# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21e164e4-d499-4021-b614-9d08a35b569b/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 LiCuF2 / R-3m (166) / materials id 753098](https://mdr.nims.go.jp/datasets/c455a593-9ca3-487d-8a18-e99be2133011) ## 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: - [ 1.429938346666668, 0.825575286666666, 5.799677856666660 ] # a - [ -1.429938343333332, 0.825575286666666, 5.799677856666660 ] # b - [ -0.000000003333332, -1.651150573333334, 5.799677856666660 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: F # 3 coordinates: [ 0.895172280000000, 0.895172270000001, 0.895172280000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.104827720000000, 0.104827720000000, 0.104827720000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.349665425609662, 0.201879427322519, 0.057474456611443 ] # a* - [ -0.349665425609662, 0.201879428734324, 0.057474456611443 ] # b* - [ 0.000000000000000, -0.403758856056843, 0.057474456611443 ] # c*unit_cell: lattice: - [ 2.859876690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.429938340000000, 2.476725860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.399033570000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.228505610000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104827720000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.561838950000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.438161050000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895172280000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.771494390000000 ] mass: 18.998403 reduced_to: 8supercell: lattice: - [ 8.579630070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.289815020000001, 7.430177580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.399033570000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 28 - symbol: F # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.228505610000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.104827720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.561838950000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.438161050000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.895172280000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.771494390000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.771494390000000 ] mass: 18.998403 reduced_to: 64born_effective_charge:- # 1 (Li) - [ 1.069108460000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.069108460000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.375895330000000 ]- # 2 (Cu) - [ 0.805811660000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.805811670000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.428772620000000 ]- # 3 (F) - [ -0.937460060000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937460060000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.402333970000000 ]- # 4 (F) - [ -0.937460060000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937460060000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.402333970000000 ]dielectric_constant: - [ 4.805770350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.805770350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.938362980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0434600200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0071441700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0070489200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001718400000000, -0.0039953000000000, -0.0006721200000000 ] - [ 0.0001528200000000, 0.0040097000000000, 0.0006734000000000 ] - [ 0.0009534600000000, 0.0000032700000000, -0.0000014000000000 ] - [ 0.0001528200000000, -0.0040097000000000, -0.0006734000000000 ] - [ 0.0009534600000000, -0.0000032700000000, 0.0000014000000000 ] - [ 0.0001718400000000, 0.0039953000000000, 0.0006721200000000 ] - [ -0.0001550600000000, 0.0000007200000000, -0.0000011900000000 ] - [ 0.0000769300000000, -0.0000226500000000, 0.0000685800000000 ] - [ 0.0000771300000000, 0.0000219500000000, -0.0000709100000000 ] - [ -0.0000339200000000, -0.0000699100000000, -0.0000790700000000 ] - [ -0.0000352000000000, 0.0000699600000000, 0.0000766700000000 ] - [ 0.0000679000000000, 0.0000000300000000, -0.0000010000000000 ] - [ -0.0000206300000000, -0.0000510000000000, -0.0000118600000000 ] - [ 0.0000388700000000, -0.0000000900000000, -0.0000012800000000 ] - [ -0.0000199800000000, 0.0000501500000000, 0.0000097900000000 ] - [ -0.0000352000000000, -0.0000699600000000, -0.0000766700000000 ] - [ 0.0000679000000000, -0.0000000300000000, 0.0000010000000000 ] - [ -0.0000339200000000, 0.0000699100000000, 0.0000790700000000 ] - [ -0.0001550600000000, -0.0000007200000000, 0.0000011900000000 ] - [ 0.0000769300000000, 0.0000226500000000, -0.0000685800000000 ] - [ 0.0000771300000000, -0.0000219500000000, 0.0000709100000000 ] - [ -0.0000199800000000, -0.0000501500000000, -0.0000097900000000 ] - [ -0.0000206300000000, 0.0000510000000000, 0.0000118600000000 ] - [ 0.0000388700000000, 0.0000000900000000, 0.0000012800000000 ] - [ -0.0001862300000000, -0.0000005900000000, 0.0000137000000000 ] - [ 0.0000921000000000, -0.0001226100000000, -0.0009546500000000 ] - [ 0.0000912100000000, 0.0001238700000000, 0.0009476800000000 ] - [ -0.0001422400000000, -0.0000262300000000, 0.0047429800000000 ] - [ -0.0001368000000000, 0.0000280600000000, -0.0047455700000000 ] - [ 0.0002983400000000, 0.0000004300000000, -0.0000031700000000 ] - [ 0.0000626400000000, -0.0001361600000000, 0.0002286400000000 ] - [ -0.0001209900000000, -0.0000000100000000, 0.0000013000000000 ] - [ 0.0000639700000000, 0.0001354700000000, -0.0002289400000000 ] - [ -0.0001368000000000, -0.0000280600000000, 0.0047455700000000 ] - [ 0.0002983400000000, -0.0000004300000000, 0.0000031700000000 ] - [ -0.0001422400000000, 0.0000262300000000, -0.0047429800000000 ] - [ -0.0001862300000000, 0.0000005900000000, -0.0000137000000000 ] - [ 0.0000921000000000, 0.0001226100000000, 0.0009546500000000 ] - [ 0.0000912100000000, -0.0001238700000000, -0.0009476800000000 ] - [ 0.0000639700000000, -0.0001354700000000, 0.0002289400000000 ] - [ 0.0000626400000000, 0.0001361600000000, -0.0002286400000000 ] - [ -0.0001209900000000, 0.0000000100000000, -0.0000013000000000 ] - [ 0.0000009900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000012000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000029500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000018000000000, 0.0000023400000000, 0.0000114400000000 ] - [ 0.0000010800000000, 0.0000011000000000, -0.0000116000000000 ] - [ -0.0000009700000000, -0.0000000900000000, 0.0000005000000000 ] - [ 0.0000010800000000, -0.0000011000000000, 0.0000116000000000 ] - [ -0.0000009700000000, 0.0000000900000000, -0.0000005000000000 ] - [ -0.0000018000000000, -0.0000023400000000, -0.0000114400000000 ] - [ 0.0070541800000000, -0.0020210200000000, -0.0014309100000000 ] - [ -0.0016782900000000, 0.0000013200000000, 0.0001981000000000 ] - [ 0.0066939200000000, 0.0018011800000000, 0.0021338700000000 ] - [ 0.0035650000000000, -0.0000315900000000, 0.0002018000000000 ] - [ -0.0011712000000000, -0.0010569100000000, -0.0011935900000000 ] - [ -0.0011667800000000, 0.0010438900000000, 0.0015969000000000 ] - [ -0.0003122300000000, 0.0007905000000000, 0.0001503500000000 ] - [ -0.0003105300000000, -0.0007881000000000, 0.0002638200000000 ] - [ 0.0006502300000000, -0.0000038300000000, 0.0002071600000000 ] - [ 0.0035650000000000, 0.0000315900000000, -0.0002018000000000 ] - [ -0.0011712000000000, 0.0010569100000000, 0.0011935900000000 ] - [ -0.0011667800000000, -0.0010438900000000, -0.0015969000000000 ] - [ 0.0066939200000000, -0.0018011800000000, -0.0021338700000000 ] - [ 0.0070541800000000, 0.0020210200000000, 0.0014309100000000 ] - [ -0.0016782900000000, -0.0000013200000000, -0.0001981000000000 ] - [ -0.0003105300000000, 0.0007881000000000, -0.0002638200000000 ] - [ 0.0006502300000000, 0.0000038300000000, -0.0002071600000000 ] - [ -0.0003122300000000, -0.0007905000000000, -0.0001503500000000 ] - [ 0.0000388500000000, -0.0000012900000000, 0.0001979500000000 ] - [ -0.0000193300000000, -0.0000045700000000, 0.0001655000000000 ] - [ -0.0000205900000000, 0.0000026000000000, 0.0002462600000000 ] - [ 0.0000052300000000, 0.0000142400000000, 0.0002187000000000 ] - [ 0.0000062800000000, -0.0000136700000000, 0.0002032600000000 ] - [ -0.0000134300000000, -0.0000005800000000, 0.0002056100000000 ] - [ 0.0000083400000000, 0.0000156400000000, 0.0001681600000000 ] - [ -0.0000180800000000, -0.0000012500000000, 0.0002066100000000 ] - [ 0.0000077400000000, -0.0000188000000000, 0.0002532800000000 ] - [ 0.0001037100000000, -0.0000351100000000, -0.0003492200000000 ] - [ -0.0001593000000000, 0.0000007000000000, -0.0002039000000000 ] - [ 0.0001029600000000, 0.0000359400000000, -0.0000691700000000 ] - [ 0.0000417600000000, 0.0000014300000000, -0.0002096600000000 ] - [ -0.0000311000000000, -0.0000577000000000, -0.0002567800000000 ] - [ -0.0000329300000000, 0.0000596300000000, -0.0001604900000000 ] - [ -0.0000365500000000, 0.0000723500000000, -0.0002717200000000 ] - [ -0.0000371400000000, -0.0000695000000000, -0.0001430900000000 ] - [ 0.0000698600000000, 0.0000003700000000, -0.0002036700000000 ] - [ 0.0000417600000000, -0.0000014300000000, 0.0002096600000000 ] - [ -0.0000311000000000, 0.0000577000000000, 0.0002567800000000 ] - [ -0.0000329300000000, -0.0000596300000000, 0.0001604900000000 ] - [ 0.0001029600000000, -0.0000359400000000, 0.0000691700000000 ] - [ 0.0001037100000000, 0.0000351100000000, 0.0003492200000000 ] - [ -0.0001593000000000, -0.0000007000000000, 0.0002039000000000 ] - [ -0.0000371400000000, 0.0000695000000000, 0.0001430900000000 ] - [ 0.0000698600000000, -0.0000003700000000, 0.0002036700000000 ] - [ -0.0000365500000000, -0.0000723500000000, 0.0002717200000000 ] - [ 0.0000388500000000, 0.0000012900000000, -0.0001979500000000 ] - [ -0.0000193300000000, 0.0000045700000000, -0.0001655000000000 ] - [ -0.0000205900000000, -0.0000026000000000, -0.0002462600000000 ] - [ 0.0000077400000000, 0.0000188000000000, -0.0002532800000000 ] - [ 0.0000083400000000, -0.0000156400000000, -0.0001681600000000 ] - [ -0.0000180800000000, 0.0000012500000000, -0.0002066100000000 ] - [ 0.0000062800000000, 0.0000136700000000, -0.0002032600000000 ] - [ -0.0000134300000000, 0.0000005800000000, -0.0002056100000000 ] - [ 0.0000052300000000, -0.0000142400000000, -0.0002187000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0344191300000000 ] - [ -0.0000124200000000, 0.0007771400000000, -0.0046551700000000 ] - [ 0.0000124200000000, 0.0007771400000000, -0.0046551700000000 ] - [ -0.0006668100000000, -0.0003993300000000, -0.0046551700000000 ] - [ 0.0006668100000000, -0.0003993300000000, -0.0046551700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026023500000000 ] - [ -0.0006792300000000, -0.0003778100000000, -0.0046551700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026028400000000 ] - [ 0.0006792300000000, -0.0003778100000000, -0.0046551700000000 ] - [ 0.0000000000000000, -0.0000908900000000, 0.0011064700000000 ] - [ 0.0000701300000000, -0.0000404900000000, 0.0010648600000000 ] - [ -0.0000701300000000, -0.0000404900000000, 0.0010648600000000 ] - [ -0.0000787100000000, 0.0000454500000000, 0.0011064700000000 ] - [ 0.0000787100000000, 0.0000454500000000, 0.0011064700000000 ] - [ 0.0000000000000000, 0.0000126000000000, 0.0009958800000000 ] - [ -0.0000109100000000, -0.0000063000000000, 0.0009958800000000 ] - [ 0.0000000000000000, 0.0000809800000000, 0.0010648600000000 ] - [ 0.0000109100000000, -0.0000063000000000, 0.0009958800000000 ] - [ -0.0000776700000000, 0.0000448400000000, 0.0011075400000000 ] - [ 0.0000000000000000, 0.0000127800000000, 0.0009978500000000 ] - [ 0.0000776700000000, 0.0000448400000000, 0.0011075400000000 ] - [ 0.0000000000000000, -0.0000896900000000, 0.0011075400000000 ] - [ -0.0000696000000000, -0.0000401800000000, 0.0010665300000000 ] - [ 0.0000696000000000, -0.0000401800000000, 0.0010665300000000 ] - [ -0.0000110700000000, -0.0000063900000000, 0.0009978500000000 ] - [ 0.0000110700000000, -0.0000063900000000, 0.0009978500000000 ] - [ 0.0000000000000000, 0.0000803600000000, 0.0010665300000000 ] - [ 0.0000000000000000, 0.0009784200000000, 0.0040670600000000 ] - [ -0.0002016100000000, 0.0001164000000000, -0.0000676600000000 ] - [ 0.0002016100000000, 0.0001164000000000, -0.0000676600000000 ] - [ 0.0008473400000000, -0.0004892100000000, 0.0040670600000000 ] - [ -0.0008473400000000, -0.0004892100000000, 0.0040670600000000 ] - [ 0.0000000000000000, 0.0000081000000000, -0.0001097800000000 ] - [ -0.0000070100000000, -0.0000040500000000, -0.0001097800000000 ] - [ 0.0000000000000000, -0.0002328000000000, -0.0000676600000000 ] - [ 0.0000070100000000, -0.0000040500000000, -0.0001097800000000 ] - [ 0.0008658200000000, -0.0004998800000000, 0.0040747600000000 ] - [ 0.0000000000000000, 0.0000066500000000, -0.0001134400000000 ] - [ -0.0008658200000000, -0.0004998800000000, 0.0040747600000000 ] - [ 0.0000000000000000, 0.0009997600000000, 0.0040747600000000 ] - [ 0.0002006900000000, 0.0001158700000000, -0.0000733400000000 ] - [ -0.0002006900000000, 0.0001158700000000, -0.0000733400000000 ] - [ -0.0000057600000000, -0.0000033200000000, -0.0001134400000000 ] - [ 0.0000057600000000, -0.0000033200000000, -0.0001134400000000 ] - [ 0.0000000000000000, -0.0002317400000000, -0.0000733400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011253100000000 ] - [ -0.0000007000000000, -0.0000010000000000, 0.0010933700000000 ] - [ 0.0000007000000000, -0.0000010000000000, 0.0010933700000000 ] - [ 0.0000012100000000, -0.0000001000000000, 0.0010933700000000 ] - [ -0.0000012100000000, -0.0000001000000000, 0.0010933700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010723500000000 ] - [ 0.0000005200000000, 0.0000011000000000, 0.0010933700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010706100000000 ] - [ -0.0000005200000000, 0.0000011000000000, 0.0010933700000000 ] - [ 0.0024114400000000, -0.0013922400000000, 0.0048817000000000 ] - [ 0.0000000000000000, -0.0000408100000000, 0.0022531900000000 ] - [ -0.0024114400000000, -0.0013922400000000, 0.0048817000000000 ] - [ 0.0000000000000000, 0.0027844900000000, 0.0048817000000000 ] - [ -0.0006059300000000, -0.0003498300000000, 0.0024933200000000 ] - [ 0.0006059300000000, -0.0003498300000000, 0.0024933200000000 ] - [ 0.0000353400000000, 0.0000204000000000, 0.0022531900000000 ] - [ -0.0000353400000000, 0.0000204000000000, 0.0022531900000000 ] - [ 0.0000000000000000, 0.0006996700000000, 0.0024933200000000 ] - [ 0.0000000000000000, 0.0025373500000000, 0.0043112700000000 ] - [ 0.0006090100000000, -0.0003516100000000, 0.0020723800000000 ] - [ -0.0006090100000000, -0.0003516100000000, 0.0020723800000000 ] - [ 0.0021974100000000, -0.0012686800000000, 0.0043112700000000 ] - [ -0.0021974100000000, -0.0012686800000000, 0.0043112700000000 ] - [ 0.0000000000000000, -0.0000396000000000, 0.0018334600000000 ] - [ 0.0000342900000000, 0.0000198000000000, 0.0018334600000000 ] - [ 0.0000000000000000, 0.0007032200000000, 0.0020723800000000 ] - [ -0.0000342900000000, 0.0000198000000000, 0.0018334600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009153000000000 ] - [ -0.0000187900000000, -0.0000097900000000, -0.0008609800000000 ] - [ 0.0000187900000000, -0.0000097900000000, -0.0008609800000000 ] - [ 0.0000178700000000, -0.0000113800000000, -0.0008609800000000 ] - [ -0.0000178700000000, -0.0000113800000000, -0.0008609800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008297600000000 ] - [ -0.0000009200000000, 0.0000211700000000, -0.0008609800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008440900000000 ] - [ 0.0000009200000000, 0.0000211700000000, -0.0008609800000000 ] - [ -0.0000910300000000, 0.0000525600000000, -0.0013165400000000 ] - [ 0.0000000000000000, -0.0000026300000000, -0.0012483400000000 ] - [ 0.0000910300000000, 0.0000525600000000, -0.0013165400000000 ] - [ 0.0000000000000000, -0.0001051100000000, -0.0013165400000000 ] - [ -0.0000870400000000, -0.0000502500000000, -0.0012080700000000 ] - [ 0.0000870400000000, -0.0000502500000000, -0.0012080700000000 ] - [ 0.0000022700000000, 0.0000013100000000, -0.0012483400000000 ] - [ -0.0000022700000000, 0.0000013100000000, -0.0012483400000000 ] - [ 0.0000000000000000, 0.0001005100000000, -0.0012080700000000 ] - [ 0.0000000000000000, -0.0001051700000000, -0.0008978100000000 ] - [ 0.0000879900000000, -0.0000508000000000, -0.0007937900000000 ] - [ -0.0000879900000000, -0.0000508000000000, -0.0007937900000000 ] - [ -0.0000910800000000, 0.0000525900000000, -0.0008978100000000 ] - [ 0.0000910800000000, 0.0000525900000000, -0.0008978100000000 ] - [ 0.0000000000000000, -0.0000016300000000, -0.0008333200000000 ] - [ 0.0000014100000000, 0.0000008200000000, -0.0008333200000000 ] - [ 0.0000000000000000, 0.0001016000000000, -0.0007937900000000 ] - [ -0.0000014100000000, 0.0000008200000000, -0.0008333200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013352000000000 ] - [ 0.0000192000000000, -0.0000092800000000, -0.0012807500000000 ] - [ -0.0000192000000000, -0.0000092800000000, -0.0012807500000000 ] - [ -0.0000015700000000, 0.0000212700000000, -0.0012807500000000 ] - [ 0.0000015700000000, 0.0000212700000000, -0.0012807500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012532200000000 ] - [ 0.0000176300000000, -0.0000119900000000, -0.0012807500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012378300000000 ] - [ -0.0000176300000000, -0.0000119900000000, -0.0012807500000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001852100000000, -0.0000254200000000, -0.0000117700000000 ] - [ 0.0000902200000000, 0.0001239100000000, 0.0002050700000000 ] - [ 0.0000976100000000, -0.0001226500000000, -0.0001975200000000 ] - [ 0.0000644700000000, -0.0001370000000000, -0.0000028500000000 ] - [ 0.0000660600000000, 0.0001356400000000, 0.0000085100000000 ] - [ -0.0001202500000000, 0.0000051200000000, 0.0000020600000000 ] - [ -0.0001623000000000, -0.0000180900000000, 0.0008520300000000 ] - [ 0.0003006100000000, -0.0000018100000000, 0.0000067400000000 ] - [ -0.0001125700000000, 0.0000356300000000, -0.0008617700000000 ] - [ 0.0000023500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000005600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000002000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000014300000000, 0.0000004000000000, 0.0000010100000000 ] - [ 0.0000011900000000, -0.0000008600000000, -0.0000011100000000 ] - [ 0.0000004000000000, 0.0000000700000000, 0.0000000500000000 ] - [ 0.0000011900000000, 0.0000008600000000, 0.0000011100000000 ] - [ 0.0000004000000000, -0.0000000700000000, -0.0000000500000000 ] - [ 0.0000014300000000, -0.0000004000000000, -0.0000010100000000 ] - [ -0.0001623000000000, 0.0000180900000000, -0.0008520300000000 ] - [ 0.0003006100000000, 0.0000018100000000, -0.0000067400000000 ] - [ -0.0001125700000000, -0.0000356300000000, 0.0008617700000000 ] - [ -0.0001202500000000, -0.0000051200000000, -0.0000020600000000 ] - [ 0.0000644700000000, 0.0001370000000000, 0.0000028500000000 ] - [ 0.0000660600000000, -0.0001356400000000, -0.0000085100000000 ] - [ 0.0000902200000000, -0.0001239100000000, -0.0002050700000000 ] - [ 0.0000976100000000, 0.0001226500000000, 0.0001975200000000 ] - [ -0.0001852100000000, 0.0000254200000000, 0.0000117700000000 ] - [ -0.0209940300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005318600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007083400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003415700000000, 0.0005878600000000, 0.0000221100000000 ] - [ 0.0003659000000000, -0.0005539800000000, -0.0000227800000000 ] - [ 0.0004873700000000, 0.0000030000000000, 0.0000001000000000 ] - [ 0.0003659000000000, 0.0005539800000000, 0.0000227800000000 ] - [ 0.0004873700000000, -0.0000030000000000, -0.0000001000000000 ] - [ 0.0003415700000000, -0.0005878600000000, -0.0000221100000000 ] - [ 0.0000171500000000, 0.0000101500000000, -0.0000227100000000 ] - [ -0.0000014100000000, -0.0000002500000000, 0.0000019400000000 ] - [ 0.0000159800000000, -0.0000092800000000, 0.0000170800000000 ] - [ 0.0000041200000000, -0.0000000400000000, 0.0000007100000000 ] - [ 0.0000004300000000, -0.0000017800000000, 0.0000028000000000 ] - [ 0.0000008800000000, 0.0000008900000000, -0.0000005300000000 ] - [ 0.0000009500000000, 0.0000024200000000, 0.0000258400000000 ] - [ 0.0000000700000000, -0.0000016400000000, -0.0000233600000000 ] - [ 0.0000000900000000, -0.0000002200000000, -0.0000033700000000 ] - [ 0.0000000900000000, 0.0000002200000000, 0.0000033700000000 ] - [ 0.0000009500000000, -0.0000024200000000, -0.0000258400000000 ] - [ 0.0000000700000000, 0.0000016400000000, 0.0000233600000000 ] - [ 0.0000004300000000, 0.0000017800000000, -0.0000028000000000 ] - [ 0.0000008800000000, -0.0000008900000000, 0.0000005300000000 ] - [ 0.0000041200000000, 0.0000000400000000, -0.0000007100000000 ] - [ 0.0000171500000000, -0.0000101500000000, 0.0000227100000000 ] - [ -0.0000014100000000, 0.0000002500000000, -0.0000019400000000 ] - [ 0.0000159800000000, 0.0000092800000000, -0.0000170800000000 ] - [ 0.0001665200000000, 0.0000988800000000, 0.0004287900000000 ] - [ -0.0000577900000000, -0.0000014900000000, 0.0002102200000000 ] - [ 0.0001519000000000, -0.0000940600000000, 0.0000045200000000 ] - [ 0.0000141100000000, 0.0000016900000000, 0.0002135800000000 ] - [ -0.0000096400000000, -0.0000290500000000, 0.0001884000000000 ] - [ -0.0000104200000000, 0.0000264200000000, 0.0002220900000000 ] - [ -0.0000115700000000, 0.0000148400000000, 0.0001266900000000 ] - [ -0.0000164800000000, -0.0000170000000000, 0.0002845400000000 ] - [ -0.0000073300000000, -0.0000087400000000, 0.0002222300000000 ] - [ 0.0080213400000000, 0.0000048600000000, -0.0003276800000000 ] - [ 0.0006909000000000, 0.0000225000000000, 0.0013922400000000 ] - [ 0.0006673900000000, -0.0000192900000000, -0.0018104100000000 ] - [ 0.0001449700000000, -0.0002839500000000, -0.0010113700000000 ] - [ 0.0001516000000000, 0.0002949500000000, 0.0005636500000000 ] - [ -0.0001767800000000, -0.0000015500000000, -0.0002092800000000 ] - [ 0.0001478300000000, -0.0003297600000000, 0.0005795700000000 ] - [ -0.0001727800000000, 0.0000037800000000, -0.0002090100000000 ] - [ 0.0001423400000000, 0.0003211800000000, -0.0010277300000000 ] - [ 0.0000007000000000, -0.0000009400000000, 0.0002109300000000 ] - [ 0.0000018700000000, -0.0000001000000000, 0.0002078600000000 ] - [ 0.0000013600000000, -0.0000021700000000, 0.0002089000000000 ] - [ 0.0000016100000000, -0.0000015200000000, 0.0002003400000000 ] - [ 0.0000015400000000, 0.0000000100000000, 0.0002154800000000 ] - [ -0.0000002000000000, -0.0000013800000000, 0.0002149300000000 ] - [ -0.0000020000000000, 0.0000013300000000, 0.0002086300000000 ] - [ 0.0000028700000000, -0.0000008000000000, 0.0002150700000000 ] - [ -0.0000030300000000, -0.0000026100000000, 0.0002069600000000 ] - [ -0.0000020000000000, -0.0000013300000000, -0.0002086300000000 ] - [ 0.0000028700000000, 0.0000008000000000, -0.0002150700000000 ] - [ -0.0000030300000000, 0.0000026100000000, -0.0002069600000000 ] - [ -0.0000002000000000, 0.0000013800000000, -0.0002149300000000 ] - [ 0.0000016100000000, 0.0000015200000000, -0.0002003400000000 ] - [ 0.0000015400000000, -0.0000000100000000, -0.0002154800000000 ] - [ 0.0000018700000000, 0.0000001000000000, -0.0002078600000000 ] - [ 0.0000013600000000, 0.0000021700000000, -0.0002089000000000 ] - [ 0.0000007000000000, 0.0000009400000000, -0.0002109300000000 ] - [ 0.0080213400000000, -0.0000048600000000, 0.0003276800000000 ] - [ 0.0006909000000000, -0.0000225000000000, -0.0013922400000000 ] - [ 0.0006673900000000, 0.0000192900000000, 0.0018104100000000 ] - [ 0.0001423400000000, -0.0003211800000000, 0.0010277300000000 ] - [ 0.0001478300000000, 0.0003297600000000, -0.0005795700000000 ] - [ -0.0001727800000000, -0.0000037800000000, 0.0002090100000000 ] - [ 0.0001516000000000, -0.0002949500000000, -0.0005636500000000 ] - [ -0.0001767800000000, 0.0000015500000000, 0.0002092800000000 ] - [ 0.0001449700000000, 0.0002839500000000, 0.0010113700000000 ] - [ -0.0000073300000000, 0.0000087400000000, -0.0002222300000000 ] - [ -0.0000115700000000, -0.0000148400000000, -0.0001266900000000 ] - [ -0.0000164800000000, 0.0000170000000000, -0.0002845400000000 ] - [ -0.0000096400000000, 0.0000290500000000, -0.0001884000000000 ] - [ -0.0000104200000000, -0.0000264200000000, -0.0002220900000000 ] - [ 0.0000141100000000, -0.0000016900000000, -0.0002135800000000 ] - [ 0.0001665200000000, -0.0000988800000000, -0.0004287900000000 ] - [ -0.0000577900000000, 0.0000014900000000, -0.0002102200000000 ] - [ 0.0001519000000000, 0.0000940600000000, -0.0000045200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0055038300000000, 0.0040873200000000 ] - [ 0.0009553400000000, 0.0005515700000000, -0.0000804100000000 ] - [ -0.0009553400000000, 0.0005515700000000, -0.0000804100000000 ] - [ 0.0002292600000000, 0.0001323700000000, -0.0001211300000000 ] - [ -0.0002292600000000, 0.0001323700000000, -0.0001211300000000 ] - [ 0.0000000000000000, -0.0011031400000000, -0.0000804100000000 ] - [ 0.0047664500000000, -0.0027519100000000, 0.0040873200000000 ] - [ 0.0000000000000000, -0.0002647300000000, -0.0001211300000000 ] - [ -0.0047664500000000, -0.0027519100000000, 0.0040873200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011192200000000 ] - [ 0.0000001400000000, -0.0000137300000000, 0.0010869200000000 ] - [ -0.0000001400000000, -0.0000137300000000, 0.0010869200000000 ] - [ 0.0000118200000000, 0.0000069900000000, 0.0010869200000000 ] - [ -0.0000118200000000, 0.0000069900000000, 0.0010869200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010666800000000 ] - [ 0.0000119600000000, 0.0000067400000000, 0.0010869200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010658900000000 ] - [ -0.0000119600000000, 0.0000067400000000, 0.0010869200000000 ] - [ -0.0047235800000000, -0.0027271600000000, 0.0040434100000000 ] - [ 0.0000000000000000, -0.0002629300000000, -0.0001125900000000 ] - [ 0.0047235800000000, -0.0027271600000000, 0.0040434100000000 ] - [ 0.0000000000000000, -0.0010949700000000, -0.0000715800000000 ] - [ -0.0002277100000000, 0.0001314700000000, -0.0001125900000000 ] - [ 0.0002277100000000, 0.0001314700000000, -0.0001125900000000 ] - [ -0.0009482700000000, 0.0005474900000000, -0.0000715800000000 ] - [ 0.0009482700000000, 0.0005474900000000, -0.0000715800000000 ] - [ 0.0000000000000000, 0.0054543200000000, 0.0040434100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2845265400000000 ] - [ 0.0000075400000000, -0.0000265900000000, -0.0043277200000000 ] - [ -0.0000075400000000, -0.0000265900000000, -0.0043277200000000 ] - [ 0.0000192500000000, 0.0000198300000000, -0.0043277200000000 ] - [ -0.0000192500000000, 0.0000198300000000, -0.0043277200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018523700000000 ] - [ 0.0000268000000000, 0.0000067600000000, -0.0043277200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018514200000000 ] - [ -0.0000268000000000, 0.0000067600000000, -0.0043277200000000 ] - [ -0.0000197800000000, -0.0000114200000000, 0.0017042100000000 ] - [ 0.0000000000000000, 0.0000011900000000, 0.0008097100000000 ] - [ 0.0000197800000000, -0.0000114200000000, 0.0017042100000000 ] - [ 0.0000000000000000, 0.0000305300000000, 0.0009181300000000 ] - [ 0.0000010300000000, -0.0000006000000000, 0.0008097100000000 ] - [ -0.0000010300000000, -0.0000006000000000, 0.0008097100000000 ] - [ 0.0000264400000000, -0.0000152700000000, 0.0009181300000000 ] - [ -0.0000264400000000, -0.0000152700000000, 0.0009181300000000 ] - [ 0.0000000000000000, 0.0000228500000000, 0.0017042100000000 ] - [ 0.0000000000000000, 0.0000202000000000, 0.0017007000000000 ] - [ -0.0000254200000000, -0.0000146800000000, 0.0009202200000000 ] - [ 0.0000254200000000, -0.0000146800000000, 0.0009202200000000 ] - [ -0.0000028000000000, -0.0000016200000000, 0.0008124600000000 ] - [ 0.0000028000000000, -0.0000016200000000, 0.0008124600000000 ] - [ 0.0000000000000000, 0.0000293500000000, 0.0009202200000000 ] - [ 0.0000174900000000, -0.0000101000000000, 0.0017007000000000 ] - [ 0.0000000000000000, 0.0000032400000000, 0.0008124600000000 ] - [ -0.0000174900000000, -0.0000101000000000, 0.0017007000000000 ] - [ -0.0011149500000000, -0.0006437200000000, -0.0024873800000000 ] - [ 0.0000000000000000, -0.0000621900000000, -0.0000246700000000 ] - [ 0.0011149500000000, -0.0006437200000000, -0.0024873800000000 ] - [ 0.0000000000000000, -0.0004619000000000, -0.0002549600000000 ] - [ -0.0000538600000000, 0.0000311000000000, -0.0000246700000000 ] - [ 0.0000538600000000, 0.0000311000000000, -0.0000246700000000 ] - [ -0.0004000200000000, 0.0002309500000000, -0.0002549600000000 ] - [ 0.0004000200000000, 0.0002309500000000, -0.0002549600000000 ] - [ 0.0000000000000000, 0.0012874400000000, -0.0024873800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1373333200000000 ] - [ -0.0014658400000000, -0.0000216000000000, 0.0022904000000000 ] - [ 0.0014658400000000, -0.0000216000000000, 0.0022904000000000 ] - [ 0.0007516300000000, -0.0012586600000000, 0.0022904000000000 ] - [ -0.0007516300000000, -0.0012586600000000, 0.0022904000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009656800000000 ] - [ -0.0007142200000000, 0.0012802600000000, 0.0022904000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009483300000000 ] - [ 0.0007142200000000, 0.0012802600000000, 0.0022904000000000 ] - [ 0.0000000000000000, -0.0000012100000000, -0.0009136900000000 ] - [ 0.0000101800000000, 0.0000058800000000, -0.0008843300000000 ] - [ -0.0000101800000000, 0.0000058800000000, -0.0008843300000000 ] - [ 0.0000003900000000, 0.0000002200000000, -0.0008891500000000 ] - [ -0.0000003900000000, 0.0000002200000000, -0.0008891500000000 ] - [ 0.0000000000000000, -0.0000117600000000, -0.0008843300000000 ] - [ -0.0000010400000000, 0.0000006000000000, -0.0009136900000000 ] - [ 0.0000000000000000, -0.0000004500000000, -0.0008891500000000 ] - [ 0.0000010400000000, 0.0000006000000000, -0.0009136900000000 ] - [ 0.0000003800000000, 0.0000002200000000, -0.0013572500000000 ] - [ 0.0000000000000000, -0.0000010600000000, -0.0013158100000000 ] - [ -0.0000003800000000, 0.0000002200000000, -0.0013572500000000 ] - [ 0.0000000000000000, -0.0000116200000000, -0.0013228200000000 ] - [ -0.0000009100000000, 0.0000005300000000, -0.0013158100000000 ] - [ 0.0000009100000000, 0.0000005300000000, -0.0013158100000000 ] - [ -0.0000100700000000, 0.0000058100000000, -0.0013228200000000 ] - [ 0.0000100700000000, 0.0000058100000000, -0.0013228200000000 ] - [ 0.0000000000000000, -0.0000004300000000, -0.0013572500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1293515600000000 ] - [ 0.0014609000000000, -0.0000205500000000, 0.0026845400000000 ] - [ -0.0014609000000000, -0.0000205500000000, 0.0026845400000000 ] - [ -0.0007126500000000, 0.0012754500000000, 0.0026845400000000 ] - [ 0.0007126500000000, 0.0012754500000000, 0.0026845400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013595200000000 ] - [ 0.0007482500000000, -0.0012549000000000, 0.0026845400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013776900000000 ] - [ -0.0007482500000000, -0.0012549000000000, 0.0026845400000000 ] - [ 0.0000000000000000, 0.0012803200000000, -0.0029225400000000 ] - [ 0.0003983100000000, 0.0002299600000000, -0.0006985200000000 ] - [ -0.0003983100000000, 0.0002299600000000, -0.0006985200000000 ] - [ 0.0000521100000000, 0.0000300800000000, -0.0004601400000000 ] - [ -0.0000521100000000, 0.0000300800000000, -0.0004601400000000 ] - [ 0.0000000000000000, -0.0004599300000000, -0.0006985200000000 ] - [ 0.0011087900000000, -0.0006401600000000, -0.0029225400000000 ] - [ 0.0000000000000000, -0.0000601700000000, -0.0004601400000000 ] - [ -0.0011087900000000, -0.0006401600000000, -0.0029225400000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0067045700000000, -0.0017919400000000, 0.0021530300000000 ] - [ 0.0070435200000000, 0.0020307000000000, -0.0024587700000000 ] - [ -0.0016770200000000, -0.0000052200000000, 0.0000043300000000 ] - [ -0.0003102600000000, 0.0007872900000000, 0.0000350300000000 ] - [ 0.0006515200000000, 0.0000006100000000, -0.0000007300000000 ] - [ -0.0003114500000000, -0.0007914800000000, -0.0000375400000000 ] - [ 0.0035665400000000, 0.0000211500000000, 0.0000088600000000 ] - [ -0.0011681800000000, 0.0010565300000000, 0.0006110300000000 ] - [ -0.0011684600000000, -0.0010436500000000, -0.0006066500000000 ] - [ 0.0001041300000000, 0.0000370700000000, 0.0000914600000000 ] - [ 0.0001031300000000, -0.0000353700000000, -0.0000906900000000 ] - [ -0.0001585000000000, 0.0000006800000000, 0.0000003800000000 ] - [ -0.0000313700000000, 0.0000576900000000, 0.0000893800000000 ] - [ 0.0000423400000000, -0.0000008100000000, 0.0000006500000000 ] - [ -0.0000317100000000, -0.0000589300000000, -0.0000878300000000 ] - [ 0.0000703600000000, 0.0000002800000000, 0.0000011700000000 ] - [ -0.0000363700000000, 0.0000711100000000, 0.0000040200000000 ] - [ -0.0000365000000000, -0.0000705400000000, -0.0000020300000000 ] - [ 0.0000397700000000, -0.0000003500000000, 0.0000008000000000 ] - [ -0.0000193200000000, -0.0000008500000000, 0.0000205200000000 ] - [ -0.0000199300000000, 0.0000011700000000, -0.0000182300000000 ] - [ 0.0000082600000000, 0.0000125300000000, -0.0000007900000000 ] - [ 0.0000084300000000, -0.0000122900000000, 0.0000020900000000 ] - [ -0.0000171000000000, -0.0000001600000000, 0.0000009300000000 ] - [ 0.0000063500000000, 0.0000185200000000, 0.0000185100000000 ] - [ -0.0000130600000000, 0.0000003400000000, 0.0000008600000000 ] - [ 0.0000062600000000, -0.0000184500000000, -0.0000171300000000 ] - [ 0.0001574700000000, 0.0000957800000000, -0.0011123600000000 ] - [ 0.0001593300000000, -0.0000965000000000, 0.0011132400000000 ] - [ -0.0000592000000000, 0.0000001800000000, 0.0000016100000000 ] - [ -0.0000163000000000, 0.0000156600000000, -0.0003980700000000 ] - [ -0.0000084000000000, -0.0000006200000000, -0.0000018400000000 ] - [ -0.0000148000000000, -0.0000164500000000, 0.0004014800000000 ] - [ 0.0000130600000000, -0.0000000300000000, -0.0000008800000000 ] - [ -0.0000108200000000, 0.0000283300000000, 0.0000531200000000 ] - [ -0.0000112400000000, -0.0000271200000000, -0.0000529700000000 ] - [ 0.0080241100000000, 0.0000100100000000, -0.0003505400000000 ] - [ 0.0006776700000000, -0.0000177300000000, -0.0014771200000000 ] - [ 0.0006759900000000, 0.0000161300000000, 0.0014509200000000 ] - [ 0.0001499700000000, -0.0003283000000000, 0.0007459100000000 ] - [ 0.0001451800000000, 0.0003248100000000, -0.0007543300000000 ] - [ -0.0001798500000000, -0.0000006500000000, -0.0000028500000000 ] - [ 0.0001425900000000, -0.0002845200000000, -0.0007165500000000 ] - [ -0.0001750800000000, 0.0000010000000000, -0.0000026200000000 ] - [ 0.0001454000000000, 0.0002890000000000, 0.0007112100000000 ] - [ -0.0000038400000000, 0.0000013300000000, 0.0000001500000000 ] - [ -0.0000011700000000, -0.0000008200000000, 0.0000009400000000 ] - [ -0.0000012200000000, 0.0000014000000000, 0.0000004400000000 ] - [ -0.0000017100000000, -0.0000003000000000, 0.0000012400000000 ] - [ 0.0000011100000000, 0.0000014200000000, 0.0000008200000000 ] - [ -0.0000005400000000, 0.0000007300000000, 0.0000009400000000 ] - [ 0.0000000400000000, -0.0000020900000000, 0.0000005400000000 ] - [ 0.0000000800000000, -0.0000005600000000, -0.0000101600000000 ] - [ 0.0000003500000000, -0.0000010200000000, 0.0000118600000000 ] - [ -0.0416259200000000, -0.0002578500000000, 0.0008748000000000 ] - [ 0.0071166900000000, 0.0000451200000000, 0.0015115600000000 ] - [ 0.0069347600000000, -0.0000468000000000, -0.0010778000000000 ] - [ 0.0010169300000000, -0.0034074800000000, -0.0004637500000000 ] - [ 0.0010175100000000, 0.0034379900000000, 0.0008894400000000 ] - [ 0.0004134600000000, 0.0000027500000000, 0.0002248500000000 ] - [ 0.0010162700000000, -0.0035318800000000, 0.0008198800000000 ] - [ 0.0004139000000000, -0.0000029800000000, 0.0002237000000000 ] - [ 0.0010177100000000, 0.0034964700000000, -0.0003908500000000 ] - [ 0.0013499600000000, 0.0015517400000000, 0.0054270400000000 ] - [ 0.0013516500000000, -0.0015630600000000, -0.0058849800000000 ] - [ 0.0006325700000000, -0.0000002000000000, -0.0002177900000000 ] - [ 0.0006591200000000, -0.0004844000000000, 0.0007246200000000 ] - [ -0.0013460600000000, -0.0000077700000000, -0.0001986100000000 ] - [ 0.0006634500000000, 0.0004900500000000, -0.0011500700000000 ] - [ -0.0001823900000000, 0.0000032000000000, -0.0002113800000000 ] - [ 0.0000984700000000, -0.0003067700000000, -0.0002334100000000 ] - [ 0.0000992200000000, 0.0003091400000000, -0.0001850300000000 ] - [ -0.0000377700000000, 0.0000165400000000, 0.0002263900000000 ] - [ -0.0000359900000000, -0.0000178200000000, 0.0001887500000000 ] - [ 0.0000395800000000, -0.0000006100000000, 0.0002121000000000 ] - [ 0.0000087000000000, -0.0000179500000000, 0.0002039900000000 ] - [ -0.0000089800000000, -0.0000003800000000, 0.0002091500000000 ] - [ 0.0000091900000000, 0.0000171600000000, 0.0002148700000000 ] - [ -0.0000069700000000, -0.0000022800000000, 0.0002074400000000 ] - [ 0.0000100600000000, -0.0000127500000000, 0.0002471100000000 ] - [ 0.0000104700000000, 0.0000099000000000, 0.0001667600000000 ] - [ -0.0040772900000000, -0.0000016700000000, -0.0001756200000000 ] - [ 0.0001085300000000, 0.0000010700000000, -0.0000855800000000 ] - [ 0.0001085400000000, -0.0000007100000000, -0.0003355900000000 ] - [ -0.0000218600000000, -0.0000742800000000, -0.0002718400000000 ] - [ -0.0000212200000000, 0.0000779700000000, -0.0001499900000000 ] - [ 0.0000891900000000, 0.0000020000000000, -0.0002210200000000 ] - [ -0.0000231900000000, -0.0000741800000000, -0.0001355800000000 ] - [ 0.0000943000000000, 0.0000005400000000, -0.0002207300000000 ] - [ -0.0000233900000000, 0.0000755100000000, -0.0002898600000000 ] - [ -0.0000378200000000, -0.0000181400000000, 0.0002361300000000 ] - [ -0.0000365500000000, 0.0000163800000000, 0.0001798300000000 ] - [ 0.0000399900000000, -0.0000006800000000, 0.0002135300000000 ] - [ 0.0000100000000000, -0.0000128900000000, 0.0002192400000000 ] - [ -0.0000072900000000, -0.0000009100000000, 0.0002143400000000 ] - [ 0.0000108700000000, 0.0000105600000000, 0.0001964000000000 ] - [ -0.0000096900000000, -0.0000012200000000, 0.0002136500000000 ] - [ 0.0000093600000000, -0.0000184600000000, 0.0001964600000000 ] - [ 0.0000091200000000, 0.0000174000000000, 0.0002210800000000 ] - [ -0.0000043500000000, -0.0000034400000000, -0.0001979000000000 ] - [ -0.0000037200000000, 0.0000054900000000, -0.0002215900000000 ] - [ 0.0000023400000000, 0.0000008600000000, -0.0002141700000000 ] - [ -0.0000039900000000, -0.0000024000000000, -0.0002066300000000 ] - [ -0.0000001000000000, 0.0000013200000000, -0.0002119400000000 ] - [ -0.0000033100000000, 0.0000045100000000, -0.0002184800000000 ] - [ -0.0000117800000000, 0.0000001700000000, -0.0002100200000000 ] - [ 0.0000022100000000, -0.0000004900000000, -0.0002156400000000 ] - [ 0.0000014000000000, 0.0000018700000000, -0.0002040600000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0019051400000000, 0.0010999400000000, 0.0045098200000000 ] - [ 0.0019051400000000, 0.0010999400000000, 0.0045098200000000 ] - [ 0.0000000000000000, 0.0000666900000000, 0.0020388100000000 ] - [ -0.0000577600000000, -0.0000333500000000, 0.0020388100000000 ] - [ 0.0000000000000000, 0.0016129500000000, 0.0022786900000000 ] - [ 0.0000577600000000, -0.0000333500000000, 0.0020388100000000 ] - [ 0.0000000000000000, -0.0021998700000000, 0.0045098200000000 ] - [ 0.0013968600000000, -0.0008064800000000, 0.0022786900000000 ] - [ -0.0013968600000000, -0.0008064800000000, 0.0022786900000000 ] - [ 0.0001460900000000, 0.0000843400000000, -0.0011116700000000 ] - [ -0.0001460900000000, 0.0000843400000000, -0.0011116700000000 ] - [ 0.0000000000000000, 0.0000753000000000, -0.0010415100000000 ] - [ 0.0000499700000000, -0.0000288500000000, -0.0010031800000000 ] - [ 0.0000000000000000, -0.0001686900000000, -0.0011116700000000 ] - [ -0.0000499700000000, -0.0000288500000000, -0.0010031800000000 ] - [ 0.0000000000000000, 0.0000577000000000, -0.0010031800000000 ] - [ -0.0000652100000000, -0.0000376500000000, -0.0010415100000000 ] - [ 0.0000652100000000, -0.0000376500000000, -0.0010415100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011274400000000 ] - [ 0.0000433100000000, 0.0000198100000000, -0.0010724700000000 ] - [ -0.0000433100000000, 0.0000198100000000, -0.0010724700000000 ] - [ -0.0000388100000000, 0.0000276100000000, -0.0010724700000000 ] - [ 0.0000388100000000, 0.0000276100000000, -0.0010724700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010493000000000 ] - [ 0.0000045000000000, -0.0000474100000000, -0.0010724700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010374500000000 ] - [ -0.0000045000000000, -0.0000474100000000, -0.0010724700000000 ] - [ 0.0002072600000000, 0.0001196600000000, -0.0026931700000000 ] - [ -0.0002072600000000, 0.0001196600000000, -0.0026931700000000 ] - [ 0.0000000000000000, -0.0000121800000000, -0.0002381200000000 ] - [ -0.0000791100000000, 0.0000456700000000, -0.0004700700000000 ] - [ 0.0000000000000000, -0.0002393200000000, -0.0026931700000000 ] - [ 0.0000791100000000, 0.0000456700000000, -0.0004700700000000 ] - [ 0.0000000000000000, -0.0000913500000000, -0.0004700700000000 ] - [ 0.0000105500000000, 0.0000060900000000, -0.0002381200000000 ] - [ -0.0000105500000000, 0.0000060900000000, -0.0002381200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1375106900000000 ] - [ 0.0015995700000000, -0.0000083700000000, 0.0025082100000000 ] - [ -0.0015995700000000, -0.0000083700000000, 0.0025082100000000 ] - [ -0.0007925400000000, 0.0013894500000000, 0.0025082100000000 ] - [ 0.0007925400000000, 0.0013894500000000, 0.0025082100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011710200000000 ] - [ 0.0008070300000000, -0.0013810800000000, 0.0025082100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011765600000000 ] - [ -0.0008070300000000, -0.0013810800000000, 0.0025082100000000 ] - [ -0.0000009200000000, 0.0000005300000000, -0.0011363800000000 ] - [ 0.0000009200000000, 0.0000005300000000, -0.0011363800000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0010985800000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0010985800000000 ] - [ 0.0000000000000000, 0.0000018200000000, -0.0011042300000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0010985800000000 ] - [ 0.0000000000000000, -0.0000010700000000, -0.0011363800000000 ] - [ 0.0000015800000000, -0.0000009100000000, -0.0011042300000000 ] - [ -0.0000015800000000, -0.0000009100000000, -0.0011042300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1631826300000000 ] - [ -0.0013129800000000, 0.0000416300000000, -0.0045190100000000 ] - [ 0.0013129800000000, 0.0000416300000000, -0.0045190100000000 ] - [ 0.0006204400000000, -0.0011578900000000, -0.0045190100000000 ] - [ -0.0006204400000000, -0.0011578900000000, -0.0045190100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026436800000000 ] - [ -0.0006925400000000, 0.0011162600000000, -0.0045190100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026473200000000 ] - [ 0.0006925400000000, 0.0011162600000000, -0.0045190100000000 ] - [ 0.0056073700000000, 0.0032374200000000, 0.0083550500000000 ] - [ -0.0056073700000000, 0.0032374200000000, 0.0083550500000000 ] - [ 0.0000000000000000, 0.0000248900000000, -0.0015371100000000 ] - [ 0.0009346200000000, -0.0005396000000000, -0.0009243300000000 ] - [ 0.0000000000000000, -0.0064748400000000, 0.0083550500000000 ] - [ -0.0009346200000000, -0.0005396000000000, -0.0009243300000000 ] - [ 0.0000000000000000, 0.0010792000000000, -0.0009243300000000 ] - [ -0.0000215600000000, -0.0000124500000000, -0.0015371100000000 ] - [ 0.0000215600000000, -0.0000124500000000, -0.0015371100000000 ] - [ -0.0000266200000000, 0.0000153700000000, 0.0013409800000000 ] - [ 0.0000266200000000, 0.0000153700000000, 0.0013409800000000 ] - [ 0.0000000000000000, 0.0000177900000000, 0.0012789000000000 ] - [ -0.0000154100000000, -0.0000088900000000, 0.0012789000000000 ] - [ 0.0000000000000000, 0.0000166700000000, 0.0012688700000000 ] - [ 0.0000154100000000, -0.0000088900000000, 0.0012789000000000 ] - [ 0.0000000000000000, -0.0000307300000000, 0.0013409800000000 ] - [ 0.0000144400000000, -0.0000083400000000, 0.0012688700000000 ] - [ -0.0000144400000000, -0.0000083400000000, 0.0012688700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033474500000000 ] - [ 0.0001339800000000, -0.0000092200000000, 0.0010335700000000 ] - [ -0.0001339800000000, -0.0000092200000000, 0.0010335700000000 ] - [ -0.0000590100000000, 0.0001206400000000, 0.0010335700000000 ] - [ 0.0000590100000000, 0.0001206400000000, 0.0010335700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008557500000000 ] - [ 0.0000749800000000, -0.0001114200000000, 0.0010335700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008518900000000 ] - [ -0.0000749800000000, -0.0001114200000000, 0.0010335700000000 ] - [ -0.0000181500000000, -0.0000104800000000, 0.0013331800000000 ] - [ 0.0000181500000000, -0.0000104800000000, 0.0013331800000000 ] - [ 0.0000000000000000, 0.0000021000000000, 0.0012791500000000 ] - [ 0.0000430800000000, -0.0000248700000000, 0.0012727900000000 ] - [ 0.0000000000000000, 0.0000209600000000, 0.0013331800000000 ] - [ -0.0000430800000000, -0.0000248700000000, 0.0012727900000000 ] - [ 0.0000000000000000, 0.0000497500000000, 0.0012727900000000 ] - [ -0.0000018200000000, -0.0000010500000000, 0.0012791500000000 ] - [ 0.0000018200000000, -0.0000010500000000, 0.0012791500000000 ] - [ 0.0000116600000000, -0.0000067300000000, 0.0009038500000000 ] - [ -0.0000116600000000, -0.0000067300000000, 0.0009038500000000 ] - [ 0.0000000000000000, -0.0000021300000000, 0.0008677700000000 ] - [ 0.0000018500000000, 0.0000010700000000, 0.0008677700000000 ] - [ 0.0000000000000000, -0.0000104000000000, 0.0008863200000000 ] - [ -0.0000018500000000, 0.0000010700000000, 0.0008677700000000 ] - [ 0.0000000000000000, 0.0000134600000000, 0.0009038500000000 ] - [ -0.0000090100000000, 0.0000052000000000, 0.0008863200000000 ] - [ 0.0000090100000000, 0.0000052000000000, 0.0008863200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016601000000000, -0.0009584600000000, -0.0046873500000000 ] - [ -0.0016601000000000, -0.0009584600000000, -0.0046873500000000 ] - [ 0.0000000000000000, -0.0000629400000000, -0.0020514600000000 ] - [ 0.0000545100000000, 0.0000314700000000, -0.0020514600000000 ] - [ 0.0000000000000000, -0.0016057000000000, -0.0022964000000000 ] - [ -0.0000545100000000, 0.0000314700000000, -0.0020514600000000 ] - [ 0.0000000000000000, 0.0019169100000000, -0.0046873500000000 ] - [ -0.0013905700000000, 0.0008028500000000, -0.0022964000000000 ] - [ 0.0013905700000000, 0.0008028500000000, -0.0022964000000000 ] - [ -0.0001352700000000, -0.0000781000000000, 0.0011060200000000 ] - [ 0.0001352700000000, -0.0000781000000000, 0.0011060200000000 ] - [ 0.0000000000000000, -0.0000762300000000, 0.0010424200000000 ] - [ -0.0000478300000000, 0.0000276200000000, 0.0010039000000000 ] - [ 0.0000000000000000, 0.0001562000000000, 0.0011060200000000 ] - [ 0.0000478300000000, 0.0000276200000000, 0.0010039000000000 ] - [ 0.0000000000000000, -0.0000552300000000, 0.0010039000000000 ] - [ 0.0000660200000000, 0.0000381200000000, 0.0010424200000000 ] - [ -0.0000660200000000, 0.0000381200000000, 0.0010424200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011305200000000 ] - [ -0.0000435100000000, -0.0000204400000000, 0.0010737500000000 ] - [ 0.0000435100000000, -0.0000204400000000, 0.0010737500000000 ] - [ 0.0000394600000000, -0.0000274600000000, 0.0010737500000000 ] - [ -0.0000394600000000, -0.0000274600000000, 0.0010737500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010515500000000 ] - [ -0.0000040500000000, 0.0000479000000000, 0.0010737500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010389300000000 ] - [ 0.0000040500000000, 0.0000479000000000, 0.0010737500000000 ] - [ -0.0002111800000000, -0.0001219300000000, 0.0027004100000000 ] - [ 0.0002111800000000, -0.0001219300000000, 0.0027004100000000 ] - [ 0.0000000000000000, 0.0000134400000000, 0.0002345100000000 ] - [ 0.0000793500000000, -0.0000458100000000, 0.0004658800000000 ] - [ 0.0000000000000000, 0.0002438500000000, 0.0027004100000000 ] - [ -0.0000793500000000, -0.0000458100000000, 0.0004658800000000 ] - [ 0.0000000000000000, 0.0000916300000000, 0.0004658800000000 ] - [ -0.0000116400000000, -0.0000067200000000, 0.0002345100000000 ] - [ 0.0000116400000000, -0.0000067200000000, 0.0002345100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1291947900000000 ] - [ -0.0015898200000000, 0.0000088900000000, -0.0024781300000000 ] - [ 0.0015898200000000, 0.0000088900000000, -0.0024781300000000 ] - [ 0.0007872100000000, -0.0013812700000000, -0.0024781300000000 ] - [ -0.0007872100000000, -0.0013812700000000, -0.0024781300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011585000000000 ] - [ -0.0008026100000000, 0.0013723700000000, -0.0024781300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011650700000000 ] - [ 0.0008026100000000, 0.0013723700000000, -0.0024781300000000 ] - [ 0.0000019500000000, -0.0000011300000000, 0.0011334600000000 ] - [ -0.0000019500000000, -0.0000011300000000, 0.0011334600000000 ] - [ 0.0000000000000000, -0.0000066000000000, 0.0010984400000000 ] - [ 0.0000057200000000, 0.0000033000000000, 0.0010984400000000 ] - [ 0.0000000000000000, 0.0000013700000000, 0.0011029600000000 ] - [ -0.0000057200000000, 0.0000033000000000, 0.0010984400000000 ] - [ 0.0000000000000000, 0.0000022500000000, 0.0011334600000000 ] - [ 0.0000011800000000, -0.0000006800000000, 0.0011029600000000 ] - [ -0.0000011800000000, -0.0000006800000000, 0.0011029600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1559745300000000 ] - [ 0.0012656800000000, -0.0000408800000000, 0.0049142900000000 ] - [ -0.0012656800000000, -0.0000408800000000, 0.0049142900000000 ] - [ -0.0005974400000000, 0.0011165500000000, 0.0049142900000000 ] - [ 0.0005974400000000, 0.0011165500000000, 0.0049142900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030589000000000 ] - [ 0.0006682400000000, -0.0010756700000000, 0.0049142900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030532900000000 ] - [ -0.0006682400000000, -0.0010756700000000, 0.0049142900000000 ] - [ -0.0057125400000000, -0.0032981400000000, -0.0088851100000000 ] - [ 0.0057125400000000, -0.0032981400000000, -0.0088851100000000 ] - [ 0.0000000000000000, -0.0000235800000000, 0.0011293600000000 ] - [ -0.0009364100000000, 0.0005406300000000, 0.0005164400000000 ] - [ 0.0000000000000000, 0.0065962800000000, -0.0088851100000000 ] - [ 0.0009364100000000, 0.0005406300000000, 0.0005164400000000 ] - [ 0.0000000000000000, -0.0010812700000000, 0.0005164400000000 ] - [ 0.0000204200000000, 0.0000117900000000, 0.0011293600000000 ] - [ -0.0000204200000000, 0.0000117900000000, 0.0011293600000000 ] - [ 0.0000236300000000, -0.0000136400000000, -0.0009148900000000 ] - [ -0.0000236300000000, -0.0000136400000000, -0.0009148900000000 ] - [ 0.0000000000000000, -0.0000182600000000, -0.0008587900000000 ] - [ 0.0000158100000000, 0.0000091300000000, -0.0008587900000000 ] - [ 0.0000000000000000, -0.0000150500000000, -0.0008525400000000 ] - [ -0.0000158100000000, 0.0000091300000000, -0.0008587900000000 ] - [ 0.0000000000000000, 0.0000272800000000, -0.0009148900000000 ] - [ -0.0000130400000000, 0.0000075300000000, -0.0008525400000000 ] - [ 0.0000130400000000, 0.0000075300000000, -0.0008525400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030500400000000 ] - [ -0.0001272500000000, 0.0000087000000000, -0.0014469200000000 ] - [ 0.0001272500000000, 0.0000087000000000, -0.0014469200000000 ] - [ 0.0000560900000000, -0.0001145500000000, -0.0014469200000000 ] - [ -0.0000560900000000, -0.0001145500000000, -0.0014469200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012798600000000 ] - [ -0.0000711600000000, 0.0001058500000000, -0.0014469200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012661400000000 ] - [ 0.0000711600000000, 0.0001058500000000, -0.0014469200000000 ] - [ 0.0000190300000000, 0.0000109900000000, -0.0009197600000000 ] - [ -0.0000190300000000, 0.0000109900000000, -0.0009197600000000 ] - [ 0.0000000000000000, -0.0000018500000000, -0.0008593800000000 ] - [ -0.0000433700000000, 0.0000250400000000, -0.0008542300000000 ] - [ 0.0000000000000000, -0.0000219700000000, -0.0009197600000000 ] - [ 0.0000433700000000, 0.0000250400000000, -0.0008542300000000 ] - [ 0.0000000000000000, -0.0000500800000000, -0.0008542300000000 ] - [ 0.0000016000000000, 0.0000009200000000, -0.0008593800000000 ] - [ -0.0000016000000000, 0.0000009200000000, -0.0008593800000000 ] - [ -0.0000120000000000, 0.0000069300000000, -0.0013224900000000 ] - [ 0.0000120000000000, 0.0000069300000000, -0.0013224900000000 ] - [ 0.0000000000000000, 0.0000018900000000, -0.0012874100000000 ] - [ -0.0000016300000000, -0.0000009400000000, -0.0012874100000000 ] - [ 0.0000000000000000, 0.0000110500000000, -0.0013011000000000 ] - [ 0.0000016300000000, -0.0000009400000000, -0.0012874100000000 ] - [ 0.0000000000000000, -0.0000138500000000, -0.0013224900000000 ] - [ 0.0000095700000000, -0.0000055300000000, -0.0013011000000000 ] - [ -0.0000095700000000, -0.0000055300000000, -0.0013011000000000 ]