# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3bd0f42-c838-4adb-b1a1-f0a4d3f8a8c9/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 YCuO2 / R-3m (166) / materials id 6972](https://mdr.nims.go.jp/datasets/bc21c1d4-2aa4-47c8-8156-927adb4e59e9) ## 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: - [ 1.753124883333335, 1.012167116666666, 5.636744963333328 ] # a - [ -1.753124876666665, 1.012167116666666, 5.636744963333328 ] # b - [ -0.000000006666665, -2.024334233333334, 5.636744963333328 ] # c points: - symbol: O # 1 coordinates: [ 0.106616120000000, 0.106616120000000, 0.106616120000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.893383880000000, 0.893383870000001, 0.893383880000000 ] mass: 15.999400 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Y # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.285205010609398, 0.164663189478888, 0.059135784127479 ] # a* - [ -0.285205010609398, 0.164663191357399, 0.059135784127479 ] # b* - [ 0.000000000000000, -0.329326380836287, 0.059135784127479 ] # c*unit_cell: lattice: - [ 3.506249760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.753124870000000, 3.036501350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.910234890000002 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.226717210000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560050540000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.893383880000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Y # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 88.905850 reduced_to: 10supercell: lattice: - [ 10.518749280000002, 0.000000000000000, 0.000000000000000 ] # a - [ -5.259374610000000, 9.109504050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.910234890000002 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.106616120000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.226717210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.439949460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.560050540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.773282790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.893383880000000 ] mass: 15.999400 reduced_to: 10 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Y # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 88.905850 reduced_to: 82 - symbol: Y # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 88.905850 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.117433910000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.117433910000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.354685870000000 ]- # 2 (O) - [ -2.117433910000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.117433910000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.354685870000000 ]- # 3 (Cu) - [ -0.025535510000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.025535510000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.301211150000000 ]- # 4 (Y) - [ 4.260403330000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.260403330000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.408160580000000 ]dielectric_constant: - [ 5.262739490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.262739480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.640212650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0803106800000000, 0.0008221100000000, -0.0015464300000000 ] - [ 0.0064795300000000, 0.0013057000000000, -0.0013046400000000 ] - [ 0.0063510600000000, -0.0012849100000000, 0.0008212800000000 ] - [ -0.0000712100000000, -0.0024327200000000, -0.0002981000000000 ] - [ -0.0000801500000000, 0.0024723500000000, -0.0001707100000000 ] - [ 0.0011003100000000, 0.0000016100000000, -0.0002491900000000 ] - [ -0.0000670700000000, -0.0050839400000000, -0.0013698600000000 ] - [ 0.0011011400000000, -0.0000081700000000, -0.0002541700000000 ] - [ -0.0000852500000000, 0.0050014100000000, 0.0008799100000000 ] - [ 0.0027394800000000, 0.0062801600000000, 0.0096560000000000 ] - [ 0.0018112400000000, 0.0000284800000000, 0.0002395400000000 ] - [ 0.0027684800000000, -0.0062066200000000, -0.0090977100000000 ] - [ 0.0009586800000000, -0.0000659200000000, 0.0001997500000000 ] - [ -0.0000742300000000, 0.0010874900000000, 0.0002052400000000 ] - [ -0.0001097700000000, -0.0011101000000000, 0.0002570000000000 ] - [ 0.0100204900000000, -0.0052312400000000, 0.0044097200000000 ] - [ 0.0099604200000000, 0.0051976700000000, -0.0039333000000000 ] - [ -0.0080600000000000, -0.0000033900000000, 0.0002294700000000 ] - [ -0.0002304600000000, -0.0000745300000000, 0.0006019900000000 ] - [ 0.0002074800000000, 0.0000238200000000, -0.0002354800000000 ] - [ -0.0002215500000000, 0.0000703400000000, -0.0010822400000000 ] - [ -0.0000875500000000, -0.0000188200000000, -0.0002215700000000 ] - [ 0.0000571700000000, 0.0000868100000000, -0.0001778900000000 ] - [ 0.0000172600000000, -0.0001100100000000, -0.0002859200000000 ] - [ -0.0000147900000000, -0.0000426800000000, 0.0004009800000000 ] - [ 0.0000184300000000, 0.0000604000000000, -0.0008357800000000 ] - [ -0.0001006300000000, 0.0000045700000000, -0.0002377600000000 ] - [ -0.0001585200000000, -0.0000043700000000, 0.0002418000000000 ] - [ 0.0000633500000000, 0.0000726100000000, 0.0003131300000000 ] - [ 0.0000966000000000, -0.0000907100000000, 0.0001390000000000 ] - [ 0.0000479100000000, -0.0000935500000000, 0.0002561700000000 ] - [ 0.0000073900000000, 0.0001155800000000, 0.0002391100000000 ] - [ -0.0000620100000000, 0.0000189700000000, 0.0002280400000000 ] - [ -0.0001091400000000, -0.0000286800000000, 0.0003519800000000 ] - [ 0.0002085400000000, -0.0000233500000000, 0.0002493400000000 ] - [ -0.0000998900000000, 0.0000334100000000, 0.0001477300000000 ] - [ -0.0001009200000000, -0.0000089400000000, -0.0002295400000000 ] - [ -0.0000177900000000, 0.0000410600000000, -0.0001917800000000 ] - [ 0.0000228000000000, -0.0000619600000000, -0.0002420200000000 ] - [ 0.0000565800000000, -0.0000884800000000, -0.0002939400000000 ] - [ 0.0000182200000000, 0.0001083100000000, -0.0001835500000000 ] - [ -0.0000867200000000, 0.0000218400000000, -0.0002182000000000 ] - [ -0.0002346000000000, 0.0000765900000000, -0.0002195100000000 ] - [ 0.0002078100000000, -0.0000227100000000, -0.0002415200000000 ] - [ -0.0002167300000000, -0.0000674000000000, -0.0002548200000000 ] - [ -0.0043238700000000, -0.0000042900000000, 0.0002366400000000 ] - [ -0.0001003200000000, 0.0000457100000000, -0.0003504400000000 ] - [ -0.0001383800000000, -0.0000436300000000, 0.0008030600000000 ] - [ -0.0000520200000000, 0.0000190400000000, 0.0004048000000000 ] - [ -0.0000295800000000, 0.0000178900000000, 0.0000609300000000 ] - [ 0.0000167400000000, 0.0000015600000000, 0.0002438100000000 ] - [ -0.0001093000000000, 0.0000265300000000, -0.0001794000000000 ] - [ 0.0001818800000000, -0.0000016200000000, 0.0002447300000000 ] - [ -0.0001273400000000, -0.0000642700000000, 0.0006340000000000 ] - [ 0.0078433900000000, 0.0000244300000000, 0.0004019100000000 ] - [ 0.0013330200000000, 0.0001253700000000, 0.0007217500000000 ] - [ 0.0008371600000000, -0.0001224400000000, -0.0006982200000000 ] - [ 0.0000235600000000, -0.0001610800000000, -0.0002407800000000 ] - [ 0.0002690900000000, 0.0005767600000000, 0.0002469800000000 ] - [ 0.0000559500000000, -0.0000042700000000, 0.0000006000000000 ] - [ 0.0003118600000000, -0.0009012200000000, 0.0004729800000000 ] - [ 0.0000184000000000, 0.0000039800000000, 0.0000038800000000 ] - [ 0.0000657600000000, 0.0004799500000000, -0.0004596200000000 ] - [ 0.0004993300000000, 0.0004344400000000, -0.0015658500000000 ] - [ 0.0000913500000000, 0.0003707700000000, 0.0000011400000000 ] - [ 0.0005520900000000, -0.0004533000000000, 0.0015643300000000 ] - [ 0.0000529800000000, -0.0004732500000000, 0.0000065000000000 ] - [ 0.0003123200000000, -0.0001306100000000, -0.0000332400000000 ] - [ -0.0003198500000000, -0.0002404900000000, 0.0000387800000000 ] - [ 0.0000095300000000, 0.0000226800000000, -0.0012029400000000 ] - [ 0.0008207300000000, 0.0004409000000000, 0.0011935100000000 ] - [ -0.0002426400000000, 0.0000294700000000, -0.0000023300000000 ] - [ -0.0000099600000000, -0.0000282100000000, -0.0000045200000000 ] - [ -0.0004123800000000, -0.0002268300000000, -0.0000244200000000 ] - [ 0.0003993500000000, -0.0002363600000000, 0.0000158600000000 ] - [ 0.0003234800000000, 0.0001767200000000, 0.0000067800000000 ] - [ -0.0003088700000000, 0.0001941300000000, -0.0000172100000000 ] - [ -0.0000148000000000, 0.0004705000000000, -0.0000044900000000 ] - [ -0.0000524100000000, 0.0000197400000000, -0.0000253800000000 ] - [ 0.0000224200000000, -0.0003707900000000, -0.0000046800000000 ] - [ -0.0000010900000000, 0.0000005800000000, 0.0000161100000000 ] - [ 0.0123557700000000, -0.0000157400000000, -0.0000016500000000 ] - [ -0.0037602800000000, -0.0037581400000000, -0.0004948000000000 ] - [ -0.0037715800000000, 0.0037191900000000, 0.0004925700000000 ] - [ -0.0012110400000000, 0.0037374900000000, 0.0004980000000000 ] - [ -0.0011902500000000, -0.0036975100000000, -0.0004884000000000 ] - [ 0.0027103000000000, 0.0000023700000000, 0.0000061300000000 ] - [ 0.0209912700000000, -0.0050706700000000, 0.0109786900000000 ] - [ -0.0076389400000000, 0.0000068900000000, -0.0000000500000000 ] - [ 0.0199205000000000, 0.0042883700000000, -0.0101091100000000 ] - [ 0.0007644400000000, -0.0000001200000000, -0.0000055000000000 ] - [ -0.0003937000000000, -0.0000809300000000, -0.0003949400000000 ] - [ -0.0003905000000000, 0.0000798400000000, 0.0003848800000000 ] - [ 0.0000772100000000, 0.0004059100000000, 0.0002483000000000 ] - [ 0.0000767500000000, -0.0004111400000000, -0.0002554100000000 ] - [ -0.0001470400000000, -0.0000004800000000, -0.0000024700000000 ] - [ 0.0002647800000000, 0.0002445200000000, -0.0001427900000000 ] - [ -0.0005281100000000, 0.0000022100000000, -0.0000037200000000 ] - [ 0.0002669000000000, -0.0002396500000000, 0.0001331500000000 ] - [ 0.0004854500000000, 0.0000339500000000, -0.0000911700000000 ] - [ -0.0007386600000000, -0.0000028800000000, 0.0000023800000000 ] - [ 0.0004473200000000, -0.0000159200000000, 0.0000674300000000 ] - [ 0.0001478800000000, 0.0000098700000000, -0.0000016300000000 ] - [ -0.0000781900000000, -0.0003806700000000, -0.0001152900000000 ] - [ -0.0000793400000000, 0.0003820500000000, 0.0001123400000000 ] - [ -0.0002528600000000, 0.0002337500000000, 0.0004230600000000 ] - [ -0.0002702900000000, -0.0002380000000000, -0.0004232400000000 ] - [ 0.0004238900000000, -0.0000211500000000, -0.0000139100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2108929600000000 ] - [ 0.0010828600000000, 0.0006847400000000, -0.0046871400000000 ] - [ -0.0010828600000000, 0.0006847400000000, -0.0046871400000000 ] - [ -0.0011344300000000, 0.0005954200000000, -0.0046871400000000 ] - [ 0.0011344300000000, 0.0005954200000000, -0.0046871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027294700000000 ] - [ -0.0000515700000000, -0.0012801500000000, -0.0046871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027295900000000 ] - [ 0.0000515700000000, -0.0012801500000000, -0.0046871400000000 ] - [ 0.0094358500000000, 0.0054477900000000, 0.0067210500000000 ] - [ 0.0000000000000000, -0.0000094600000000, -0.0009252000000000 ] - [ -0.0094358500000000, 0.0054477900000000, 0.0067210500000000 ] - [ 0.0000000000000000, 0.0047841300000000, 0.0021072800000000 ] - [ -0.0000081900000000, 0.0000047300000000, -0.0009252000000000 ] - [ 0.0000081900000000, 0.0000047300000000, -0.0009252000000000 ] - [ 0.0041431800000000, -0.0023920700000000, 0.0021072800000000 ] - [ -0.0041431800000000, -0.0023920700000000, 0.0021072800000000 ] - [ 0.0000000000000000, -0.0108955800000000, 0.0067210500000000 ] - [ -0.0000216900000000, -0.0000125200000000, 0.0015772100000000 ] - [ 0.0000000000000000, 0.0000834200000000, 0.0007316100000000 ] - [ 0.0000216900000000, -0.0000125200000000, 0.0015772100000000 ] - [ 0.0000000000000000, -0.0000508700000000, 0.0010058600000000 ] - [ 0.0000722400000000, -0.0000417100000000, 0.0007316100000000 ] - [ -0.0000722400000000, -0.0000417100000000, 0.0007316100000000 ] - [ -0.0000440500000000, 0.0000254300000000, 0.0010058600000000 ] - [ 0.0000440500000000, 0.0000254300000000, 0.0010058600000000 ] - [ 0.0000000000000000, 0.0000250400000000, 0.0015772100000000 ] - [ 0.0000000000000000, 0.0001138900000000, 0.0017019300000000 ] - [ 0.0000676100000000, 0.0000390400000000, 0.0015010000000000 ] - [ -0.0000676100000000, 0.0000390400000000, 0.0015010000000000 ] - [ 0.0000261800000000, 0.0000151200000000, 0.0014798500000000 ] - [ -0.0000261800000000, 0.0000151200000000, 0.0014798500000000 ] - [ 0.0000000000000000, -0.0000780800000000, 0.0015010000000000 ] - [ 0.0000986300000000, -0.0000569400000000, 0.0017019300000000 ] - [ 0.0000000000000000, -0.0000302300000000, 0.0014798500000000 ] - [ -0.0000986300000000, -0.0000569400000000, 0.0017019300000000 ] - [ 0.0000000000000000, -0.0009710700000000, 0.0015788100000000 ] - [ -0.0006316300000000, -0.0003646700000000, 0.0010057000000000 ] - [ 0.0006316300000000, -0.0003646700000000, 0.0010057000000000 ] - [ -0.0000340000000000, -0.0000196300000000, 0.0007333500000000 ] - [ 0.0000340000000000, -0.0000196300000000, 0.0007333500000000 ] - [ 0.0000000000000000, 0.0007293400000000, 0.0010057000000000 ] - [ -0.0008409700000000, 0.0004855400000000, 0.0015788100000000 ] - [ 0.0000000000000000, 0.0000392600000000, 0.0007333500000000 ] - [ 0.0008409700000000, 0.0004855400000000, 0.0015788100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128595900000000 ] - [ -0.0005544100000000, 0.0001348600000000, 0.0006084200000000 ] - [ 0.0005544100000000, 0.0001348600000000, 0.0006084200000000 ] - [ 0.0001604100000000, -0.0005475700000000, 0.0006084200000000 ] - [ -0.0001604100000000, -0.0005475700000000, 0.0006084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003301500000000 ] - [ -0.0003940000000000, 0.0004127000000000, 0.0006084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002564300000000 ] - [ 0.0003940000000000, 0.0004127000000000, 0.0006084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1368335300000000 ] - [ -0.0005344100000000, 0.0000672500000000, 0.0013012900000000 ] - [ 0.0005344100000000, 0.0000672500000000, 0.0013012900000000 ] - [ 0.0002089600000000, -0.0004964400000000, 0.0013012900000000 ] - [ -0.0002089600000000, -0.0004964400000000, 0.0013012900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006645200000000 ] - [ -0.0003254500000000, 0.0004291900000000, 0.0013012900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007766000000000 ] - [ 0.0003254500000000, 0.0004291900000000, 0.0013012900000000 ] - [ 0.0004722400000000, 0.0002726500000000, -0.0018055000000000 ] - [ 0.0000000000000000, 0.0003541400000000, -0.0000717100000000 ] - [ -0.0004722400000000, 0.0002726500000000, -0.0018055000000000 ] - [ 0.0000000000000000, -0.0000650200000000, -0.0006444700000000 ] - [ 0.0003067000000000, -0.0001770700000000, -0.0000717100000000 ] - [ -0.0003067000000000, -0.0001770700000000, -0.0000717100000000 ] - [ -0.0000563100000000, 0.0000325100000000, -0.0006444700000000 ] - [ 0.0000563100000000, 0.0000325100000000, -0.0006444700000000 ] - [ 0.0000000000000000, -0.0005452900000000, -0.0018055000000000 ] - [ 0.0000000000000000, -0.0000922500000000, -0.0008744500000000 ] - [ -0.0004431400000000, -0.0002558500000000, -0.0006993500000000 ] - [ 0.0004431400000000, -0.0002558500000000, -0.0006993500000000 ] - [ 0.0003138000000000, 0.0001811700000000, -0.0006280900000000 ] - [ -0.0003138000000000, 0.0001811700000000, -0.0006280900000000 ] - [ 0.0000000000000000, 0.0005116900000000, -0.0006993500000000 ] - [ -0.0000798900000000, 0.0000461300000000, -0.0008744500000000 ] - [ 0.0000000000000000, -0.0003623400000000, -0.0006280900000000 ] - [ 0.0000798900000000, 0.0000461300000000, -0.0008744500000000 ] - [ 0.0000000000000000, 0.0060671100000000, 0.0159645100000000 ] - [ -0.0021128100000000, -0.0012198300000000, 0.0040583100000000 ] - [ 0.0021128100000000, -0.0012198300000000, 0.0040583100000000 ] - [ 0.0008758000000000, 0.0005056400000000, 0.0035765900000000 ] - [ -0.0008758000000000, 0.0005056400000000, 0.0035765900000000 ] - [ 0.0000000000000000, 0.0024396700000000, 0.0040583100000000 ] - [ 0.0052542700000000, -0.0030335600000000, 0.0159645100000000 ] - [ 0.0000000000000000, -0.0010112900000000, 0.0035765900000000 ] - [ -0.0052542700000000, -0.0030335600000000, 0.0159645100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023820100000000 ] - [ -0.0003219700000000, 0.0000594200000000, -0.0019198400000000 ] - [ 0.0003219700000000, 0.0000594200000000, -0.0019198400000000 ] - [ 0.0001095300000000, -0.0003085400000000, -0.0019198400000000 ] - [ -0.0001095300000000, -0.0003085400000000, -0.0019198400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016236200000000 ] - [ -0.0002124400000000, 0.0002491300000000, -0.0019198400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018048100000000 ] - [ 0.0002124400000000, 0.0002491300000000, -0.0019198400000000 ] - [ 0.0037786800000000, 0.0021816200000000, -0.0031080500000000 ] - [ 0.0000000000000000, 0.0003454000000000, -0.0011074700000000 ] - [ -0.0037786800000000, 0.0021816200000000, -0.0031080500000000 ] - [ 0.0000000000000000, 0.0009417500000000, -0.0010036800000000 ] - [ 0.0002991300000000, -0.0001727000000000, -0.0011074700000000 ] - [ -0.0002991300000000, -0.0001727000000000, -0.0011074700000000 ] - [ 0.0008155800000000, -0.0004708800000000, -0.0010036800000000 ] - [ -0.0008155800000000, -0.0004708800000000, -0.0010036800000000 ] - [ 0.0000000000000000, -0.0043632400000000, -0.0031080500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2191543300000000 ] - [ -0.0010383900000000, -0.0006871500000000, 0.0042301600000000 ] - [ 0.0010383900000000, -0.0006871500000000, 0.0042301600000000 ] - [ 0.0011142800000000, -0.0005557000000000, 0.0042301600000000 ] - [ -0.0011142800000000, -0.0005557000000000, 0.0042301600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022460800000000 ] - [ 0.0000758900000000, 0.0012428400000000, 0.0042301600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022415600000000 ] - [ -0.0000758900000000, 0.0012428400000000, 0.0042301600000000 ] - [ -0.0093247800000000, -0.0053836600000000, -0.0061845100000000 ] - [ 0.0000000000000000, 0.0000503400000000, 0.0013923600000000 ] - [ 0.0093247800000000, -0.0053836600000000, -0.0061845100000000 ] - [ 0.0000000000000000, -0.0048536200000000, -0.0016705400000000 ] - [ 0.0000436000000000, -0.0000251700000000, 0.0013923600000000 ] - [ -0.0000436000000000, -0.0000251700000000, 0.0013923600000000 ] - [ -0.0042033600000000, 0.0024268100000000, -0.0016705400000000 ] - [ 0.0042033600000000, 0.0024268100000000, -0.0016705400000000 ] - [ 0.0000000000000000, 0.0107673300000000, -0.0061845100000000 ] - [ 0.0000121900000000, 0.0000070400000000, -0.0020550900000000 ] - [ 0.0000000000000000, -0.0000376200000000, -0.0012084200000000 ] - [ -0.0000121900000000, 0.0000070400000000, -0.0020550900000000 ] - [ 0.0000000000000000, 0.0000133800000000, -0.0014489200000000 ] - [ -0.0000325800000000, 0.0000188100000000, -0.0012084200000000 ] - [ 0.0000325800000000, 0.0000188100000000, -0.0012084200000000 ] - [ 0.0000115900000000, -0.0000066900000000, -0.0014489200000000 ] - [ -0.0000115900000000, -0.0000066900000000, -0.0014489200000000 ] - [ 0.0000000000000000, -0.0000140800000000, -0.0020550900000000 ] - [ 0.0000000000000000, -0.0001234800000000, -0.0012192100000000 ] - [ -0.0001009300000000, -0.0000582700000000, -0.0010542500000000 ] - [ 0.0001009300000000, -0.0000582700000000, -0.0010542500000000 ] - [ 0.0000149500000000, 0.0000086300000000, -0.0009982800000000 ] - [ -0.0000149500000000, 0.0000086300000000, -0.0009982800000000 ] - [ 0.0000000000000000, 0.0001165500000000, -0.0010542500000000 ] - [ -0.0001069400000000, 0.0000617400000000, -0.0012192100000000 ] - [ 0.0000000000000000, -0.0000172600000000, -0.0009982800000000 ] - [ 0.0001069400000000, 0.0000617400000000, -0.0012192100000000 ] - [ 0.0000000000000000, 0.0009665100000000, -0.0020621800000000 ] - [ 0.0006013700000000, 0.0003472000000000, -0.0014483000000000 ] - [ -0.0006013700000000, 0.0003472000000000, -0.0014483000000000 ] - [ 0.0000736600000000, 0.0000425300000000, -0.0012084700000000 ] - [ -0.0000736600000000, 0.0000425300000000, -0.0012084700000000 ] - [ 0.0000000000000000, -0.0006944000000000, -0.0014483000000000 ] - [ 0.0008370200000000, -0.0004832500000000, -0.0020621800000000 ] - [ 0.0000000000000000, -0.0000850600000000, -0.0012084700000000 ] - [ -0.0008370200000000, -0.0004832500000000, -0.0020621800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127590200000000 ] - [ 0.0006046300000000, -0.0001350800000000, -0.0001451600000000 ] - [ -0.0006046300000000, -0.0001350800000000, -0.0001451600000000 ] - [ -0.0001853300000000, 0.0005911700000000, -0.0001451600000000 ] - [ 0.0001853300000000, 0.0005911700000000, -0.0001451600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001566100000000 ] - [ 0.0004193000000000, -0.0004560900000000, -0.0001451600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002397300000000 ] - [ -0.0004193000000000, -0.0004560900000000, -0.0001451600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1457067300000000 ] - [ 0.0010200700000000, -0.0000677100000000, -0.0012980900000000 ] - [ -0.0010200700000000, -0.0000677100000000, -0.0012980900000000 ] - [ -0.0004513900000000, 0.0009172600000000, -0.0012980900000000 ] - [ 0.0004513900000000, 0.0009172600000000, -0.0012980900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006642600000000 ] - [ 0.0005686700000000, -0.0008495500000000, -0.0012980900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007766800000000 ] - [ -0.0005686700000000, -0.0008495500000000, -0.0012980900000000 ] - [ -0.0005201800000000, -0.0003003300000000, 0.0018018800000000 ] - [ 0.0000000000000000, 0.0003799000000000, 0.0000800700000000 ] - [ 0.0005201800000000, -0.0003003300000000, 0.0018018800000000 ] - [ 0.0000000000000000, -0.0008751900000000, 0.0006548700000000 ] - [ 0.0003290000000000, -0.0001899500000000, 0.0000800700000000 ] - [ -0.0003290000000000, -0.0001899500000000, 0.0000800700000000 ] - [ -0.0007579300000000, 0.0004375900000000, 0.0006548700000000 ] - [ 0.0007579300000000, 0.0004375900000000, 0.0006548700000000 ] - [ 0.0000000000000000, 0.0006006500000000, 0.0018018800000000 ] - [ 0.0000000000000000, 0.0000383500000000, 0.0008719200000000 ] - [ -0.0003701100000000, -0.0002136900000000, 0.0006937600000000 ] - [ 0.0003701100000000, -0.0002136900000000, 0.0006937600000000 ] - [ 0.0003244400000000, 0.0001873100000000, 0.0006235300000000 ] - [ -0.0003244400000000, 0.0001873100000000, 0.0006235300000000 ] - [ 0.0000000000000000, 0.0004273700000000, 0.0006937600000000 ] - [ 0.0000332100000000, -0.0000191700000000, 0.0008719200000000 ] - [ 0.0000000000000000, -0.0003746300000000, 0.0006235300000000 ] - [ -0.0000332100000000, -0.0000191700000000, 0.0008719200000000 ] - [ 0.0000000000000000, -0.0055840600000000, -0.0158908300000000 ] - [ 0.0021213500000000, 0.0012247600000000, -0.0040460200000000 ] - [ -0.0021213500000000, 0.0012247600000000, -0.0040460200000000 ] - [ -0.0008880600000000, -0.0005127200000000, -0.0035809700000000 ] - [ 0.0008880600000000, -0.0005127200000000, -0.0035809700000000 ] - [ 0.0000000000000000, -0.0024495200000000, -0.0040460200000000 ] - [ -0.0048359400000000, 0.0027920300000000, -0.0158908300000000 ] - [ 0.0000000000000000, 0.0010254400000000, -0.0035809700000000 ] - [ 0.0048359400000000, 0.0027920300000000, -0.0158908300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023808900000000 ] - [ 0.0003160800000000, -0.0000565600000000, 0.0019211900000000 ] - [ -0.0003160800000000, -0.0000565600000000, 0.0019211900000000 ] - [ -0.0001090600000000, 0.0003020100000000, 0.0019211900000000 ] - [ 0.0001090600000000, 0.0003020100000000, 0.0019211900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016277400000000 ] - [ 0.0002070200000000, -0.0002454600000000, 0.0019211900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018092900000000 ] - [ -0.0002070200000000, -0.0002454600000000, 0.0019211900000000 ] - [ -0.0038009000000000, -0.0021944500000000, 0.0031152400000000 ] - [ 0.0000000000000000, -0.0003487700000000, 0.0011077500000000 ] - [ 0.0038009000000000, -0.0021944500000000, 0.0031152400000000 ] - [ 0.0000000000000000, -0.0009349500000000, 0.0010019000000000 ] - [ -0.0003020500000000, 0.0001743900000000, 0.0011077500000000 ] - [ 0.0003020500000000, 0.0001743900000000, 0.0011077500000000 ] - [ -0.0008096900000000, 0.0004674700000000, 0.0010019000000000 ] - [ 0.0008096900000000, 0.0004674700000000, 0.0010019000000000 ] - [ 0.0000000000000000, 0.0043889000000000, 0.0031152400000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0078469600000000, -0.0000103700000000, -0.0004788500000000 ] - [ 0.0011270900000000, 0.0001711500000000, 0.0005351400000000 ] - [ 0.0010502800000000, -0.0001685200000000, -0.0010075800000000 ] - [ 0.0001766200000000, -0.0003652700000000, -0.0006923000000000 ] - [ 0.0002012100000000, 0.0004155100000000, 0.0002122700000000 ] - [ 0.0000293900000000, -0.0000002100000000, -0.0002433700000000 ] - [ 0.0001671800000000, -0.0006957800000000, 0.0000954300000000 ] - [ 0.0000526300000000, -0.0000016800000000, -0.0002446800000000 ] - [ 0.0001403200000000, 0.0006422300000000, -0.0005740200000000 ] - [ 0.0005364500000000, 0.0004448700000000, 0.0007269600000000 ] - [ 0.0000897000000000, 0.0000235600000000, 0.0002405800000000 ] - [ 0.0005284700000000, -0.0004367200000000, -0.0002525100000000 ] - [ 0.0000536500000000, -0.0000153600000000, 0.0002240500000000 ] - [ 0.0000212400000000, 0.0000400200000000, 0.0002268700000000 ] - [ -0.0000178100000000, -0.0000611700000000, 0.0002364800000000 ] - [ 0.0003991100000000, -0.0002015600000000, 0.0005621600000000 ] - [ 0.0004305400000000, 0.0002161100000000, -0.0001412300000000 ] - [ -0.0002306100000000, -0.0000104500000000, 0.0002438400000000 ] - [ -0.0000314700000000, -0.0000092700000000, -0.0001789300000000 ] - [ 0.0000321800000000, 0.0000235500000000, -0.0002466700000000 ] - [ -0.0000212100000000, 0.0000059300000000, -0.0003021300000000 ] - [ -0.0000079100000000, -0.0000198600000000, -0.0002279500000000 ] - [ 0.0000289100000000, 0.0000023700000000, -0.0002410300000000 ] - [ -0.0000099500000000, -0.0000246300000000, -0.0002362100000000 ] - [ -0.0000161400000000, 0.0000037600000000, -0.0001780800000000 ] - [ 0.0000182000000000, 0.0000132500000000, -0.0002505000000000 ] - [ -0.0000137500000000, 0.0000046700000000, -0.0002381600000000 ] - [ -0.0000137500000000, -0.0000046700000000, 0.0002381600000000 ] - [ -0.0000161400000000, -0.0000037600000000, 0.0001780800000000 ] - [ 0.0000182000000000, -0.0000132500000000, 0.0002505000000000 ] - [ 0.0000289100000000, -0.0000023700000000, 0.0002410300000000 ] - [ -0.0000099500000000, 0.0000246300000000, 0.0002362100000000 ] - [ -0.0000079100000000, 0.0000198600000000, 0.0002279500000000 ] - [ -0.0000314700000000, 0.0000092700000000, 0.0001789300000000 ] - [ 0.0000321800000000, -0.0000235500000000, 0.0002466700000000 ] - [ -0.0000212100000000, -0.0000059300000000, 0.0003021300000000 ] - [ -0.0002306100000000, 0.0000104500000000, -0.0002438400000000 ] - [ 0.0003991100000000, 0.0002015600000000, -0.0005621600000000 ] - [ 0.0004305400000000, -0.0002161100000000, 0.0001412300000000 ] - [ 0.0000212400000000, -0.0000400200000000, -0.0002268700000000 ] - [ -0.0000178100000000, 0.0000611700000000, -0.0002364800000000 ] - [ 0.0000536500000000, 0.0000153600000000, -0.0002240500000000 ] - [ 0.0005364500000000, -0.0004448700000000, -0.0007269600000000 ] - [ 0.0000897000000000, -0.0000235600000000, -0.0002405800000000 ] - [ 0.0005284700000000, 0.0004367200000000, 0.0002525100000000 ] - [ 0.0078469600000000, 0.0000103700000000, 0.0004788500000000 ] - [ 0.0011270900000000, -0.0001711500000000, -0.0005351400000000 ] - [ 0.0010502800000000, 0.0001685200000000, 0.0010075800000000 ] - [ 0.0001403200000000, -0.0006422300000000, 0.0005740200000000 ] - [ 0.0001671800000000, 0.0006957800000000, -0.0000954300000000 ] - [ 0.0000526300000000, 0.0000016800000000, 0.0002446800000000 ] - [ 0.0002012100000000, -0.0004155100000000, -0.0002122700000000 ] - [ 0.0000293900000000, 0.0000002100000000, 0.0002433700000000 ] - [ 0.0001766200000000, 0.0003652700000000, 0.0006923000000000 ] - [ -0.0186597300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0032611300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036570700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007349700000000, 0.0018432300000000, 0.0001654100000000 ] - [ -0.0004867400000000, -0.0014400700000000, -0.0001680500000000 ] - [ 0.0000343600000000, -0.0000032200000000, -0.0000018300000000 ] - [ -0.0004867400000000, 0.0014400700000000, 0.0001680500000000 ] - [ 0.0000343600000000, 0.0000032200000000, 0.0000018300000000 ] - [ -0.0007349700000000, -0.0018432300000000, -0.0001654100000000 ] - [ 0.0000391700000000, 0.0000404700000000, -0.0001024800000000 ] - [ 0.0000060700000000, 0.0003710100000000, 0.0000034600000000 ] - [ 0.0000907500000000, -0.0000595800000000, 0.0001060400000000 ] - [ 0.0000150600000000, -0.0004710900000000, 0.0000029100000000 ] - [ 0.0003200500000000, -0.0001846200000000, 0.0000049900000000 ] - [ -0.0003122200000000, -0.0001870200000000, 0.0000058200000000 ] - [ -0.0003436300000000, 0.0002044200000000, -0.0000581000000000 ] - [ 0.0004677600000000, 0.0002591200000000, 0.0000639600000000 ] - [ -0.0000214600000000, 0.0000274200000000, 0.0000005200000000 ] - [ -0.0000214600000000, -0.0000274200000000, -0.0000005200000000 ] - [ -0.0003436300000000, -0.0002044200000000, 0.0000581000000000 ] - [ 0.0004677600000000, -0.0002591200000000, -0.0000639600000000 ] - [ 0.0003200500000000, 0.0001846200000000, -0.0000049900000000 ] - [ -0.0003122200000000, 0.0001870200000000, -0.0000058200000000 ] - [ 0.0000150600000000, 0.0004710900000000, -0.0000029100000000 ] - [ 0.0000391700000000, -0.0000404700000000, 0.0001024800000000 ] - [ 0.0000060700000000, -0.0003710100000000, -0.0000034600000000 ] - [ 0.0000907500000000, 0.0000595800000000, -0.0001060400000000 ] - [ 0.0003360500000000, -0.0000318200000000, -0.0000008500000000 ] - [ -0.0000997400000000, -0.0001061700000000, 0.0001662300000000 ] - [ -0.0001026100000000, 0.0001081000000000, -0.0001507300000000 ] - [ -0.0000325900000000, 0.0001028400000000, 0.0000392900000000 ] - [ -0.0000294100000000, -0.0001025900000000, -0.0000274800000000 ] - [ 0.0000847900000000, 0.0000010400000000, 0.0000068100000000 ] - [ 0.0005462600000000, -0.0001261000000000, 0.0003436400000000 ] - [ -0.0002086800000000, 0.0000002400000000, 0.0000072700000000 ] - [ 0.0006197700000000, 0.0001594900000000, -0.0003468700000000 ] - [ 0.0001203000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000522100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000483300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000272900000000, 0.0000406300000000, 0.0000127200000000 ] - [ 0.0000232700000000, -0.0000466400000000, -0.0000132500000000 ] - [ -0.0000408200000000, -0.0000007800000000, 0.0000000200000000 ] - [ 0.0000232700000000, 0.0000466400000000, 0.0000132500000000 ] - [ -0.0000408200000000, 0.0000007800000000, -0.0000000200000000 ] - [ 0.0000272900000000, -0.0000406300000000, -0.0000127200000000 ] - [ 0.0005462600000000, 0.0001261000000000, -0.0003436400000000 ] - [ -0.0002086800000000, -0.0000002400000000, -0.0000072700000000 ] - [ 0.0006197700000000, -0.0001594900000000, 0.0003468700000000 ] - [ 0.0000847900000000, -0.0000010400000000, -0.0000068100000000 ] - [ -0.0000325900000000, -0.0001028400000000, -0.0000392900000000 ] - [ -0.0000294100000000, 0.0001025900000000, 0.0000274800000000 ] - [ -0.0000997400000000, 0.0001061700000000, -0.0001662300000000 ] - [ -0.0001026100000000, -0.0001081000000000, 0.0001507300000000 ] - [ 0.0003360500000000, 0.0000318200000000, 0.0000008500000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1454894800000000 ] - [ -0.0006848100000000, -0.0001281800000000, 0.0010522300000000 ] - [ 0.0006848100000000, -0.0001281800000000, 0.0010522300000000 ] - [ 0.0004534200000000, -0.0005289700000000, 0.0010522300000000 ] - [ -0.0004534200000000, -0.0005289700000000, 0.0010522300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005203100000000 ] - [ -0.0002314000000000, 0.0006571600000000, 0.0010522300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004050300000000 ] - [ 0.0002314000000000, 0.0006571600000000, 0.0010522300000000 ] - [ -0.0015664000000000, -0.0009043600000000, -0.0015764700000000 ] - [ 0.0000000000000000, -0.0000189700000000, 0.0001519500000000 ] - [ 0.0015664000000000, -0.0009043600000000, -0.0015764700000000 ] - [ 0.0000000000000000, -0.0014045900000000, -0.0004371000000000 ] - [ -0.0000164300000000, 0.0000094800000000, 0.0001519500000000 ] - [ 0.0000164300000000, 0.0000094800000000, 0.0001519500000000 ] - [ -0.0012164100000000, 0.0007022900000000, -0.0004371000000000 ] - [ 0.0012164100000000, 0.0007022900000000, -0.0004371000000000 ] - [ 0.0000000000000000, 0.0018087300000000, -0.0015764700000000 ] - [ 0.0000164300000000, 0.0000094900000000, -0.0011257600000000 ] - [ 0.0000000000000000, 0.0000091700000000, -0.0008791700000000 ] - [ -0.0000164300000000, 0.0000094900000000, -0.0011257600000000 ] - [ 0.0000000000000000, 0.0000042200000000, -0.0009325800000000 ] - [ 0.0000079400000000, -0.0000045900000000, -0.0008791700000000 ] - [ -0.0000079400000000, -0.0000045900000000, -0.0008791700000000 ] - [ 0.0000036500000000, -0.0000021100000000, -0.0009325800000000 ] - [ -0.0000036500000000, -0.0000021100000000, -0.0009325800000000 ] - [ 0.0000000000000000, -0.0000189700000000, -0.0011257600000000 ] - [ 0.0000000000000000, -0.0000289400000000, -0.0006393900000000 ] - [ -0.0000365000000000, -0.0000210700000000, -0.0004791900000000 ] - [ 0.0000365000000000, -0.0000210700000000, -0.0004791900000000 ] - [ 0.0000325700000000, 0.0000188100000000, -0.0003952000000000 ] - [ -0.0000325700000000, 0.0000188100000000, -0.0003952000000000 ] - [ 0.0000000000000000, 0.0000421500000000, -0.0004791900000000 ] - [ -0.0000250700000000, 0.0000144700000000, -0.0006393900000000 ] - [ 0.0000000000000000, -0.0000376100000000, -0.0003952000000000 ] - [ 0.0000250700000000, 0.0000144700000000, -0.0006393900000000 ] - [ 0.0000000000000000, 0.0018071900000000, -0.0020538400000000 ] - [ 0.0011813300000000, 0.0006820400000000, -0.0008820200000000 ] - [ -0.0011813300000000, 0.0006820400000000, -0.0008820200000000 ] - [ 0.0000552200000000, 0.0000318800000000, -0.0003237100000000 ] - [ -0.0000552200000000, 0.0000318800000000, -0.0003237100000000 ] - [ 0.0000000000000000, -0.0013640900000000, -0.0008820200000000 ] - [ 0.0015650700000000, -0.0009035900000000, -0.0020538400000000 ] - [ 0.0000000000000000, -0.0000637600000000, -0.0003237100000000 ] - [ -0.0015650700000000, -0.0009035900000000, -0.0020538400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1370172200000000 ] - [ 0.0007362400000000, -0.0001277200000000, 0.0015262800000000 ] - [ -0.0007362400000000, -0.0001277200000000, 0.0015262800000000 ] - [ -0.0002575100000000, 0.0007014700000000, 0.0015262800000000 ] - [ 0.0002575100000000, 0.0007014700000000, 0.0015262800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009030200000000 ] - [ 0.0004787300000000, -0.0005737400000000, 0.0015262800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010152400000000 ] - [ -0.0004787300000000, -0.0005737400000000, 0.0015262800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3080924900000000 ] - [ 0.0002549300000000, -0.0001935400000000, -0.0006624100000000 ] - [ -0.0002549300000000, -0.0001935400000000, -0.0006624100000000 ] - [ 0.0000401400000000, 0.0003175500000000, -0.0006624100000000 ] - [ -0.0000401400000000, 0.0003175500000000, -0.0006624100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004673800000000 ] - [ 0.0002950800000000, -0.0001240100000000, -0.0006624100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004659800000000 ] - [ -0.0002950800000000, -0.0001240100000000, -0.0006624100000000 ] - [ -0.0001301100000000, -0.0000751200000000, 0.0006752000000000 ] - [ 0.0000000000000000, 0.0003672700000000, 0.0002210000000000 ] - [ 0.0001301100000000, -0.0000751200000000, 0.0006752000000000 ] - [ 0.0000000000000000, -0.0005400500000000, 0.0003600800000000 ] - [ 0.0003180600000000, -0.0001836300000000, 0.0002210000000000 ] - [ -0.0003180600000000, -0.0001836300000000, 0.0002210000000000 ] - [ -0.0004677000000000, 0.0002700200000000, 0.0003600800000000 ] - [ 0.0004677000000000, 0.0002700200000000, 0.0003600800000000 ] - [ 0.0000000000000000, 0.0001502400000000, 0.0006752000000000 ] - [ 0.0000000000000000, 0.0000944200000000, 0.0006710200000000 ] - [ -0.0003450800000000, -0.0001992300000000, 0.0003554700000000 ] - [ 0.0003450800000000, -0.0001992300000000, 0.0003554700000000 ] - [ 0.0003191200000000, 0.0001842400000000, 0.0002141200000000 ] - [ -0.0003191200000000, 0.0001842400000000, 0.0002141200000000 ] - [ 0.0000000000000000, 0.0003984600000000, 0.0003554700000000 ] - [ 0.0000817700000000, -0.0000472100000000, 0.0006710200000000 ] - [ 0.0000000000000000, -0.0003684900000000, 0.0002141200000000 ] - [ -0.0000817700000000, -0.0000472100000000, 0.0006710200000000 ] - [ 0.0000000000000000, 0.0106234700000000, 0.0050080100000000 ] - [ 0.0011096200000000, 0.0006406400000000, -0.0005007100000000 ] - [ -0.0011096200000000, 0.0006406400000000, -0.0005007100000000 ] - [ -0.0000245100000000, -0.0000141500000000, -0.0004774600000000 ] - [ 0.0000245100000000, -0.0000141500000000, -0.0004774600000000 ] - [ 0.0000000000000000, -0.0012812800000000, -0.0005007100000000 ] - [ 0.0092001900000000, -0.0053117300000000, 0.0050080100000000 ] - [ 0.0000000000000000, 0.0000283100000000, -0.0004774600000000 ] - [ -0.0092001900000000, -0.0053117300000000, 0.0050080100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012500200000000 ] - [ -0.0000027200000000, -0.0000213300000000, 0.0010503500000000 ] - [ 0.0000027200000000, -0.0000213300000000, 0.0010503500000000 ] - [ 0.0000198400000000, 0.0000083100000000, 0.0010503500000000 ] - [ -0.0000198400000000, 0.0000083100000000, 0.0010503500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009524200000000 ] - [ 0.0000171100000000, 0.0000130300000000, 0.0010503500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009508300000000 ] - [ -0.0000171100000000, 0.0000130300000000, 0.0010503500000000 ] - [ -0.0091499600000000, -0.0052827300000000, 0.0049279200000000 ] - [ 0.0000000000000000, 0.0000260700000000, -0.0004756500000000 ] - [ 0.0091499600000000, -0.0052827300000000, 0.0049279200000000 ] - [ 0.0000000000000000, -0.0012708000000000, -0.0004986700000000 ] - [ 0.0000225800000000, -0.0000130400000000, -0.0004756500000000 ] - [ -0.0000225800000000, -0.0000130400000000, -0.0004756500000000 ] - [ -0.0011005400000000, 0.0006354000000000, -0.0004986700000000 ] - [ 0.0011005400000000, 0.0006354000000000, -0.0004986700000000 ] - [ 0.0000000000000000, 0.0105654600000000, 0.0049279200000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0123556900000000, 0.0000710700000000, -0.0001628100000000 ] - [ -0.0037520100000000, 0.0037612600000000, 0.0019010500000000 ] - [ -0.0037813100000000, -0.0037173400000000, -0.0023440200000000 ] - [ 0.0198403900000000, -0.0043067700000000, 0.0044326400000000 ] - [ 0.0210754400000000, 0.0050536800000000, -0.0056552400000000 ] - [ -0.0076407500000000, -0.0000191700000000, -0.0002314500000000 ] - [ -0.0011909300000000, 0.0037040800000000, 0.0006623100000000 ] - [ 0.0027099300000000, 0.0000040800000000, -0.0002367100000000 ] - [ -0.0012116100000000, -0.0037313000000000, -0.0011021800000000 ] - [ 0.0210754400000000, -0.0050536800000000, 0.0056552400000000 ] - [ -0.0076407500000000, 0.0000191700000000, 0.0002314500000000 ] - [ 0.0198403900000000, 0.0043067700000000, -0.0044326400000000 ] - [ 0.0123556900000000, -0.0000710700000000, 0.0001628100000000 ] - [ -0.0037520100000000, -0.0037612600000000, -0.0019010500000000 ] - [ -0.0037813100000000, 0.0037173400000000, 0.0023440200000000 ] - [ -0.0012116100000000, 0.0037313000000000, 0.0011021800000000 ] - [ -0.0011909300000000, -0.0037040800000000, -0.0006623100000000 ] - [ 0.0027099300000000, -0.0000040800000000, 0.0002367100000000 ] - [ 0.0004673700000000, -0.0000347600000000, -0.0040115800000000 ] - [ -0.0007402800000000, 0.0000122600000000, -0.0002457200000000 ] - [ 0.0004665200000000, 0.0000146600000000, 0.0035511800000000 ] - [ 0.0004234800000000, -0.0000093400000000, -0.0001965000000000 ] - [ -0.0002383600000000, -0.0002421500000000, -0.0010380000000000 ] - [ -0.0002847600000000, 0.0002302800000000, 0.0005732100000000 ] - [ -0.0000933400000000, 0.0003970800000000, -0.0005252900000000 ] - [ -0.0000633300000000, -0.0003661500000000, 0.0000772700000000 ] - [ 0.0001469500000000, 0.0000019500000000, -0.0002345000000000 ] - [ 0.0007639900000000, -0.0000005800000000, 0.0002515400000000 ] - [ -0.0004077000000000, -0.0001381400000000, -0.0001089900000000 ] - [ -0.0003762400000000, 0.0001381300000000, 0.0005396500000000 ] - [ 0.0000885100000000, 0.0003559400000000, 0.0003511600000000 ] - [ 0.0000653400000000, -0.0003463500000000, 0.0001313700000000 ] - [ -0.0001470400000000, 0.0000206200000000, 0.0002291100000000 ] - [ 0.0002539100000000, 0.0002954500000000, 0.0000294800000000 ] - [ -0.0005289400000000, -0.0000198100000000, 0.0002282700000000 ] - [ 0.0002786100000000, -0.0003039000000000, 0.0004481400000000 ] - [ 0.0007639900000000, 0.0000005800000000, -0.0002515400000000 ] - [ -0.0004077000000000, 0.0001381400000000, 0.0001089900000000 ] - [ -0.0003762400000000, -0.0001381300000000, -0.0005396500000000 ] - [ 0.0002786100000000, 0.0003039000000000, -0.0004481400000000 ] - [ 0.0002539100000000, -0.0002954500000000, -0.0000294800000000 ] - [ -0.0005289400000000, 0.0000198100000000, -0.0002282700000000 ] - [ 0.0000653400000000, 0.0003463500000000, -0.0001313700000000 ] - [ -0.0001470400000000, -0.0000206200000000, -0.0002291100000000 ] - [ 0.0000885100000000, -0.0003559400000000, -0.0003511600000000 ] - [ 0.0004234800000000, 0.0000093400000000, 0.0001965000000000 ] - [ -0.0002383600000000, 0.0002421500000000, 0.0010380000000000 ] - [ -0.0002847600000000, -0.0002302800000000, -0.0005732100000000 ] - [ 0.0004665200000000, -0.0000146600000000, -0.0035511800000000 ] - [ 0.0004673700000000, 0.0000347600000000, 0.0040115800000000 ] - [ -0.0007402800000000, -0.0000122600000000, 0.0002457200000000 ] - [ -0.0000633300000000, 0.0003661500000000, -0.0000772700000000 ] - [ 0.0001469500000000, -0.0000019500000000, 0.0002345000000000 ] - [ -0.0000933400000000, -0.0003970800000000, 0.0005252900000000 ] - [ 0.0003326700000000, 0.0002471300000000, 0.0000313900000000 ] - [ 0.0001760300000000, 0.0001965600000000, -0.0011075300000000 ] - [ -0.0003875300000000, -0.0000084100000000, 0.0010968400000000 ] - [ 0.0005103000000000, -0.0000189100000000, 0.0091638600000000 ] - [ 0.0006438200000000, 0.0002644700000000, -0.0091836700000000 ] - [ -0.0002081200000000, -0.0001890300000000, -0.0000070600000000 ] - [ 0.0002356100000000, -0.0001193900000000, -0.0000231200000000 ] - [ 0.0000725000000000, -0.0000147600000000, 0.0000007100000000 ] - [ -0.0002970800000000, -0.0003250500000000, 0.0000218600000000 ] - [ 0.0006438200000000, -0.0002644700000000, 0.0091836700000000 ] - [ -0.0002081200000000, 0.0001890300000000, 0.0000070600000000 ] - [ 0.0005103000000000, 0.0000189100000000, -0.0091638600000000 ] - [ 0.0003326700000000, -0.0002471300000000, -0.0000313900000000 ] - [ 0.0001760300000000, -0.0001965600000000, 0.0011075300000000 ] - [ -0.0003875300000000, 0.0000084100000000, -0.0010968400000000 ] - [ -0.0002970800000000, 0.0003250500000000, -0.0000218600000000 ] - [ 0.0002356100000000, 0.0001193900000000, 0.0000231200000000 ] - [ 0.0000725000000000, 0.0000147600000000, -0.0000007100000000 ] - [ 0.0001223200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004631800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003495300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001950300000000, 0.0001340500000000, 0.0000169200000000 ] - [ -0.0001468300000000, 0.0000408300000000, -0.0000226000000000 ] - [ -0.0000502800000000, 0.0004210200000000, -0.0000012800000000 ] - [ -0.0001468300000000, -0.0000408300000000, 0.0000226000000000 ] - [ -0.0000502800000000, -0.0004210200000000, 0.0000012800000000 ] - [ 0.0001950300000000, -0.0001340500000000, -0.0000169200000000 ] - [ -0.1650018900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0381721100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0376318000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001492600000000, -0.0217684300000000, -0.0045634600000000 ] - [ 0.0000777000000000, 0.0218634600000000, 0.0045874000000000 ] - [ 0.0048122200000000, 0.0000106800000000, -0.0000053700000000 ] - [ 0.0000777000000000, -0.0218634600000000, -0.0045874000000000 ] - [ 0.0048122200000000, -0.0000106800000000, 0.0000053700000000 ] - [ 0.0001492600000000, 0.0217684300000000, 0.0045634600000000 ] - [ -0.0031656300000000, -0.0000013200000000, 0.0000019800000000 ] - [ 0.0015997100000000, -0.0007556600000000, 0.0011248100000000 ] - [ 0.0016039300000000, 0.0007535300000000, -0.0011251100000000 ] - [ -0.0006640500000000, -0.0014395100000000, -0.0011887700000000 ] - [ -0.0006739600000000, 0.0014412100000000, 0.0011872600000000 ] - [ 0.0012971100000000, 0.0000005000000000, 0.0000011800000000 ] - [ -0.0001464100000000, -0.0008313500000000, -0.0001967300000000 ] - [ 0.0002931100000000, -0.0000040800000000, -0.0000032800000000 ] - [ -0.0001440000000000, 0.0008363000000000, 0.0001986600000000 ] - [ -0.0006739600000000, -0.0014412100000000, -0.0011872600000000 ] - [ 0.0012971100000000, -0.0000005000000000, -0.0000011800000000 ] - [ -0.0006640500000000, 0.0014395100000000, 0.0011887700000000 ] - [ -0.0031656300000000, 0.0000013200000000, -0.0000019800000000 ] - [ 0.0015997100000000, 0.0007556600000000, -0.0011248100000000 ] - [ 0.0016039300000000, -0.0007535300000000, 0.0011251100000000 ] - [ -0.0001440000000000, -0.0008363000000000, -0.0001986600000000 ] - [ -0.0001464100000000, 0.0008313500000000, 0.0001967300000000 ] - [ 0.0002931100000000, 0.0000040800000000, 0.0000032800000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0119184100000000, 0.0156545900000000 ] - [ 0.0005106700000000, -0.0002948300000000, 0.0038083000000000 ] - [ -0.0005106700000000, -0.0002948300000000, 0.0038083000000000 ] - [ 0.0103216400000000, -0.0059592000000000, 0.0156545900000000 ] - [ -0.0103216400000000, -0.0059592000000000, 0.0156545900000000 ] - [ 0.0000000000000000, -0.0005675000000000, 0.0033362900000000 ] - [ 0.0004914700000000, 0.0002837500000000, 0.0033362900000000 ] - [ 0.0000000000000000, 0.0005896700000000, 0.0038083000000000 ] - [ -0.0004914700000000, 0.0002837500000000, 0.0033362900000000 ] - [ 0.0107390900000000, -0.0062002200000000, 0.0162164100000000 ] - [ 0.0000000000000000, -0.0005585200000000, 0.0038149000000000 ] - [ -0.0107390900000000, -0.0062002200000000, 0.0162164100000000 ] - [ 0.0000000000000000, 0.0124004400000000, 0.0162164100000000 ] - [ -0.0004836800000000, -0.0002792500000000, 0.0042957600000000 ] - [ 0.0004836800000000, -0.0002792500000000, 0.0042957600000000 ] - [ 0.0004836900000000, 0.0002792600000000, 0.0038149000000000 ] - [ -0.0004836900000000, 0.0002792600000000, 0.0038149000000000 ] - [ 0.0000000000000000, 0.0005585100000000, 0.0042957600000000 ] - [ 0.0000748200000000, -0.0000432000000000, -0.0033535700000000 ] - [ 0.0000000000000000, -0.0001176100000000, -0.0013357200000000 ] - [ -0.0000748200000000, -0.0000432000000000, -0.0033535700000000 ] - [ 0.0000000000000000, 0.0000864000000000, -0.0033535700000000 ] - [ -0.0004185500000000, -0.0002416500000000, -0.0012370900000000 ] - [ 0.0004185500000000, -0.0002416500000000, -0.0012370900000000 ] - [ 0.0001018600000000, 0.0000588100000000, -0.0013357200000000 ] - [ -0.0001018600000000, 0.0000588100000000, -0.0013357200000000 ] - [ 0.0000000000000000, 0.0004833000000000, -0.0012370900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021390800000000 ] - [ -0.0003977500000000, -0.0000760500000000, -0.0016820100000000 ] - [ 0.0003977500000000, -0.0000760500000000, -0.0016820100000000 ] - [ 0.0002647400000000, -0.0003064400000000, -0.0016820100000000 ] - [ -0.0002647400000000, -0.0003064400000000, -0.0016820100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013982200000000 ] - [ -0.0001330200000000, 0.0003824900000000, -0.0016820100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015567800000000 ] - [ 0.0001330200000000, 0.0003824900000000, -0.0016820100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026172200000000 ] - [ 0.0003819800000000, -0.0000746100000000, -0.0021527600000000 ] - [ -0.0003819800000000, -0.0000746100000000, -0.0021527600000000 ] - [ -0.0001263800000000, 0.0003681100000000, -0.0021527600000000 ] - [ 0.0001263800000000, 0.0003681100000000, -0.0021527600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020270100000000 ] - [ 0.0002556000000000, -0.0002935000000000, -0.0021527600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018707400000000 ] - [ -0.0002556000000000, -0.0002935000000000, -0.0021527600000000 ] - [ 0.0000000000000000, 0.0000754600000000, -0.0028863500000000 ] - [ 0.0004338800000000, -0.0002505000000000, -0.0007713500000000 ] - [ -0.0004338800000000, -0.0002505000000000, -0.0007713500000000 ] - [ 0.0000653500000000, -0.0000377300000000, -0.0028863500000000 ] - [ -0.0000653500000000, -0.0000377300000000, -0.0028863500000000 ] - [ 0.0000000000000000, -0.0001306600000000, -0.0008741100000000 ] - [ 0.0001131500000000, 0.0000653300000000, -0.0008741100000000 ] - [ 0.0000000000000000, 0.0005010000000000, -0.0007713500000000 ] - [ -0.0001131500000000, 0.0000653300000000, -0.0008741100000000 ] - [ 0.0000000000000000, 0.0002531200000000, 0.0049737700000000 ] - [ -0.0000332600000000, 0.0000192000000000, -0.0004837900000000 ] - [ 0.0000332600000000, 0.0000192000000000, -0.0004837900000000 ] - [ 0.0002192100000000, -0.0001265600000000, 0.0049737700000000 ] - [ -0.0002192100000000, -0.0001265600000000, 0.0049737700000000 ] - [ 0.0000000000000000, -0.0000424200000000, -0.0004627700000000 ] - [ 0.0000367400000000, 0.0000212100000000, -0.0004627700000000 ] - [ 0.0000000000000000, -0.0000384000000000, -0.0004837900000000 ] - [ -0.0000367400000000, 0.0000212100000000, -0.0004627700000000 ] - [ 0.0002033100000000, -0.0001173800000000, 0.0049847700000000 ] - [ 0.0000000000000000, 0.0002412300000000, -0.0004666000000000 ] - [ -0.0002033100000000, -0.0001173800000000, 0.0049847700000000 ] - [ 0.0000000000000000, 0.0002347700000000, 0.0049847700000000 ] - [ 0.0002539900000000, 0.0001466400000000, -0.0004900000000000 ] - [ -0.0002539900000000, 0.0001466400000000, -0.0004900000000000 ] - [ -0.0002089100000000, -0.0001206100000000, -0.0004666000000000 ] - [ 0.0002089100000000, -0.0001206100000000, -0.0004666000000000 ] - [ 0.0000000000000000, -0.0002932800000000, -0.0004900000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012593900000000 ] - [ -0.0001416000000000, -0.0002089200000000, 0.0010581200000000 ] - [ 0.0001416000000000, -0.0002089200000000, 0.0010581200000000 ] - [ 0.0002517300000000, -0.0000181700000000, 0.0010581200000000 ] - [ -0.0002517300000000, -0.0000181700000000, 0.0010581200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009593700000000 ] - [ 0.0001101300000000, 0.0002270900000000, 0.0010581200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009584000000000 ] - [ -0.0001101300000000, 0.0002270900000000, 0.0010581200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0706779100000000 ] - [ -0.0000582200000000, 0.0052850900000000, -0.0133157400000000 ] - [ 0.0000582200000000, 0.0052850900000000, -0.0133157400000000 ] - [ -0.0045479100000000, -0.0026929600000000, -0.0133157400000000 ] - [ 0.0045479100000000, -0.0026929600000000, -0.0133157400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044975000000000 ] - [ -0.0046061300000000, -0.0025921200000000, -0.0133157400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045007100000000 ] - [ 0.0046061300000000, -0.0025921200000000, -0.0133157400000000 ] - [ 0.0000000000000000, -0.0013749900000000, 0.0033725900000000 ] - [ 0.0011279500000000, -0.0006512200000000, 0.0030138100000000 ] - [ -0.0011279500000000, -0.0006512200000000, 0.0030138100000000 ] - [ -0.0011907800000000, 0.0006875000000000, 0.0033725900000000 ] - [ 0.0011907800000000, 0.0006875000000000, 0.0033725900000000 ] - [ 0.0000000000000000, 0.0002305100000000, 0.0020280500000000 ] - [ -0.0001996300000000, -0.0001152500000000, 0.0020280500000000 ] - [ 0.0000000000000000, 0.0013024500000000, 0.0030138100000000 ] - [ 0.0001996300000000, -0.0001152500000000, 0.0020280500000000 ] - [ -0.0011833500000000, 0.0006832000000000, 0.0033727000000000 ] - [ 0.0000000000000000, 0.0002239300000000, 0.0020333400000000 ] - [ 0.0011833500000000, 0.0006832000000000, 0.0033727000000000 ] - [ 0.0000000000000000, -0.0013664100000000, 0.0033727000000000 ] - [ -0.0011224300000000, -0.0006480400000000, 0.0030101800000000 ] - [ 0.0011224300000000, -0.0006480400000000, 0.0030101800000000 ] - [ -0.0001939300000000, -0.0001119700000000, 0.0020333400000000 ] - [ 0.0001939300000000, -0.0001119700000000, 0.0020333400000000 ] - [ 0.0000000000000000, 0.0012960700000000, 0.0030101800000000 ]