# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29514c91-452e-44ef-8971-0a77a6707c14/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 CsCu3S2 / P-3m1 (164) / materials id 7786](https://mdr.nims.go.jp/datasets/35e5ad85-8dbf-4254-bc3d-aa68b4bef87f) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.241130780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.620565390000000, 4.538952400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.485481210000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.235682080000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764317920000000 ] mass: 32.065000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.190798520772649, 0.110157577329958, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.220315154659917, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154190563139416 ] # c*unit_cell: lattice: - [ 5.241130780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.620565390000000, 4.538952400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.485481210000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.235682080000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764317920000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 6supercell: lattice: - [ 15.723392340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.861696170000000, 13.616857200000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.970962419999999 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.117841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.617841040000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.382158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.882158960000000 ] mass: 32.065000 reduced_to: 19 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (S) - [ -1.388256030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.388256030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.039213280000000 ]- # 2 (S) - [ -1.388256030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.388256030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.039213280000000 ]- # 3 (Cu) - [ 0.674250710000000, 0.333451470000000, -0.453293080000000 ] - [ 0.333451470000000, 0.289214120000000, -0.261708880000000 ] - [ -0.207034090000000, -0.119531190000000, 0.154056470000000 ]- # 4 (Cu) - [ 0.674250711449265, -0.333451469157897, 0.453293078474148 ] - [ -0.333451469168637, 0.289214118550735, -0.261708882642853 ] - [ 0.207034092085418, -0.119531186387950, 0.154056470000000 ]- # 5 (Cu) - [ 0.096695823550735, -0.000000000834048, 0.000000001525852 ] - [ -0.000000000839418, 0.866769006449265, 0.523417762642853 ] - [ -0.000000002085418, 0.239062376387950, 0.154056470000000 ]- # 6 (Cs) - [ 1.331314810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331314810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.616257150000000 ]dielectric_constant: - [ 7.453658940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.453658940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.804030990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0780505400000000, -0.0006702400000000, 0.0182358000000000 ] - [ 0.0004378700000000, -0.0000254200000000, 0.0171177300000000 ] - [ 0.0004365600000000, 0.0000260900000000, 0.0173095600000000 ] - [ -0.0000222400000000, -0.0002991700000000, 0.0171159700000000 ] - [ -0.0000192000000000, 0.0002897600000000, 0.0173043400000000 ] - [ 0.0000784800000000, -0.0000027100000000, 0.0172119500000000 ] - [ -0.0000246900000000, -0.0002360900000000, 0.0170294200000000 ] - [ 0.0000834900000000, 0.0000000700000000, 0.0172131400000000 ] - [ -0.0000197000000000, 0.0002350200000000, 0.0174032500000000 ] - [ -0.0001304900000000, 0.0000000100000000, 0.0172183300000000 ] - [ 0.0000665800000000, -0.0000270600000000, 0.0171562600000000 ] - [ 0.0000641700000000, 0.0000285200000000, 0.0172740200000000 ] - [ -0.0000339500000000, -0.0000914500000000, 0.0172489000000000 ] - [ -0.0000316500000000, 0.0000819900000000, 0.0171753400000000 ] - [ 0.0000706700000000, -0.0000024500000000, 0.0172107900000000 ] - [ -0.0000392600000000, -0.0000257700000000, 0.0171884700000000 ] - [ 0.0000769700000000, 0.0000015500000000, 0.0172113100000000 ] - [ -0.0000339000000000, 0.0000261600000000, 0.0172413000000000 ] - [ -0.0000615800000000, -0.0000762500000000, -0.0174167800000000 ] - [ -0.0000653800000000, 0.0000782700000000, -0.0170163800000000 ] - [ 0.0000983900000000, -0.0000019700000000, -0.0172130300000000 ] - [ 0.0000333000000000, -0.0000360400000000, -0.0172386100000000 ] - [ -0.0000377900000000, 0.0000030700000000, -0.0172112200000000 ] - [ 0.0000315000000000, 0.0000425300000000, -0.0171855000000000 ] - [ -0.0001947300000000, -0.0000002700000000, -0.0172132500000000 ] - [ 0.0002507000000000, -0.0001657900000000, -0.0169747900000000 ] - [ 0.0002456900000000, 0.0001637600000000, -0.0174495500000000 ] - [ 0.0009688100000000, -0.0022126300000000, -0.0125439700000000 ] - [ 0.0009939400000000, 0.0022568700000000, -0.0219629600000000 ] - [ 0.0004372300000000, -0.0000006400000000, -0.0172116000000000 ] - [ 0.0001210800000000, -0.0001804400000000, -0.0171764200000000 ] - [ -0.0001909500000000, 0.0000029100000000, -0.0172088300000000 ] - [ 0.0001169900000000, 0.0001873800000000, -0.0172519300000000 ] - [ -0.0028908700000000, -0.0000015700000000, -0.0172107600000000 ] - [ 0.0000153700000000, -0.0001205700000000, -0.0172578000000000 ] - [ 0.0000151600000000, 0.0001209700000000, -0.0171712700000000 ] - [ 0.0009684900000000, -0.0000235300000000, 0.0000502600000000 ] - [ 0.0325024600000000, 0.0168558700000000, -0.0320440500000000 ] - [ -0.0003040100000000, 0.0000223400000000, 0.0001166100000000 ] - [ -0.0000355400000000, -0.0000289600000000, 0.0000210800000000 ] - [ 0.0001053000000000, 0.0001027400000000, -0.0000801200000000 ] - [ -0.0000740700000000, -0.0001674000000000, 0.0000556200000000 ] - [ 0.0001260900000000, 0.0002374600000000, -0.0002528800000000 ] - [ 0.0000260500000000, -0.0000542900000000, -0.0000215800000000 ] - [ -0.0001056600000000, -0.0000915700000000, 0.0000428200000000 ] - [ -0.0000578100000000, 0.0000641100000000, 0.0000126700000000 ] - [ 0.0001177400000000, 0.0001076500000000, -0.0000568100000000 ] - [ -0.0000530000000000, 0.0000272700000000, 0.0000314300000000 ] - [ -0.0000059000000000, -0.0000089700000000, 0.0000128200000000 ] - [ 0.0000169700000000, 0.0000346100000000, -0.0000260000000000 ] - [ -0.0000114900000000, -0.0000258600000000, 0.0000143500000000 ] - [ 0.0000321000000000, -0.0000909600000000, -0.0000269600000000 ] - [ 0.0000594200000000, -0.0000492000000000, -0.0000192600000000 ] - [ -0.0000831400000000, -0.0000779900000000, 0.0000805400000000 ] - [ 0.0319187500000000, -0.0162119500000000, 0.0308684800000000 ] - [ 0.0010181200000000, 0.0001338200000000, -0.0000404100000000 ] - [ -0.0003143000000000, 0.0000558400000000, -0.0001238400000000 ] - [ -0.0000860200000000, 0.0001620800000000, -0.0000578000000000 ] - [ 0.0001194800000000, -0.0000735300000000, 0.0000780300000000 ] - [ -0.0000403000000000, 0.0000089700000000, -0.0000154400000000 ] - [ 0.0001256700000000, -0.0003507200000000, 0.0002620900000000 ] - [ -0.0000591100000000, 0.0000156800000000, -0.0000419800000000 ] - [ -0.0000184400000000, -0.0000422100000000, 0.0000178900000000 ] - [ 0.0000768300000000, -0.0000084800000000, 0.0000498700000000 ] - [ -0.0000073000000000, 0.0000484600000000, -0.0000072700000000 ] - [ -0.0000652000000000, 0.0000507700000000, -0.0000388200000000 ] - [ -0.0000186100000000, 0.0000219200000000, -0.0000176800000000 ] - [ 0.0000292900000000, -0.0000056000000000, 0.0000241800000000 ] - [ -0.0000121000000000, -0.0000145800000000, -0.0000091000000000 ] - [ 0.0000363200000000, -0.0000318700000000, 0.0000353100000000 ] - [ -0.0000416100000000, 0.0000058100000000, -0.0000802900000000 ] - [ 0.0000156000000000, -0.0000429000000000, 0.0000168100000000 ] - [ 0.0036586600000000, 0.0001757400000000, 0.0001338100000000 ] - [ -0.0000085300000000, 0.0001333400000000, 0.0000593200000000 ] - [ -0.0001114400000000, -0.0001515600000000, -0.0000602000000000 ] - [ 0.0003814700000000, -0.0004816700000000, 0.0003073800000000 ] - [ 0.0003946800000000, 0.0005671700000000, -0.0002988500000000 ] - [ -0.0000408700000000, -0.0000083400000000, 0.0000027000000000 ] - [ 0.0000257900000000, 0.0001238900000000, 0.0000592400000000 ] - [ -0.0000179400000000, -0.0000004200000000, -0.0000025600000000 ] - [ -0.0000549800000000, -0.0001966300000000, -0.0000678000000000 ] - [ 0.0000782500000000, 0.0000211500000000, -0.0000003100000000 ] - [ 0.0000231600000000, -0.0000036500000000, 0.0000061100000000 ] - [ -0.0000776700000000, -0.0000139700000000, -0.0000054000000000 ] - [ 0.0000312800000000, 0.0001226100000000, 0.0000442900000000 ] - [ 0.0000423600000000, -0.0000431000000000, -0.0000345700000000 ] - [ -0.0000520400000000, -0.0000108700000000, 0.0000025600000000 ] - [ 0.0000579900000000, 0.0000292400000000, 0.0000165200000000 ] - [ -0.0000227700000000, -0.0000033700000000, -0.0000029300000000 ] - [ -0.0000260200000000, -0.0001007000000000, -0.0000252700000000 ] - [ 0.0036438500000000, 0.0020041900000000, -0.0023402300000000 ] - [ 0.0040927000000000, -0.0020773200000000, 0.0024268100000000 ] - [ -0.0006149900000000, -0.0000001100000000, 0.0000007100000000 ] - [ -0.0003119700000000, 0.0004004300000000, 0.0001109000000000 ] - [ 0.0003323000000000, 0.0002927500000000, -0.0000018600000000 ] - [ -0.0001380100000000, -0.0001002500000000, -0.0001099500000000 ] - [ 0.0002084500000000, -0.0003007500000000, 0.0000000500000000 ] - [ -0.0000154400000000, 0.0001461700000000, 0.0000502700000000 ] - [ -0.0001892100000000, -0.0004460300000000, -0.0000487400000000 ] - [ 0.0001080500000000, -0.0002594200000000, -0.0001797500000000 ] - [ 0.0004556800000000, 0.0002597900000000, 0.0001795100000000 ] - [ -0.0004675400000000, 0.0000001000000000, -0.0000002900000000 ] - [ -0.0004992400000000, 0.0004749100000000, -0.0002373500000000 ] - [ 0.0007309600000000, 0.0003003100000000, -0.0000012300000000 ] - [ -0.0003257200000000, -0.0001754400000000, 0.0002364800000000 ] - [ 0.0001506300000000, -0.0003012600000000, -0.0000004400000000 ] - [ 0.0000170300000000, 0.0000800100000000, 0.0000040100000000 ] - [ -0.0001560600000000, -0.0003801400000000, -0.0000047600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1273063800000000 ] - [ 0.0000952900000000, 0.0001650700000000, 0.0167885900000000 ] - [ -0.0000952900000000, 0.0001650700000000, 0.0167885900000000 ] - [ -0.0001906000000000, -0.0000000100000000, 0.0167885900000000 ] - [ 0.0001906000000000, -0.0000000100000000, 0.0167885900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0171157300000000 ] - [ -0.0000953100000000, -0.0001650500000000, 0.0167885900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0171199500000000 ] - [ 0.0000953100000000, -0.0001650500000000, 0.0167885900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173928500000000 ] - [ 0.0000604400000000, -0.0000064800000000, 0.0174087000000000 ] - [ -0.0000604400000000, -0.0000064800000000, 0.0174087000000000 ] - [ -0.0000246100000000, 0.0000555800000000, 0.0174087000000000 ] - [ 0.0000246100000000, 0.0000555800000000, 0.0174087000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173905600000000 ] - [ 0.0000358300000000, -0.0000491000000000, 0.0174087000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0174020500000000 ] - [ -0.0000358300000000, -0.0000491000000000, 0.0174087000000000 ] - [ -0.0002017800000000, 0.0001165000000000, -0.0168375100000000 ] - [ 0.0002017800000000, 0.0001165000000000, -0.0168375100000000 ] - [ 0.0000000000000000, 0.0000284300000000, -0.0172871500000000 ] - [ -0.0000246200000000, -0.0000142100000000, -0.0172871500000000 ] - [ 0.0000000000000000, 0.0002706800000000, -0.0170014400000000 ] - [ 0.0000246200000000, -0.0000142100000000, -0.0172871500000000 ] - [ 0.0000000000000000, -0.0002329900000000, -0.0168375100000000 ] - [ 0.0002344200000000, -0.0001353400000000, -0.0170014400000000 ] - [ -0.0002344200000000, -0.0001353400000000, -0.0170014400000000 ] - [ 0.0046644600000000, -0.0026930300000000, -0.0142354100000000 ] - [ -0.0046644600000000, -0.0026930300000000, -0.0142354100000000 ] - [ 0.0000000000000000, -0.0000418800000000, -0.0171294400000000 ] - [ 0.0000362700000000, 0.0000209400000000, -0.0171294400000000 ] - [ 0.0000000000000000, -0.0000487000000000, -0.0171292800000000 ] - [ -0.0000362700000000, 0.0000209400000000, -0.0171294400000000 ] - [ 0.0000000000000000, 0.0053860600000000, -0.0142354100000000 ] - [ -0.0000421700000000, 0.0000243500000000, -0.0171292800000000 ] - [ 0.0000421700000000, 0.0000243500000000, -0.0171292800000000 ] - [ 0.0004806000000000, -0.0001977900000000, 0.0002461800000000 ] - [ -0.0367593600000000, -0.0212230300000000, 0.0435298600000000 ] - [ 0.0000453200000000, 0.0000061900000000, 0.0000354000000000 ] - [ -0.0000328400000000, -0.0000189600000000, 0.0000137700000000 ] - [ -0.0000123300000000, 0.0000634100000000, -0.0000104700000000 ] - [ 0.0000280200000000, 0.0000361500000000, 0.0000354000000000 ] - [ 0.0000690100000000, 0.0005151100000000, 0.0002461800000000 ] - [ 0.0000487500000000, -0.0000423800000000, -0.0000104700000000 ] - [ -0.0000389900000000, -0.0000225100000000, 0.0000084300000000 ] - [ 0.0000369600000000, 0.0001352400000000, -0.0000850500000000 ] - [ 0.0000620400000000, 0.0000358200000000, -0.0000561100000000 ] - [ 0.0000054400000000, 0.0000071000000000, 0.0000093700000000 ] - [ 0.0000243500000000, 0.0000140600000000, -0.0000185400000000 ] - [ 0.0000089400000000, 0.0000552000000000, -0.0000139200000000 ] - [ 0.0000088700000000, 0.0000011600000000, 0.0000093700000000 ] - [ 0.0001356000000000, -0.0000356100000000, -0.0000850500000000 ] - [ 0.0000522700000000, -0.0000198600000000, -0.0000139200000000 ] - [ 0.0000077900000000, 0.0000045000000000, -0.0000607800000000 ] - [ 0.0367593600000000, -0.0212230300000000, 0.0435298600000000 ] - [ -0.0004806000000000, -0.0001977900000000, 0.0002461800000000 ] - [ -0.0000453200000000, 0.0000061900000000, 0.0000354000000000 ] - [ -0.0000280200000000, 0.0000361500000000, 0.0000354000000000 ] - [ 0.0000123300000000, 0.0000634100000000, -0.0000104700000000 ] - [ 0.0000328400000000, -0.0000189600000000, 0.0000137700000000 ] - [ -0.0000690100000000, 0.0005151100000000, 0.0002461800000000 ] - [ 0.0000389900000000, -0.0000225100000000, 0.0000084300000000 ] - [ -0.0000487500000000, -0.0000423800000000, -0.0000104700000000 ] - [ -0.0000620400000000, 0.0000358200000000, -0.0000561100000000 ] - [ -0.0000369600000000, 0.0001352400000000, -0.0000850500000000 ] - [ -0.0000054400000000, 0.0000071000000000, 0.0000093700000000 ] - [ -0.0000088700000000, 0.0000011600000000, 0.0000093700000000 ] - [ -0.0000089400000000, 0.0000552000000000, -0.0000139200000000 ] - [ -0.0000243500000000, 0.0000140600000000, -0.0000185400000000 ] - [ -0.0001356000000000, -0.0000356100000000, -0.0000850500000000 ] - [ -0.0000077900000000, 0.0000045000000000, -0.0000607800000000 ] - [ -0.0000522700000000, -0.0000198600000000, -0.0000139200000000 ] - [ 0.0000000000000000, 0.0424460600000000, 0.0435298600000000 ] - [ 0.0000610800000000, -0.0000210200000000, -0.0000104700000000 ] - [ -0.0000610800000000, -0.0000210200000000, -0.0000104700000000 ] - [ 0.0004115900000000, -0.0003173200000000, 0.0002461800000000 ] - [ -0.0004115900000000, -0.0003173200000000, 0.0002461800000000 ] - [ 0.0000000000000000, 0.0000379200000000, 0.0000137700000000 ] - [ 0.0000173000000000, -0.0000423400000000, 0.0000354000000000 ] - [ 0.0000000000000000, 0.0000450200000000, 0.0000084300000000 ] - [ -0.0000173000000000, -0.0000423400000000, 0.0000354000000000 ] - [ 0.0000000000000000, -0.0000716400000000, -0.0000561100000000 ] - [ 0.0000433300000000, -0.0000353400000000, -0.0000139200000000 ] - [ -0.0000433300000000, -0.0000353400000000, -0.0000139200000000 ] - [ -0.0000986400000000, -0.0000996300000000, -0.0000850500000000 ] - [ 0.0000986400000000, -0.0000996300000000, -0.0000850500000000 ] - [ 0.0000000000000000, -0.0000281200000000, -0.0000185400000000 ] - [ -0.0000034300000000, -0.0000082600000000, 0.0000093700000000 ] - [ 0.0000000000000000, -0.0000090000000000, -0.0000607800000000 ] - [ 0.0000034300000000, -0.0000082600000000, 0.0000093700000000 ] - [ -0.0019637100000000, -0.0011337500000000, 0.0014018900000000 ] - [ 0.0019637100000000, -0.0011337500000000, 0.0014018900000000 ] - [ 0.0000000000000000, -0.0000723300000000, 0.0002019300000000 ] - [ -0.0000705000000000, 0.0000407000000000, 0.0002003700000000 ] - [ 0.0000000000000000, 0.0022675000000000, 0.0014018900000000 ] - [ 0.0000705000000000, 0.0000407000000000, 0.0002003700000000 ] - [ 0.0000000000000000, -0.0000814000000000, 0.0002003700000000 ] - [ 0.0000626400000000, 0.0000361600000000, 0.0002019300000000 ] - [ -0.0000626400000000, 0.0000361600000000, 0.0002019300000000 ] - [ -0.0001798800000000, -0.0001038600000000, -0.0003154600000000 ] - [ 0.0001798800000000, -0.0001038600000000, -0.0003154600000000 ] - [ 0.0000000000000000, -0.0000372700000000, -0.0001699100000000 ] - [ -0.0002635700000000, 0.0001521700000000, -0.0002444400000000 ] - [ 0.0000000000000000, 0.0002077100000000, -0.0003154600000000 ] - [ 0.0002635700000000, 0.0001521700000000, -0.0002444400000000 ] - [ 0.0000000000000000, -0.0003043500000000, -0.0002444400000000 ] - [ 0.0000322700000000, 0.0000186300000000, -0.0001699100000000 ] - [ -0.0000322700000000, 0.0000186300000000, -0.0001699100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1654113800000000 ] - [ -0.0000984600000000, -0.0001523100000000, 0.0176424900000000 ] - [ 0.0000984600000000, -0.0001523100000000, 0.0176424900000000 ] - [ 0.0001811300000000, -0.0000091100000000, 0.0176424900000000 ] - [ -0.0001811300000000, -0.0000091100000000, 0.0176424900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173154000000000 ] - [ 0.0000826700000000, 0.0001614200000000, 0.0176424900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173185900000000 ] - [ -0.0000826700000000, 0.0001614200000000, 0.0176424900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170467500000000 ] - [ -0.0000637600000000, 0.0000093600000000, 0.0170254300000000 ] - [ 0.0000637600000000, 0.0000093600000000, 0.0170254300000000 ] - [ 0.0000237700000000, -0.0000599000000000, 0.0170254300000000 ] - [ -0.0000237700000000, -0.0000599000000000, 0.0170254300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170644100000000 ] - [ -0.0000399900000000, 0.0000505400000000, 0.0170254300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170566600000000 ] - [ 0.0000399900000000, 0.0000505400000000, 0.0170254300000000 ] - [ 0.0001984300000000, -0.0001145600000000, -0.0175956700000000 ] - [ -0.0001984300000000, -0.0001145600000000, -0.0175956700000000 ] - [ 0.0000000000000000, -0.0000376600000000, -0.0171593800000000 ] - [ 0.0000326100000000, 0.0000188300000000, -0.0171593800000000 ] - [ 0.0000000000000000, -0.0002753000000000, -0.0174331600000000 ] - [ -0.0000326100000000, 0.0000188300000000, -0.0171593800000000 ] - [ 0.0000000000000000, 0.0002291200000000, -0.0175956700000000 ] - [ -0.0002384200000000, 0.0001376500000000, -0.0174331600000000 ] - [ 0.0002384200000000, 0.0001376500000000, -0.0174331600000000 ] - [ -0.0047550800000000, 0.0027453500000000, -0.0202423500000000 ] - [ 0.0047550800000000, 0.0027453500000000, -0.0202423500000000 ] - [ 0.0000000000000000, 0.0000382600000000, -0.0172981200000000 ] - [ -0.0000331400000000, -0.0000191300000000, -0.0172981200000000 ] - [ 0.0000000000000000, 0.0000490600000000, -0.0173112300000000 ] - [ 0.0000331400000000, -0.0000191300000000, -0.0172981200000000 ] - [ 0.0000000000000000, -0.0054906900000000, -0.0202423500000000 ] - [ 0.0000424900000000, -0.0000245300000000, -0.0173112300000000 ] - [ -0.0000424900000000, -0.0000245300000000, -0.0173112300000000 ] - [ -0.0005605100000000, 0.0002494200000000, -0.0002405800000000 ] - [ 0.0381570200000000, 0.0220299700000000, -0.0447190900000000 ] - [ -0.0000040200000000, 0.0000150100000000, -0.0000435300000000 ] - [ 0.0000310300000000, 0.0000179200000000, -0.0000077800000000 ] - [ -0.0000244900000000, 0.0000079400000000, 0.0000045800000000 ] - [ 0.0000109900000000, -0.0000109900000000, -0.0000435300000000 ] - [ -0.0000642500000000, -0.0006101300000000, -0.0002405800000000 ] - [ -0.0000053700000000, -0.0000251800000000, 0.0000045800000000 ] - [ -0.0000054900000000, -0.0000031700000000, -0.0000112100000000 ] - [ -0.0001136600000000, -0.0000815900000000, 0.0000900900000000 ] - [ -0.0000236100000000, -0.0000136300000000, 0.0000548500000000 ] - [ 0.0000300300000000, 0.0000087800000000, -0.0000154000000000 ] - [ -0.0000180300000000, -0.0000104100000000, 0.0000203500000000 ] - [ -0.0000482800000000, 0.0000127100000000, 0.0000116000000000 ] - [ 0.0000226200000000, 0.0000216200000000, -0.0000154000000000 ] - [ -0.0001274900000000, -0.0000576300000000, 0.0000900900000000 ] - [ -0.0000131300000000, -0.0000481600000000, 0.0000116000000000 ] - [ -0.0000393100000000, -0.0000226900000000, 0.0000521700000000 ] - [ -0.0381570200000000, 0.0220299700000000, -0.0447190900000000 ] - [ 0.0005605100000000, 0.0002494200000000, -0.0002405800000000 ] - [ 0.0000040200000000, 0.0000150100000000, -0.0000435300000000 ] - [ -0.0000109900000000, -0.0000109900000000, -0.0000435300000000 ] - [ 0.0000244900000000, 0.0000079400000000, 0.0000045800000000 ] - [ -0.0000310300000000, 0.0000179200000000, -0.0000077800000000 ] - [ 0.0000642500000000, -0.0006101300000000, -0.0002405800000000 ] - [ 0.0000054900000000, -0.0000031700000000, -0.0000112100000000 ] - [ 0.0000053700000000, -0.0000251800000000, 0.0000045800000000 ] - [ 0.0000236100000000, -0.0000136300000000, 0.0000548500000000 ] - [ 0.0001136600000000, -0.0000815900000000, 0.0000900900000000 ] - [ -0.0000300300000000, 0.0000087800000000, -0.0000154000000000 ] - [ -0.0000226200000000, 0.0000216200000000, -0.0000154000000000 ] - [ 0.0000482800000000, 0.0000127100000000, 0.0000116000000000 ] - [ 0.0000180300000000, -0.0000104100000000, 0.0000203500000000 ] - [ 0.0001274900000000, -0.0000576300000000, 0.0000900900000000 ] - [ 0.0000393100000000, -0.0000226900000000, 0.0000521700000000 ] - [ 0.0000131300000000, -0.0000481600000000, 0.0000116000000000 ] - [ 0.0000000000000000, -0.0440599400000000, -0.0447190900000000 ] - [ 0.0000191200000000, 0.0000172400000000, 0.0000045800000000 ] - [ -0.0000191200000000, 0.0000172400000000, 0.0000045800000000 ] - [ -0.0004962600000000, 0.0003607000000000, -0.0002405800000000 ] - [ 0.0004962600000000, 0.0003607000000000, -0.0002405800000000 ] - [ 0.0000000000000000, -0.0000358300000000, -0.0000077800000000 ] - [ -0.0000150100000000, -0.0000040200000000, -0.0000435300000000 ] - [ 0.0000000000000000, 0.0000063400000000, -0.0000112100000000 ] - [ 0.0000150100000000, -0.0000040200000000, -0.0000435300000000 ] - [ 0.0000000000000000, 0.0000272600000000, 0.0000548500000000 ] - [ 0.0000351400000000, 0.0000354500000000, 0.0000116000000000 ] - [ -0.0000351400000000, 0.0000354500000000, 0.0000116000000000 ] - [ 0.0000138300000000, 0.0001392300000000, 0.0000900900000000 ] - [ -0.0000138300000000, 0.0001392300000000, 0.0000900900000000 ] - [ 0.0000000000000000, 0.0000208200000000, 0.0000203500000000 ] - [ 0.0000074100000000, -0.0000304000000000, -0.0000154000000000 ] - [ 0.0000000000000000, 0.0000453900000000, 0.0000521700000000 ] - [ -0.0000074100000000, -0.0000304000000000, -0.0000154000000000 ] - [ 0.0015843300000000, 0.0009147100000000, -0.0013912400000000 ] - [ -0.0015843300000000, 0.0009147100000000, -0.0013912400000000 ] - [ 0.0000000000000000, 0.0000728000000000, -0.0001932400000000 ] - [ -0.0002755300000000, 0.0001590800000000, -0.0002075000000000 ] - [ 0.0000000000000000, -0.0018294300000000, -0.0013912400000000 ] - [ 0.0002755300000000, 0.0001590800000000, -0.0002075000000000 ] - [ 0.0000000000000000, -0.0003181600000000, -0.0002075000000000 ] - [ -0.0000630500000000, -0.0000364000000000, -0.0001932400000000 ] - [ 0.0000630500000000, -0.0000364000000000, -0.0001932400000000 ] - [ -0.0001713400000000, -0.0000989200000000, 0.0003098600000000 ] - [ 0.0001713400000000, -0.0000989200000000, 0.0003098600000000 ] - [ 0.0000000000000000, 0.0000337100000000, 0.0002036400000000 ] - [ -0.0000857800000000, 0.0000495200000000, 0.0002420300000000 ] - [ 0.0000000000000000, 0.0001978400000000, 0.0003098600000000 ] - [ 0.0000857800000000, 0.0000495200000000, 0.0002420300000000 ] - [ 0.0000000000000000, -0.0000990500000000, 0.0002420300000000 ] - [ -0.0000291900000000, -0.0000168500000000, 0.0002036400000000 ] - [ 0.0000291900000000, -0.0000168500000000, 0.0002036400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010128900000000, -0.0001922400000000, 0.0177388700000000 ] - [ -0.0002749600000000, -0.0000236600000000, 0.0172333800000000 ] - [ 0.0318818900000000, 0.0162163100000000, -0.0196291100000000 ] - [ 0.0000888000000000, 0.0004066800000000, 0.0172795200000000 ] - [ -0.0000363000000000, -0.0000319500000000, 0.0171935600000000 ] - [ 0.0000033600000000, 0.0001392700000000, 0.0172367000000000 ] - [ -0.0000346900000000, -0.0000253900000000, 0.0171803700000000 ] - [ -0.0000823900000000, -0.0001384500000000, 0.0172197400000000 ] - [ 0.0001209000000000, -0.0000624700000000, 0.0172188700000000 ] - [ -0.0000176700000000, 0.0000236500000000, 0.0172874500000000 ] - [ -0.0000279600000000, 0.0000082700000000, 0.0171994000000000 ] - [ 0.0000562400000000, 0.0000504000000000, 0.0172590500000000 ] - [ 0.0000004400000000, -0.0000498000000000, 0.0173427400000000 ] - [ -0.0000178600000000, -0.0000185200000000, 0.0172257000000000 ] - [ 0.0000362000000000, 0.0000051600000000, 0.0172460400000000 ] - [ -0.0000089200000000, -0.0000030400000000, 0.0172332100000000 ] - [ -0.0000195100000000, -0.0000263600000000, 0.0172077300000000 ] - [ 0.0000352100000000, 0.0000081900000000, 0.0172435600000000 ] - [ 0.0000540100000000, 0.0000526000000000, -0.0171710700000000 ] - [ -0.0000358200000000, 0.0000059200000000, -0.0172219100000000 ] - [ -0.0000205200000000, 0.0000229600000000, -0.0171378500000000 ] - [ 0.0000323800000000, 0.0000138700000000, -0.0171818100000000 ] - [ -0.0000288900000000, -0.0000263100000000, -0.0172173800000000 ] - [ -0.0000077100000000, 0.0000011100000000, -0.0171918200000000 ] - [ 0.0000363500000000, 0.0000067100000000, -0.0171790400000000 ] - [ -0.0000250400000000, -0.0000170100000000, -0.0171933000000000 ] - [ -0.0000042000000000, -0.0000444800000000, -0.0170850200000000 ] - [ 0.0324549600000000, 0.0168361400000000, -0.0552818300000000 ] - [ -0.0002848400000000, -0.0000301400000000, -0.0171855400000000 ] - [ 0.0009957000000000, -0.0001896600000000, -0.0166967300000000 ] - [ 0.0001179800000000, -0.0000577600000000, -0.0172045500000000 ] - [ -0.0000942700000000, -0.0001373100000000, -0.0172009300000000 ] - [ -0.0000344400000000, -0.0000211100000000, -0.0172436100000000 ] - [ 0.0000032900000000, 0.0001417800000000, -0.0171872800000000 ] - [ -0.0000431800000000, -0.0000299200000000, -0.0172273000000000 ] - [ 0.0000842800000000, 0.0004097700000000, -0.0171484400000000 ] - [ -0.0961897400000000, -0.0435696600000000, 0.0670568800000000 ] - [ 0.0000644200000000, 0.0000500200000000, -0.0000235500000000 ] - [ -0.0000305600000000, 0.0000456200000000, -0.0000137300000000 ] - [ -0.0000623700000000, -0.0000295800000000, 0.0000383900000000 ] - [ 0.0000340600000000, 0.0000047200000000, -0.0000172800000000 ] - [ 0.0000398000000000, -0.0000051200000000, -0.0000150900000000 ] - [ -0.0000225100000000, -0.0001358700000000, 0.0000390000000000 ] - [ 0.0000467200000000, -0.0000335000000000, -0.0000199900000000 ] - [ -0.0000125500000000, -0.0000885100000000, -0.0000091000000000 ] - [ -0.0000502000000000, 0.0001001000000000, 0.0000135500000000 ] - [ 0.0000682900000000, 0.0000747200000000, -0.0000150800000000 ] - [ -0.0000162200000000, 0.0000724900000000, -0.0000066000000000 ] - [ -0.0000020200000000, 0.0000025800000000, 0.0000052900000000 ] - [ 0.0000183600000000, 0.0000291100000000, -0.0000176400000000 ] - [ 0.0000265000000000, -0.0000251700000000, -0.0000039300000000 ] - [ 0.0000323200000000, -0.0000951600000000, 0.0000053900000000 ] - [ 0.0000334000000000, -0.0000521900000000, -0.0000092000000000 ] - [ -0.0000261800000000, -0.0000613500000000, -0.0000090300000000 ] - [ 0.0124360600000000, -0.0011973500000000, 0.0020020900000000 ] - [ 0.0001622100000000, 0.0000033000000000, 0.0000842100000000 ] - [ 0.0116914200000000, -0.0012004900000000, 0.0019812600000000 ] - [ -0.0000116700000000, 0.0001383200000000, -0.0000516800000000 ] - [ 0.0000133800000000, -0.0000054400000000, 0.0000136700000000 ] - [ 0.0000074900000000, -0.0000400300000000, 0.0000255800000000 ] - [ 0.0000489600000000, -0.0000370300000000, 0.0000298100000000 ] - [ -0.0000041700000000, -0.0000223200000000, 0.0000086300000000 ] - [ -0.0000383600000000, 0.0000798700000000, -0.0000470500000000 ] - [ 0.0000127400000000, 0.0000538500000000, -0.0000106500000000 ] - [ 0.0000243000000000, 0.0000134000000000, 0.0000170600000000 ] - [ -0.0000444700000000, 0.0000393900000000, -0.0000195500000000 ] - [ -0.0000276500000000, 0.0000249500000000, -0.0000213000000000 ] - [ -0.0000019000000000, -0.0000004500000000, 0.0000021400000000 ] - [ -0.0000088300000000, -0.0000182300000000, -0.0000033800000000 ] - [ 0.0000338400000000, -0.0000159800000000, 0.0000007800000000 ] - [ -0.0000198400000000, -0.0000167000000000, -0.0000032100000000 ] - [ -0.0000545700000000, -0.0000348000000000, -0.0000167700000000 ] - [ 0.0001723900000000, -0.0001439400000000, -0.0000197000000000 ] - [ -0.0000007200000000, 0.0000290500000000, 0.0000197400000000 ] - [ 0.0026801900000000, 0.0064856400000000, 0.0016990400000000 ] - [ 0.0028344600000000, 0.0067228100000000, 0.0016933800000000 ] - [ 0.0000339200000000, 0.0000315300000000, 0.0000228000000000 ] - [ 0.0000147600000000, -0.0001731700000000, -0.0000176400000000 ] - [ 0.0000532000000000, 0.0000331500000000, 0.0000200500000000 ] - [ -0.0000037700000000, 0.0000877600000000, 0.0000524900000000 ] - [ -0.0000317400000000, -0.0000580000000000, 0.0000154700000000 ] - [ 0.0000981800000000, 0.0000066100000000, -0.0000117900000000 ] - [ -0.0000030200000000, 0.0000017800000000, 0.0000007800000000 ] - [ -0.0000929900000000, -0.0000408900000000, -0.0000217300000000 ] - [ 0.0000299000000000, 0.0000608600000000, -0.0000153000000000 ] - [ 0.0000315300000000, 0.0000021300000000, 0.0000031100000000 ] - [ -0.0000654900000000, -0.0000223200000000, -0.0000100800000000 ] - [ 0.0000628600000000, 0.0000134700000000, -0.0000029000000000 ] - [ -0.0000337300000000, 0.0000122300000000, 0.0000121500000000 ] - [ -0.0000203000000000, -0.0000789400000000, -0.0000070700000000 ] - [ -0.0004291300000000, 0.0000439800000000, -0.0000853900000000 ] - [ 0.0004303700000000, -0.0000051100000000, 0.0000305500000000 ] - [ 0.0000338000000000, 0.0002103000000000, -0.0003216600000000 ] - [ -0.0001918100000000, -0.0002024800000000, -0.0003677700000000 ] - [ 0.0001847500000000, 0.0003154100000000, 0.0000925000000000 ] - [ 0.0000449400000000, -0.0000231200000000, -0.0000270000000000 ] - [ 0.0001419400000000, -0.0003091200000000, -0.0000168700000000 ] - [ 0.0000240700000000, 0.0000807100000000, 0.0000296600000000 ] - [ -0.0001651800000000, -0.0002323300000000, -0.0000186300000000 ] - [ -0.0000180700000000, -0.0005018900000000, -0.0003707400000000 ] - [ 0.0003918900000000, -0.0000237600000000, -0.0000282900000000 ] - [ -0.0003354900000000, 0.0000135700000000, 0.0000919100000000 ] - [ -0.0005954300000000, 0.0003453800000000, -0.0000881000000000 ] - [ 0.0005538200000000, 0.0005126700000000, -0.0003254100000000 ] - [ 0.0000826600000000, -0.0000037700000000, 0.0000280900000000 ] - [ 0.0001421300000000, -0.0003090800000000, -0.0000172200000000 ] - [ 0.0000085200000000, 0.0000679200000000, -0.0000187300000000 ] - [ -0.0001495700000000, -0.0002197600000000, 0.0000289700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000460100000000, -0.0003154200000000, 0.0174535600000000 ] - [ 0.0001174600000000, -0.0000024100000000, 0.0172493600000000 ] - [ -0.0321988900000000, -0.0185900400000000, 0.0619372200000000 ] - [ -0.0002501600000000, 0.0001975600000000, 0.0174535600000000 ] - [ 0.0000398800000000, 0.0000230300000000, 0.0172212600000000 ] - [ -0.0000198900000000, -0.0000787600000000, 0.0172008400000000 ] - [ 0.0000196200000000, 0.0000113300000000, 0.0172172300000000 ] - [ 0.0000566400000000, 0.0001029300000000, 0.0172493600000000 ] - [ -0.0000781500000000, 0.0000221500000000, 0.0172008400000000 ] - [ 0.0000125400000000, -0.0000337700000000, 0.0171227400000000 ] - [ 0.0000317900000000, -0.0000016700000000, 0.0172224200000000 ] - [ -0.0000506600000000, -0.0000292500000000, 0.0171554600000000 ] - [ -0.0000229800000000, 0.0000277500000000, 0.0171227400000000 ] - [ 0.0000755700000000, 0.0000436300000000, 0.0171602500000000 ] - [ -0.0000180300000000, -0.0000155500000000, 0.0171978000000000 ] - [ 0.0000113800000000, 0.0000065700000000, 0.0171939400000000 ] - [ 0.0000144500000000, 0.0000283700000000, 0.0172224200000000 ] - [ -0.0000224800000000, -0.0000078400000000, 0.0171978000000000 ] - [ -0.0000504300000000, -0.0000291100000000, -0.0172789300000000 ] - [ 0.0000264600000000, -0.0000058400000000, -0.0172057700000000 ] - [ 0.0000131000000000, -0.0000391500000000, -0.0173065000000000 ] - [ -0.0000241800000000, -0.0000056900000000, -0.0172312800000000 ] - [ 0.0000081700000000, 0.0000258300000000, -0.0172057700000000 ] - [ 0.0000156500000000, 0.0000090300000000, -0.0172383500000000 ] - [ -0.0000170200000000, -0.0000180900000000, -0.0172312800000000 ] - [ 0.0000731000000000, 0.0000422000000000, -0.0172687700000000 ] - [ -0.0000273500000000, 0.0000309200000000, -0.0173065000000000 ] - [ -0.0307153700000000, -0.0177335300000000, 0.0263010800000000 ] - [ 0.0001114100000000, -0.0000088100000000, -0.0171779300000000 ] - [ 0.0000497900000000, -0.0003244500000000, -0.0169721900000000 ] - [ -0.0000798000000000, 0.0000253100000000, -0.0172253500000000 ] - [ 0.0000480800000000, 0.0001008900000000, -0.0171779300000000 ] - [ 0.0000224500000000, 0.0000129600000000, -0.0172084100000000 ] - [ -0.0000179800000000, -0.0000817600000000, -0.0172253500000000 ] - [ 0.0000349000000000, 0.0000201500000000, -0.0172069200000000 ] - [ -0.0002560900000000, 0.0002053400000000, -0.0169721900000000 ] - [ 0.0670890100000000, 0.0387338600000000, -0.0852555200000000 ] - [ 0.0000220800000000, 0.0000078300000000, 0.0000428400000000 ] - [ -0.0000742000000000, 0.0000096800000000, 0.0000501000000000 ] - [ 0.0000026500000000, 0.0000628800000000, -0.0000352600000000 ] - [ 0.0000178200000000, 0.0000152100000000, 0.0000428400000000 ] - [ -0.0000173900000000, -0.0000100400000000, 0.0000222300000000 ] - [ 0.0000557800000000, -0.0000291400000000, -0.0000352600000000 ] - [ -0.0000263200000000, -0.0000152000000000, 0.0000173400000000 ] - [ -0.0000287200000000, -0.0000690900000000, 0.0000501000000000 ] - [ 0.0000315400000000, 0.0000182100000000, 0.0001706700000000 ] - [ 0.0000301700000000, 0.0000029000000000, -0.0000022200000000 ] - [ -0.0000614500000000, 0.0000047000000000, 0.0000055500000000 ] - [ -0.0000283200000000, 0.0000424200000000, -0.0000071000000000 ] - [ 0.0000176000000000, 0.0000246800000000, -0.0000022200000000 ] - [ -0.0000081900000000, -0.0000047300000000, 0.0000241800000000 ] - [ 0.0000225800000000, -0.0000457300000000, -0.0000071000000000 ] - [ -0.0000142200000000, -0.0000082100000000, 0.0000200100000000 ] - [ -0.0000266500000000, -0.0000555700000000, 0.0000055500000000 ] - [ -0.0019838400000000, 0.0008151900000000, -0.0015169400000000 ] - [ -0.0000851900000000, 0.0000096200000000, -0.0000582700000000 ] - [ -0.0020026200000000, 0.0007705000000000, -0.0015213600000000 ] - [ 0.0000828100000000, 0.0000555300000000, 0.0000553300000000 ] - [ -0.0000107100000000, 0.0000284900000000, -0.0000068800000000 ] - [ -0.0000586000000000, 0.0000152100000000, -0.0000083800000000 ] - [ 0.0000245500000000, 0.0000283900000000, -0.0000052600000000 ] - [ -0.0000303400000000, 0.0000048600000000, -0.0000103800000000 ] - [ 0.0000181200000000, -0.0000390100000000, 0.0000588800000000 ] - [ 0.0000620800000000, -0.0000121900000000, 0.0000046500000000 ] - [ -0.0000134300000000, 0.0000036700000000, -0.0000162400000000 ] - [ -0.0000406000000000, -0.0000481000000000, -0.0000036100000000 ] - [ 0.0000548600000000, 0.0000465300000000, 0.0000077500000000 ] - [ 0.0000158600000000, 0.0000183800000000, -0.0000028700000000 ] - [ -0.0000460100000000, -0.0000013300000000, -0.0000051800000000 ] - [ 0.0000356500000000, 0.0000133300000000, -0.0000010600000000 ] - [ -0.0000006400000000, -0.0000042600000000, -0.0000066900000000 ] - [ -0.0000134800000000, -0.0000466400000000, 0.0000112300000000 ] - [ 0.0000894900000000, 0.0000439500000000, 0.0000553300000000 ] - [ -0.0000109600000000, -0.0000287100000000, -0.0000103800000000 ] - [ -0.0003340400000000, -0.0021195700000000, -0.0015213600000000 ] - [ -0.0002859500000000, -0.0021256500000000, -0.0015169400000000 ] - [ 0.0000193200000000, -0.0000235200000000, -0.0000068800000000 ] - [ -0.0000247300000000, 0.0000352000000000, 0.0000588800000000 ] - [ 0.0000368600000000, 0.0000070700000000, -0.0000052600000000 ] - [ -0.0000342700000000, -0.0000785900000000, -0.0000582700000000 ] - [ -0.0000161300000000, -0.0000583600000000, -0.0000083800000000 ] - [ 0.0000677200000000, 0.0000242400000000, 0.0000077500000000 ] - [ -0.0000040000000000, 0.0000015800000000, -0.0000066900000000 ] - [ -0.0000619600000000, -0.0000111100000000, -0.0000036100000000 ] - [ 0.0000204900000000, 0.0000598600000000, 0.0000046500000000 ] - [ 0.0000238500000000, 0.0000045500000000, -0.0000028700000000 ] - [ -0.0000471300000000, 0.0000116400000000, 0.0000112300000000 ] - [ 0.0000293700000000, 0.0000242100000000, -0.0000010600000000 ] - [ -0.0000035400000000, -0.0000134700000000, -0.0000162400000000 ] - [ -0.0000241500000000, -0.0000391900000000, -0.0000051800000000 ] - [ 0.0007088700000000, -0.0005901800000000, 0.0006362600000000 ] - [ -0.0001903400000000, 0.0000441300000000, -0.0000567800000000 ] - [ -0.0003434800000000, -0.0001983100000000, 0.0000745700000000 ] - [ -0.0001566700000000, 0.0009089900000000, 0.0006362600000000 ] - [ 0.0001807700000000, 0.0001043700000000, -0.0000964400000000 ] - [ 0.0000649600000000, 0.0000252600000000, 0.0000119500000000 ] - [ 0.0000212700000000, 0.0000122800000000, 0.0000096100000000 ] - [ -0.0000569500000000, -0.0001869100000000, -0.0000567800000000 ] - [ 0.0000543600000000, 0.0000436300000000, 0.0000119500000000 ] - [ 0.0000254700000000, 0.0005974100000000, 0.0006223800000000 ] - [ -0.0001582100000000, 0.0000248800000000, 0.0000111900000000 ] - [ -0.0003391200000000, -0.0001957900000000, -0.0000977700000000 ] - [ 0.0005301100000000, -0.0002766500000000, 0.0006223800000000 ] - [ 0.0001761900000000, 0.0001017200000000, 0.0000710900000000 ] - [ 0.0000321100000000, 0.0000453300000000, -0.0000584900000000 ] - [ 0.0000213900000000, 0.0000123500000000, 0.0000092600000000 ] - [ -0.0000575500000000, -0.0001494600000000, 0.0000111900000000 ] - [ 0.0000553100000000, 0.0000051400000000, -0.0000584900000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037448400000000, 0.0020828400000000, 0.0154031500000000 ] - [ -0.0002804100000000, -0.0000036300000000, 0.0172222700000000 ] - [ 0.0036333200000000, -0.0020063600000000, 0.0189634300000000 ] - [ 0.0000259100000000, -0.0000130700000000, 0.0172219700000000 ] - [ -0.0000243700000000, -0.0001501800000000, 0.0171580000000000 ] - [ -0.0000309800000000, 0.0001470800000000, 0.0172871000000000 ] - [ -0.0001559400000000, 0.0001055400000000, 0.0173245500000000 ] - [ -0.0001447300000000, -0.0000962400000000, 0.0171221400000000 ] - [ 0.0001476300000000, -0.0000034800000000, 0.0172293300000000 ] - [ 0.0001037800000000, -0.0002570600000000, 0.0172193000000000 ] - [ -0.0001345300000000, -0.0000005000000000, 0.0172229400000000 ] - [ 0.0000886800000000, 0.0002584700000000, 0.0172307800000000 ] - [ -0.0000339700000000, -0.0000068100000000, 0.0172220200000000 ] - [ 0.0000037300000000, -0.0000839200000000, 0.0171940000000000 ] - [ 0.0000028100000000, 0.0000766100000000, 0.0172545500000000 ] - [ -0.0003403400000000, 0.0001730300000000, 0.0171349800000000 ] - [ -0.0003308800000000, -0.0001699200000000, 0.0173153800000000 ] - [ 0.0005423500000000, -0.0000077700000000, 0.0172253400000000 ] - [ 0.0001476300000000, 0.0000034800000000, -0.0172293300000000 ] - [ -0.0001559400000000, -0.0001055400000000, -0.0173245500000000 ] - [ -0.0001447300000000, 0.0000962400000000, -0.0171221400000000 ] - [ -0.0000243700000000, 0.0001501800000000, -0.0171580000000000 ] - [ -0.0000309800000000, -0.0001470800000000, -0.0172871000000000 ] - [ 0.0000259100000000, 0.0000130700000000, -0.0172219700000000 ] - [ 0.0037448400000000, -0.0020828400000000, -0.0154031500000000 ] - [ -0.0002804100000000, 0.0000036300000000, -0.0172222700000000 ] - [ 0.0036333200000000, 0.0020063600000000, -0.0189634300000000 ] - [ 0.0005423500000000, 0.0000077700000000, -0.0172253400000000 ] - [ -0.0003403400000000, -0.0001730300000000, -0.0171349800000000 ] - [ -0.0003308800000000, 0.0001699200000000, -0.0173153800000000 ] - [ 0.0000037300000000, 0.0000839200000000, -0.0171940000000000 ] - [ 0.0000028100000000, -0.0000766100000000, -0.0172545500000000 ] - [ -0.0000339700000000, 0.0000068100000000, -0.0172220200000000 ] - [ 0.0001037800000000, 0.0002570600000000, -0.0172193000000000 ] - [ -0.0001345300000000, 0.0000005000000000, -0.0172229400000000 ] - [ 0.0000886800000000, -0.0002584700000000, -0.0172307800000000 ] - [ -0.0004603200000000, -0.0002018000000000, 0.0006177500000000 ] - [ 0.0004179500000000, 0.0002521000000000, -0.0000879500000000 ] - [ 0.0000486400000000, 0.0000785500000000, -0.0000745000000000 ] - [ -0.0000465200000000, -0.0000111400000000, 0.0000218900000000 ] - [ -0.0000143700000000, 0.0000207300000000, -0.0000052600000000 ] - [ 0.0000253700000000, -0.0000000700000000, 0.0000026600000000 ] - [ -0.0000014400000000, -0.0002616900000000, -0.0000654800000000 ] - [ 0.0000514000000000, 0.0000091200000000, -0.0000506500000000 ] - [ -0.0000517100000000, -0.0000303000000000, -0.0000707000000000 ] - [ -0.0000549000000000, -0.0001255700000000, -0.0000678600000000 ] - [ 0.0000514100000000, 0.0000528100000000, -0.0000879200000000 ] - [ 0.0000069500000000, 0.0000797300000000, -0.0000412400000000 ] - [ -0.0000422600000000, -0.0000110600000000, 0.0000207700000000 ] - [ 0.0000001300000000, 0.0000522700000000, -0.0000045000000000 ] - [ 0.0000070400000000, -0.0000323200000000, 0.0000025800000000 ] - [ -0.0004138100000000, -0.0003389400000000, 0.0006183700000000 ] - [ 0.0000910000000000, 0.0000082800000000, -0.0000829700000000 ] - [ 0.0003188900000000, 0.0001662400000000, -0.0000767200000000 ] - [ -0.0004138100000000, 0.0003389400000000, -0.0006183700000000 ] - [ 0.0000910000000000, -0.0000082800000000, 0.0000829700000000 ] - [ 0.0003188900000000, -0.0001662400000000, 0.0000767200000000 ] - [ 0.0000070400000000, 0.0000323200000000, -0.0000025800000000 ] - [ -0.0000422600000000, 0.0000110600000000, -0.0000207700000000 ] - [ 0.0000001300000000, -0.0000522700000000, 0.0000045000000000 ] - [ 0.0000514100000000, -0.0000528100000000, 0.0000879200000000 ] - [ 0.0000069500000000, -0.0000797300000000, 0.0000412400000000 ] - [ -0.0000549000000000, 0.0001255700000000, 0.0000678600000000 ] - [ -0.0000014400000000, 0.0002616900000000, 0.0000654800000000 ] - [ 0.0000514000000000, -0.0000091200000000, 0.0000506500000000 ] - [ -0.0000517100000000, 0.0000303000000000, 0.0000707000000000 ] - [ 0.0000253700000000, 0.0000000700000000, -0.0000026600000000 ] - [ -0.0000465200000000, 0.0000111400000000, -0.0000218900000000 ] - [ -0.0000143700000000, -0.0000207300000000, 0.0000052600000000 ] - [ 0.0004179500000000, -0.0002521000000000, 0.0000879500000000 ] - [ 0.0000486400000000, -0.0000785500000000, 0.0000745000000000 ] - [ -0.0004603200000000, 0.0002018000000000, -0.0006177500000000 ] - [ 0.0002721600000000, -0.0003943000000000, -0.0006895800000000 ] - [ -0.0000256300000000, -0.0000042200000000, -0.0000007900000000 ] - [ 0.0000633700000000, 0.0003896600000000, 0.0006799000000000 ] - [ -0.0000187100000000, 0.0000795800000000, 0.0000055400000000 ] - [ 0.0000295300000000, 0.0000553300000000, 0.0000801000000000 ] - [ -0.0000673600000000, -0.0000597800000000, -0.0000746700000000 ] - [ 0.0000282500000000, -0.0000449400000000, -0.0000461600000000 ] - [ -0.0000674300000000, 0.0000624100000000, 0.0000431000000000 ] - [ 0.0000085400000000, -0.0000858600000000, -0.0000062100000000 ] - [ 0.0002721600000000, 0.0003943000000000, 0.0006895800000000 ] - [ -0.0000256300000000, 0.0000042200000000, 0.0000007900000000 ] - [ 0.0000633700000000, -0.0003896600000000, -0.0006799000000000 ] - [ 0.0000085400000000, 0.0000858600000000, 0.0000062100000000 ] - [ 0.0000282500000000, 0.0000449400000000, 0.0000461600000000 ] - [ -0.0000674300000000, -0.0000624100000000, -0.0000431000000000 ] - [ 0.0000295300000000, -0.0000553300000000, -0.0000801000000000 ] - [ -0.0000673600000000, 0.0000597800000000, 0.0000746700000000 ] - [ -0.0000187100000000, -0.0000795800000000, -0.0000055400000000 ] - [ -0.0164510200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014089100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007030400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001124800000000, -0.0002736600000000, -0.0000976400000000 ] - [ 0.0002333400000000, 0.0008760700000000, 0.0000981400000000 ] - [ 0.0000987200000000, -0.0000004200000000, -0.0000002900000000 ] - [ 0.0002333400000000, -0.0008760700000000, -0.0000981400000000 ] - [ 0.0000987200000000, 0.0000004200000000, 0.0000002900000000 ] - [ -0.0001124800000000, 0.0002736600000000, 0.0000976400000000 ] - [ -0.0003205800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005106100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001839600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002402500000000, 0.0001673700000000, -0.0000050800000000 ] - [ 0.0001065000000000, 0.0004340000000000, 0.0000048000000000 ] - [ 0.0001076400000000, -0.0000006200000000, -0.0000001600000000 ] - [ 0.0001065000000000, -0.0004340000000000, -0.0000048000000000 ] - [ 0.0001076400000000, 0.0000006200000000, 0.0000001600000000 ] - [ -0.0002402500000000, -0.0001673700000000, 0.0000050800000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0023575400000000, -0.0013611200000000, 0.0186113900000000 ] - [ 0.0000000000000000, -0.0000556400000000, 0.0174218000000000 ] - [ 0.0023575400000000, -0.0013611200000000, 0.0186113900000000 ] - [ 0.0000000000000000, 0.0001207600000000, 0.0174222000000000 ] - [ -0.0000481900000000, 0.0000278200000000, 0.0174218000000000 ] - [ 0.0000481900000000, 0.0000278200000000, 0.0174218000000000 ] - [ 0.0001045800000000, -0.0000603800000000, 0.0174222000000000 ] - [ -0.0001045800000000, -0.0000603800000000, 0.0174222000000000 ] - [ 0.0000000000000000, 0.0027222500000000, 0.0186113900000000 ] - [ -0.0001796800000000, -0.0001037400000000, 0.0169130800000000 ] - [ 0.0000000000000000, -0.0000028000000000, 0.0170527800000000 ] - [ 0.0001796800000000, -0.0001037400000000, 0.0169130800000000 ] - [ 0.0000000000000000, -0.0002797200000000, 0.0169798200000000 ] - [ -0.0000024300000000, 0.0000014000000000, 0.0170527800000000 ] - [ 0.0000024300000000, 0.0000014000000000, 0.0170527800000000 ] - [ -0.0002422500000000, 0.0001398600000000, 0.0169798200000000 ] - [ 0.0002422500000000, 0.0001398600000000, 0.0169798200000000 ] - [ 0.0000000000000000, 0.0002074800000000, 0.0169130800000000 ] - [ 0.0000000000000000, 0.0027873500000000, -0.0157987200000000 ] - [ -0.0001143200000000, -0.0000660000000000, -0.0170072500000000 ] - [ 0.0001143200000000, -0.0000660000000000, -0.0170072500000000 ] - [ 0.0000519200000000, 0.0000299700000000, -0.0170036300000000 ] - [ -0.0000519200000000, 0.0000299700000000, -0.0170036300000000 ] - [ 0.0000000000000000, 0.0001320000000000, -0.0170072500000000 ] - [ 0.0024139200000000, -0.0013936800000000, -0.0157987200000000 ] - [ 0.0000000000000000, -0.0000599500000000, -0.0170036300000000 ] - [ -0.0024139200000000, -0.0013936800000000, -0.0157987200000000 ] - [ 0.0000000000000000, 0.0002081500000000, -0.0175184900000000 ] - [ 0.0002311100000000, 0.0001334300000000, -0.0174489200000000 ] - [ -0.0002311100000000, 0.0001334300000000, -0.0174489200000000 ] - [ 0.0000059500000000, 0.0000034400000000, -0.0173734900000000 ] - [ -0.0000059500000000, 0.0000034400000000, -0.0173734900000000 ] - [ 0.0000000000000000, -0.0002668600000000, -0.0174489200000000 ] - [ 0.0001802600000000, -0.0001040700000000, -0.0175184900000000 ] - [ 0.0000000000000000, -0.0000068700000000, -0.0173734900000000 ] - [ -0.0001802600000000, -0.0001040700000000, -0.0175184900000000 ] - [ -0.0001292900000000, -0.0003017500000000, 0.0006361600000000 ] - [ -0.0002615300000000, -0.0001510000000000, 0.0000791900000000 ] - [ 0.0000106300000000, 0.0000510900000000, -0.0000432000000000 ] - [ -0.0000172700000000, -0.0000099700000000, 0.0000212300000000 ] - [ -0.0000386800000000, 0.0000119800000000, 0.0000203600000000 ] - [ 0.0000495600000000, -0.0000163400000000, -0.0000432000000000 ] - [ -0.0003259700000000, 0.0000389000000000, 0.0006361600000000 ] - [ -0.0000089700000000, -0.0000394800000000, 0.0000203600000000 ] - [ 0.0000316600000000, 0.0000182800000000, -0.0000752500000000 ] - [ -0.0004139200000000, 0.0001873000000000, 0.0006470900000000 ] - [ 0.0001509100000000, 0.0000871300000000, -0.0000936500000000 ] - [ -0.0000453600000000, 0.0000275800000000, 0.0000266600000000 ] - [ -0.0000149300000000, -0.0000086200000000, 0.0000235100000000 ] - [ 0.0000095700000000, 0.0000518700000000, -0.0000504500000000 ] - [ 0.0000012100000000, -0.0000530800000000, 0.0000266600000000 ] - [ -0.0000447500000000, -0.0004521100000000, 0.0006470900000000 ] - [ 0.0000497100000000, -0.0000176500000000, -0.0000504500000000 ] - [ -0.0003854200000000, -0.0002225200000000, 0.0000891400000000 ] - [ 0.0001292900000000, -0.0003017500000000, 0.0006361600000000 ] - [ -0.0000106300000000, 0.0000510900000000, -0.0000432000000000 ] - [ 0.0002615300000000, -0.0001510000000000, 0.0000791900000000 ] - [ 0.0000386800000000, 0.0000119800000000, 0.0000203600000000 ] - [ 0.0000172700000000, -0.0000099700000000, 0.0000212300000000 ] - [ -0.0000495600000000, -0.0000163400000000, -0.0000432000000000 ] - [ -0.0000316600000000, 0.0000182800000000, -0.0000752500000000 ] - [ 0.0000089700000000, -0.0000394800000000, 0.0000203600000000 ] - [ 0.0003259700000000, 0.0000389000000000, 0.0006361600000000 ] - [ 0.0004139200000000, 0.0001873000000000, 0.0006470900000000 ] - [ 0.0000453600000000, 0.0000275800000000, 0.0000266600000000 ] - [ -0.0001509100000000, 0.0000871300000000, -0.0000936500000000 ] - [ -0.0000095700000000, 0.0000518700000000, -0.0000504500000000 ] - [ 0.0000149300000000, -0.0000086200000000, 0.0000235100000000 ] - [ -0.0000012100000000, -0.0000530800000000, 0.0000266600000000 ] - [ 0.0003854200000000, -0.0002225200000000, 0.0000891400000000 ] - [ -0.0000497100000000, -0.0000176500000000, -0.0000504500000000 ] - [ 0.0000447500000000, -0.0004521100000000, 0.0006470900000000 ] - [ -0.0001966800000000, 0.0002628400000000, 0.0006361600000000 ] - [ 0.0000000000000000, 0.0000199400000000, 0.0000212300000000 ] - [ 0.0001966800000000, 0.0002628400000000, 0.0006361600000000 ] - [ 0.0000000000000000, -0.0000365600000000, -0.0000752500000000 ] - [ 0.0000389300000000, -0.0000347500000000, -0.0000432000000000 ] - [ -0.0000389300000000, -0.0000347500000000, -0.0000432000000000 ] - [ 0.0000297100000000, 0.0000275100000000, 0.0000203600000000 ] - [ -0.0000297100000000, 0.0000275100000000, 0.0000203600000000 ] - [ 0.0000000000000000, 0.0003019900000000, 0.0000791900000000 ] - [ 0.0003691700000000, 0.0002648100000000, 0.0006470900000000 ] - [ 0.0000000000000000, 0.0000172400000000, 0.0000235100000000 ] - [ -0.0003691700000000, 0.0002648100000000, 0.0006470900000000 ] - [ 0.0000000000000000, 0.0004450500000000, 0.0000891400000000 ] - [ 0.0000465700000000, 0.0000254900000000, 0.0000266600000000 ] - [ -0.0000465700000000, 0.0000254900000000, 0.0000266600000000 ] - [ 0.0000401400000000, -0.0000342300000000, -0.0000504500000000 ] - [ -0.0000401400000000, -0.0000342300000000, -0.0000504500000000 ] - [ 0.0000000000000000, -0.0001742500000000, -0.0000936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0148670900000000 ] - [ 0.0003459200000000, 0.0001130400000000, -0.0005297400000000 ] - [ -0.0003459200000000, 0.0001130400000000, -0.0005297400000000 ] - [ -0.0002708500000000, 0.0002430600000000, -0.0005297400000000 ] - [ 0.0002708500000000, 0.0002430600000000, -0.0005297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002727400000000 ] - [ 0.0000750700000000, -0.0003560900000000, -0.0005297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002716800000000 ] - [ -0.0000750700000000, -0.0003560900000000, -0.0005297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007623700000000 ] - [ 0.0003478700000000, 0.0000058300000000, 0.0004863000000000 ] - [ -0.0003478700000000, 0.0000058300000000, 0.0004863000000000 ] - [ -0.0001789900000000, 0.0002983500000000, 0.0004863000000000 ] - [ 0.0001789900000000, 0.0002983500000000, 0.0004863000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003026400000000 ] - [ 0.0001688900000000, -0.0003041800000000, 0.0004863000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003032900000000 ] - [ -0.0001688900000000, -0.0003041800000000, 0.0004863000000000 ]