to: 2 - symbol: In # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 7 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 10 - symbol: Tl # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 204.383300 reduced_to: 10 - symbol: Tl # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 10supercell: lattice: - [ 11.517390990000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.758695480000000, 9.974353199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.861171049999999 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.232389430000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.100943900000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.565722760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.434277240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.899056100000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.767610570000000 ] mass: 32.065000 reduced_to: 10 - symbol: In # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 114.818000 reduced_to: 55 - symbol: Tl # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 204.383300 reduced_to: 82born_effective_charge:- # 1 (S) - [ -3.092606670000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.092606670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.485888230000000 ]- # 2 (S) - [ -3.092606670000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.092606670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.485888230000000 ]- # 3 (In) - [ 4.396162260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.396162260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.646320030000000 ]- # 4 (Tl) - [ 1.789051070000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.789051070000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.325456430000000 ]dielectric_constant: - [ 10.162051659999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.162051659999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.557660210000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0510788500000000, 0.0003079500000000, 0.0003066200000000 ] - [ 0.0076233000000000, -0.0001291900000000, -0.0001820000000000 ] - [ 0.0075140800000000, 0.0001376700000000, 0.0000018500000000 ] - [ 0.0010595500000000, -0.0038828100000000, 0.0002341100000000 ] - [ 0.0010514100000000, 0.0039023500000000, -0.0004329500000000 ] - [ 0.0002642000000000, 0.0000004600000000, -0.0000901600000000 ] - [ 0.0010597300000000, -0.0036439400000000, 0.0001507200000000 ] - [ 0.0002626300000000, -0.0000022500000000, -0.0000901300000000 ] - [ 0.0010532000000000, 0.0036090400000000, -0.0003327500000000 ] - [ 0.0025627700000000, 0.0028710400000000, -0.0067724100000000 ] - [ 0.0006704100000000, 0.0000071100000000, 0.0000859000000000 ] - [ 0.0025527400000000, -0.0028277700000000, 0.0069231900000000 ] - [ -0.0008610100000000, 0.0000184400000000, 0.0000863700000000 ] - [ 0.0003734000000000, 0.0001705700000000, 0.0002587400000000 ] - [ 0.0003658500000000, -0.0001769500000000, -0.0000794600000000 ] - [ -0.0003785800000000, -0.0002782200000000, 0.0000707500000000 ] - [ -0.0003892100000000, 0.0002711800000000, 0.0001166200000000 ] - [ -0.0023766900000000, -0.0000041900000000, 0.0001019100000000 ] - [ -0.0000395700000000, 0.0001009900000000, -0.0001213500000000 ] - [ 0.0003906900000000, -0.0000018100000000, -0.0000767700000000 ] - [ -0.0000654500000000, -0.0000869000000000, -0.0000197000000000 ] - [ 0.0002456600000000, 0.0000097700000000, -0.0000818200000000 ] - [ -0.0002154600000000, 0.0003507500000000, 0.0002585400000000 ] - [ -0.0002147300000000, -0.0003485200000000, -0.0004199300000000 ] - [ 0.0000840900000000, 0.0000929200000000, 0.0000132900000000 ] - [ 0.0000679500000000, -0.0001028600000000, -0.0001742700000000 ] - [ -0.0002130800000000, -0.0000152000000000, -0.0000725900000000 ] - [ -0.0014860200000000, 0.0000209700000000, 0.0000796400000000 ] - [ 0.0028417300000000, 0.0014624800000000, 0.0021677100000000 ] - [ 0.0028154600000000, -0.0014456900000000, -0.0020005800000000 ] - [ -0.0000262700000000, -0.0001507900000000, 0.0002845900000000 ] - [ -0.0000288500000000, 0.0001527900000000, -0.0001253600000000 ] - [ 0.0003095400000000, -0.0000103700000000, 0.0000792200000000 ] - [ -0.0002930400000000, -0.0006885000000000, 0.0000978600000000 ] - [ 0.0002358700000000, -0.0000018000000000, 0.0000804500000000 ] - [ -0.0003237100000000, 0.0006715600000000, 0.0000454000000000 ] - [ -0.0002150500000000, 0.0000175900000000, -0.0000868700000000 ] - [ 0.0000910800000000, -0.0000903500000000, -0.0001282400000000 ] - [ 0.0000608900000000, 0.0001074600000000, -0.0000461600000000 ] - [ -0.0002117900000000, -0.0003466300000000, 0.0005673600000000 ] - [ -0.0002208800000000, 0.0003523000000000, -0.0007416300000000 ] - [ 0.0002474300000000, -0.0000154500000000, -0.0000868200000000 ] - [ -0.0000360600000000, -0.0001032200000000, 0.0000421200000000 ] - [ 0.0003895300000000, -0.0000049800000000, -0.0000860800000000 ] - [ -0.0000678000000000, 0.0000843000000000, -0.0002175900000000 ] - [ 0.0000422800000000, -0.0000009700000000, 0.0001042700000000 ] - [ 0.0000082400000000, -0.0001144000000000, 0.0001316100000000 ] - [ -0.0000134500000000, 0.0001127900000000, 0.0000602600000000 ] - [ -0.0000317800000000, 0.0001087300000000, 0.0001805800000000 ] - [ -0.0000215800000000, -0.0000896200000000, 0.0000145700000000 ] - [ 0.0000495900000000, 0.0000011700000000, 0.0000905800000000 ] - [ 0.0001749700000000, -0.0000226300000000, 0.0002170600000000 ] - [ -0.0003748700000000, 0.0000000700000000, 0.0000910000000000 ] - [ 0.0001642400000000, 0.0000043800000000, -0.0000220800000000 ] - [ 0.0037748800000000, -0.0001075900000000, 0.0000651300000000 ] - [ -0.0015502800000000, -0.0011933600000000, 0.0003727200000000 ] - [ -0.0014228400000000, 0.0011093300000000, -0.0002666000000000 ] - [ -0.0002922300000000, 0.0012212900000000, -0.0002801400000000 ] - [ -0.0002619600000000, -0.0012450300000000, 0.0003627000000000 ] - [ 0.0005082400000000, 0.0000722600000000, 0.0000530300000000 ] - [ 0.0123723100000000, -0.0050109900000000, -0.0079520400000000 ] - [ -0.0024125300000000, 0.0000296600000000, 0.0000547400000000 ] - [ 0.0120129500000000, 0.0047121800000000, 0.0075723900000000 ] - [ 0.0001783300000000, 0.0000023500000000, -0.0000005900000000 ] - [ -0.0001455800000000, 0.0003259200000000, -0.0003343400000000 ] - [ -0.0000193500000000, -0.0003234300000000, 0.0003324100000000 ] - [ 0.0005052200000000, 0.0000539600000000, 0.0000197100000000 ] - [ 0.0004395200000000, -0.0001683500000000, -0.0000249800000000 ] - [ -0.0019768800000000, -0.0000033100000000, -0.0000035300000000 ] - [ -0.0000211900000000, 0.0003175000000000, -0.0003116600000000 ] - [ -0.0000909300000000, 0.0000005600000000, 0.0000005600000000 ] - [ 0.0000414100000000, -0.0002076700000000, 0.0003104300000000 ] - [ -0.0000348100000000, 0.0000611200000000, -0.0001297500000000 ] - [ -0.0000740600000000, -0.0000202900000000, -0.0000431700000000 ] - [ 0.0001233500000000, -0.0001528100000000, 0.0000014000000000 ] - [ 0.0004300100000000, -0.0000768400000000, -0.0000519000000000 ] - [ -0.0002070900000000, 0.0000770600000000, 0.0000558200000000 ] - [ -0.0001712700000000, -0.0000549100000000, -0.0001441300000000 ] - [ -0.0000344100000000, 0.0002664100000000, -0.0002920300000000 ] - [ 0.0001008500000000, -0.0001907100000000, 0.0001893300000000 ] - [ -0.0001401400000000, 0.0000909500000000, -0.0000648700000000 ] - [ 0.0007063200000000, 0.0000013200000000, -0.0000029000000000 ] - [ -0.0004208700000000, 0.0003280300000000, 0.0006351400000000 ] - [ -0.0003774100000000, -0.0003259000000000, -0.0006373800000000 ] - [ 0.0001906400000000, 0.0003018600000000, -0.0006360600000000 ] - [ 0.0001688200000000, -0.0003410400000000, 0.0006368000000000 ] - [ -0.0002295600000000, -0.0000001900000000, -0.0000011500000000 ] - [ -0.0001248100000000, 0.0001959700000000, -0.0000017700000000 ] - [ 0.0000830200000000, -0.0000009700000000, -0.0000008900000000 ] - [ -0.0001041600000000, -0.0001582900000000, -0.0000014600000000 ] - [ 0.0025697900000000, 0.0015683500000000, 0.0004446700000000 ] - [ -0.0013559500000000, -0.0000133500000000, 0.0000154400000000 ] - [ 0.0025720000000000, -0.0015636600000000, -0.0003614800000000 ] - [ 0.0005161000000000, -0.0000373500000000, 0.0000244000000000 ] - [ -0.0003033200000000, -0.0006084400000000, 0.0000796400000000 ] - [ -0.0002827400000000, 0.0006189500000000, -0.0000356400000000 ] - [ -0.0002497900000000, 0.0004436500000000, -0.0005175000000000 ] - [ -0.0001849600000000, -0.0004032600000000, 0.0005583300000000 ] - [ -0.0001411400000000, 0.0000485200000000, -0.0000111900000000 ] - [ -0.0000026900000000, -0.0000363700000000, -0.0000030000000000 ] - [ -0.0000551400000000, 0.0000251400000000, -0.0000287100000000 ] - [ 0.0000100000000000, -0.0000632800000000, -0.0000149200000000 ] - [ 0.0000044400000000, -0.0000139800000000, -0.0000006000000000 ] - [ 0.0000251600000000, 0.0000019500000000, -0.0000391900000000 ] - [ -0.0000989100000000, 0.0000376200000000, -0.0000212900000000 ] - [ -0.0000434700000000, 0.0000235500000000, -0.0000281100000000 ] - [ 0.0000287300000000, 0.0000121100000000, -0.0000200600000000 ] - [ 0.0000196400000000, 0.0000130000000000, 0.0000230700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0540784800000000 ] - [ 0.0000852700000000, -0.0003320000000000, -0.0021816500000000 ] - [ -0.0000852700000000, -0.0003320000000000, -0.0021816500000000 ] - [ 0.0002448900000000, 0.0002398400000000, -0.0021816500000000 ] - [ -0.0002448900000000, 0.0002398400000000, -0.0021816500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007541800000000 ] - [ 0.0003301500000000, 0.0000921600000000, -0.0021816500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007557500000000 ] - [ -0.0003301500000000, 0.0000921600000000, -0.0021816500000000 ] - [ -0.0068004000000000, -0.0039262100000000, 0.0075033800000000 ] - [ 0.0000000000000000, 0.0002015400000000, -0.0008533100000000 ] - [ 0.0068004000000000, -0.0039262100000000, 0.0075033800000000 ] - [ 0.0000000000000000, -0.0000141400000000, -0.0008328000000000 ] - [ 0.0001745400000000, -0.0001007700000000, -0.0008533100000000 ] - [ -0.0001745400000000, -0.0001007700000000, -0.0008533100000000 ] - [ -0.0000122400000000, 0.0000070700000000, -0.0008328000000000 ] - [ 0.0000122400000000, 0.0000070700000000, -0.0008328000000000 ] - [ 0.0000000000000000, 0.0078524200000000, 0.0075033800000000 ] - [ -0.0001175100000000, -0.0000678500000000, 0.0005571500000000 ] - [ 0.0000000000000000, -0.0007600600000000, 0.0011282500000000 ] - [ 0.0001175100000000, -0.0000678500000000, 0.0005571500000000 ] - [ 0.0000000000000000, 0.0000565200000000, 0.0001769000000000 ] - [ -0.0006582300000000, 0.0003800300000000, 0.0011282500000000 ] - [ 0.0006582300000000, 0.0003800300000000, 0.0011282500000000 ] - [ 0.0000489500000000, -0.0000282600000000, 0.0001769000000000 ] - [ -0.0000489500000000, -0.0000282600000000, 0.0001769000000000 ] - [ 0.0000000000000000, 0.0001356900000000, 0.0005571500000000 ] - [ 0.0000000000000000, 0.0000449200000000, 0.0002772400000000 ] - [ 0.0021055300000000, 0.0012156300000000, 0.0023523700000000 ] - [ -0.0021055300000000, 0.0012156300000000, 0.0023523700000000 ] - [ 0.0002041400000000, 0.0001178600000000, 0.0000445800000000 ] - [ -0.0002041400000000, 0.0001178600000000, 0.0000445800000000 ] - [ 0.0000000000000000, -0.0024312600000000, 0.0023523700000000 ] - [ 0.0000389000000000, -0.0000224600000000, 0.0002772400000000 ] - [ 0.0000000000000000, -0.0002357200000000, 0.0000445800000000 ] - [ -0.0000389000000000, -0.0000224600000000, 0.0002772400000000 ] - [ 0.0000000000000000, 0.0000764700000000, 0.0005389600000000 ] - [ -0.0000805000000000, -0.0000464800000000, 0.0001701600000000 ] - [ 0.0000805000000000, -0.0000464800000000, 0.0001701600000000 ] - [ -0.0003332800000000, -0.0001924200000000, 0.0011185500000000 ] - [ 0.0003332800000000, -0.0001924200000000, 0.0011185500000000 ] - [ 0.0000000000000000, 0.0000929600000000, 0.0001701600000000 ] - [ 0.0000662200000000, -0.0000382300000000, 0.0005389600000000 ] - [ 0.0000000000000000, 0.0003848300000000, 0.0011185500000000 ] - [ -0.0000662200000000, -0.0000382300000000, 0.0005389600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007471900000000 ] - [ 0.0000460500000000, -0.0001177600000000, 0.0007075300000000 ] - [ -0.0000460500000000, -0.0001177600000000, 0.0007075300000000 ] - [ 0.0000789600000000, 0.0000987600000000, 0.0007075300000000 ] - [ -0.0000789600000000, 0.0000987600000000, 0.0007075300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005018100000000 ] - [ 0.0001250000000000, 0.0000190000000000, 0.0007075300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013091300000000 ] - [ -0.0001250000000000, 0.0000190000000000, 0.0007075300000000 ] - [ 0.0000000000000000, -0.0088039500000000, 0.0109096200000000 ] - [ 0.0009713000000000, 0.0005607800000000, 0.0026197500000000 ] - [ -0.0009713000000000, 0.0005607800000000, 0.0026197500000000 ] - [ -0.0002396700000000, -0.0001383800000000, 0.0013240100000000 ] - [ 0.0002396700000000, -0.0001383800000000, 0.0013240100000000 ] - [ 0.0000000000000000, -0.0011215600000000, 0.0026197500000000 ] - [ -0.0076244400000000, 0.0044019700000000, 0.0109096200000000 ] - [ 0.0000000000000000, 0.0002767500000000, 0.0013240100000000 ] - [ 0.0076244400000000, 0.0044019700000000, 0.0109096200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004377900000000 ] - [ -0.0002011000000000, 0.0006016000000000, -0.0007147200000000 ] - [ 0.0002011000000000, 0.0006016000000000, -0.0007147200000000 ] - [ -0.0004204500000000, -0.0004749600000000, -0.0007147200000000 ] - [ 0.0004204500000000, -0.0004749600000000, -0.0007147200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021950400000000 ] - [ -0.0006215500000000, -0.0001266400000000, -0.0007147200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002888700000000 ] - [ 0.0006215500000000, -0.0001266400000000, -0.0007147200000000 ] - [ 0.0000950500000000, 0.0000548800000000, -0.0006494500000000 ] - [ 0.0000000000000000, 0.0002420400000000, -0.0006506100000000 ] - [ -0.0000950500000000, 0.0000548800000000, -0.0006494500000000 ] - [ 0.0000000000000000, -0.0002731900000000, -0.0010077100000000 ] - [ 0.0002096100000000, -0.0001210200000000, -0.0006506100000000 ] - [ -0.0002096100000000, -0.0001210200000000, -0.0006506100000000 ] - [ -0.0002365900000000, 0.0001365900000000, -0.0010077100000000 ] - [ 0.0002365900000000, 0.0001365900000000, -0.0010077100000000 ] - [ 0.0000000000000000, -0.0001097600000000, -0.0006494500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014605200000000 ] - [ 0.0004746400000000, -0.0002549400000000, -0.0008796500000000 ] - [ -0.0004746400000000, -0.0002549400000000, -0.0008796500000000 ] - [ -0.0000165400000000, 0.0005385200000000, -0.0008796500000000 ] - [ 0.0000165400000000, 0.0005385200000000, -0.0008796500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000869900000000 ] - [ 0.0004581000000000, -0.0002835800000000, -0.0008796500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002436300000000 ] - [ -0.0004581000000000, -0.0002835800000000, -0.0008796500000000 ] - [ 0.0026308000000000, 0.0015188900000000, 0.0010547100000000 ] - [ 0.0000000000000000, 0.0001476200000000, 0.0008860000000000 ] - [ -0.0026308000000000, 0.0015188900000000, 0.0010547100000000 ] - [ 0.0000000000000000, -0.0004270200000000, 0.0004920700000000 ] - [ 0.0001278400000000, -0.0000738100000000, 0.0008860000000000 ] - [ -0.0001278400000000, -0.0000738100000000, 0.0008860000000000 ] - [ -0.0003698100000000, 0.0002135100000000, 0.0004920700000000 ] - [ 0.0003698100000000, 0.0002135100000000, 0.0004920700000000 ] - [ 0.0000000000000000, -0.0030377900000000, 0.0010547100000000 ] - [ 0.0000000000000000, -0.0000408100000000, -0.0005805200000000 ] - [ 0.0000303900000000, 0.0000175400000000, -0.0007086900000000 ] - [ -0.0000303900000000, 0.0000175400000000, -0.0007086900000000 ] - [ -0.0000816700000000, -0.0000471500000000, -0.0006483700000000 ] - [ 0.0000816700000000, -0.0000471500000000, -0.0006483700000000 ] - [ 0.0000000000000000, -0.0000350900000000, -0.0007086900000000 ] - [ -0.0000353400000000, 0.0000204000000000, -0.0005805200000000 ] - [ 0.0000000000000000, 0.0000943100000000, -0.0006483700000000 ] - [ 0.0000353400000000, 0.0000204000000000, -0.0005805200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0545450300000000 ] - [ -0.0000967900000000, 0.0003301700000000, 0.0019737800000000 ] - [ 0.0000967900000000, 0.0003301700000000, 0.0019737800000000 ] - [ -0.0002375400000000, -0.0002489100000000, 0.0019737800000000 ] - [ 0.0002375400000000, -0.0002489100000000, 0.0019737800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005709900000000 ] - [ -0.0003343300000000, -0.0000812600000000, 0.0019737800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005702500000000 ] - [ 0.0003343300000000, -0.0000812600000000, 0.0019737800000000 ] - [ 0.0068983400000000, 0.0039827600000000, -0.0073758200000000 ] - [ 0.0000000000000000, -0.0001913100000000, 0.0010402300000000 ] - [ -0.0068983400000000, 0.0039827600000000, -0.0073758200000000 ] - [ 0.0000000000000000, 0.0000379100000000, 0.0010208600000000 ] - [ -0.0001656800000000, 0.0000956600000000, 0.0010402300000000 ] - [ 0.0001656800000000, 0.0000956600000000, 0.0010402300000000 ] - [ 0.0000328300000000, -0.0000189600000000, 0.0010208600000000 ] - [ -0.0000328300000000, -0.0000189600000000, 0.0010208600000000 ] - [ 0.0000000000000000, -0.0079655200000000, -0.0073758200000000 ] - [ 0.0001430400000000, 0.0000825900000000, -0.0007006800000000 ] - [ 0.0000000000000000, 0.0007523200000000, -0.0012878200000000 ] - [ -0.0001430400000000, 0.0000825900000000, -0.0007006800000000 ] - [ 0.0000000000000000, -0.0000367200000000, -0.0003457500000000 ] - [ 0.0006515300000000, -0.0003761600000000, -0.0012878200000000 ] - [ -0.0006515300000000, -0.0003761600000000, -0.0012878200000000 ] - [ -0.0000318000000000, 0.0000183600000000, -0.0003457500000000 ] - [ 0.0000318000000000, 0.0000183600000000, -0.0003457500000000 ] - [ 0.0000000000000000, -0.0001651700000000, -0.0007006800000000 ] - [ 0.0000000000000000, -0.0000128300000000, -0.0001316300000000 ] - [ -0.0020646600000000, -0.0011920300000000, -0.0021737600000000 ] - [ 0.0020646600000000, -0.0011920300000000, -0.0021737600000000 ] - [ -0.0002013300000000, -0.0001162400000000, 0.0001153900000000 ] - [ 0.0002013300000000, -0.0001162400000000, 0.0001153900000000 ] - [ 0.0000000000000000, 0.0023840600000000, -0.0021737600000000 ] - [ -0.0000111100000000, 0.0000064100000000, -0.0001316300000000 ] - [ 0.0000000000000000, 0.0002324800000000, 0.0001153900000000 ] - [ 0.0000111100000000, 0.0000064100000000, -0.0001316300000000 ] - [ 0.0000000000000000, -0.0000414500000000, -0.0007181700000000 ] - [ 0.0001090500000000, 0.0000629600000000, -0.0003488300000000 ] - [ -0.0001090500000000, 0.0000629600000000, -0.0003488300000000 ] - [ 0.0003421600000000, 0.0001975400000000, -0.0012958600000000 ] - [ -0.0003421600000000, 0.0001975400000000, -0.0012958600000000 ] - [ 0.0000000000000000, -0.0001259100000000, -0.0003488300000000 ] - [ -0.0000359000000000, 0.0000207200000000, -0.0007181700000000 ] - [ 0.0000000000000000, -0.0003950900000000, -0.0012958600000000 ] - [ 0.0000359000000000, 0.0000207200000000, -0.0007181700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005293000000000 ] - [ -0.0000241800000000, 0.0001168200000000, -0.0005075400000000 ] - [ 0.0000241800000000, 0.0001168200000000, -0.0005075400000000 ] - [ -0.0000890800000000, -0.0000793500000000, -0.0005075400000000 ] - [ 0.0000890800000000, -0.0000793500000000, -0.0005075400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003133500000000 ] - [ -0.0001132600000000, -0.0000374700000000, -0.0005075400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011207200000000 ] - [ 0.0001132600000000, -0.0000374700000000, -0.0005075400000000 ] - [ 0.0000000000000000, 0.0091132100000000, -0.0109785100000000 ] - [ -0.0010948300000000, -0.0006321000000000, -0.0025334500000000 ] - [ 0.0010948300000000, -0.0006321000000000, -0.0025334500000000 ] - [ 0.0002086500000000, 0.0001204700000000, -0.0012547500000000 ] - [ -0.0002086500000000, 0.0001204700000000, -0.0012547500000000 ] - [ 0.0000000000000000, 0.0012642000000000, -0.0025334500000000 ] - [ 0.0078922700000000, -0.0045566000000000, -0.0109785100000000 ] - [ 0.0000000000000000, -0.0002409300000000, -0.0012547500000000 ] - [ -0.0078922700000000, -0.0045566000000000, -0.0109785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004349900000000 ] - [ 0.0000721000000000, -0.0005977900000000, 0.0007101300000000 ] - [ -0.0000721000000000, -0.0005977900000000, 0.0007101300000000 ] - [ 0.0004816500000000, 0.0003613300000000, 0.0007101300000000 ] - [ -0.0004816500000000, 0.0003613300000000, 0.0007101300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021796200000000 ] - [ 0.0005537500000000, 0.0002364600000000, 0.0007101300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002922900000000 ] - [ -0.0005537500000000, 0.0002364600000000, 0.0007101300000000 ] - [ -0.0002525700000000, -0.0001458200000000, 0.0005205900000000 ] - [ 0.0000000000000000, -0.0002820700000000, 0.0005616000000000 ] - [ 0.0002525700000000, -0.0001458200000000, 0.0005205900000000 ] - [ 0.0000000000000000, 0.0001194800000000, 0.0009034400000000 ] - [ -0.0002442800000000, 0.0001410400000000, 0.0005616000000000 ] - [ 0.0002442800000000, 0.0001410400000000, 0.0005616000000000 ] - [ 0.0001034700000000, -0.0000597400000000, 0.0009034400000000 ] - [ -0.0001034700000000, -0.0000597400000000, 0.0009034400000000 ] - [ 0.0000000000000000, 0.0002916400000000, 0.0005205900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014491700000000 ] - [ -0.0005206700000000, 0.0002587800000000, 0.0008762000000000 ] - [ 0.0005206700000000, 0.0002587800000000, 0.0008762000000000 ] - [ 0.0000362200000000, -0.0005803000000000, 0.0008762000000000 ] - [ -0.0000362200000000, -0.0005803000000000, 0.0008762000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000817100000000 ] - [ -0.0004844500000000, 0.0003215200000000, 0.0008762000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002490500000000 ] - [ 0.0004844500000000, 0.0003215200000000, 0.0008762000000000 ] - [ -0.0026334900000000, -0.0015204500000000, -0.0010017600000000 ] - [ 0.0000000000000000, -0.0001683000000000, -0.0008311300000000 ] - [ 0.0026334900000000, -0.0015204500000000, -0.0010017600000000 ] - [ 0.0000000000000000, 0.0003479900000000, -0.0004401600000000 ] - [ -0.0001457600000000, 0.0000841500000000, -0.0008311300000000 ] - [ 0.0001457600000000, 0.0000841500000000, -0.0008311300000000 ] - [ 0.0003013700000000, -0.0001740000000000, -0.0004401600000000 ] - [ -0.0003013700000000, -0.0001740000000000, -0.0004401600000000 ] - [ 0.0000000000000000, 0.0030409000000000, -0.0010017600000000 ] - [ 0.0000000000000000, -0.0000320900000000, 0.0005747500000000 ] - [ -0.0000953000000000, -0.0000550200000000, 0.0006646000000000 ] - [ 0.0000953000000000, -0.0000550200000000, 0.0006646000000000 ] - [ 0.0000604700000000, 0.0000349100000000, 0.0006076000000000 ] - [ -0.0000604700000000, 0.0000349100000000, 0.0006076000000000 ] - [ 0.0000000000000000, 0.0001100400000000, 0.0006646000000000 ] - [ -0.0000277900000000, 0.0000160400000000, 0.0005747500000000 ] - [ 0.0000000000000000, -0.0000698200000000, 0.0006076000000000 ] - [ 0.0000277900000000, 0.0000160400000000, 0.0005747500000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037738000000000, 0.0000525100000000, -0.0001366900000000 ] - [ -0.0014827500000000, 0.0011566600000000, -0.0011263700000000 ] - [ -0.0014881400000000, -0.0011476300000000, 0.0009379800000000 ] - [ 0.0119362200000000, -0.0046864300000000, -0.0076197400000000 ] - [ 0.0124511600000000, 0.0050343700000000, 0.0079008500000000 ] - [ -0.0024129200000000, -0.0000051300000000, -0.0000916300000000 ] - [ -0.0002785900000000, 0.0012314700000000, -0.0003185100000000 ] - [ 0.0005085100000000, 0.0000065600000000, -0.0000853100000000 ] - [ -0.0002738200000000, -0.0012339700000000, 0.0001310200000000 ] - [ 0.0124511600000000, -0.0050343700000000, -0.0079008500000000 ] - [ -0.0024129200000000, 0.0000051300000000, 0.0000916300000000 ] - [ 0.0119362200000000, 0.0046864300000000, 0.0076197400000000 ] - [ 0.0037738000000000, -0.0000525100000000, 0.0001366900000000 ] - [ -0.0014827500000000, -0.0011566600000000, 0.0011263700000000 ] - [ -0.0014881400000000, 0.0011476300000000, -0.0009379800000000 ] - [ -0.0002738200000000, 0.0012339700000000, -0.0001310200000000 ] - [ -0.0002785900000000, -0.0012314700000000, 0.0003185100000000 ] - [ 0.0005085100000000, -0.0000065600000000, 0.0000853100000000 ] - [ 0.0000541100000000, -0.0001071200000000, -0.0002600300000000 ] - [ -0.0000723500000000, -0.0000006300000000, -0.0000862600000000 ] - [ 0.0000355600000000, 0.0001058700000000, 0.0000879200000000 ] - [ -0.0001396200000000, 0.0000037400000000, -0.0000956100000000 ] - [ 0.0000398700000000, -0.0002282200000000, 0.0000808800000000 ] - [ 0.0000304700000000, 0.0002271600000000, -0.0002611100000000 ] - [ -0.0001867900000000, -0.0000640500000000, -0.0003190000000000 ] - [ -0.0001882400000000, 0.0000688300000000, 0.0001358100000000 ] - [ 0.0004300700000000, -0.0000069700000000, -0.0000814200000000 ] - [ 0.0001798900000000, -0.0000004500000000, 0.0000779500000000 ] - [ -0.0000687200000000, 0.0002068500000000, -0.0000522600000000 ] - [ -0.0000930900000000, -0.0002129900000000, 0.0002201800000000 ] - [ 0.0004688800000000, 0.0000003000000000, -0.0003668100000000 ] - [ 0.0004785600000000, 0.0000103100000000, 0.0005332100000000 ] - [ -0.0019781800000000, -0.0000007300000000, 0.0000884700000000 ] - [ 0.0000143900000000, 0.0003761800000000, -0.0005106000000000 ] - [ -0.0000890100000000, 0.0000082600000000, 0.0000838900000000 ] - [ 0.0000052200000000, -0.0003822100000000, 0.0006652200000000 ] - [ 0.0001798900000000, 0.0000004500000000, -0.0000779500000000 ] - [ -0.0000687200000000, -0.0002068500000000, 0.0000522600000000 ] - [ -0.0000930900000000, 0.0002129900000000, -0.0002201800000000 ] - [ 0.0000052200000000, 0.0003822100000000, -0.0006652200000000 ] - [ 0.0000143900000000, -0.0003761800000000, 0.0005106000000000 ] - [ -0.0000890100000000, -0.0000082600000000, -0.0000838900000000 ] - [ 0.0004785600000000, -0.0000103100000000, -0.0005332100000000 ] - [ -0.0019781800000000, 0.0000007300000000, -0.0000884700000000 ] - [ 0.0004688800000000, -0.0000003000000000, 0.0003668100000000 ] - [ -0.0001396200000000, -0.0000037400000000, 0.0000956100000000 ] - [ 0.0000398700000000, 0.0002282200000000, -0.0000808800000000 ] - [ 0.0000304700000000, -0.0002271600000000, 0.0002611100000000 ] - [ 0.0000355600000000, -0.0001058700000000, -0.0000879200000000 ] - [ 0.0000541100000000, 0.0001071200000000, 0.0002600300000000 ] - [ -0.0000723500000000, 0.0000006300000000, 0.0000862600000000 ] - [ -0.0001882400000000, -0.0000688300000000, -0.0001358100000000 ] - [ 0.0004300700000000, 0.0000069700000000, 0.0000814200000000 ] - [ -0.0001867900000000, 0.0000640500000000, 0.0003190000000000 ] - [ -0.0703081800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112561000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112628900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006629000000000, -0.0069205600000000, 0.0040551300000000 ] - [ -0.0007301900000000, 0.0068890100000000, -0.0040889100000000 ] - [ 0.0021836900000000, 0.0000263400000000, 0.0000083900000000 ] - [ -0.0007301900000000, -0.0068890100000000, 0.0040889100000000 ] - [ 0.0021836900000000, -0.0000263400000000, -0.0000083900000000 ] - [ -0.0006629000000000, 0.0069205600000000, -0.0040551300000000 ] - [ -0.0003378800000000, 0.0000381900000000, 0.0000273400000000 ] - [ 0.0001370900000000, 0.0000034200000000, 0.0002004500000000 ] - [ 0.0002186800000000, -0.0000143600000000, -0.0001545500000000 ] - [ 0.0000595300000000, -0.0002002400000000, 0.0000761700000000 ] - [ -0.0000504600000000, 0.0001929000000000, -0.0000089400000000 ] - [ 0.0000053600000000, 0.0000132300000000, 0.0000203400000000 ] - [ 0.0000521700000000, 0.0000220100000000, 0.0004172600000000 ] - [ 0.0001912000000000, -0.0000464300000000, 0.0000332800000000 ] - [ 0.0000203400000000, -0.0000110200000000, -0.0003660600000000 ] - [ -0.0000504600000000, -0.0001929000000000, 0.0000089400000000 ] - [ 0.0000053600000000, -0.0000132300000000, -0.0000203400000000 ] - [ 0.0000595300000000, 0.0002002400000000, -0.0000761700000000 ] - [ -0.0003378800000000, -0.0000381900000000, -0.0000273400000000 ] - [ 0.0001370900000000, -0.0000034200000000, -0.0002004500000000 ] - [ 0.0002186800000000, 0.0000143600000000, 0.0001545500000000 ] - [ 0.0000203400000000, 0.0000110200000000, 0.0003660600000000 ] - [ 0.0000521700000000, -0.0000220100000000, -0.0004172600000000 ] - [ 0.0001912000000000, 0.0000464300000000, -0.0000332800000000 ] - [ -0.0025900200000000, 0.0000210600000000, -0.0000104700000000 ] - [ 0.0016615200000000, -0.0007889200000000, -0.0026967300000000 ] - [ 0.0016915500000000, 0.0007836400000000, 0.0026806500000000 ] - [ -0.0001290900000000, -0.0014073900000000, 0.0021823100000000 ] - [ -0.0001749400000000, 0.0014077200000000, -0.0021880100000000 ] - [ 0.0005936100000000, 0.0000043300000000, -0.0000101500000000 ] - [ -0.0001068900000000, -0.0004111400000000, 0.0000216400000000 ] - [ 0.0003146400000000, -0.0000196500000000, 0.0000037000000000 ] - [ -0.0001306100000000, 0.0004114200000000, -0.0000424100000000 ] - [ -0.0001749400000000, -0.0014077200000000, 0.0021880100000000 ] - [ 0.0005936100000000, -0.0000043300000000, 0.0000101500000000 ] - [ -0.0001290900000000, 0.0014073900000000, -0.0021823100000000 ] - [ -0.0025900200000000, -0.0000210600000000, 0.0000104700000000 ] - [ 0.0016615200000000, 0.0007889200000000, 0.0026967300000000 ] - [ 0.0016915500000000, -0.0007836400000000, -0.0026806500000000 ] - [ -0.0001306100000000, -0.0004114200000000, 0.0000424100000000 ] - [ -0.0001068900000000, 0.0004111400000000, -0.0000216400000000 ] - [ 0.0003146400000000, 0.0000196500000000, -0.0000037000000000 ] - [ 0.0000077100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000329600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000322800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000286900000000, -0.0000014600000000, 0.0000739500000000 ] - [ 0.0000075000000000, -0.0000227400000000, -0.0000911700000000 ] - [ -0.0000160000000000, 0.0000127200000000, -0.0000010200000000 ] - [ 0.0000075000000000, 0.0000227400000000, 0.0000911700000000 ] - [ -0.0000160000000000, -0.0000127200000000, 0.0000010200000000 ] - [ 0.0000286900000000, 0.0000014600000000, -0.0000739500000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0091426600000000, 0.0109340500000000 ] - [ -0.0003179900000000, 0.0001835900000000, 0.0024958700000000 ] - [ 0.0003179900000000, 0.0001835900000000, 0.0024958700000000 ] - [ -0.0079177700000000, 0.0045713300000000, 0.0109340500000000 ] - [ 0.0079177700000000, 0.0045713300000000, 0.0109340500000000 ] - [ 0.0000000000000000, 0.0003716600000000, 0.0012086700000000 ] - [ -0.0003218600000000, -0.0001858300000000, 0.0012086700000000 ] - [ 0.0000000000000000, -0.0003671800000000, 0.0024958700000000 ] - [ 0.0003218600000000, -0.0001858300000000, 0.0012086700000000 ] - [ -0.0075969900000000, 0.0043861200000000, 0.0109480900000000 ] - [ 0.0000000000000000, 0.0003675100000000, 0.0013667700000000 ] - [ 0.0075969900000000, 0.0043861200000000, 0.0109480900000000 ] - [ 0.0000000000000000, -0.0087722400000000, 0.0109480900000000 ] - [ 0.0003244300000000, 0.0001873100000000, 0.0026538200000000 ] - [ -0.0003244300000000, 0.0001873100000000, 0.0026538200000000 ] - [ -0.0003182800000000, -0.0001837600000000, 0.0013667700000000 ] - [ 0.0003182800000000, -0.0001837600000000, 0.0013667700000000 ] - [ 0.0000000000000000, -0.0003746200000000, 0.0026538200000000 ] - [ 0.0000723600000000, -0.0000417800000000, -0.0006460700000000 ] - [ 0.0000000000000000, 0.0001131000000000, -0.0006725800000000 ] - [ -0.0000723600000000, -0.0000417800000000, -0.0006460700000000 ] - [ 0.0000000000000000, 0.0000835600000000, -0.0006460700000000 ] - [ 0.0002443500000000, 0.0001410800000000, -0.0010179600000000 ] - [ -0.0002443500000000, 0.0001410800000000, -0.0010179600000000 ] - [ -0.0000979400000000, -0.0000565500000000, -0.0006725800000000 ] - [ 0.0000979400000000, -0.0000565500000000, -0.0006725800000000 ] - [ 0.0000000000000000, -0.0002821500000000, -0.0010179600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003796000000000 ] - [ -0.0003281100000000, 0.0001633000000000, -0.0006503200000000 ] - [ 0.0003281100000000, 0.0001633000000000, -0.0006503200000000 ] - [ 0.0000226300000000, -0.0003658000000000, -0.0006503200000000 ] - [ -0.0000226300000000, -0.0003658000000000, -0.0006503200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021125700000000 ] - [ -0.0003054800000000, 0.0002025000000000, -0.0006503200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002242500000000 ] - [ 0.0003054800000000, 0.0002025000000000, -0.0006503200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005092800000000 ] - [ 0.0003422700000000, 0.0001662900000000, -0.0007851900000000 ] - [ -0.0003422700000000, 0.0001662900000000, -0.0007851900000000 ] - [ -0.0003151500000000, 0.0002132700000000, -0.0007851900000000 ] - [ 0.0003151500000000, 0.0002132700000000, -0.0007851900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003633500000000 ] - [ 0.0000271300000000, -0.0003795600000000, -0.0007851900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022693100000000 ] - [ -0.0000271300000000, -0.0003795600000000, -0.0007851900000000 ] - [ 0.0000000000000000, 0.0000705100000000, -0.0005009400000000 ] - [ -0.0002367700000000, 0.0001367000000000, -0.0008769100000000 ] - [ 0.0002367700000000, 0.0001367000000000, -0.0008769100000000 ] - [ 0.0000610600000000, -0.0000352500000000, -0.0005009400000000 ] - [ -0.0000610600000000, -0.0000352500000000, -0.0005009400000000 ] - [ 0.0000000000000000, 0.0001152400000000, -0.0005257700000000 ] - [ -0.0000998000000000, -0.0000576200000000, -0.0005257700000000 ] - [ 0.0000000000000000, -0.0002734000000000, -0.0008769100000000 ] - [ 0.0000998000000000, -0.0000576200000000, -0.0005257700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0560667900000000 ] - [ -0.0000514800000000, -0.0046923200000000, -0.0079300600000000 ] - [ 0.0000514800000000, -0.0046923200000000, -0.0079300600000000 ] - [ 0.0040894100000000, 0.0023015700000000, -0.0079300600000000 ] - [ -0.0040894100000000, 0.0023015700000000, -0.0079300600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027293000000000 ] - [ 0.0040379300000000, 0.0023907500000000, -0.0079300600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027427700000000 ] - [ -0.0040379300000000, 0.0023907500000000, -0.0079300600000000 ] - [ 0.0000000000000000, 0.0000842200000000, 0.0006264700000000 ] - [ 0.0001470300000000, -0.0000848900000000, 0.0006890100000000 ] - [ -0.0001470300000000, -0.0000848900000000, 0.0006890100000000 ] - [ 0.0000729400000000, -0.0000421100000000, 0.0006264700000000 ] - [ -0.0000729400000000, -0.0000421100000000, 0.0006264700000000 ] - [ 0.0000000000000000, -0.0004493600000000, 0.0010927800000000 ] - [ 0.0003891600000000, 0.0002246800000000, 0.0010927800000000 ] - [ 0.0000000000000000, 0.0001697800000000, 0.0006890100000000 ] - [ -0.0003891600000000, 0.0002246800000000, 0.0010927800000000 ] - [ -0.0000055500000000, 0.0000032000000000, 0.0005663300000000 ] - [ 0.0000000000000000, -0.0004370000000000, 0.0010480400000000 ] - [ 0.0000055500000000, 0.0000032000000000, 0.0005663300000000 ] - [ 0.0000000000000000, -0.0000064000000000, 0.0005663300000000 ] - [ -0.0002098600000000, -0.0001211600000000, 0.0006403400000000 ] - [ 0.0002098600000000, -0.0001211600000000, 0.0006403400000000 ] - [ 0.0003784500000000, 0.0002185000000000, 0.0010480400000000 ] - [ -0.0003784500000000, 0.0002185000000000, 0.0010480400000000 ] - [ 0.0000000000000000, 0.0002423200000000, 0.0006403400000000 ] - [ 0.0000000000000000, 0.0017699700000000, 0.0028986900000000 ] - [ -0.0007656900000000, 0.0004420700000000, 0.0018471100000000 ] - [ 0.0007656900000000, 0.0004420700000000, 0.0018471100000000 ] - [ 0.0015328400000000, -0.0008849800000000, 0.0028986900000000 ] - [ -0.0015328400000000, -0.0008849800000000, 0.0028986900000000 ] - [ 0.0000000000000000, -0.0004162200000000, -0.0001651800000000 ] - [ 0.0003604600000000, 0.0002081100000000, -0.0001651800000000 ] - [ 0.0000000000000000, -0.0008841400000000, 0.0018471100000000 ] - [ -0.0003604600000000, 0.0002081100000000, -0.0001651800000000 ] - [ 0.0015120900000000, -0.0008730100000000, 0.0029260600000000 ] - [ 0.0000000000000000, -0.0004055800000000, -0.0001448400000000 ] - [ -0.0015120900000000, -0.0008730100000000, 0.0029260600000000 ] - [ 0.0000000000000000, 0.0017460200000000, 0.0029260600000000 ] - [ 0.0007404600000000, 0.0004275000000000, 0.0018549700000000 ] - [ -0.0007404600000000, 0.0004275000000000, 0.0018549700000000 ] - [ 0.0003512400000000, 0.0002027900000000, -0.0001448400000000 ] - [ -0.0003512400000000, 0.0002027900000000, -0.0001448400000000 ] - [ 0.0000000000000000, -0.0008550100000000, 0.0018549700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005792600000000 ] - [ -0.0000213700000000, -0.0000267700000000, 0.0006532400000000 ] - [ 0.0000213700000000, -0.0000267700000000, 0.0006532400000000 ] - [ 0.0000338700000000, -0.0000051300000000, 0.0006532400000000 ] - [ -0.0000338700000000, -0.0000051300000000, 0.0006532400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006746900000000 ] - [ 0.0000124900000000, 0.0000318900000000, 0.0006532400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006768200000000 ] - [ -0.0000124900000000, 0.0000318900000000, 0.0006532400000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007068400000000, 0.0000021800000000, -0.0001056100000000 ] - [ -0.0003867600000000, -0.0000140300000000, -0.0005927800000000 ] - [ -0.0004103300000000, 0.0000108000000000, 0.0004026900000000 ] - [ -0.0001178100000000, 0.0005018500000000, 0.0003764300000000 ] - [ -0.0001102800000000, -0.0004810200000000, -0.0005665500000000 ] - [ 0.0000834600000000, -0.0000011800000000, -0.0000919500000000 ] - [ 0.0001871700000000, -0.0000024100000000, -0.0001213900000000 ] - [ -0.0002295300000000, 0.0000000000000000, -0.0000920200000000 ] - [ 0.0001734000000000, -0.0000162600000000, -0.0000686800000000 ] - [ 0.0026266900000000, 0.0016077000000000, 0.0027802300000000 ] - [ -0.0013559200000000, 0.0000017400000000, 0.0000818900000000 ] - [ 0.0025161000000000, -0.0015241900000000, -0.0024842200000000 ] - [ 0.0005167900000000, 0.0000153100000000, 0.0000877900000000 ] - [ -0.0002878500000000, -0.0006155300000000, 0.0002250600000000 ] - [ -0.0002980200000000, 0.0006121500000000, -0.0000487300000000 ] - [ -0.0002011700000000, 0.0004178600000000, -0.0002482100000000 ] - [ -0.0002322700000000, -0.0004296200000000, 0.0004229600000000 ] - [ -0.0001406100000000, -0.0000092100000000, 0.0000833500000000 ] - [ 0.0000013200000000, 0.0000025400000000, -0.0000684200000000 ] - [ 0.0000287100000000, 0.0000004000000000, -0.0000814800000000 ] - [ -0.0000250900000000, 0.0000133200000000, -0.0000758100000000 ] - [ -0.0000983400000000, 0.0000094200000000, -0.0000812000000000 ] - [ 0.0000157100000000, 0.0000074400000000, -0.0000111600000000 ] - [ 0.0000144800000000, -0.0000083400000000, -0.0001525500000000 ] - [ -0.0000133000000000, -0.0000488700000000, -0.0001436300000000 ] - [ -0.0000304200000000, 0.0000398100000000, -0.0000180400000000 ] - [ -0.0000018900000000, -0.0000147000000000, -0.0000721800000000 ] - [ -0.0000018900000000, 0.0000147000000000, 0.0000721800000000 ] - [ -0.0000133000000000, 0.0000488700000000, 0.0001436300000000 ] - [ -0.0000304200000000, -0.0000398100000000, 0.0000180400000000 ] - [ 0.0000157100000000, -0.0000074400000000, 0.0000111600000000 ] - [ 0.0000144800000000, 0.0000083400000000, 0.0001525500000000 ] - [ -0.0000983400000000, -0.0000094200000000, 0.0000812000000000 ] - [ 0.0000013200000000, -0.0000025400000000, 0.0000684200000000 ] - [ 0.0000287100000000, -0.0000004000000000, 0.0000814800000000 ] - [ -0.0000250900000000, -0.0000133200000000, 0.0000758100000000 ] - [ -0.0001406100000000, 0.0000092100000000, -0.0000833500000000 ] - [ -0.0002011700000000, -0.0004178600000000, 0.0002482100000000 ] - [ -0.0002322700000000, 0.0004296200000000, -0.0004229600000000 ] - [ -0.0002878500000000, 0.0006155300000000, -0.0002250600000000 ] - [ -0.0002980200000000, -0.0006121500000000, 0.0000487300000000 ] - [ 0.0005167900000000, -0.0000153100000000, -0.0000877900000000 ] - [ 0.0026266900000000, -0.0016077000000000, -0.0027802300000000 ] - [ -0.0013559200000000, -0.0000017400000000, -0.0000818900000000 ] - [ 0.0025161000000000, 0.0015241900000000, 0.0024842200000000 ] - [ 0.0007068400000000, -0.0000021800000000, 0.0001056100000000 ] - [ -0.0003867600000000, 0.0000140300000000, 0.0005927800000000 ] - [ -0.0004103300000000, -0.0000108000000000, -0.0004026900000000 ] - [ 0.0001734000000000, 0.0000162600000000, 0.0000686800000000 ] - [ 0.0001871700000000, 0.0000024100000000, 0.0001213900000000 ] - [ -0.0002295300000000, 0.0000000000000000, 0.0000920200000000 ] - [ -0.0001102800000000, 0.0004810200000000, 0.0005665500000000 ] - [ 0.0000834600000000, 0.0000011800000000, 0.0000919500000000 ] - [ -0.0001178100000000, -0.0005018500000000, -0.0003764300000000 ] - [ -0.0025903700000000, -0.0000908200000000, 0.0000628800000000 ] - [ 0.0016028100000000, 0.0007466500000000, 0.0008031100000000 ] - [ 0.0017496300000000, -0.0008261300000000, -0.0007062400000000 ] - [ -0.0001374800000000, -0.0004233500000000, 0.0004031200000000 ] - [ -0.0001003500000000, 0.0003990100000000, -0.0003162700000000 ] - [ 0.0003140200000000, 0.0000813800000000, 0.0000463900000000 ] - [ -0.0002352400000000, -0.0013642300000000, 0.0015914000000000 ] - [ 0.0005932300000000, 0.0000203400000000, 0.0000436300000000 ] - [ -0.0000695700000000, 0.0014508300000000, -0.0014641300000000 ] - [ 0.0000066200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000631000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000612800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000486300000000, -0.0000441300000000, 0.0000264500000000 ] - [ -0.0000133800000000, -0.0000655100000000, -0.0000264000000000 ] - [ -0.0000168400000000, -0.0000010800000000, -0.0000004700000000 ] - [ -0.0000133800000000, 0.0000655100000000, 0.0000264000000000 ] - [ -0.0000168400000000, 0.0000010800000000, 0.0000004700000000 ] - [ 0.0000486300000000, 0.0000441300000000, -0.0000264500000000 ] - [ -0.0002352400000000, 0.0013642300000000, -0.0015914000000000 ] - [ 0.0005932300000000, -0.0000203400000000, -0.0000436300000000 ] - [ -0.0000695700000000, -0.0014508300000000, 0.0014641300000000 ] - [ 0.0003140200000000, -0.0000813800000000, -0.0000463900000000 ] - [ -0.0001374800000000, 0.0004233500000000, -0.0004031200000000 ] - [ -0.0001003500000000, -0.0003990100000000, 0.0003162700000000 ] - [ 0.0016028100000000, -0.0007466500000000, -0.0008031100000000 ] - [ 0.0017496300000000, 0.0008261300000000, 0.0007062400000000 ] - [ -0.0025903700000000, 0.0000908200000000, -0.0000628800000000 ] - [ -0.0175853700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035365700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035227900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004257900000000, -0.0018143700000000, 0.0003075800000000 ] - [ 0.0003995700000000, 0.0017846200000000, -0.0003101500000000 ] - [ 0.0002056400000000, 0.0000015900000000, -0.0000003100000000 ] - [ 0.0003995700000000, -0.0017846200000000, 0.0003101500000000 ] - [ 0.0002056400000000, -0.0000015900000000, 0.0000003100000000 ] - [ 0.0004257900000000, 0.0018143700000000, -0.0003075800000000 ] - [ -0.0000689500000000, -0.0000371600000000, 0.0000771100000000 ] - [ 0.0000835000000000, -0.0000120500000000, 0.0000183600000000 ] - [ -0.0000062200000000, 0.0000012500000000, -0.0000748200000000 ] - [ -0.0000096900000000, -0.0000379600000000, 0.0000191700000000 ] - [ 0.0000525400000000, 0.0000176400000000, 0.0001069500000000 ] - [ 0.0000739800000000, -0.0000058000000000, -0.0000704900000000 ] - [ -0.0000167200000000, 0.0000039300000000, 0.0000951900000000 ] - [ 0.0000493200000000, 0.0000339300000000, -0.0000570100000000 ] - [ -0.0000043400000000, 0.0000361200000000, 0.0000011800000000 ] - [ -0.0000043400000000, -0.0000361200000000, -0.0000011800000000 ] - [ -0.0000167200000000, -0.0000039300000000, -0.0000951900000000 ] - [ 0.0000493200000000, -0.0000339300000000, 0.0000570100000000 ] - [ 0.0000525400000000, -0.0000176400000000, -0.0001069500000000 ] - [ 0.0000739800000000, 0.0000058000000000, 0.0000704900000000 ] - [ -0.0000096900000000, 0.0000379600000000, -0.0000191700000000 ] - [ -0.0000689500000000, 0.0000371600000000, -0.0000771100000000 ] - [ 0.0000835000000000, 0.0000120500000000, -0.0000183600000000 ] - [ -0.0000062200000000, -0.0000012500000000, 0.0000748200000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0015463900000000 ] - [ -0.0006254200000000, 0.0003657200000000, -0.0009552600000000 ] - [ 0.0006254200000000, 0.0003657200000000, -0.0009552600000000 ] - [ -0.0000040200000000, -0.0007244900000000, -0.0009552600000000 ] - [ 0.0000040200000000, -0.0007244900000000, -0.0009552600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001734700000000 ] - [ -0.0006294300000000, 0.0003587700000000, -0.0009552600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001576600000000 ] - [ 0.0006294300000000, 0.0003587700000000, -0.0009552600000000 ] - [ 0.0004651000000000, 0.0002685200000000, 0.0011423300000000 ] - [ 0.0000000000000000, 0.0000717700000000, 0.0009290100000000 ] - [ -0.0004651000000000, 0.0002685200000000, 0.0011423300000000 ] - [ 0.0000000000000000, -0.0006055200000000, 0.0005378400000000 ] - [ 0.0000621600000000, -0.0000358900000000, 0.0009290100000000 ] - [ -0.0000621600000000, -0.0000358900000000, 0.0009290100000000 ] - [ -0.0005243900000000, 0.0003027600000000, 0.0005378400000000 ] - [ 0.0005243900000000, 0.0003027600000000, 0.0005378400000000 ] - [ 0.0000000000000000, -0.0005370500000000, 0.0011423300000000 ] - [ 0.0000380400000000, 0.0000219600000000, -0.0006326400000000 ] - [ 0.0000000000000000, -0.0000218000000000, -0.0006916100000000 ] - [ -0.0000380400000000, 0.0000219600000000, -0.0006326400000000 ] - [ 0.0000000000000000, 0.0000167300000000, -0.0007486200000000 ] - [ -0.0000188800000000, 0.0000109000000000, -0.0006916100000000 ] - [ 0.0000188800000000, 0.0000109000000000, -0.0006916100000000 ] - [ 0.0000144800000000, -0.0000083600000000, -0.0007486200000000 ] - [ -0.0000144800000000, -0.0000083600000000, -0.0007486200000000 ] - [ 0.0000000000000000, -0.0000439300000000, -0.0006326400000000 ] - [ 0.0000000000000000, -0.0000148500000000, -0.0005239900000000 ] - [ 0.0000009200000000, 0.0000005300000000, -0.0006256400000000 ] - [ -0.0000009200000000, 0.0000005300000000, -0.0006256400000000 ] - [ 0.0000198700000000, 0.0000114700000000, -0.0005659100000000 ] - [ -0.0000198700000000, 0.0000114700000000, -0.0005659100000000 ] - [ 0.0000000000000000, -0.0000010600000000, -0.0006256400000000 ] - [ -0.0000128600000000, 0.0000074300000000, -0.0005239900000000 ] - [ 0.0000000000000000, -0.0000229400000000, -0.0005659100000000 ] - [ 0.0000128600000000, 0.0000074300000000, -0.0005239900000000 ] - [ 0.0000000000000000, -0.0003934800000000, 0.0009136400000000 ] - [ 0.0005516300000000, 0.0003184800000000, 0.0003955800000000 ] - [ -0.0005516300000000, 0.0003184800000000, 0.0003955800000000 ] - [ -0.0000521800000000, -0.0000301300000000, 0.0007891000000000 ] - [ 0.0000521800000000, -0.0000301300000000, 0.0007891000000000 ] - [ 0.0000000000000000, -0.0006369700000000, 0.0003955800000000 ] - [ -0.0003407700000000, 0.0001967400000000, 0.0009136400000000 ] - [ 0.0000000000000000, 0.0000602500000000, 0.0007891000000000 ] - [ 0.0003407700000000, 0.0001967400000000, 0.0009136400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013671600000000 ] - [ 0.0006469300000000, 0.0003689400000000, -0.0008001500000000 ] - [ -0.0006469300000000, 0.0003689400000000, -0.0008001500000000 ] - [ -0.0006429700000000, 0.0003757900000000, -0.0008001500000000 ] - [ 0.0006429700000000, 0.0003757900000000, -0.0008001500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000100500000000 ] - [ 0.0000039600000000, -0.0007447300000000, -0.0008001500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003190300000000 ] - [ -0.0000039600000000, -0.0007447300000000, -0.0008001500000000 ] - [ 0.0000000000000000, 0.0024429300000000, 0.0029857500000000 ] - [ 0.0026244600000000, 0.0015152300000000, 0.0018985800000000 ] - [ -0.0026244600000000, 0.0015152300000000, 0.0018985800000000 ] - [ 0.0000138100000000, 0.0000079800000000, -0.0001225200000000 ] - [ -0.0000138100000000, 0.0000079800000000, -0.0001225200000000 ] - [ 0.0000000000000000, -0.0030304600000000, 0.0018985800000000 ] - [ 0.0021156400000000, -0.0012214700000000, 0.0029857500000000 ] - [ 0.0000000000000000, -0.0000159500000000, -0.0001225200000000 ] - [ -0.0021156400000000, -0.0012214700000000, 0.0029857500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005769000000000 ] - [ -0.0000622000000000, -0.0000958000000000, 0.0006656900000000 ] - [ 0.0000622000000000, -0.0000958000000000, 0.0006656900000000 ] - [ 0.0001140600000000, -0.0000059700000000, 0.0006656900000000 ] - [ -0.0001140600000000, -0.0000059700000000, 0.0006656900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006947300000000 ] - [ 0.0000518600000000, 0.0001017600000000, 0.0006656900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006928100000000 ] - [ -0.0000518600000000, 0.0001017600000000, 0.0006656900000000 ] - [ -0.0022545000000000, -0.0013016400000000, 0.0028308900000000 ] - [ 0.0000000000000000, -0.0000578200000000, -0.0002079400000000 ] - [ 0.0022545000000000, -0.0013016400000000, 0.0028308900000000 ] - [ 0.0000000000000000, -0.0031809000000000, 0.0017902500000000 ] - [ -0.0000500700000000, 0.0000289100000000, -0.0002079400000000 ] - [ 0.0000500700000000, 0.0000289100000000, -0.0002079400000000 ] - [ -0.0027547400000000, 0.0015904500000000, 0.0017902500000000 ] - [ 0.0027547400000000, 0.0015904500000000, 0.0017902500000000 ] - [ 0.0000000000000000, 0.0026032700000000, 0.0028308900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0164245700000000 ] - [ -0.0000313700000000, -0.0003567500000000, -0.0027248100000000 ] - [ 0.0000313700000000, -0.0003567500000000, -0.0027248100000000 ] - [ 0.0003246400000000, 0.0001512100000000, -0.0027248100000000 ] - [ -0.0003246400000000, 0.0001512100000000, -0.0027248100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012908700000000 ] - [ 0.0002932700000000, 0.0002055400000000, -0.0027248100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012898300000000 ] - [ -0.0002932700000000, 0.0002055400000000, -0.0027248100000000 ] - [ 0.0000450300000000, 0.0000260000000000, 0.0007431400000000 ] - [ 0.0000000000000000, 0.0000902800000000, 0.0005742400000000 ] - [ -0.0000450300000000, 0.0000260000000000, 0.0007431400000000 ] - [ 0.0000000000000000, 0.0000505100000000, 0.0007618000000000 ] - [ 0.0000781800000000, -0.0000451400000000, 0.0005742400000000 ] - [ -0.0000781800000000, -0.0000451400000000, 0.0005742400000000 ] - [ 0.0000437400000000, -0.0000252500000000, 0.0007618000000000 ] - [ -0.0000437400000000, -0.0000252500000000, 0.0007618000000000 ] - [ 0.0000000000000000, -0.0000520000000000, 0.0007431400000000 ] - [ 0.0000000000000000, -0.0001234300000000, 0.0007395300000000 ] - [ -0.0001085000000000, -0.0000626400000000, 0.0007214700000000 ] - [ 0.0001085000000000, -0.0000626400000000, 0.0007214700000000 ] - [ -0.0000991000000000, -0.0000572200000000, 0.0005379700000000 ] - [ 0.0000991000000000, -0.0000572200000000, 0.0005379700000000 ] - [ 0.0000000000000000, 0.0001252900000000, 0.0007214700000000 ] - [ -0.0001068900000000, 0.0000617200000000, 0.0007395300000000 ] - [ 0.0000000000000000, 0.0001144300000000, 0.0005379700000000 ] - [ 0.0001068900000000, 0.0000617200000000, 0.0007395300000000 ]