# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41ce75a3-448e-4598-aab8-71f4bccaef02/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 CdCN2 / R-3m (166) / materials id 10969](https://mdr.nims.go.jp/datasets/4a6c2d03-1463-482f-81b5-a0b90a4ca0f2) ## 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: - [ 1.767065260000002, 1.020215603333332, 4.848853186666662 ] # a - [ -1.767065259999998, 1.020215603333332, 4.848853186666662 ] # b - [ 0.000000000000002, -2.040431206666668, 4.848853186666662 ] # c points: - symbol: C # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 12.010700 - symbol: N # 2 coordinates: [ 0.584911010000000, 0.584911020000001, 0.584911010000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.415088980000000, 0.415088990000000, 0.415088980000000 ] mass: 14.006700 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.282955027931453, 0.163364161577337, 0.068744777476441 ] # a* - [ -0.282955027931453, 0.163364161577337, 0.068744777476442 ] # b* - [ -0.000000000000000, -0.326728323154673, 0.068744777476441 ] # c*unit_cell: lattice: - [ 3.534130520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.767065260000000, 3.060646810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.546559560000000 ] # c points: - symbol: C # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.251577680000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.081755650000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.584911020000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.415088980000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918244350000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.748422320000000 ] mass: 14.006700 reduced_to: 5 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 10supercell: lattice: - [ 10.602391560000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.301195780000000, 9.181940430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.546559560000000 ] # c points: - symbol: C # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 12.010700 reduced_to: 1 - symbol: N # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.251577680000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.081755650000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.584911020000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.415088980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.918244350000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.748422320000000 ] mass: 14.006700 reduced_to: 37 - symbol: Cd # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 82born_effective_charge:- # 1 (C) - [ -0.282742230000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.282742230000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, 5.611809180000000 ]- # 2 (N) - [ -1.091530540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.091530540000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -4.482572660000000 ]- # 3 (N) - [ -1.091530540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.091530540000000, 0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, -4.482572660000000 ]- # 4 (Cd) - [ 2.465803310000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.465803310000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.353336140000000 ]dielectric_constant: - [ 3.468445170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.468445170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.035240940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1218476200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016546200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016370600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002438900000000, -0.0008056700000000, 0.0008481700000000 ] - [ 0.0002448300000000, 0.0008125800000000, -0.0008398000000000 ] - [ 0.0000229400000000, 0.0000021800000000, 0.0000014100000000 ] - [ 0.0002448300000000, -0.0008125800000000, 0.0008398000000000 ] - [ 0.0000229400000000, -0.0000021800000000, -0.0000014100000000 ] - [ 0.0002438900000000, 0.0008056700000000, -0.0008481700000000 ] - [ -0.0005573400000000, -0.0000009300000000, -0.0000057700000000 ] - [ 0.0000014500000000, 0.0000072900000000, -0.0000385000000000 ] - [ -0.0000017100000000, -0.0000054400000000, 0.0000330400000000 ] - [ 0.0003799500000000, -0.0005439700000000, 0.0014900500000000 ] - [ 0.0003859000000000, 0.0005417600000000, -0.0015078800000000 ] - [ 0.0000224600000000, -0.0000011100000000, -0.0000035500000000 ] - [ 0.0000024800000000, -0.0000150200000000, -0.0000096700000000 ] - [ 0.0000109000000000, 0.0000002500000000, -0.0000062800000000 ] - [ -0.0000019800000000, 0.0000106000000000, -0.0000034300000000 ] - [ 0.0003859000000000, -0.0005417600000000, 0.0015078800000000 ] - [ 0.0000224600000000, 0.0000011100000000, 0.0000035500000000 ] - [ 0.0003799500000000, 0.0005439700000000, -0.0014900500000000 ] - [ -0.0005573400000000, 0.0000009300000000, 0.0000057700000000 ] - [ 0.0000014500000000, -0.0000072900000000, 0.0000385000000000 ] - [ -0.0000017100000000, 0.0000054400000000, -0.0000330400000000 ] - [ -0.0000019800000000, -0.0000106000000000, 0.0000034300000000 ] - [ 0.0000024800000000, 0.0000150200000000, 0.0000096700000000 ] - [ 0.0000109000000000, -0.0000002500000000, 0.0000062800000000 ] - [ 0.0568570300000000, 0.0000273100000000, -0.0020140400000000 ] - [ 0.0008739600000000, 0.0003766400000000, -0.0004955700000000 ] - [ 0.0008521000000000, -0.0003733000000000, 0.0005992100000000 ] - [ 0.0001231500000000, -0.0000724400000000, -0.0000901800000000 ] - [ 0.0001438900000000, 0.0000737100000000, 0.0001829600000000 ] - [ 0.0000502300000000, -0.0000117700000000, 0.0000526400000000 ] - [ 0.0001169700000000, -0.0007834500000000, -0.0006313700000000 ] - [ 0.0000424400000000, 0.0000128600000000, 0.0000543800000000 ] - [ 0.0001036500000000, 0.0007819700000000, 0.0007373500000000 ] - [ 0.0568570300000000, -0.0000273100000000, 0.0020140400000000 ] - [ 0.0008739600000000, -0.0003766400000000, 0.0004955700000000 ] - [ 0.0008521000000000, 0.0003733000000000, -0.0005992100000000 ] - [ 0.0001036500000000, -0.0007819700000000, -0.0007373500000000 ] - [ 0.0001169700000000, 0.0007834500000000, 0.0006313700000000 ] - [ 0.0000424400000000, -0.0000128600000000, -0.0000543800000000 ] - [ 0.0001438900000000, -0.0000737100000000, -0.0001829600000000 ] - [ 0.0000502300000000, 0.0000117700000000, -0.0000526400000000 ] - [ 0.0001231500000000, 0.0000724400000000, 0.0000901800000000 ] - [ 0.0000275900000000, -0.0000039700000000, 0.0000577200000000 ] - [ 0.0000633600000000, -0.0000798200000000, 0.0000431000000000 ] - [ 0.0000840100000000, 0.0000744900000000, 0.0000586900000000 ] - [ -0.0003175700000000, 0.0001961800000000, -0.0012127000000000 ] - [ -0.0003263600000000, -0.0002074400000000, 0.0013208800000000 ] - [ 0.0001218300000000, 0.0000049900000000, 0.0000496600000000 ] - [ 0.0000272900000000, -0.0000418100000000, 0.0000695900000000 ] - [ -0.0000599100000000, 0.0000006200000000, 0.0000511600000000 ] - [ 0.0000429700000000, 0.0000583500000000, 0.0000405800000000 ] - [ -0.0012391700000000, -0.0000117800000000, -0.0000451500000000 ] - [ -0.0000287400000000, -0.0000177600000000, -0.0001555800000000 ] - [ -0.0000034700000000, 0.0000170400000000, 0.0000540900000000 ] - [ 0.0008132400000000, -0.0011936600000000, -0.0022920500000000 ] - [ 0.0008262700000000, 0.0011837800000000, 0.0022052800000000 ] - [ 0.0001528600000000, 0.0000037500000000, -0.0000480200000000 ] - [ 0.0000100400000000, -0.0000696600000000, -0.0000186500000000 ] - [ -0.0000462600000000, -0.0000005500000000, -0.0000457600000000 ] - [ 0.0000266300000000, 0.0000857500000000, -0.0000771300000000 ] - [ 0.0008262700000000, -0.0011837800000000, -0.0022052800000000 ] - [ 0.0001528600000000, -0.0000037500000000, 0.0000480200000000 ] - [ 0.0008132400000000, 0.0011936600000000, 0.0022920500000000 ] - [ -0.0012391700000000, 0.0000117800000000, 0.0000451500000000 ] - [ -0.0000287400000000, 0.0000177600000000, 0.0001555800000000 ] - [ -0.0000034700000000, -0.0000170400000000, -0.0000540900000000 ] - [ 0.0000266300000000, -0.0000857500000000, 0.0000771300000000 ] - [ 0.0000100400000000, 0.0000696600000000, 0.0000186500000000 ] - [ -0.0000462600000000, 0.0000005500000000, 0.0000457600000000 ] - [ -0.0003263600000000, 0.0002074400000000, -0.0013208800000000 ] - [ 0.0001218300000000, -0.0000049900000000, -0.0000496600000000 ] - [ -0.0003175700000000, -0.0001961800000000, 0.0012127000000000 ] - [ 0.0000275900000000, 0.0000039700000000, -0.0000577200000000 ] - [ 0.0000633600000000, 0.0000798200000000, -0.0000431000000000 ] - [ 0.0000840100000000, -0.0000744900000000, -0.0000586900000000 ] - [ 0.0000429700000000, -0.0000583500000000, -0.0000405800000000 ] - [ 0.0000272900000000, 0.0000418100000000, -0.0000695900000000 ] - [ -0.0000599100000000, -0.0000006200000000, -0.0000511600000000 ] - [ 0.0010273900000000, 0.0000198400000000, 0.0000143600000000 ] - [ -0.0003247000000000, 0.0002716200000000, -0.0001161200000000 ] - [ -0.0003753000000000, -0.0002641900000000, 0.0001145700000000 ] - [ -0.0005102400000000, 0.0009129100000000, 0.0017752500000000 ] - [ -0.0004906300000000, -0.0008511300000000, -0.0018182800000000 ] - [ -0.0002945400000000, -0.0000118300000000, -0.0000029800000000 ] - [ -0.0000262200000000, 0.0001270400000000, -0.0000143300000000 ] - [ 0.0001140800000000, -0.0000056800000000, 0.0000022600000000 ] - [ -0.0000635900000000, -0.0001612300000000, 0.0000176500000000 ] - [ -0.0004906300000000, 0.0008511300000000, 0.0018182800000000 ] - [ -0.0002945400000000, 0.0000118300000000, 0.0000029800000000 ] - [ -0.0005102400000000, -0.0009129100000000, -0.0017752500000000 ] - [ 0.0010273900000000, -0.0000198400000000, -0.0000143600000000 ] - [ -0.0003247000000000, -0.0002716200000000, 0.0001161200000000 ] - [ -0.0003753000000000, 0.0002641900000000, -0.0001145700000000 ] - [ -0.0000635900000000, 0.0001612300000000, -0.0000176500000000 ] - [ -0.0000262200000000, -0.0001270400000000, 0.0000143300000000 ] - [ 0.0001140800000000, 0.0000056800000000, -0.0000022600000000 ] - [ 0.0009701700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004033700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003598500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000961100000000, 0.0002731200000000, 0.0001643100000000 ] - [ 0.0000654800000000, -0.0002608500000000, -0.0001650000000000 ] - [ -0.0001351500000000, 0.0000274800000000, -0.0000004600000000 ] - [ 0.0000654800000000, 0.0002608500000000, 0.0001650000000000 ] - [ -0.0001351500000000, -0.0000274800000000, 0.0000004600000000 ] - [ 0.0000961100000000, -0.0002731200000000, -0.0001643100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -1.3209209500000001 ] - [ 0.0000224700000000, -0.0009765500000000, -0.0234439300000000 ] - [ -0.0000224700000000, -0.0009765500000000, -0.0234439300000000 ] - [ 0.0008344800000000, 0.0005077300000000, -0.0234439300000000 ] - [ -0.0008344800000000, 0.0005077300000000, -0.0234439300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043073800000000 ] - [ 0.0008569500000000, 0.0004688100000000, -0.0234439300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043097500000000 ] - [ -0.0008569500000000, 0.0004688100000000, -0.0234439300000000 ] - [ 0.0000000000000000, 0.0017329200000000, 0.0126098400000000 ] - [ -0.0000344300000000, 0.0000198800000000, 0.0032287500000000 ] - [ 0.0000344300000000, 0.0000198800000000, 0.0032287500000000 ] - [ 0.0015007500000000, -0.0008664600000000, 0.0126098400000000 ] - [ -0.0015007500000000, -0.0008664600000000, 0.0126098400000000 ] - [ 0.0000000000000000, 0.0000028500000000, 0.0019329500000000 ] - [ -0.0000024700000000, -0.0000014200000000, 0.0019329500000000 ] - [ 0.0000000000000000, -0.0000397600000000, 0.0032287500000000 ] - [ 0.0000024700000000, -0.0000014200000000, 0.0019329500000000 ] - [ 0.0014939600000000, -0.0008625400000000, 0.0126102900000000 ] - [ 0.0000000000000000, 0.0000047900000000, 0.0019447400000000 ] - [ -0.0014939600000000, -0.0008625400000000, 0.0126102900000000 ] - [ 0.0000000000000000, 0.0017250800000000, 0.0126102900000000 ] - [ 0.0000353600000000, 0.0000204200000000, 0.0032362100000000 ] - [ -0.0000353600000000, 0.0000204200000000, 0.0032362100000000 ] - [ -0.0000041500000000, -0.0000024000000000, 0.0019447400000000 ] - [ 0.0000041500000000, -0.0000024000000000, 0.0019447400000000 ] - [ 0.0000000000000000, -0.0000408300000000, 0.0032362100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.6443437900000000 ] - [ -0.0077755600000000, -0.0011104900000000, 0.0132457600000000 ] - [ 0.0077755600000000, -0.0011104900000000, 0.0132457600000000 ] - [ 0.0048495000000000, -0.0061785900000000, 0.0132457600000000 ] - [ -0.0048495000000000, -0.0061785900000000, 0.0132457600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023947500000000 ] - [ -0.0029260600000000, 0.0072890800000000, 0.0132457600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026455500000000 ] - [ 0.0029260600000000, 0.0072890800000000, 0.0132457600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.5946405600000000 ] - [ 0.0077783800000000, -0.0011226900000000, 0.0131415400000000 ] - [ -0.0077783800000000, -0.0011226900000000, 0.0131415400000000 ] - [ -0.0029169100000000, 0.0072976200000000, 0.0131415400000000 ] - [ 0.0029169100000000, 0.0072976200000000, 0.0131415400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025314500000000 ] - [ 0.0048614700000000, -0.0061749300000000, 0.0131415400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022822400000000 ] - [ -0.0048614700000000, -0.0061749300000000, 0.0131415400000000 ] - [ 0.0000000000000000, -0.0005140600000000, -0.0100305200000000 ] - [ -0.0000084900000000, 0.0000049000000000, -0.0024474000000000 ] - [ 0.0000084900000000, 0.0000049000000000, -0.0024474000000000 ] - [ -0.0004451900000000, 0.0002570300000000, -0.0100305200000000 ] - [ 0.0004451900000000, 0.0002570300000000, -0.0100305200000000 ] - [ 0.0000000000000000, -0.0001734600000000, -0.0013906900000000 ] - [ 0.0001502200000000, 0.0000867300000000, -0.0013906900000000 ] - [ 0.0000000000000000, -0.0000098000000000, -0.0024474000000000 ] - [ -0.0001502200000000, 0.0000867300000000, -0.0013906900000000 ] - [ 0.0000000000000000, 0.0048607000000000, -0.0115978300000000 ] - [ -0.0005986600000000, 0.0003456400000000, -0.0014491400000000 ] - [ 0.0005986600000000, 0.0003456400000000, -0.0014491400000000 ] - [ 0.0042094900000000, -0.0024303500000000, -0.0115978300000000 ] - [ -0.0042094900000000, -0.0024303500000000, -0.0115978300000000 ] - [ 0.0000000000000000, 0.0000697100000000, -0.0011332600000000 ] - [ -0.0000603700000000, -0.0000348500000000, -0.0011332600000000 ] - [ 0.0000000000000000, -0.0006912700000000, -0.0014491400000000 ] - [ 0.0000603700000000, -0.0000348500000000, -0.0011332600000000 ] - [ 0.0041993400000000, -0.0024244900000000, -0.0114814000000000 ] - [ 0.0000000000000000, 0.0000631900000000, -0.0010338600000000 ] - [ -0.0041993400000000, -0.0024244900000000, -0.0114814000000000 ] - [ 0.0000000000000000, 0.0048489800000000, -0.0114814000000000 ] - [ 0.0005849200000000, 0.0003377100000000, -0.0013532100000000 ] - [ -0.0005849200000000, 0.0003377100000000, -0.0013532100000000 ] - [ -0.0000547300000000, -0.0000316000000000, -0.0010338600000000 ] - [ 0.0000547300000000, -0.0000316000000000, -0.0010338600000000 ] - [ 0.0000000000000000, -0.0006754100000000, -0.0013532100000000 ] - [ -0.0004465300000000, 0.0002578000000000, -0.0101531600000000 ] - [ 0.0000000000000000, -0.0001808200000000, -0.0015016800000000 ] - [ 0.0004465300000000, 0.0002578000000000, -0.0101531600000000 ] - [ 0.0000000000000000, -0.0005156100000000, -0.0101531600000000 ] - [ 0.0000006200000000, 0.0000003600000000, -0.0025521600000000 ] - [ -0.0000006200000000, 0.0000003600000000, -0.0025521600000000 ] - [ 0.0001566000000000, 0.0000904100000000, -0.0015016800000000 ] - [ -0.0001566000000000, 0.0000904100000000, -0.0015016800000000 ] - [ 0.0000000000000000, -0.0000007200000000, -0.0025521600000000 ] - [ 0.0000000000000000, 0.0242178400000000, 0.0169653400000000 ] - [ -0.0027326400000000, 0.0015776900000000, -0.0009432700000000 ] - [ 0.0027326400000000, 0.0015776900000000, -0.0009432700000000 ] - [ 0.0209732700000000, -0.0121089200000000, 0.0169653400000000 ] - [ -0.0209732700000000, -0.0121089200000000, 0.0169653400000000 ] - [ 0.0000000000000000, -0.0003819500000000, -0.0005180200000000 ] - [ 0.0003307800000000, 0.0001909800000000, -0.0005180200000000 ] - [ 0.0000000000000000, -0.0031553800000000, -0.0009432700000000 ] - [ -0.0003307800000000, 0.0001909800000000, -0.0005180200000000 ] - [ 0.0211718100000000, -0.0122235500000000, 0.0170517100000000 ] - [ 0.0000000000000000, -0.0003662100000000, -0.0005201300000000 ] - [ -0.0211718100000000, -0.0122235500000000, 0.0170517100000000 ] - [ 0.0000000000000000, 0.0244471000000000, 0.0170517100000000 ] - [ 0.0027522800000000, 0.0015890300000000, -0.0009479700000000 ] - [ -0.0027522800000000, 0.0015890300000000, -0.0009479700000000 ] - [ 0.0003171500000000, 0.0001831000000000, -0.0005201300000000 ] - [ -0.0003171500000000, 0.0001831000000000, -0.0005201300000000 ] - [ 0.0000000000000000, -0.0031780600000000, -0.0009479700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066081600000000 ] - [ -0.0000082800000000, -0.0008354300000000, 0.0034607500000000 ] - [ 0.0000082800000000, -0.0008354300000000, 0.0034607500000000 ] - [ 0.0007276400000000, 0.0004105500000000, 0.0034607500000000 ] - [ -0.0007276400000000, 0.0004105500000000, 0.0034607500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020434000000000 ] - [ 0.0007193600000000, 0.0004248800000000, 0.0034607500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020449900000000 ] - [ -0.0007193600000000, 0.0004248800000000, 0.0034607500000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0568609000000000, -0.0000743300000000, 0.0025787300000000 ] - [ 0.0008653200000000, 0.0003498900000000, 0.0078181700000000 ] - [ 0.0008606800000000, -0.0003462400000000, -0.0077366800000000 ] - [ 0.0001113100000000, -0.0000616000000000, -0.0028980500000000 ] - [ 0.0001092300000000, 0.0000576500000000, 0.0029370900000000 ] - [ 0.0000425200000000, 0.0000037100000000, -0.0000040100000000 ] - [ 0.0001331100000000, -0.0007997900000000, 0.0048845600000000 ] - [ 0.0000502200000000, -0.0000015400000000, -0.0000050100000000 ] - [ 0.0001341000000000, 0.0007924500000000, -0.0048357500000000 ] - [ -0.0012391200000000, -0.0000003800000000, -0.0000064800000000 ] - [ -0.0000143100000000, -0.0000170700000000, -0.0005889400000000 ] - [ -0.0000176800000000, 0.0000176100000000, 0.0005911300000000 ] - [ 0.0008166100000000, -0.0011829700000000, 0.0041821000000000 ] - [ 0.0008230000000000, 0.0011944100000000, -0.0042175600000000 ] - [ 0.0001529600000000, 0.0000001300000000, -0.0000065600000000 ] - [ 0.0000198200000000, -0.0000801100000000, -0.0000646000000000 ] - [ -0.0000460400000000, -0.0000002000000000, -0.0000061500000000 ] - [ 0.0000169200000000, 0.0000753300000000, 0.0000569300000000 ] - [ -0.0003258000000000, 0.0002039200000000, -0.0004620200000000 ] - [ 0.0001221000000000, 0.0000010000000000, 0.0000112500000000 ] - [ -0.0003178800000000, -0.0001996000000000, 0.0004391200000000 ] - [ 0.0000275800000000, -0.0000078600000000, -0.0000116100000000 ] - [ 0.0000748300000000, 0.0000766300000000, 0.0000103600000000 ] - [ 0.0000729900000000, -0.0000777500000000, 0.0000048600000000 ] - [ 0.0000319300000000, -0.0000482200000000, 0.0001594600000000 ] - [ 0.0000385900000000, 0.0000520400000000, -0.0001411000000000 ] - [ -0.0000597800000000, -0.0000004800000000, 0.0000070100000000 ] - [ -0.0666864300000000, 0.0005300100000000, -0.0030125600000000 ] - [ 0.0064805600000000, 0.0009751800000000, -0.0041530400000000 ] - [ 0.0063676400000000, -0.0009489500000000, 0.0042222100000000 ] - [ 0.0006174900000000, -0.0023757900000000, 0.0015009100000000 ] - [ 0.0006399800000000, 0.0023919500000000, -0.0014088100000000 ] - [ 0.0003185800000000, -0.0000100100000000, 0.0000622100000000 ] - [ 0.0006313400000000, -0.0043303500000000, -0.0026970300000000 ] - [ 0.0003186400000000, 0.0000086400000000, 0.0000582300000000 ] - [ 0.0006261700000000, 0.0042853700000000, 0.0027686500000000 ] - [ -0.0274632300000000, 0.0000177200000000, 0.0000605500000000 ] - [ -0.0008921600000000, 0.0000239200000000, -0.0043598300000000 ] - [ -0.0008831300000000, -0.0000101500000000, 0.0041915200000000 ] - [ -0.0000731700000000, 0.0004397400000000, 0.0014953300000000 ] - [ -0.0000627900000000, -0.0004726700000000, -0.0016326300000000 ] - [ -0.0000014900000000, -0.0000106500000000, -0.0000589400000000 ] - [ -0.0001041800000000, 0.0004831300000000, -0.0027803800000000 ] - [ 0.0003304000000000, 0.0000090600000000, -0.0000543000000000 ] - [ -0.0000908200000000, -0.0004632800000000, 0.0026430000000000 ] - [ 0.0002899600000000, 0.0000021800000000, 0.0000618200000000 ] - [ 0.0000080000000000, -0.0001268200000000, 0.0005755000000000 ] - [ 0.0000333700000000, 0.0001256300000000, -0.0004711500000000 ] - [ -0.0003421500000000, 0.0003572900000000, -0.0035929400000000 ] - [ -0.0003574500000000, -0.0003814000000000, 0.0037350200000000 ] - [ 0.0002232900000000, 0.0000000800000000, 0.0000537200000000 ] - [ 0.0000720600000000, -0.0000723200000000, 0.0001242900000000 ] - [ -0.0001979500000000, 0.0000002300000000, 0.0000529900000000 ] - [ 0.0000850400000000, 0.0000948700000000, -0.0000150800000000 ] - [ -0.0029705400000000, -0.0000145000000000, -0.0000433400000000 ] - [ -0.0003113400000000, 0.0000766200000000, -0.0000157900000000 ] - [ -0.0002677000000000, -0.0000677600000000, -0.0000968300000000 ] - [ 0.0010488100000000, -0.0023206000000000, -0.0065402200000000 ] - [ 0.0010624100000000, 0.0023283200000000, 0.0065038700000000 ] - [ 0.0006895300000000, -0.0000001700000000, -0.0000441800000000 ] - [ 0.0000944400000000, -0.0003284500000000, 0.0000996500000000 ] - [ -0.0001644600000000, 0.0000021300000000, -0.0000456100000000 ] - [ 0.0001068500000000, 0.0003516200000000, -0.0001993500000000 ] - [ -0.0003580900000000, 0.0003737100000000, 0.0008677500000000 ] - [ 0.0002232900000000, -0.0000108000000000, 0.0000495000000000 ] - [ -0.0003414600000000, -0.0003650700000000, -0.0007298000000000 ] - [ 0.0002900500000000, 0.0000019300000000, 0.0000764300000000 ] - [ 0.0000098100000000, 0.0001308100000000, -0.0000939300000000 ] - [ 0.0000314600000000, -0.0001217200000000, 0.0001983200000000 ] - [ 0.0000888400000000, -0.0000893300000000, -0.0000639500000000 ] - [ 0.0000683800000000, 0.0000777400000000, 0.0001744900000000 ] - [ -0.0001980700000000, 0.0000014300000000, 0.0000497900000000 ] - [ 0.0000143900000000, -0.0002441000000000, 0.0005528300000000 ] - [ 0.0000433800000000, -0.0000098500000000, -0.0000619500000000 ] - [ 0.0000113500000000, 0.0002422600000000, -0.0006384800000000 ] - [ -0.0004083200000000, 0.0000123600000000, -0.0000478000000000 ] - [ 0.0001226000000000, 0.0000344100000000, -0.0000150900000000 ] - [ 0.0001403600000000, -0.0000245300000000, -0.0001029200000000 ] - [ -0.0000144100000000, -0.0000445400000000, -0.0001537100000000 ] - [ -0.0000333300000000, 0.0000331600000000, 0.0000255700000000 ] - [ 0.0000805500000000, 0.0000001000000000, -0.0000566000000000 ] - [ 0.0002058700000000, -0.0000450400000000, -0.0000214100000000 ] - [ -0.0003439200000000, 0.0003258100000000, 0.0006707500000000 ] - [ -0.0004116100000000, -0.0003260900000000, -0.0006612700000000 ] - [ 0.0011889000000000, -0.0005551400000000, -0.0000504300000000 ] - [ 0.0012966300000000, 0.0006422200000000, 0.0000186700000000 ] - [ -0.0011371500000000, -0.0000021800000000, 0.0000050700000000 ] - [ -0.0000748500000000, 0.0005792500000000, 0.0002352400000000 ] - [ 0.0001868700000000, 0.0000056400000000, 0.0000032300000000 ] - [ -0.0001030500000000, -0.0006312700000000, -0.0002306900000000 ] - [ 0.0117950800000000, -0.0054474000000000, 0.0039571800000000 ] - [ -0.0020157200000000, 0.0000339700000000, -0.0000063900000000 ] - [ 0.0112865500000000, 0.0050455700000000, -0.0035391000000000 ] - [ 0.0024561900000000, -0.0001037400000000, -0.0000392100000000 ] - [ -0.0013880800000000, -0.0014412100000000, -0.0004596100000000 ] - [ -0.0014280900000000, 0.0013983900000000, 0.0004554000000000 ] - [ -0.0005136700000000, 0.0008898200000000, -0.0001343800000000 ] - [ -0.0004723800000000, -0.0008684000000000, 0.0001333500000000 ] - [ 0.0010510600000000, 0.0000071100000000, -0.0000005800000000 ] - [ 0.0010681900000000, -0.0000039700000000, -0.0000106500000000 ] - [ -0.0005082300000000, 0.0001947000000000, -0.0003789300000000 ] - [ -0.0004688600000000, -0.0002137500000000, 0.0003669900000000 ] - [ 0.0001474600000000, 0.0005809600000000, 0.0003554000000000 ] - [ 0.0001009200000000, -0.0005536300000000, -0.0003671100000000 ] - [ -0.0002588500000000, 0.0000230800000000, -0.0000040500000000 ] - [ 0.0001273100000000, 0.0001450900000000, -0.0000163400000000 ] - [ -0.0002142100000000, -0.0000294800000000, -0.0000022900000000 ] - [ 0.0001371700000000, -0.0001447400000000, 0.0000070400000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.5949537100000000 ] - [ 0.0005566200000000, 0.0004701100000000, 0.0130962000000000 ] - [ -0.0005566200000000, 0.0004701100000000, 0.0130962000000000 ] - [ -0.0006854400000000, 0.0002469900000000, 0.0130962000000000 ] - [ 0.0006854400000000, 0.0002469900000000, 0.0130962000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025621400000000 ] - [ -0.0001288200000000, -0.0007171000000000, 0.0130962000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023041800000000 ] - [ 0.0001288200000000, -0.0007171000000000, 0.0130962000000000 ] - [ 0.0000000000000000, -0.0025983400000000, -0.0115198300000000 ] - [ -0.0001055200000000, 0.0000609200000000, -0.0013799200000000 ] - [ 0.0001055200000000, 0.0000609200000000, -0.0013799200000000 ] - [ -0.0022502300000000, 0.0012991700000000, -0.0115198300000000 ] - [ 0.0022502300000000, 0.0012991700000000, -0.0115198300000000 ] - [ 0.0000000000000000, -0.0000337900000000, -0.0010734200000000 ] - [ 0.0000292700000000, 0.0000169000000000, -0.0010734200000000 ] - [ 0.0000000000000000, -0.0001218500000000, -0.0013799200000000 ] - [ -0.0000292700000000, 0.0000169000000000, -0.0010734200000000 ] - [ -0.0012601200000000, 0.0007275300000000, -0.0100352800000000 ] - [ 0.0000000000000000, -0.0000145900000000, -0.0014264000000000 ] - [ 0.0012601200000000, 0.0007275300000000, -0.0100352800000000 ] - [ 0.0000000000000000, -0.0014550700000000, -0.0100352800000000 ] - [ 0.0000077500000000, 0.0000044700000000, -0.0024812800000000 ] - [ -0.0000077500000000, 0.0000044700000000, -0.0024812800000000 ] - [ 0.0000126400000000, 0.0000073000000000, -0.0014264000000000 ] - [ -0.0000126400000000, 0.0000073000000000, -0.0014264000000000 ] - [ 0.0000000000000000, -0.0000089500000000, -0.0024812800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.7134444599999999 ] - [ 0.0041600800000000, 0.0007402800000000, -0.0085005500000000 ] - [ -0.0041600800000000, 0.0007402800000000, -0.0085005500000000 ] - [ -0.0027211500000000, 0.0032326000000000, -0.0085005500000000 ] - [ 0.0027211500000000, 0.0032326000000000, -0.0085005500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013928300000000 ] - [ 0.0014389400000000, -0.0039728800000000, -0.0085005500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013935300000000 ] - [ -0.0014389400000000, -0.0039728800000000, -0.0085005500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1147449900000000 ] - [ -0.0042488700000000, 0.0006625600000000, -0.0079561000000000 ] - [ 0.0042488700000000, 0.0006625600000000, -0.0079561000000000 ] - [ 0.0015506400000000, -0.0040109100000000, -0.0079561000000000 ] - [ -0.0015506400000000, -0.0040109100000000, -0.0079561000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016501500000000 ] - [ -0.0026982300000000, 0.0033483500000000, -0.0079561000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013198900000000 ] - [ 0.0026982300000000, 0.0033483500000000, -0.0079561000000000 ] - [ 0.0000000000000000, 0.0009290200000000, 0.0092845500000000 ] - [ 0.0001422000000000, -0.0000821000000000, 0.0012365900000000 ] - [ -0.0001422000000000, -0.0000821000000000, 0.0012365900000000 ] - [ 0.0008045500000000, -0.0004645100000000, 0.0092845500000000 ] - [ -0.0008045500000000, -0.0004645100000000, 0.0092845500000000 ] - [ 0.0000000000000000, 0.0001376300000000, 0.0008431000000000 ] - [ -0.0001191900000000, -0.0000688100000000, 0.0008431000000000 ] - [ 0.0000000000000000, 0.0001642000000000, 0.0012365900000000 ] - [ 0.0001191900000000, -0.0000688100000000, 0.0008431000000000 ] - [ 0.0000000000000000, -0.0075608300000000, 0.0132765700000000 ] - [ 0.0000268800000000, -0.0000155200000000, 0.0000298800000000 ] - [ -0.0000268800000000, -0.0000155200000000, 0.0000298800000000 ] - [ -0.0065478700000000, 0.0037804100000000, 0.0132765700000000 ] - [ 0.0065478700000000, 0.0037804100000000, 0.0132765700000000 ] - [ 0.0000000000000000, -0.0001737300000000, 0.0004320800000000 ] - [ 0.0001504500000000, 0.0000868600000000, 0.0004320800000000 ] - [ 0.0000000000000000, 0.0000310400000000, 0.0000298800000000 ] - [ -0.0001504500000000, 0.0000868600000000, 0.0004320800000000 ] - [ -0.0036358800000000, 0.0020991800000000, 0.0092510500000000 ] - [ 0.0000000000000000, -0.0000867100000000, 0.0008537400000000 ] - [ 0.0036358800000000, 0.0020991800000000, 0.0092510500000000 ] - [ 0.0000000000000000, -0.0041983600000000, 0.0092510500000000 ] - [ -0.0005271800000000, -0.0003043700000000, 0.0012545200000000 ] - [ 0.0005271800000000, -0.0003043700000000, 0.0012545200000000 ] - [ 0.0000750900000000, 0.0000433500000000, 0.0008537400000000 ] - [ -0.0000750900000000, 0.0000433500000000, 0.0008537400000000 ] - [ 0.0000000000000000, 0.0006087300000000, 0.0012545200000000 ] - [ 0.0005977100000000, -0.0003450900000000, 0.0080265800000000 ] - [ 0.0000000000000000, 0.0000952400000000, 0.0009734500000000 ] - [ -0.0005977100000000, -0.0003450900000000, 0.0080265800000000 ] - [ 0.0000000000000000, 0.0006901700000000, 0.0080265800000000 ] - [ 0.0000424900000000, 0.0000245300000000, 0.0019448800000000 ] - [ -0.0000424900000000, 0.0000245300000000, 0.0019448800000000 ] - [ -0.0000824800000000, -0.0000476200000000, 0.0009734500000000 ] - [ 0.0000824800000000, -0.0000476200000000, 0.0009734500000000 ] - [ 0.0000000000000000, -0.0000490600000000, 0.0019448800000000 ] - [ 0.0000000000000000, -0.0169596600000000, -0.0084974500000000 ] - [ 0.0017784300000000, -0.0010267800000000, 0.0007755500000000 ] - [ -0.0017784300000000, -0.0010267800000000, 0.0007755500000000 ] - [ -0.0146875000000000, 0.0084798300000000, -0.0084974500000000 ] - [ 0.0146875000000000, 0.0084798300000000, -0.0084974500000000 ] - [ 0.0000000000000000, 0.0002364700000000, 0.0003905000000000 ] - [ -0.0002047900000000, -0.0001182400000000, 0.0003905000000000 ] - [ 0.0000000000000000, 0.0020535500000000, 0.0007755500000000 ] - [ 0.0002047900000000, -0.0001182400000000, 0.0003905000000000 ] - [ 0.0016114900000000, -0.0009303900000000, 0.0021041500000000 ] - [ 0.0000000000000000, 0.0002359900000000, 0.0007646300000000 ] - [ -0.0016114900000000, -0.0009303900000000, 0.0021041500000000 ] - [ 0.0000000000000000, 0.0018607900000000, 0.0021041500000000 ] - [ -0.0018499600000000, -0.0010680700000000, 0.0014659000000000 ] - [ 0.0018499600000000, -0.0010680700000000, 0.0014659000000000 ] - [ -0.0002043700000000, -0.0001179900000000, 0.0007646300000000 ] - [ 0.0002043700000000, -0.0001179900000000, 0.0007646300000000 ] - [ 0.0000000000000000, 0.0021361400000000, 0.0014659000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057699800000000 ] - [ -0.0002814500000000, 0.0008308900000000, -0.0026758200000000 ] - [ 0.0002814500000000, 0.0008308900000000, -0.0026758200000000 ] - [ -0.0005788500000000, -0.0006591800000000, -0.0026758200000000 ] - [ 0.0005788500000000, -0.0006591800000000, -0.0026758200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014720900000000 ] - [ -0.0008602900000000, -0.0001717100000000, -0.0026758200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013869000000000 ] - [ 0.0008602900000000, -0.0001717100000000, -0.0026758200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.6440192100000000 ] - [ -0.0005381400000000, -0.0004785700000000, -0.0132823800000000 ] - [ 0.0005381400000000, -0.0004785700000000, -0.0132823800000000 ] - [ 0.0006835200000000, -0.0002267600000000, -0.0132823800000000 ] - [ -0.0006835200000000, -0.0002267600000000, -0.0132823800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026071300000000 ] - [ 0.0001453800000000, 0.0007053300000000, -0.0132823800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023595000000000 ] - [ -0.0001453800000000, 0.0007053300000000, -0.0132823800000000 ] - [ 0.0000000000000000, 0.0025935500000000, 0.0115574600000000 ] - [ 0.0001055900000000, -0.0000609600000000, 0.0014215800000000 ] - [ -0.0001055900000000, -0.0000609600000000, 0.0014215800000000 ] - [ 0.0022460800000000, -0.0012967800000000, 0.0115574600000000 ] - [ -0.0022460800000000, -0.0012967800000000, 0.0115574600000000 ] - [ 0.0000000000000000, 0.0000331100000000, 0.0010948500000000 ] - [ -0.0000286700000000, -0.0000165500000000, 0.0010948500000000 ] - [ 0.0000000000000000, 0.0001219200000000, 0.0014215800000000 ] - [ 0.0000286700000000, -0.0000165500000000, 0.0010948500000000 ] - [ 0.0012735600000000, -0.0007352900000000, 0.0101397500000000 ] - [ 0.0000000000000000, 0.0000185000000000, 0.0014510100000000 ] - [ -0.0012735600000000, -0.0007352900000000, 0.0101397500000000 ] - [ 0.0000000000000000, 0.0014705800000000, 0.0101397500000000 ] - [ -0.0000072500000000, -0.0000041900000000, 0.0025088700000000 ] - [ 0.0000072500000000, -0.0000041900000000, 0.0025088700000000 ] - [ -0.0000160200000000, -0.0000092500000000, 0.0014510100000000 ] - [ 0.0000160200000000, -0.0000092500000000, 0.0014510100000000 ] - [ 0.0000000000000000, 0.0000083800000000, 0.0025088700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.7635132500000000 ] - [ -0.0042150300000000, -0.0007357700000000, 0.0086963400000000 ] - [ 0.0042150300000000, -0.0007357700000000, 0.0086963400000000 ] - [ 0.0027447100000000, -0.0032824400000000, 0.0086963400000000 ] - [ -0.0027447100000000, -0.0032824400000000, 0.0086963400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015259800000000 ] - [ -0.0014703200000000, 0.0040182100000000, 0.0086963400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015264100000000 ] - [ 0.0014703200000000, 0.0040182100000000, 0.0086963400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1167558400000000 ] - [ 0.0043023300000000, -0.0006626800000000, 0.0079560600000000 ] - [ -0.0043023300000000, -0.0006626800000000, 0.0079560600000000 ] - [ -0.0015772600000000, 0.0040572700000000, 0.0079560600000000 ] - [ 0.0015772600000000, 0.0040572700000000, 0.0079560600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015662500000000 ] - [ 0.0027250700000000, -0.0033945800000000, 0.0079560600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012452700000000 ] - [ -0.0027250700000000, -0.0033945800000000, 0.0079560600000000 ] - [ 0.0000000000000000, -0.0009156900000000, -0.0092040600000000 ] - [ -0.0001501500000000, 0.0000866900000000, -0.0011750400000000 ] - [ 0.0001501500000000, 0.0000866900000000, -0.0011750400000000 ] - [ -0.0007930100000000, 0.0004578400000000, -0.0092040600000000 ] - [ 0.0007930100000000, 0.0004578400000000, -0.0092040600000000 ] - [ 0.0000000000000000, -0.0001377300000000, -0.0007657800000000 ] - [ 0.0001192800000000, 0.0000688600000000, -0.0007657800000000 ] - [ 0.0000000000000000, -0.0001733800000000, -0.0011750400000000 ] - [ -0.0001192800000000, 0.0000688600000000, -0.0007657800000000 ] - [ 0.0000000000000000, 0.0075013700000000, -0.0133517700000000 ] - [ -0.0000541200000000, 0.0000312400000000, -0.0001550800000000 ] - [ 0.0000541200000000, 0.0000312400000000, -0.0001550800000000 ] - [ 0.0064963700000000, -0.0037506800000000, -0.0133517700000000 ] - [ -0.0064963700000000, -0.0037506800000000, -0.0133517700000000 ] - [ 0.0000000000000000, 0.0001716500000000, -0.0005401100000000 ] - [ -0.0001486500000000, -0.0000858200000000, -0.0005401100000000 ] - [ 0.0000000000000000, -0.0000624900000000, -0.0001550800000000 ] - [ 0.0001486500000000, -0.0000858200000000, -0.0005401100000000 ] - [ 0.0036921900000000, -0.0021316900000000, -0.0092388700000000 ] - [ 0.0000000000000000, 0.0000738900000000, -0.0007544600000000 ] - [ -0.0036921900000000, -0.0021316900000000, -0.0092388700000000 ] - [ 0.0000000000000000, 0.0042633700000000, -0.0092388700000000 ] - [ 0.0005195200000000, 0.0002999400000000, -0.0011569500000000 ] - [ -0.0005195200000000, 0.0002999400000000, -0.0011569500000000 ] - [ -0.0000639900000000, -0.0000369500000000, -0.0007544600000000 ] - [ 0.0000639900000000, -0.0000369500000000, -0.0007544600000000 ] - [ 0.0000000000000000, -0.0005998900000000, -0.0011569500000000 ] - [ -0.0005935700000000, 0.0003427000000000, -0.0082172900000000 ] - [ 0.0000000000000000, -0.0001114000000000, -0.0010945400000000 ] - [ 0.0005935700000000, 0.0003427000000000, -0.0082172900000000 ] - [ 0.0000000000000000, -0.0006854000000000, -0.0082172900000000 ] - [ -0.0000449400000000, -0.0000259500000000, -0.0020611700000000 ] - [ 0.0000449400000000, -0.0000259500000000, -0.0020611700000000 ] - [ 0.0000964800000000, 0.0000557000000000, -0.0010945400000000 ] - [ -0.0000964800000000, 0.0000557000000000, -0.0010945400000000 ] - [ 0.0000000000000000, 0.0000519000000000, -0.0020611700000000 ] - [ 0.0000000000000000, 0.0171066000000000, 0.0085783600000000 ] - [ -0.0017711300000000, 0.0010225600000000, -0.0007946500000000 ] - [ 0.0017711300000000, 0.0010225600000000, -0.0007946500000000 ] - [ 0.0148147500000000, -0.0085533000000000, 0.0085783600000000 ] - [ -0.0148147500000000, -0.0085533000000000, 0.0085783600000000 ] - [ 0.0000000000000000, -0.0002359300000000, -0.0004036300000000 ] - [ 0.0002043200000000, 0.0001179600000000, -0.0004036300000000 ] - [ 0.0000000000000000, -0.0020451200000000, -0.0007946500000000 ] - [ -0.0002043200000000, 0.0001179600000000, -0.0004036300000000 ] - [ -0.0011755000000000, 0.0006786700000000, -0.0018666600000000 ] - [ 0.0000000000000000, -0.0002057400000000, -0.0007532800000000 ] - [ 0.0011755000000000, 0.0006786700000000, -0.0018666600000000 ] - [ 0.0000000000000000, -0.0013573500000000, -0.0018666600000000 ] - [ 0.0018744200000000, 0.0010822000000000, -0.0014521300000000 ] - [ -0.0018744200000000, 0.0010822000000000, -0.0014521300000000 ] - [ 0.0001781700000000, 0.0001028700000000, -0.0007532800000000 ] - [ -0.0001781700000000, 0.0001028700000000, -0.0007532800000000 ] - [ 0.0000000000000000, -0.0021644000000000, -0.0014521300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058029800000000 ] - [ 0.0002540700000000, -0.0008583400000000, 0.0026933500000000 ] - [ -0.0002540700000000, -0.0008583400000000, 0.0026933500000000 ] - [ 0.0006163100000000, 0.0006492100000000, 0.0026933500000000 ] - [ -0.0006163100000000, 0.0006492100000000, 0.0026933500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014823300000000 ] - [ 0.0008703800000000, 0.0002091400000000, 0.0026933500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013997000000000 ] - [ -0.0008703800000000, 0.0002091400000000, 0.0026933500000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010276900000000, 0.0000002300000000, -0.0000605800000000 ] - [ -0.0003538400000000, -0.0002716500000000, 0.0027519700000000 ] - [ -0.0003459500000000, 0.0002645500000000, -0.0027412600000000 ] - [ -0.0000436900000000, 0.0001452800000000, 0.0003210500000000 ] - [ -0.0000459000000000, -0.0001427100000000, -0.0003403700000000 ] - [ 0.0001144500000000, 0.0000031400000000, -0.0000105200000000 ] - [ -0.0004832900000000, 0.0008719500000000, 0.0210679300000000 ] - [ -0.0002941800000000, -0.0000011400000000, -0.0000007900000000 ] - [ -0.0005163000000000, -0.0008916100000000, -0.0211016500000000 ] - [ 0.0009717400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003782400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003837300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000792100000000, 0.0002692200000000, 0.0007102800000000 ] - [ 0.0000828700000000, -0.0002642600000000, -0.0007139900000000 ] - [ -0.0001338300000000, -0.0000002800000000, 0.0000001100000000 ] - [ 0.0000828700000000, 0.0002642600000000, 0.0007139900000000 ] - [ -0.0001338300000000, 0.0000002800000000, -0.0000001100000000 ] - [ 0.0000792100000000, -0.0002692200000000, -0.0007102800000000 ] - [ -0.0004832900000000, -0.0008719500000000, -0.0210679300000000 ] - [ -0.0002941800000000, 0.0000011400000000, 0.0000007900000000 ] - [ -0.0005163000000000, 0.0008916100000000, 0.0211016500000000 ] - [ 0.0001144500000000, -0.0000031400000000, 0.0000105200000000 ] - [ -0.0000436900000000, -0.0001452800000000, -0.0003210500000000 ] - [ -0.0000459000000000, 0.0001427100000000, 0.0003403700000000 ] - [ -0.0003538400000000, 0.0002716500000000, -0.0027519700000000 ] - [ -0.0003459500000000, -0.0002645500000000, 0.0027412600000000 ] - [ 0.0010276900000000, -0.0000002300000000, 0.0000605800000000 ] - [ 0.0002060700000000, -0.0000020900000000, 0.0000882200000000 ] - [ -0.0003655100000000, -0.0003195200000000, -0.0017247800000000 ] - [ -0.0003896800000000, 0.0003317800000000, 0.0018234400000000 ] - [ -0.0000990300000000, 0.0006008900000000, -0.0001481100000000 ] - [ -0.0000789600000000, -0.0006095600000000, 0.0002589700000000 ] - [ 0.0001864100000000, -0.0000117200000000, 0.0000608000000000 ] - [ 0.0012404100000000, -0.0005991500000000, -0.0146998500000000 ] - [ -0.0011372600000000, 0.0000113700000000, 0.0000486700000000 ] - [ 0.0012446600000000, 0.0005975400000000, 0.0148005900000000 ] - [ 0.0024562900000000, -0.0000278400000000, -0.0000534700000000 ] - [ -0.0014000200000000, -0.0014216000000000, -0.0019216200000000 ] - [ -0.0014152700000000, 0.0014192600000000, 0.0018029400000000 ] - [ -0.0005028500000000, 0.0008763300000000, -0.0002378900000000 ] - [ -0.0004838600000000, -0.0008813300000000, 0.0001438900000000 ] - [ 0.0010525200000000, -0.0000133000000000, -0.0000484400000000 ] - [ 0.0118226700000000, -0.0054591000000000, 0.0016307700000000 ] - [ -0.0020155700000000, 0.0000114700000000, -0.0000511300000000 ] - [ 0.0112584900000000, 0.0050334000000000, -0.0011605900000000 ] - [ 0.0010694900000000, 0.0000008200000000, 0.0000477400000000 ] - [ -0.0004998600000000, 0.0002133500000000, 0.0003154600000000 ] - [ -0.0004760700000000, -0.0002136300000000, -0.0002214000000000 ] - [ 0.0001382200000000, 0.0005513200000000, -0.0008167200000000 ] - [ 0.0001252900000000, -0.0005728600000000, 0.0009141900000000 ] - [ -0.0002136400000000, -0.0000004700000000, 0.0000443000000000 ] - [ 0.0001190900000000, 0.0001593300000000, -0.0005514500000000 ] - [ -0.0002585700000000, 0.0000006300000000, 0.0000440700000000 ] - [ 0.0001285200000000, -0.0001385400000000, 0.0006424900000000 ] - [ 0.0010694900000000, -0.0000008200000000, -0.0000477400000000 ] - [ -0.0004998600000000, -0.0002133500000000, -0.0003154600000000 ] - [ -0.0004760700000000, 0.0002136300000000, 0.0002214000000000 ] - [ 0.0001285200000000, 0.0001385400000000, -0.0006424900000000 ] - [ 0.0001190900000000, -0.0001593300000000, 0.0005514500000000 ] - [ -0.0002585700000000, -0.0000006300000000, -0.0000440700000000 ] - [ 0.0001252900000000, 0.0005728600000000, -0.0009141900000000 ] - [ -0.0002136400000000, 0.0000004700000000, -0.0000443000000000 ] - [ 0.0001382200000000, -0.0005513200000000, 0.0008167200000000 ] - [ 0.0118226700000000, 0.0054591000000000, -0.0016307700000000 ] - [ -0.0020155700000000, -0.0000114700000000, 0.0000511300000000 ] - [ 0.0112584900000000, -0.0050334000000000, 0.0011605900000000 ] - [ 0.0010525200000000, 0.0000133000000000, 0.0000484400000000 ] - [ -0.0005028500000000, -0.0008763300000000, 0.0002378900000000 ] - [ -0.0004838600000000, 0.0008813300000000, -0.0001438900000000 ] - [ -0.0014000200000000, 0.0014216000000000, 0.0019216200000000 ] - [ -0.0014152700000000, -0.0014192600000000, -0.0018029400000000 ] - [ 0.0024562900000000, 0.0000278400000000, 0.0000534700000000 ] - [ 0.0012404100000000, 0.0005991500000000, 0.0146998500000000 ] - [ -0.0011372600000000, -0.0000113700000000, -0.0000486700000000 ] - [ 0.0012446600000000, -0.0005975400000000, -0.0148005900000000 ] - [ 0.0001864100000000, 0.0000117200000000, -0.0000608000000000 ] - [ -0.0000990300000000, -0.0006008900000000, 0.0001481100000000 ] - [ -0.0000789600000000, 0.0006095600000000, -0.0002589700000000 ] - [ -0.0003655100000000, 0.0003195200000000, 0.0017247800000000 ] - [ -0.0003896800000000, -0.0003317800000000, -0.0018234400000000 ] - [ 0.0002060700000000, 0.0000020900000000, -0.0000882200000000 ] - [ -0.0744699800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0134152600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0131946600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004499100000000, -0.0073825100000000, -0.0017622300000000 ] - [ 0.0004560000000000, 0.0074570700000000, 0.0017713500000000 ] - [ 0.0017844200000000, 0.0000044600000000, -0.0000020000000000 ] - [ 0.0004560000000000, -0.0074570700000000, -0.0017713500000000 ] - [ 0.0017844200000000, -0.0000044600000000, 0.0000020000000000 ] - [ 0.0004499100000000, 0.0073825100000000, 0.0017622300000000 ] - [ -0.0007901500000000, 0.0018783100000000, 0.0016529700000000 ] - [ 0.0017677900000000, 0.0000289700000000, 0.0000028500000000 ] - [ -0.0007649800000000, -0.0018793700000000, -0.0016546800000000 ] - [ 0.0000078600000000, -0.0000293600000000, -0.0000026100000000 ] - [ 0.0000257100000000, 0.0010069000000000, 0.0002189500000000 ] - [ -0.0000222300000000, -0.0010324300000000, -0.0002157700000000 ] - [ 0.0020495500000000, -0.0011809100000000, 0.0012930300000000 ] - [ 0.0020938500000000, 0.0012021100000000, -0.0012898600000000 ] - [ -0.0040318200000000, 0.0000073700000000, 0.0000011400000000 ] - [ -0.0040318200000000, -0.0000073700000000, -0.0000011400000000 ] - [ 0.0020495500000000, 0.0011809100000000, -0.0012930300000000 ] - [ 0.0020938500000000, -0.0012021100000000, 0.0012898600000000 ] - [ 0.0000257100000000, -0.0010069000000000, -0.0002189500000000 ] - [ -0.0000222300000000, 0.0010324300000000, 0.0002157700000000 ] - [ 0.0000078600000000, 0.0000293600000000, 0.0000026100000000 ] - [ -0.0007901500000000, -0.0018783100000000, -0.0016529700000000 ] - [ 0.0017677900000000, -0.0000289700000000, -0.0000028500000000 ] - [ -0.0007649800000000, 0.0018793700000000, 0.0016546800000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0021207300000000, 0.0170131900000000 ] - [ 0.0001119900000000, 0.0000646500000000, -0.0009569700000000 ] - [ -0.0001119900000000, 0.0000646500000000, -0.0009569700000000 ] - [ -0.0000144100000000, -0.0000083200000000, -0.0005295800000000 ] - [ 0.0000144100000000, -0.0000083200000000, -0.0005295800000000 ] - [ 0.0000000000000000, -0.0001293100000000, -0.0009569700000000 ] - [ 0.0018366000000000, -0.0010603600000000, 0.0170131900000000 ] - [ 0.0000000000000000, 0.0000166400000000, -0.0005295800000000 ] - [ -0.0018366000000000, -0.0010603600000000, 0.0170131900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066092900000000 ] - [ 0.0000028300000000, -0.0001901400000000, 0.0034614500000000 ] - [ -0.0000028300000000, -0.0001901400000000, 0.0034614500000000 ] - [ 0.0001632600000000, 0.0000975200000000, 0.0034614500000000 ] - [ -0.0001632600000000, 0.0000975200000000, 0.0034614500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020461400000000 ] - [ 0.0001660800000000, 0.0000926300000000, 0.0034614500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020455300000000 ] - [ -0.0001660800000000, 0.0000926300000000, 0.0034614500000000 ] - [ -0.0017581300000000, -0.0010150600000000, 0.0170069200000000 ] - [ 0.0000000000000000, 0.0000196200000000, -0.0005084600000000 ] - [ 0.0017581300000000, -0.0010150600000000, 0.0170069200000000 ] - [ 0.0000000000000000, -0.0001364500000000, -0.0009344300000000 ] - [ 0.0000169900000000, -0.0000098100000000, -0.0005084600000000 ] - [ -0.0000169900000000, -0.0000098100000000, -0.0005084600000000 ] - [ -0.0001181700000000, 0.0000682300000000, -0.0009344300000000 ] - [ 0.0001181700000000, 0.0000682300000000, -0.0009344300000000 ] - [ 0.0000000000000000, 0.0020301100000000, 0.0170069200000000 ] - [ 0.0000000000000000, -0.0000414700000000, -0.0084676100000000 ] - [ -0.0006558900000000, -0.0003786800000000, 0.0008436300000000 ] - [ 0.0006558900000000, -0.0003786800000000, 0.0008436300000000 ] - [ 0.0002241800000000, 0.0001294300000000, 0.0004515100000000 ] - [ -0.0002241800000000, 0.0001294300000000, 0.0004515100000000 ] - [ 0.0000000000000000, 0.0007573600000000, 0.0008436300000000 ] - [ -0.0000359200000000, 0.0000207400000000, -0.0084676100000000 ] - [ 0.0000000000000000, -0.0002588600000000, 0.0004515100000000 ] - [ 0.0000359200000000, 0.0000207400000000, -0.0084676100000000 ] - [ 0.0000000000000000, 0.0044736800000000, 0.0019907200000000 ] - [ -0.0004473200000000, -0.0002582600000000, 0.0014112900000000 ] - [ 0.0004473200000000, -0.0002582600000000, 0.0014112900000000 ] - [ -0.0001422300000000, -0.0000821100000000, 0.0007124700000000 ] - [ 0.0001422300000000, -0.0000821100000000, 0.0007124700000000 ] - [ 0.0000000000000000, 0.0005165200000000, 0.0014112900000000 ] - [ 0.0038743200000000, -0.0022368400000000, 0.0019907200000000 ] - [ 0.0000000000000000, 0.0001642300000000, 0.0007124700000000 ] - [ -0.0038743200000000, -0.0022368400000000, 0.0019907200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057376300000000 ] - [ 0.0003603400000000, -0.0002019900000000, -0.0026387000000000 ] - [ -0.0003603400000000, -0.0002019900000000, -0.0026387000000000 ] - [ -0.0000052400000000, 0.0004130600000000, -0.0026387000000000 ] - [ 0.0000052400000000, 0.0004130600000000, -0.0026387000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013523900000000 ] - [ 0.0003551000000000, -0.0002110700000000, -0.0026387000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014353800000000 ] - [ -0.0003551000000000, -0.0002110700000000, -0.0026387000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058359700000000 ] - [ -0.0003853500000000, -0.0002015500000000, -0.0027310900000000 ] - [ 0.0003853500000000, -0.0002015500000000, -0.0027310900000000 ] - [ 0.0003672200000000, -0.0002329500000000, -0.0027310900000000 ] - [ -0.0003672200000000, -0.0002329500000000, -0.0027310900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015206300000000 ] - [ -0.0000181300000000, 0.0004345000000000, -0.0027310900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014381800000000 ] - [ 0.0000181300000000, 0.0004345000000000, -0.0027310900000000 ] - [ -0.0036169500000000, -0.0020882500000000, 0.0019791400000000 ] - [ 0.0000000000000000, 0.0001446900000000, 0.0008029500000000 ] - [ 0.0036169500000000, -0.0020882500000000, 0.0019791400000000 ] - [ 0.0000000000000000, 0.0005398600000000, 0.0015076900000000 ] - [ 0.0001253100000000, -0.0000723500000000, 0.0008029500000000 ] - [ -0.0001253100000000, -0.0000723500000000, 0.0008029500000000 ] - [ 0.0004675400000000, -0.0002699300000000, 0.0015076900000000 ] - [ -0.0004675400000000, -0.0002699300000000, 0.0015076900000000 ] - [ 0.0000000000000000, 0.0041765000000000, 0.0019791400000000 ] - [ 0.0000333600000000, 0.0000192600000000, -0.0086089600000000 ] - [ 0.0000000000000000, -0.0002796000000000, 0.0003415400000000 ] - [ -0.0000333600000000, 0.0000192600000000, -0.0086089600000000 ] - [ 0.0000000000000000, 0.0007795200000000, 0.0007250400000000 ] - [ -0.0002421400000000, 0.0001398000000000, 0.0003415400000000 ] - [ 0.0002421400000000, 0.0001398000000000, 0.0003415400000000 ] - [ 0.0006750800000000, -0.0003897600000000, 0.0007250400000000 ] - [ -0.0006750800000000, -0.0003897600000000, 0.0007250400000000 ] - [ 0.0000000000000000, -0.0000385200000000, -0.0086089600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0536026700000000 ] - [ 0.0000153900000000, 0.0020400000000000, -0.0060408600000000 ] - [ -0.0000153900000000, 0.0020400000000000, -0.0060408600000000 ] - [ -0.0017743900000000, -0.0010066700000000, -0.0060408600000000 ] - [ 0.0017743900000000, -0.0010066700000000, -0.0060408600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022612100000000 ] - [ -0.0017590000000000, -0.0010333300000000, -0.0060408600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022610200000000 ] - [ 0.0017590000000000, -0.0010333300000000, -0.0060408600000000 ] - [ 0.0016492300000000, 0.0009521900000000, 0.0032030000000000 ] - [ 0.0000000000000000, 0.0002793900000000, 0.0010054100000000 ] - [ -0.0016492300000000, 0.0009521900000000, 0.0032030000000000 ] - [ 0.0000000000000000, 0.0014681100000000, 0.0021459300000000 ] - [ 0.0002419600000000, -0.0001397000000000, 0.0010054100000000 ] - [ -0.0002419600000000, -0.0001397000000000, 0.0010054100000000 ] - [ 0.0012714200000000, -0.0007340500000000, 0.0021459300000000 ] - [ -0.0012714200000000, -0.0007340500000000, 0.0021459300000000 ] - [ 0.0000000000000000, -0.0019043700000000, 0.0032030000000000 ] - [ 0.0000000000000000, -0.0019151700000000, 0.0031998500000000 ] - [ -0.0013125300000000, -0.0007577900000000, 0.0021412500000000 ] - [ 0.0013125300000000, -0.0007577900000000, 0.0021412500000000 ] - [ -0.0001925800000000, -0.0001111900000000, 0.0010042400000000 ] - [ 0.0001925800000000, -0.0001111900000000, 0.0010042400000000 ] - [ 0.0000000000000000, 0.0015155800000000, 0.0021412500000000 ] - [ -0.0016585900000000, 0.0009575900000000, 0.0031998500000000 ] - [ 0.0000000000000000, 0.0002223700000000, 0.0010042400000000 ] - [ 0.0016585900000000, 0.0009575900000000, 0.0031998500000000 ]