# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8424eeb0-fc14-4e27-ae22-eb80244a7ee7/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 Ti(CuS)4 / I-42m (121) / materials id 29091](https://mdr.nims.go.jp/datasets/dbcaf9a2-57de-4b5a-be57-2f89dab20754) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.671865905000000, 2.671865905000000, 5.226036985000000 ] # a - [ 2.671865905000000, -2.671865905000000, 5.226036985000000 ] # b - [ 2.671865905000000, 2.671865905000000, -5.226036985000000 ] # c points: - symbol: S # 1 coordinates: [ 0.627452650000000, 0.120347410000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.372547350000000, 0.372547350000000, 0.492894760000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.879652590000000, 0.879652590000000, 0.507105240000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.120347410000000, 0.627452650000000, 0.000000000000000 ] mass: 32.065000 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.742738660000000, 0.742738660000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.257261340000000, 0.257261340000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.187135139927615, 0.095674791708348 ] # a* - [ 0.187135139927615, 0.000000000000000, 0.095674791708348 ] # b* - [ 0.187135139927615, 0.187135139927615, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.343731810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.343731810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.452073970000001 ] # c points: - symbol: S # 1 coordinates: [ 0.746447380000000, 0.253552620000000, 0.373900030000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.246447380000000, 0.246447380000000, 0.126099970000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.753552620000000, 0.753552620000000, 0.126099970000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.253552620000000, 0.746447380000000, 0.373900030000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.246447380000000, 0.753552620000000, 0.873900030000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.746447380000000, 0.746447380000000, 0.626099970000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.253552620000000, 0.253552620000000, 0.626099970000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.753552620000000, 0.246447380000000, 0.873900030000000 ] mass: 32.065000 reduced_to: 4 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.242738660000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257261340000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.742738660000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.757261340000000 ] mass: 63.546000 reduced_to: 14supercell: lattice: - [ 10.687463620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.687463620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.904147940000001 ] # c points: - symbol: S # 1 coordinates: [ 0.373223690000000, 0.126776310000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.873223690000000, 0.126776310000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.373223690000000, 0.626776310000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.873223690000000, 0.626776310000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.373223690000000, 0.126776310000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.873223690000000, 0.126776310000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.373223690000000, 0.626776310000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.873223690000000, 0.626776310000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.123223690000000, 0.123223690000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.623223690000000, 0.123223690000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.123223690000000, 0.623223690000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.623223690000000, 0.623223690000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.123223690000000, 0.123223690000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.623223690000000, 0.123223690000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.123223690000000, 0.623223690000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.623223690000000, 0.623223690000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.376776310000000, 0.376776310000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.876776310000000, 0.376776310000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.376776310000000, 0.876776310000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.876776310000000, 0.876776310000000, 0.063049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.376776310000000, 0.376776310000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.876776310000000, 0.376776310000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.376776310000000, 0.876776310000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.876776310000000, 0.876776310000000, 0.563049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.126776310000000, 0.373223690000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.626776310000000, 0.373223690000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.126776310000000, 0.873223690000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.626776310000000, 0.873223690000000, 0.186950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.126776310000000, 0.373223690000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.626776310000000, 0.373223690000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.126776310000000, 0.873223690000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.626776310000000, 0.873223690000000, 0.686950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.123223690000000, 0.376776310000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 34 coordinates: [ 0.623223690000000, 0.376776310000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 35 coordinates: [ 0.123223690000000, 0.876776310000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 36 coordinates: [ 0.623223690000000, 0.876776310000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 37 coordinates: [ 0.123223690000000, 0.376776310000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 38 coordinates: [ 0.623223690000000, 0.376776310000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 39 coordinates: [ 0.123223690000000, 0.876776310000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 40 coordinates: [ 0.623223690000000, 0.876776310000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.373223690000000, 0.373223690000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.873223690000000, 0.373223690000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.373223690000000, 0.873223690000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 44 coordinates: [ 0.873223690000000, 0.873223690000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 45 coordinates: [ 0.373223690000000, 0.373223690000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 46 coordinates: [ 0.873223690000000, 0.373223690000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 47 coordinates: [ 0.373223690000000, 0.873223690000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 48 coordinates: [ 0.873223690000000, 0.873223690000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 49 coordinates: [ 0.126776310000000, 0.126776310000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.626776310000000, 0.126776310000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 51 coordinates: [ 0.126776310000000, 0.626776310000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 52 coordinates: [ 0.626776310000000, 0.626776310000000, 0.313049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 53 coordinates: [ 0.126776310000000, 0.126776310000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 54 coordinates: [ 0.626776310000000, 0.126776310000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 55 coordinates: [ 0.126776310000000, 0.626776310000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 56 coordinates: [ 0.626776310000000, 0.626776310000000, 0.813049985000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 57 coordinates: [ 0.376776310000000, 0.123223690000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.876776310000000, 0.123223690000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.376776310000000, 0.623223690000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.876776310000000, 0.623223690000000, 0.436950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.376776310000000, 0.123223690000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 62 coordinates: [ 0.876776310000000, 0.123223690000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 63 coordinates: [ 0.376776310000000, 0.623223690000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 64 coordinates: [ 0.876776310000000, 0.623223690000000, 0.936950015000000 ] mass: 32.065000 reduced_to: 25 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Cu # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.121369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.121369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.121369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.121369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.621369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.621369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.621369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.621369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.128630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.128630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.628630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.628630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.628630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.628630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.371369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.371369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.371369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.371369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.871369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.871369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.871369330000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.378630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.378630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.378630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.378630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.878630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.878630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.878630670000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.878630670000000 ] mass: 63.546000 reduced_to: 105born_effective_charge:- # 1 (S) - [ -1.027055600000000, 0.585651300000000, 0.606798730000000 ] - [ 0.585651300000000, -1.027055600000000, -0.606798730000000 ] - [ 0.521734970000000, -0.521734970000000, -1.061389700000000 ]- # 2 (S) - [ -1.027055600000000, -0.585651300000000, -0.606798730000000 ] - [ -0.585651300000000, -1.027055600000000, -0.606798730000000 ] - [ -0.521734970000000, -0.521734970000000, -1.061389700000000 ]- # 3 (S) - [ -1.027055600000000, -0.585651300000000, 0.606798730000000 ] - [ -0.585651300000000, -1.027055600000000, 0.606798730000000 ] - [ 0.521734970000000, 0.521734970000000, -1.061389700000000 ]- # 4 (S) - [ -1.027055600000000, 0.585651300000000, -0.606798730000000 ] - [ 0.585651300000000, -1.027055600000000, 0.606798730000000 ] - [ -0.521734970000000, 0.521734970000000, -1.061389700000000 ]- # 5 (Ti) - [ 2.182993170000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.182993170000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.350616670000000 ]- # 6 (Cu) - [ 0.072620420000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.554887600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.473478040000000 ]- # 7 (Cu) - [ 0.554887600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.072620420000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.473478040000000 ]- # 8 (Cu) - [ 0.648860590000000, -0.053696230000000, 0.000000000000000 ] - [ -0.053696230000000, 0.648860590000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.473993030000000 ]- # 9 (Cu) - [ 0.648860590000000, 0.053696230000000, 0.000000000000000 ] - [ 0.053696230000000, 0.648860590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.473993030000000 ]dielectric_constant: - [ 10.335417550000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.335417550000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.470061279999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1050717500000000, 0.0332940500000000, 0.0342744500000000 ] - [ -0.0001004900000000, -0.0001002400000000, -0.0000801800000000 ] - [ 0.0001177000000000, -0.0001001600000000, -0.0000754100000000 ] - [ 0.0004050900000000, 0.0001105200000000, 0.0001678900000000 ] - [ 0.0000404400000000, -0.0000378400000000, -0.0000152900000000 ] - [ 0.0000531900000000, -0.0000517000000000, -0.0000255700000000 ] - [ 0.0000460600000000, -0.0000516200000000, -0.0000219800000000 ] - [ 0.0000464900000000, -0.0000442200000000, -0.0000210400000000 ] - [ 0.0025453300000000, 0.0006111200000000, 0.0026208600000000 ] - [ 0.0025731100000000, -0.0004439400000000, -0.0040881500000000 ] - [ 0.0000470800000000, 0.0000142500000000, -0.0000020700000000 ] - [ 0.0000471900000000, 0.0000926800000000, 0.0000913100000000 ] - [ 0.0000028600000000, -0.0000023200000000, -0.0000289700000000 ] - [ 0.0000017900000000, 0.0000367700000000, -0.0000849200000000 ] - [ 0.0000287100000000, -0.0000020100000000, -0.0000871400000000 ] - [ 0.0000276800000000, 0.0000042400000000, -0.0000458200000000 ] - [ 0.0003658100000000, 0.0004369300000000, -0.0003113500000000 ] - [ -0.0000880800000000, -0.0000927200000000, 0.0000912200000000 ] - [ 0.0003636700000000, -0.0006101800000000, -0.0010763000000000 ] - [ -0.0000866800000000, -0.0000139600000000, -0.0001117200000000 ] - [ -0.0000126200000000, -0.0000365600000000, -0.0000270200000000 ] - [ -0.0000078400000000, -0.0000047900000000, -0.0000785600000000 ] - [ -0.0000125800000000, 0.0000025700000000, -0.0000685200000000 ] - [ -0.0000085900000000, 0.0000015900000000, -0.0000555700000000 ] - [ 0.0033255800000000, -0.0047832300000000, -0.0001551400000000 ] - [ 0.0033306400000000, 0.0027494700000000, 0.0005027900000000 ] - [ 0.0020503800000000, 0.0027113300000000, -0.0000742800000000 ] - [ 0.0032129700000000, -0.0034165000000000, 0.0007876400000000 ] - [ -0.0000498800000000, 0.0000501400000000, -0.0000236100000000 ] - [ -0.0000474900000000, 0.0000478900000000, -0.0000223500000000 ] - [ -0.0000466800000000, 0.0000474600000000, -0.0000215800000000 ] - [ -0.0000467300000000, 0.0000484500000000, -0.0000216200000000 ] - [ -0.0000127300000000, -0.0000740500000000, -0.0000085100000000 ] - [ -0.0000057000000000, -0.0001935000000000, -0.0002558800000000 ] - [ 0.0001073400000000, -0.0000552600000000, -0.0000988300000000 ] - [ -0.0000369900000000, 0.0000443200000000, 0.0000756000000000 ] - [ -0.0000362500000000, 0.0000444400000000, 0.0000175100000000 ] - [ 0.0001059200000000, -0.0001937900000000, 0.0000391900000000 ] - [ -0.0000058000000000, -0.0000538800000000, 0.0000434100000000 ] - [ -0.0000163500000000, -0.0000733300000000, -0.0001146200000000 ] - [ -0.0023953100000000, 0.0004560800000000, 0.0006291900000000 ] - [ 0.0003795400000000, 0.0001703800000000, 0.0001424000000000 ] - [ -0.0002869700000000, -0.0004136700000000, 0.0000667000000000 ] - [ -0.0000145700000000, 0.0003232600000000, 0.0001252600000000 ] - [ 0.0000004300000000, 0.0000040200000000, -0.0000515800000000 ] - [ 0.0000121300000000, 0.0000131400000000, -0.0000503300000000 ] - [ -0.0000074800000000, 0.0000023400000000, -0.0000675000000000 ] - [ 0.0000184800000000, 0.0000159500000000, -0.0000465100000000 ] - [ 0.0035652800000000, -0.0004402100000000, -0.0050548300000000 ] - [ 0.0033679400000000, 0.0004161500000000, 0.0025815700000000 ] - [ -0.0003499800000000, -0.0001711400000000, 0.0001499300000000 ] - [ -0.0002575700000000, -0.0003223100000000, 0.0000526800000000 ] - [ -0.0000003000000000, -0.0000041900000000, -0.0000572700000000 ] - [ -0.0000030100000000, -0.0000022100000000, -0.0000608300000000 ] - [ -0.0000156300000000, -0.0000129200000000, -0.0000481500000000 ] - [ -0.0000005600000000, -0.0000161500000000, -0.0000659500000000 ] - [ -0.0000790500000000, 0.0000841100000000, -0.0000206800000000 ] - [ 0.0001719800000000, -0.0000189200000000, 0.0001039300000000 ] - [ -0.0000742300000000, 0.0000637500000000, 0.0002163700000000 ] - [ 0.0000056900000000, 0.0000004400000000, 0.0000378000000000 ] - [ -0.0000787700000000, 0.0000828500000000, -0.0000072500000000 ] - [ 0.0001736500000000, 0.0000630000000000, -0.0000678000000000 ] - [ -0.0000744900000000, -0.0000193900000000, -0.0000449800000000 ] - [ 0.0000065700000000, 0.0000002300000000, 0.0000545800000000 ] - [ 0.0001109500000000, -0.0001980900000000, 0.0001229800000000 ] - [ 0.0011900200000000, -0.0003611700000000, -0.0007706500000000 ] - [ 0.0000936000000000, -0.0000028000000000, -0.0002125700000000 ] - [ -0.0000969100000000, 0.0000832300000000, -0.0000370000000000 ] - [ 0.0000420600000000, 0.0000496700000000, 0.0002592200000000 ] - [ 0.0001147200000000, -0.0001387500000000, 0.0000458800000000 ] - [ -0.0001554400000000, 0.0000869500000000, 0.0001028500000000 ] - [ -0.0001706300000000, 0.0000625800000000, 0.0001446900000000 ] - [ 0.0368191800000000, -0.0286592600000000, -0.0289130500000000 ] - [ 0.0006261400000000, 0.0009498900000000, 0.0009289000000000 ] - [ 0.0008825700000000, 0.0006143600000000, 0.0000319700000000 ] - [ 0.0000711400000000, -0.0000673700000000, -0.0008040300000000 ] - [ 0.0000071900000000, -0.0000023800000000, 0.0000739000000000 ] - [ -0.0000105000000000, -0.0000084200000000, 0.0000953800000000 ] - [ 0.0000072400000000, 0.0000165000000000, 0.0000853700000000 ] - [ 0.0000043900000000, -0.0000168800000000, 0.0000824600000000 ] - [ 0.0000877500000000, 0.0000617200000000, -0.0000074400000000 ] - [ -0.0001920600000000, 0.0003961100000000, 0.0000628500000000 ] - [ 0.0000470000000000, -0.0001230100000000, 0.0001073000000000 ] - [ -0.0000153700000000, 0.0000393100000000, -0.0000040800000000 ] - [ -0.0000170400000000, 0.0000002700000000, 0.0000235700000000 ] - [ -0.0000152200000000, -0.0000436100000000, -0.0000044800000000 ] - [ 0.0000357900000000, 0.0000218400000000, 0.0000140500000000 ] - [ 0.0000305000000000, 0.0000524900000000, 0.0000151100000000 ] - [ 0.0001395800000000, -0.0000010600000000, 0.0000873100000000 ] - [ 0.0000276600000000, 0.0000104400000000, 0.0000852400000000 ] - [ -0.0000545400000000, 0.0000220800000000, -0.0000062500000000 ] - [ -0.0001020200000000, 0.0000587100000000, 0.0000052300000000 ] - [ 0.0000188000000000, -0.0000131000000000, 0.0000277200000000 ] - [ 0.0000178700000000, 0.0000343500000000, 0.0000296300000000 ] - [ -0.0000438400000000, -0.0000253900000000, 0.0000043500000000 ] - [ 0.0000088300000000, -0.0000006100000000, -0.0000067700000000 ] - [ 0.0124237600000000, -0.0095434100000000, 0.0086925300000000 ] - [ -0.0002652000000000, -0.0000469600000000, -0.0005958400000000 ] - [ 0.0000214700000000, 0.0000548100000000, -0.0005434100000000 ] - [ 0.0000033500000000, 0.0000035100000000, -0.0005519300000000 ] - [ 0.0000001400000000, 0.0000029400000000, -0.0005757000000000 ] - [ 0.0000003500000000, -0.0000008900000000, -0.0005685800000000 ] - [ 0.0000022000000000, 0.0000014700000000, -0.0005684100000000 ] - [ -0.0000042100000000, 0.0000021700000000, -0.0005758300000000 ] - [ 0.0000328000000000, 0.0000332200000000, 0.0006721100000000 ] - [ 0.0097724200000000, -0.0111876700000000, -0.0087758500000000 ] - [ -0.0000303000000000, -0.0000121200000000, 0.0006368300000000 ] - [ 0.0000999800000000, -0.0001650500000000, 0.0005367800000000 ] - [ -0.0000012600000000, -0.0000034800000000, 0.0006046700000000 ] - [ -0.0000092100000000, -0.0000001500000000, 0.0006103900000000 ] - [ 0.0000010200000000, -0.0000003000000000, 0.0006127800000000 ] - [ 0.0000011500000000, 0.0000038900000000, 0.0006031000000000 ] - [ 0.0003728200000000, -0.0000377900000000, -0.0001321600000000 ] - [ 0.0069835000000000, 0.0079516100000000, 0.0079152400000000 ] - [ 0.0000161100000000, 0.0000518700000000, 0.0001195500000000 ] - [ 0.0001095400000000, 0.0001505000000000, 0.0000039500000000 ] - [ 0.0000016000000000, 0.0000007300000000, 0.0000171100000000 ] - [ 0.0000030800000000, -0.0000038700000000, 0.0000174700000000 ] - [ -0.0000016300000000, 0.0000002700000000, 0.0000146100000000 ] - [ -0.0000013900000000, 0.0000019000000000, 0.0000200300000000 ] - [ 0.0132727800000000, 0.0100614100000000, -0.0093698300000000 ] - [ -0.0001914400000000, -0.0000675200000000, 0.0000626200000000 ] - [ 0.0002944600000000, -0.0004345800000000, 0.0000945600000000 ] - [ -0.0000607600000000, -0.0001589300000000, -0.0004392700000000 ] - [ 0.0000055100000000, -0.0000035900000000, 0.0000205900000000 ] - [ -0.0000074400000000, 0.0000024000000000, 0.0000195500000000 ] - [ 0.0000022500000000, -0.0000016300000000, 0.0000157500000000 ] - [ -0.0000021300000000, 0.0000035100000000, 0.0000165900000000 ] - [ -0.0000814200000000, 0.0001204000000000, -0.0005915200000000 ] - [ 0.0000453500000000, -0.0000494400000000, -0.0007549200000000 ] - [ -0.0000286800000000, 0.0000529700000000, -0.0005828400000000 ] - [ 0.0000808700000000, 0.0003491500000000, -0.0003775400000000 ] - [ -0.0000106600000000, 0.0000336000000000, -0.0005662000000000 ] - [ 0.0000168200000000, -0.0000066700000000, -0.0005997600000000 ] - [ 0.0000056200000000, -0.0000104500000000, -0.0005660500000000 ] - [ -0.0000122800000000, 0.0000088000000000, -0.0005816400000000 ] - [ 0.0003314600000000, 0.0001028600000000, 0.0002851100000000 ] - [ -0.0001027000000000, -0.0004015700000000, 0.0004271200000000 ] - [ 0.0002038300000000, 0.0000423100000000, 0.0004562700000000 ] - [ -0.0000283600000000, 0.0000137300000000, 0.0006267400000000 ] - [ 0.0000140800000000, -0.0000076100000000, 0.0005989900000000 ] - [ -0.0000038100000000, -0.0000023100000000, 0.0006038500000000 ] - [ 0.0000142700000000, -0.0000099100000000, 0.0006074700000000 ] - [ -0.0000146900000000, 0.0000202400000000, 0.0006086600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1054417300000000, -0.0340567000000000, -0.0350343700000000 ] - [ 0.0001647900000000, 0.0000379900000000, 0.0001085600000000 ] - [ -0.0000580700000000, 0.0000394600000000, 0.0001065200000000 ] - [ -0.0003373200000000, -0.0001755300000000, -0.0001418800000000 ] - [ 0.0000211800000000, -0.0000232500000000, 0.0000475700000000 ] - [ 0.0000081200000000, -0.0000094300000000, 0.0000569700000000 ] - [ 0.0000145100000000, -0.0000093100000000, 0.0000534100000000 ] - [ 0.0000150100000000, -0.0000170300000000, 0.0000530300000000 ] - [ -0.0025091100000000, -0.0005581400000000, -0.0026818500000000 ] - [ -0.0024803500000000, 0.0005059000000000, 0.0040016500000000 ] - [ 0.0000139500000000, 0.0000478700000000, -0.0000299900000000 ] - [ 0.0000134600000000, -0.0000317900000000, -0.0001224700000000 ] - [ 0.0000602600000000, 0.0000657200000000, -0.0000002800000000 ] - [ 0.0000601100000000, 0.0000256500000000, 0.0000548700000000 ] - [ 0.0000341900000000, 0.0000649600000000, 0.0000575500000000 ] - [ 0.0000343900000000, 0.0000578400000000, 0.0000154500000000 ] - [ -0.0004256200000000, -0.0005119700000000, 0.0002920300000000 ] - [ 0.0000250600000000, 0.0000313300000000, -0.0001236700000000 ] - [ -0.0004280300000000, 0.0005586500000000, 0.0010602300000000 ] - [ 0.0000265300000000, -0.0000470300000000, 0.0000817000000000 ] - [ -0.0000497300000000, -0.0000256900000000, -0.0000030000000000 ] - [ -0.0000545900000000, -0.0000579700000000, 0.0000478600000000 ] - [ -0.0000495800000000, -0.0000655400000000, 0.0000381500000000 ] - [ -0.0000551600000000, -0.0000651500000000, 0.0000270100000000 ] - [ -0.0034400200000000, 0.0049355800000000, 0.0002059300000000 ] - [ -0.0033487300000000, -0.0026360200000000, -0.0004809000000000 ] - [ -0.0021321700000000, -0.0026754700000000, 0.0000975600000000 ] - [ -0.0032389300000000, 0.0034360500000000, -0.0007471500000000 ] - [ -0.0000111300000000, 0.0000112300000000, 0.0000559400000000 ] - [ -0.0000139800000000, 0.0000132500000000, 0.0000541600000000 ] - [ -0.0000140200000000, 0.0000130800000000, 0.0000532200000000 ] - [ -0.0000151100000000, 0.0000134800000000, 0.0000527100000000 ] - [ 0.0000779100000000, 0.0000112300000000, 0.0000362200000000 ] - [ 0.0000681300000000, 0.0001324600000000, 0.0002890600000000 ] - [ -0.0000448100000000, -0.0000077300000000, 0.0001295600000000 ] - [ 0.0000980800000000, -0.0001062600000000, -0.0000473500000000 ] - [ 0.0000985400000000, -0.0001065500000000, 0.0000133100000000 ] - [ -0.0000447200000000, 0.0001322600000000, -0.0000055500000000 ] - [ 0.0000677700000000, -0.0000074100000000, -0.0000107200000000 ] - [ 0.0000761100000000, 0.0000104800000000, 0.0001456600000000 ] - [ 0.0025532300000000, -0.0003869600000000, -0.0006577000000000 ] - [ -0.0003137100000000, -0.0001069200000000, -0.0001714300000000 ] - [ 0.0003591000000000, 0.0004856700000000, -0.0001016700000000 ] - [ 0.0000787700000000, -0.0002551700000000, -0.0001506200000000 ] - [ 0.0000609700000000, 0.0000571500000000, 0.0000203000000000 ] - [ 0.0000492600000000, 0.0000484200000000, 0.0000199600000000 ] - [ 0.0000690300000000, 0.0000592400000000, 0.0000373900000000 ] - [ 0.0000437200000000, 0.0000460500000000, 0.0000161400000000 ] - [ -0.0036792600000000, 0.0004034200000000, 0.0051167200000000 ] - [ -0.0033875100000000, -0.0004845900000000, -0.0025621200000000 ] - [ 0.0002918200000000, 0.0001074800000000, -0.0001805600000000 ] - [ 0.0001905700000000, 0.0002568100000000, -0.0000780800000000 ] - [ -0.0000610200000000, -0.0000571000000000, 0.0000261900000000 ] - [ -0.0000591100000000, -0.0000592400000000, 0.0000305500000000 ] - [ -0.0000454500000000, -0.0000482700000000, 0.0000172400000000 ] - [ -0.0000614100000000, -0.0000460700000000, 0.0000355400000000 ] - [ 0.0000181500000000, -0.0000222900000000, 0.0000510700000000 ] - [ -0.0002335300000000, 0.0000812300000000, -0.0000721700000000 ] - [ 0.0000124300000000, -0.0000011300000000, -0.0001867800000000 ] - [ -0.0000680000000000, 0.0000612000000000, -0.0000080800000000 ] - [ 0.0000172500000000, -0.0000222500000000, 0.0000387700000000 ] - [ -0.0002327400000000, -0.0000015700000000, 0.0001012200000000 ] - [ 0.0000120500000000, 0.0000816600000000, 0.0000777100000000 ] - [ -0.0000678900000000, 0.0000612100000000, -0.0000229800000000 ] - [ -0.0001168100000000, 0.0001918300000000, -0.0001325900000000 ] - [ -0.0011772700000000, 0.0003728200000000, 0.0007623000000000 ] - [ -0.0000957900000000, 0.0000038000000000, 0.0002141000000000 ] - [ 0.0001011600000000, -0.0000810200000000, 0.0000339000000000 ] - [ -0.0000423800000000, -0.0000494800000000, -0.0002606900000000 ] - [ -0.0001157500000000, 0.0001392900000000, -0.0000458400000000 ] - [ 0.0001567200000000, -0.0000869200000000, -0.0001040600000000 ] - [ 0.0001724600000000, -0.0000624700000000, -0.0001461400000000 ] - [ -0.0373325300000000, 0.0293533000000000, 0.0296207700000000 ] - [ -0.0006007000000000, -0.0009507400000000, -0.0009303000000000 ] - [ -0.0008752100000000, -0.0006291200000000, -0.0000365800000000 ] - [ -0.0000656000000000, 0.0000613900000000, 0.0008019700000000 ] - [ -0.0000069600000000, 0.0000024200000000, -0.0000749200000000 ] - [ 0.0000105300000000, 0.0000085000000000, -0.0000963700000000 ] - [ -0.0000073600000000, -0.0000165800000000, -0.0000864100000000 ] - [ -0.0000042200000000, 0.0000167000000000, -0.0000835200000000 ] - [ -0.0000869100000000, -0.0000601200000000, 0.0000071700000000 ] - [ 0.0001899400000000, -0.0003922200000000, -0.0000637400000000 ] - [ -0.0000474600000000, 0.0001229700000000, -0.0001066800000000 ] - [ 0.0000154800000000, -0.0000397900000000, 0.0000041900000000 ] - [ 0.0000174600000000, -0.0000002600000000, -0.0000242300000000 ] - [ 0.0000152500000000, 0.0000441700000000, 0.0000038500000000 ] - [ -0.0000358500000000, -0.0000219100000000, -0.0000141800000000 ] - [ -0.0000308400000000, -0.0000530600000000, -0.0000156300000000 ] - [ -0.0001409900000000, 0.0000009200000000, -0.0000891300000000 ] - [ -0.0000261900000000, -0.0000119100000000, -0.0000848900000000 ] - [ 0.0000548600000000, -0.0000224000000000, 0.0000066200000000 ] - [ 0.0001042800000000, -0.0000598400000000, -0.0000060100000000 ] - [ -0.0000192500000000, 0.0000133200000000, -0.0000281000000000 ] - [ -0.0000177100000000, -0.0000344700000000, -0.0000303700000000 ] - [ 0.0000440500000000, 0.0000254500000000, -0.0000049200000000 ] - [ -0.0000091200000000, 0.0000005800000000, 0.0000064400000000 ] - [ -0.0126873600000000, 0.0099124800000000, -0.0102427900000000 ] - [ 0.0002677500000000, 0.0000500000000000, -0.0005864300000000 ] - [ -0.0000190000000000, -0.0000553700000000, -0.0006374500000000 ] - [ -0.0000028400000000, -0.0000035900000000, -0.0006296500000000 ] - [ 0.0000003500000000, -0.0000024700000000, -0.0006082100000000 ] - [ 0.0000001800000000, 0.0000014300000000, -0.0006146500000000 ] - [ -0.0000016900000000, -0.0000009300000000, -0.0006155400000000 ] - [ 0.0000048000000000, -0.0000014700000000, -0.0006065500000000 ] - [ -0.0000408400000000, -0.0000358900000000, 0.0005069300000000 ] - [ -0.0094616400000000, 0.0106736400000000, 0.0095015500000000 ] - [ 0.0000321700000000, 0.0000102300000000, 0.0005460200000000 ] - [ -0.0000993300000000, 0.0001651600000000, 0.0006460200000000 ] - [ 0.0000007800000000, 0.0000028800000000, 0.0005777800000000 ] - [ 0.0000087800000000, -0.0000004700000000, 0.0005723100000000 ] - [ -0.0000015600000000, -0.0000002700000000, 0.0005694300000000 ] - [ -0.0000016800000000, -0.0000044200000000, 0.0005794800000000 ] - [ -0.0003760500000000, 0.0000405500000000, 0.0001361500000000 ] - [ -0.0067078400000000, -0.0075057500000000, -0.0074585800000000 ] - [ -0.0000160000000000, -0.0000553200000000, -0.0001183700000000 ] - [ -0.0001085800000000, -0.0001496400000000, -0.0000053900000000 ] - [ -0.0000017300000000, -0.0000008600000000, -0.0000174100000000 ] - [ -0.0000029000000000, 0.0000037200000000, -0.0000177700000000 ] - [ 0.0000020300000000, -0.0000002500000000, -0.0000148900000000 ] - [ 0.0000010100000000, -0.0000019300000000, -0.0000202500000000 ] - [ -0.0135569400000000, -0.0104330700000000, 0.0097476600000000 ] - [ 0.0001937900000000, 0.0000654600000000, -0.0000606800000000 ] - [ -0.0002990400000000, 0.0004414500000000, -0.0000967800000000 ] - [ 0.0000610400000000, 0.0001569400000000, 0.0004366400000000 ] - [ -0.0000056300000000, 0.0000034800000000, -0.0000208800000000 ] - [ 0.0000073300000000, -0.0000022200000000, -0.0000198300000000 ] - [ -0.0000024100000000, 0.0000017900000000, -0.0000161000000000 ] - [ 0.0000021100000000, -0.0000037900000000, -0.0000169800000000 ] - [ 0.0000844600000000, -0.0001182200000000, -0.0005922900000000 ] - [ -0.0000429100000000, 0.0000507300000000, -0.0004261300000000 ] - [ 0.0000288400000000, -0.0000528600000000, -0.0005995500000000 ] - [ -0.0000807200000000, -0.0003535900000000, -0.0008087500000000 ] - [ 0.0000113400000000, -0.0000327200000000, -0.0006162700000000 ] - [ -0.0000160700000000, 0.0000071300000000, -0.0005832400000000 ] - [ -0.0000052100000000, 0.0000111300000000, -0.0006161600000000 ] - [ 0.0000129300000000, -0.0000081600000000, -0.0006005500000000 ] - [ -0.0003363200000000, -0.0001071300000000, 0.0009005400000000 ] - [ 0.0001027900000000, 0.0003981100000000, 0.0007556000000000 ] - [ -0.0002065300000000, -0.0000427500000000, 0.0007260800000000 ] - [ 0.0000275900000000, -0.0000141600000000, 0.0005571200000000 ] - [ -0.0000146100000000, 0.0000069400000000, 0.0005836100000000 ] - [ 0.0000034100000000, 0.0000017300000000, 0.0005775100000000 ] - [ -0.0000148400000000, 0.0000094000000000, 0.0005745300000000 ] - [ 0.0000141900000000, -0.0000206800000000, 0.0005738700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0350897100000000, -0.0350897100000000, -0.1036907200000000 ] - [ -0.0000747000000000, 0.0000715800000000, 0.0000678700000000 ] - [ -0.0000715800000000, 0.0000747000000000, 0.0000678700000000 ] - [ 0.0001751800000000, -0.0001751800000000, -0.0003866900000000 ] - [ -0.0000098300000000, 0.0000098300000000, 0.0001005300000000 ] - [ -0.0000172400000000, 0.0000146100000000, 0.0000936600000000 ] - [ -0.0000146100000000, 0.0000172400000000, 0.0000936600000000 ] - [ -0.0000184200000000, 0.0000184200000000, 0.0001099600000000 ] - [ 0.0040379100000000, 0.0010774400000000, 0.0034816400000000 ] - [ -0.0026051900000000, 0.0003258300000000, 0.0034837400000000 ] - [ -0.0000842000000000, 0.0001199300000000, -0.0002215200000000 ] - [ 0.0000072300000000, -0.0000851000000000, -0.0002212400000000 ] - [ 0.0000907000000000, 0.0000749100000000, 0.0000647100000000 ] - [ 0.0000381500000000, 0.0000352700000000, 0.0000675400000000 ] - [ 0.0000518900000000, 0.0000625000000000, 0.0000627200000000 ] - [ 0.0000934300000000, 0.0000839400000000, 0.0000638700000000 ] - [ -0.0010774400000000, -0.0040379100000000, 0.0034816400000000 ] - [ -0.0001199300000000, 0.0000842000000000, -0.0002215200000000 ] - [ -0.0003258300000000, 0.0026051900000000, 0.0034837400000000 ] - [ 0.0000851000000000, -0.0000072300000000, -0.0002212400000000 ] - [ -0.0000749100000000, -0.0000907000000000, 0.0000647100000000 ] - [ -0.0000625000000000, -0.0000518900000000, 0.0000627200000000 ] - [ -0.0000352700000000, -0.0000381500000000, 0.0000675400000000 ] - [ -0.0000839400000000, -0.0000934300000000, 0.0000638700000000 ] - [ 0.0001619100000000, -0.0001619100000000, -0.0022709200000000 ] - [ -0.0005176500000000, -0.0000693700000000, -0.0004358900000000 ] - [ 0.0000693700000000, 0.0005176500000000, -0.0004358900000000 ] - [ -0.0007948700000000, 0.0007948700000000, 0.0001664600000000 ] - [ 0.0000193300000000, -0.0000193300000000, 0.0001056900000000 ] - [ 0.0000145100000000, -0.0000145600000000, 0.0000974100000000 ] - [ 0.0000145600000000, -0.0000145100000000, 0.0000974100000000 ] - [ 0.0000169400000000, -0.0000169400000000, 0.0001008600000000 ] - [ -0.0001098900000000, 0.0001098900000000, 0.0002009900000000 ] - [ 0.0000478400000000, -0.0000432200000000, 0.0000700600000000 ] - [ 0.0000432200000000, -0.0000478400000000, 0.0000700600000000 ] - [ 0.0000265800000000, -0.0000265800000000, -0.0000644200000000 ] - [ 0.0000844700000000, -0.0000844700000000, -0.0000604200000000 ] - [ -0.0000922900000000, 0.0002491100000000, 0.0000714000000000 ] - [ -0.0002491100000000, 0.0000922900000000, 0.0000714000000000 ] - [ 0.0000009700000000, -0.0000009700000000, 0.0001981600000000 ] - [ -0.0006333700000000, 0.0051522800000000, 0.0037162600000000 ] - [ -0.0001339100000000, -0.0001447700000000, -0.0003952800000000 ] - [ -0.0000595000000000, -0.0025627200000000, 0.0019653600000000 ] - [ -0.0001205300000000, -0.0000451600000000, -0.0001247900000000 ] - [ 0.0000565100000000, 0.0000623700000000, 0.0000554300000000 ] - [ 0.0000581800000000, 0.0000546900000000, 0.0000550900000000 ] - [ 0.0000754000000000, 0.0000694400000000, 0.0000721800000000 ] - [ 0.0000504800000000, 0.0000699900000000, 0.0000629900000000 ] - [ -0.0051522800000000, 0.0006333700000000, 0.0037162600000000 ] - [ 0.0025627200000000, 0.0000595000000000, 0.0019653600000000 ] - [ 0.0001447700000000, 0.0001339100000000, -0.0003952800000000 ] - [ 0.0000451600000000, 0.0001205300000000, -0.0001247900000000 ] - [ -0.0000623700000000, -0.0000565100000000, 0.0000554300000000 ] - [ -0.0000694400000000, -0.0000754000000000, 0.0000721800000000 ] - [ -0.0000546900000000, -0.0000581800000000, 0.0000550900000000 ] - [ -0.0000699900000000, -0.0000504800000000, 0.0000629900000000 ] - [ -0.0000001200000000, 0.0000001200000000, -0.0000518700000000 ] - [ 0.0000636200000000, -0.0000401800000000, 0.0002136400000000 ] - [ 0.0000401800000000, -0.0000636200000000, 0.0002136400000000 ] - [ -0.0000599800000000, 0.0000599800000000, -0.0000284200000000 ] - [ 0.0000126100000000, -0.0000126100000000, -0.0000485600000000 ] - [ -0.0001091700000000, 0.0002222400000000, 0.0002161700000000 ] - [ -0.0002222400000000, 0.0001091700000000, 0.0002161700000000 ] - [ -0.0000452600000000, 0.0000452600000000, -0.0000279600000000 ] - [ 0.0003061500000000, -0.0006361900000000, 0.0001931700000000 ] - [ -0.0008332600000000, 0.0008332600000000, 0.0011652800000000 ] - [ -0.0001603300000000, 0.0001603300000000, 0.0001649600000000 ] - [ 0.0006361900000000, -0.0003061500000000, 0.0001931700000000 ] - [ -0.0000602300000000, 0.0000373800000000, -0.0003459900000000 ] - [ -0.0000909300000000, 0.0000909300000000, -0.0000656600000000 ] - [ 0.0001517000000000, -0.0001517000000000, -0.0001207400000000 ] - [ -0.0000373800000000, 0.0000602300000000, -0.0003459900000000 ] - [ -0.0286248900000000, 0.0286248900000000, 0.0360489800000000 ] - [ 0.0005269200000000, -0.0000611700000000, 0.0009177600000000 ] - [ 0.0000611700000000, -0.0005269200000000, 0.0009177600000000 ] - [ 0.0000245000000000, -0.0000245000000000, 0.0006304800000000 ] - [ -0.0000088000000000, 0.0000088000000000, -0.0001703900000000 ] - [ 0.0000139600000000, 0.0000087500000000, -0.0001895900000000 ] - [ -0.0000087500000000, -0.0000139600000000, -0.0001895900000000 ] - [ -0.0000142900000000, 0.0000142900000000, -0.0001713900000000 ] - [ 0.0001372300000000, 0.0000395500000000, -0.0000588600000000 ] - [ 0.0001657600000000, -0.0003435700000000, -0.0000108500000000 ] - [ -0.0000448700000000, -0.0000168000000000, 0.0000358100000000 ] - [ -0.0000122100000000, -0.0000431700000000, 0.0000000200000000 ] - [ 0.0000033200000000, -0.0000108500000000, -0.0000331100000000 ] - [ 0.0000347300000000, 0.0000638700000000, -0.0000212100000000 ] - [ -0.0000019000000000, 0.0000148600000000, -0.0000645600000000 ] - [ -0.0000161400000000, -0.0000412500000000, -0.0000201500000000 ] - [ 0.0000168000000000, 0.0000448700000000, 0.0000358100000000 ] - [ -0.0000395500000000, -0.0001372300000000, -0.0000588600000000 ] - [ 0.0000431700000000, 0.0000122100000000, 0.0000000200000000 ] - [ 0.0003435700000000, -0.0001657600000000, -0.0000108500000000 ] - [ -0.0000148600000000, 0.0000019000000000, -0.0000645600000000 ] - [ 0.0000108500000000, -0.0000033200000000, -0.0000331100000000 ] - [ 0.0000412500000000, 0.0000161400000000, -0.0000201500000000 ] - [ -0.0000638700000000, -0.0000347300000000, -0.0000212100000000 ] - [ 0.0063973300000000, -0.0063973300000000, 0.0062420300000000 ] - [ 0.0002646500000000, 0.0000560400000000, -0.0005271600000000 ] - [ -0.0000560400000000, -0.0002646500000000, -0.0005271600000000 ] - [ -0.0000357300000000, 0.0000357300000000, -0.0004953800000000 ] - [ 0.0000029000000000, -0.0000029000000000, -0.0006260100000000 ] - [ 0.0000017000000000, 0.0000029800000000, -0.0006198600000000 ] - [ -0.0000029800000000, -0.0000017000000000, -0.0006198600000000 ] - [ -0.0000031200000000, 0.0000031200000000, -0.0006213500000000 ] - [ -0.0002193000000000, 0.0000011800000000, 0.0006925300000000 ] - [ -0.0100776100000000, 0.0100776100000000, 0.0073772000000000 ] - [ 0.0002012900000000, -0.0002012900000000, 0.0005944100000000 ] - [ -0.0000011800000000, 0.0002193000000000, 0.0006925300000000 ] - [ 0.0000060200000000, 0.0000034400000000, 0.0005509600000000 ] - [ 0.0000036300000000, -0.0000036300000000, 0.0005415100000000 ] - [ -0.0000035500000000, 0.0000035500000000, 0.0005466200000000 ] - [ -0.0000034400000000, -0.0000060200000000, 0.0005509600000000 ] - [ -0.0004153800000000, -0.0000469500000000, 0.0003457300000000 ] - [ 0.0105290000000000, 0.0097154200000000, 0.0137025700000000 ] - [ -0.0000948500000000, -0.0000378600000000, 0.0002389900000000 ] - [ 0.0000095900000000, -0.0000313900000000, -0.0000175400000000 ] - [ -0.0000021100000000, 0.0000009600000000, -0.0000336600000000 ] - [ -0.0000033400000000, 0.0000049000000000, -0.0000350200000000 ] - [ 0.0000031400000000, -0.0000004500000000, -0.0000343400000000 ] - [ 0.0000028600000000, -0.0000070900000000, -0.0000390800000000 ] - [ -0.0097154200000000, -0.0105290000000000, 0.0137025700000000 ] - [ 0.0000313900000000, -0.0000095900000000, -0.0000175400000000 ] - [ 0.0000469500000000, 0.0004153800000000, 0.0003457300000000 ] - [ 0.0000378600000000, 0.0000948500000000, 0.0002389900000000 ] - [ -0.0000049000000000, 0.0000033400000000, -0.0000350200000000 ] - [ 0.0000070900000000, -0.0000028600000000, -0.0000390800000000 ] - [ -0.0000009600000000, 0.0000021100000000, -0.0000336600000000 ] - [ 0.0000004500000000, -0.0000031400000000, -0.0000343400000000 ] - [ 0.0000498400000000, -0.0000970100000000, -0.0005847000000000 ] - [ 0.0001705000000000, -0.0001705000000000, -0.0003659700000000 ] - [ 0.0000685700000000, -0.0000685700000000, -0.0005748800000000 ] - [ 0.0000970100000000, -0.0000498400000000, -0.0005847000000000 ] - [ 0.0000374100000000, -0.0000308000000000, -0.0006295900000000 ] - [ -0.0000231200000000, 0.0000231200000000, -0.0006009700000000 ] - [ -0.0000006600000000, 0.0000006600000000, -0.0006201900000000 ] - [ 0.0000308000000000, -0.0000374100000000, -0.0006295900000000 ] - [ -0.0000934400000000, 0.0000934400000000, 0.0007874200000000 ] - [ 0.0001003400000000, -0.0001440000000000, 0.0006033800000000 ] - [ 0.0001440000000000, -0.0001003400000000, 0.0006033800000000 ] - [ 0.0000167000000000, -0.0000167000000000, 0.0005567700000000 ] - [ -0.0000113400000000, 0.0000113400000000, 0.0005603600000000 ] - [ -0.0000251500000000, 0.0000262200000000, 0.0005549300000000 ] - [ -0.0000262200000000, 0.0000251500000000, 0.0005549300000000 ] - [ 0.0000274200000000, -0.0000274200000000, 0.0005570300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0342057200000000, 0.0342057200000000, 0.1033513100000000 ] - [ 0.0001242700000000, -0.0001200700000000, -0.0000268800000000 ] - [ 0.0001200700000000, -0.0001242700000000, -0.0000268800000000 ] - [ -0.0001214400000000, 0.0001214400000000, 0.0004212900000000 ] - [ 0.0000635100000000, -0.0000635100000000, -0.0000628100000000 ] - [ 0.0000724700000000, -0.0000684200000000, -0.0000573400000000 ] - [ 0.0000684200000000, -0.0000724700000000, -0.0000573400000000 ] - [ 0.0000686300000000, -0.0000686300000000, -0.0000690900000000 ] - [ -0.0040402500000000, -0.0010477700000000, -0.0035655300000000 ] - [ 0.0027064900000000, -0.0002682500000000, -0.0035673400000000 ] - [ 0.0001381500000000, -0.0000641700000000, 0.0001805100000000 ] - [ 0.0000458500000000, 0.0001391500000000, 0.0001825500000000 ] - [ -0.0000376700000000, -0.0000212100000000, -0.0001030100000000 ] - [ 0.0000153500000000, 0.0000182700000000, -0.0001049300000000 ] - [ 0.0000021600000000, -0.0000091600000000, -0.0001022500000000 ] - [ -0.0000403300000000, -0.0000311000000000, -0.0001020500000000 ] - [ 0.0010477700000000, 0.0040402500000000, -0.0035655300000000 ] - [ 0.0000641700000000, -0.0001381500000000, 0.0001805100000000 ] - [ 0.0002682500000000, -0.0027064900000000, -0.0035673400000000 ] - [ -0.0001391500000000, -0.0000458500000000, 0.0001825500000000 ] - [ 0.0000212100000000, 0.0000376700000000, -0.0001030100000000 ] - [ 0.0000091600000000, -0.0000021600000000, -0.0001022500000000 ] - [ -0.0000182700000000, -0.0000153500000000, -0.0001049300000000 ] - [ 0.0000311000000000, 0.0000403300000000, -0.0001020500000000 ] - [ -0.0002109000000000, 0.0002109000000000, 0.0022322300000000 ] - [ 0.0004565100000000, 0.0001129400000000, 0.0004651300000000 ] - [ -0.0001129400000000, -0.0004565100000000, 0.0004651300000000 ] - [ 0.0007264100000000, -0.0007264100000000, -0.0001356300000000 ] - [ -0.0000713700000000, 0.0000713700000000, -0.0000660400000000 ] - [ -0.0000692300000000, 0.0000682600000000, -0.0000608100000000 ] - [ -0.0000682600000000, 0.0000692300000000, -0.0000608100000000 ] - [ -0.0000690800000000, 0.0000690800000000, -0.0000618800000000 ] - [ 0.0001636900000000, -0.0001636900000000, -0.0001617500000000 ] - [ 0.0000063100000000, -0.0000112600000000, -0.0000312800000000 ] - [ 0.0000112600000000, -0.0000063100000000, -0.0000312800000000 ] - [ 0.0000289300000000, -0.0000289300000000, 0.0000981700000000 ] - [ -0.0000304100000000, 0.0000304100000000, 0.0000994000000000 ] - [ 0.0001454200000000, -0.0003052500000000, -0.0000297800000000 ] - [ 0.0003052500000000, -0.0001454200000000, -0.0000297800000000 ] - [ 0.0000531500000000, -0.0000531500000000, -0.0001604100000000 ] - [ 0.0006659700000000, -0.0050071800000000, -0.0037031100000000 ] - [ 0.0001888600000000, 0.0001956500000000, 0.0003528300000000 ] - [ 0.0001189200000000, 0.0025904700000000, -0.0019846700000000 ] - [ 0.0001695400000000, 0.0000980800000000, 0.0000875900000000 ] - [ -0.0000049900000000, -0.0000104500000000, -0.0000937300000000 ] - [ -0.0000045500000000, -0.0000024400000000, -0.0000909500000000 ] - [ -0.0000219200000000, -0.0000150400000000, -0.0001074400000000 ] - [ -0.0000001100000000, -0.0000198100000000, -0.0001024000000000 ] - [ 0.0050071800000000, -0.0006659700000000, -0.0037031100000000 ] - [ -0.0025904700000000, -0.0001189200000000, -0.0019846700000000 ] - [ -0.0001956500000000, -0.0001888600000000, 0.0003528300000000 ] - [ -0.0000980800000000, -0.0001695400000000, 0.0000875900000000 ] - [ 0.0000104500000000, 0.0000049900000000, -0.0000937300000000 ] - [ 0.0000150400000000, 0.0000219200000000, -0.0001074400000000 ] - [ 0.0000024400000000, 0.0000045500000000, -0.0000909500000000 ] - [ 0.0000198100000000, 0.0000001100000000, -0.0001024000000000 ] - [ -0.0000542900000000, 0.0000542900000000, 0.0000872500000000 ] - [ -0.0001182600000000, 0.0000945900000000, -0.0001761400000000 ] - [ -0.0000945900000000, 0.0001182600000000, -0.0001761400000000 ] - [ 0.0000052000000000, -0.0000052000000000, 0.0000653200000000 ] - [ -0.0000664200000000, 0.0000664200000000, 0.0000897500000000 ] - [ 0.0000581900000000, -0.0001709400000000, -0.0001735800000000 ] - [ 0.0001709400000000, -0.0000581900000000, -0.0001735800000000 ] - [ -0.0000075300000000, 0.0000075300000000, 0.0000682400000000 ] - [ -0.0003146300000000, 0.0006350200000000, -0.0002037700000000 ] - [ 0.0008367400000000, -0.0008367400000000, -0.0011752500000000 ] - [ 0.0001581700000000, -0.0001581700000000, -0.0001668800000000 ] - [ -0.0006350200000000, 0.0003146300000000, -0.0002037700000000 ] - [ 0.0000596600000000, -0.0000381600000000, 0.0003466600000000 ] - [ 0.0000901300000000, -0.0000901300000000, 0.0000692200000000 ] - [ -0.0001510500000000, 0.0001510500000000, 0.0001218100000000 ] - [ 0.0000381600000000, -0.0000596600000000, 0.0003466600000000 ] - [ 0.0279097800000000, -0.0279097800000000, -0.0355586100000000 ] - [ -0.0005112600000000, 0.0000560700000000, -0.0009278700000000 ] - [ -0.0000560700000000, 0.0005112600000000, -0.0009278700000000 ] - [ -0.0000243900000000, 0.0000243900000000, -0.0006287800000000 ] - [ 0.0000083400000000, -0.0000083400000000, 0.0001720700000000 ] - [ -0.0000137600000000, -0.0000085100000000, 0.0001912200000000 ] - [ 0.0000085100000000, 0.0000137600000000, 0.0001912200000000 ] - [ 0.0000150900000000, -0.0000150900000000, 0.0001726100000000 ] - [ -0.0001407500000000, -0.0000418400000000, 0.0000557000000000 ] - [ -0.0001684200000000, 0.0003477200000000, 0.0000103000000000 ] - [ 0.0000449200000000, 0.0000175000000000, -0.0000353300000000 ] - [ 0.0000132900000000, 0.0000426600000000, 0.0000001100000000 ] - [ -0.0000016500000000, 0.0000104900000000, 0.0000324800000000 ] - [ -0.0000364000000000, -0.0000632100000000, 0.0000207700000000 ] - [ 0.0000026300000000, -0.0000148900000000, 0.0000643000000000 ] - [ 0.0000155100000000, 0.0000408600000000, 0.0000197200000000 ] - [ -0.0000175000000000, -0.0000449200000000, -0.0000353300000000 ] - [ 0.0000418400000000, 0.0001407500000000, 0.0000557000000000 ] - [ -0.0000426600000000, -0.0000132900000000, 0.0000001100000000 ] - [ -0.0003477200000000, 0.0001684200000000, 0.0000103000000000 ] - [ 0.0000148900000000, -0.0000026300000000, 0.0000643000000000 ] - [ -0.0000104900000000, 0.0000016500000000, 0.0000324800000000 ] - [ -0.0000408600000000, -0.0000155100000000, 0.0000197200000000 ] - [ 0.0000632100000000, 0.0000364000000000, 0.0000207700000000 ] - [ -0.0068409800000000, 0.0068409800000000, -0.0077508500000000 ] - [ -0.0002657900000000, -0.0000575900000000, -0.0006469100000000 ] - [ 0.0000575900000000, 0.0002657900000000, -0.0006469100000000 ] - [ 0.0000363000000000, -0.0000363000000000, -0.0006770300000000 ] - [ -0.0000028100000000, 0.0000028100000000, -0.0005489900000000 ] - [ -0.0000014900000000, -0.0000028900000000, -0.0005530500000000 ] - [ 0.0000028900000000, 0.0000014900000000, -0.0005530500000000 ] - [ 0.0000029100000000, -0.0000029100000000, -0.0005524100000000 ] - [ 0.0002186700000000, -0.0000001800000000, 0.0004759900000000 ] - [ 0.0104764800000000, -0.0104764800000000, -0.0063684900000000 ] - [ -0.0001960800000000, 0.0001960800000000, 0.0005820700000000 ] - [ 0.0000001800000000, -0.0002186700000000, 0.0004759900000000 ] - [ -0.0000057700000000, -0.0000032200000000, 0.0006212300000000 ] - [ -0.0000033000000000, 0.0000033000000000, 0.0006324200000000 ] - [ 0.0000031800000000, -0.0000031800000000, 0.0006295000000000 ] - [ 0.0000032200000000, 0.0000057700000000, 0.0006212300000000 ] - [ 0.0004088400000000, 0.0000446600000000, -0.0003406300000000 ] - [ -0.0101550500000000, -0.0093370000000000, -0.0134182000000000 ] - [ 0.0000961300000000, 0.0000380700000000, -0.0002369400000000 ] - [ -0.0000132500000000, 0.0000304400000000, 0.0000156600000000 ] - [ 0.0000013800000000, -0.0000007500000000, 0.0000341100000000 ] - [ 0.0000042300000000, -0.0000050500000000, 0.0000357000000000 ] - [ -0.0000022600000000, 0.0000004400000000, 0.0000347700000000 ] - [ -0.0000038500000000, 0.0000070600000000, 0.0000395400000000 ] - [ 0.0093370000000000, 0.0101550500000000, -0.0134182000000000 ] - [ -0.0000304400000000, 0.0000132500000000, 0.0000156600000000 ] - [ -0.0000446600000000, -0.0004088400000000, -0.0003406300000000 ] - [ -0.0000380700000000, -0.0000961300000000, -0.0002369400000000 ] - [ 0.0000050500000000, -0.0000042300000000, 0.0000357000000000 ] - [ -0.0000070600000000, 0.0000038500000000, 0.0000395400000000 ] - [ 0.0000007500000000, -0.0000013800000000, 0.0000341100000000 ] - [ -0.0000004400000000, 0.0000022600000000, 0.0000347700000000 ] - [ -0.0000473400000000, 0.0000987200000000, -0.0005918600000000 ] - [ -0.0001667000000000, 0.0001667000000000, -0.0007978800000000 ] - [ -0.0000684700000000, 0.0000684700000000, -0.0006011400000000 ] - [ -0.0000987200000000, 0.0000473400000000, -0.0005918600000000 ] - [ -0.0000378200000000, 0.0000305300000000, -0.0005430100000000 ] - [ 0.0000233800000000, -0.0000233800000000, -0.0005810600000000 ] - [ 0.0000008000000000, -0.0000008000000000, -0.0005527300000000 ] - [ -0.0000305300000000, 0.0000378200000000, -0.0005430100000000 ] - [ 0.0000913200000000, -0.0000913200000000, 0.0003882400000000 ] - [ -0.0000969400000000, 0.0001447200000000, 0.0005705200000000 ] - [ -0.0001447200000000, 0.0000969400000000, 0.0005705200000000 ] - [ -0.0000161200000000, 0.0000161200000000, 0.0006117200000000 ] - [ 0.0000110300000000, -0.0000110300000000, 0.0006167000000000 ] - [ 0.0000251000000000, -0.0000267400000000, 0.0006202800000000 ] - [ 0.0000267400000000, -0.0000251000000000, 0.0006202800000000 ] - [ -0.0000273600000000, 0.0000273600000000, 0.0006146300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001418600000000, 0.0000538000000000, 0.0003281800000000 ] - [ 0.0012195200000000, -0.0003999700000000, -0.0008302400000000 ] - [ 0.0001225200000000, -0.0000314100000000, -0.0001449900000000 ] - [ -0.0000719100000000, -0.0002246600000000, 0.0006562900000000 ] - [ 0.0000704100000000, 0.0000323600000000, -0.0000479400000000 ] - [ 0.0001449800000000, -0.0001657300000000, -0.0000780600000000 ] - [ -0.0001290000000000, 0.0000583800000000, 0.0001638600000000 ] - [ -0.0001441000000000, 0.0000241800000000, -0.0000243700000000 ] - [ 0.0374251100000000, 0.0295220300000000, 0.0287391900000000 ] - [ 0.0006269600000000, -0.0005975700000000, -0.0005361100000000 ] - [ 0.0009028100000000, -0.0009151200000000, -0.0000718600000000 ] - [ 0.0000946900000000, 0.0000937900000000, -0.0000378600000000 ] - [ 0.0000393800000000, 0.0000321400000000, -0.0000026800000000 ] - [ 0.0000171200000000, 0.0000123800000000, -0.0000282400000000 ] - [ 0.0000381400000000, 0.0000373200000000, -0.0000033700000000 ] - [ 0.0000319800000000, 0.0000473100000000, 0.0000011500000000 ] - [ 0.0000438700000000, 0.0000374200000000, 0.0000112800000000 ] - [ 0.0008553700000000, -0.0009861500000000, 0.0000440400000000 ] - [ 0.0006058700000000, -0.0006504000000000, 0.0005069200000000 ] - [ 0.0367208500000000, 0.0284977900000000, -0.0278034000000000 ] - [ -0.0000235500000000, -0.0000147100000000, -0.0000270500000000 ] - [ -0.0000221900000000, -0.0000198100000000, -0.0000216200000000 ] - [ -0.0000376800000000, -0.0000469600000000, 0.0000009700000000 ] - [ -0.0000244600000000, -0.0000262100000000, -0.0000211000000000 ] - [ -0.0001228800000000, -0.0001639800000000, -0.0006119900000000 ] - [ 0.0000669900000000, 0.0000229800000000, 0.0001725500000000 ] - [ 0.0011490700000000, -0.0003336100000000, 0.0008429500000000 ] - [ 0.0000845700000000, 0.0001097600000000, -0.0002967100000000 ] - [ -0.0001975000000000, 0.0000769600000000, 0.0000511500000000 ] - [ -0.0001865300000000, 0.0001148600000000, -0.0001407500000000 ] - [ 0.0000897100000000, -0.0001109000000000, 0.0001047200000000 ] - [ 0.0000131900000000, 0.0000907300000000, 0.0000712100000000 ] - [ 0.0000381400000000, -0.0000373200000000, 0.0000033700000000 ] - [ 0.0000319800000000, -0.0000473100000000, -0.0000011500000000 ] - [ 0.0000393800000000, -0.0000321400000000, 0.0000026800000000 ] - [ 0.0000171200000000, -0.0000123800000000, 0.0000282400000000 ] - [ 0.0009028100000000, 0.0009151200000000, 0.0000718600000000 ] - [ 0.0000946900000000, -0.0000937900000000, 0.0000378600000000 ] - [ 0.0374251100000000, -0.0295220300000000, -0.0287391900000000 ] - [ 0.0006269600000000, 0.0005975700000000, 0.0005361100000000 ] - [ -0.0001290000000000, -0.0000583800000000, -0.0001638600000000 ] - [ -0.0001441000000000, -0.0000241800000000, 0.0000243700000000 ] - [ 0.0000704100000000, -0.0000323600000000, 0.0000479400000000 ] - [ 0.0001449800000000, 0.0001657300000000, 0.0000780600000000 ] - [ 0.0001225200000000, 0.0000314100000000, 0.0001449900000000 ] - [ -0.0000719100000000, 0.0002246600000000, -0.0006562900000000 ] - [ 0.0001418600000000, -0.0000538000000000, -0.0003281800000000 ] - [ 0.0012195200000000, 0.0003999700000000, 0.0008302400000000 ] - [ 0.0000897100000000, 0.0001109000000000, -0.0001047200000000 ] - [ 0.0000131900000000, -0.0000907300000000, -0.0000712100000000 ] - [ -0.0001975000000000, -0.0000769600000000, -0.0000511500000000 ] - [ -0.0001865300000000, -0.0001148600000000, 0.0001407500000000 ] - [ 0.0011490700000000, 0.0003336100000000, -0.0008429500000000 ] - [ 0.0000845700000000, -0.0001097600000000, 0.0002967100000000 ] - [ -0.0001228800000000, 0.0001639800000000, 0.0006119900000000 ] - [ 0.0000669900000000, -0.0000229800000000, -0.0001725500000000 ] - [ -0.0000376800000000, 0.0000469600000000, -0.0000009700000000 ] - [ -0.0000244600000000, 0.0000262100000000, 0.0000211000000000 ] - [ -0.0000235500000000, 0.0000147100000000, 0.0000270500000000 ] - [ -0.0000221900000000, 0.0000198100000000, 0.0000216200000000 ] - [ 0.0006058700000000, 0.0006504000000000, -0.0005069200000000 ] - [ 0.0367208500000000, -0.0284977900000000, 0.0278034000000000 ] - [ 0.0000438700000000, -0.0000374200000000, -0.0000112800000000 ] - [ 0.0008553700000000, 0.0009861500000000, -0.0000440400000000 ] - [ -0.1957021300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0061742500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022819900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002403300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000249500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000655800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000441700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000551400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002412200000000, -0.0002643400000000, 0.0006295400000000 ] - [ 0.0002418400000000, 0.0002705800000000, -0.0001236600000000 ] - [ 0.0002419800000000, 0.0002668500000000, 0.0001275000000000 ] - [ 0.0002428000000000, -0.0002722600000000, -0.0006287600000000 ] - [ 0.0002419800000000, -0.0002668500000000, -0.0001275000000000 ] - [ 0.0002428000000000, 0.0002722600000000, 0.0006287600000000 ] - [ 0.0002412200000000, 0.0002643400000000, -0.0006295400000000 ] - [ 0.0002418400000000, -0.0002705800000000, 0.0001236600000000 ] - [ 0.0265394400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0255869800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003830800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003835900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000073000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000135900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000162400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000086700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0064432000000000, -0.0000486700000000, -0.0030347800000000 ] - [ 0.0002512700000000, -0.0000078200000000, 0.0005247500000000 ] - [ -0.0064432000000000, 0.0000486700000000, 0.0030347800000000 ] - [ 0.0002512700000000, 0.0000078200000000, -0.0005247500000000 ] - [ -0.0000061400000000, -0.0000016100000000, 0.0000055800000000 ] - [ 0.0000042500000000, -0.0000006300000000, 0.0000087400000000 ] - [ -0.0000061400000000, 0.0000016100000000, -0.0000055800000000 ] - [ 0.0000042500000000, 0.0000006300000000, -0.0000087400000000 ] - [ 0.0000682900000000, -0.0009308800000000, -0.0013002300000000 ] - [ -0.0002244700000000, -0.0002183200000000, -0.0007693600000000 ] - [ -0.0002246800000000, -0.0002214700000000, -0.0004071800000000 ] - [ 0.0001041300000000, -0.0009094200000000, 0.0000989900000000 ] - [ 0.0000224500000000, -0.0000053900000000, -0.0006000500000000 ] - [ -0.0000051900000000, 0.0000082900000000, -0.0005854800000000 ] - [ -0.0000054000000000, 0.0000071200000000, -0.0005913900000000 ] - [ 0.0000234600000000, -0.0000045700000000, -0.0005781500000000 ] - [ -0.0063563200000000, -0.0028762800000000, 0.0005442400000000 ] - [ 0.0002944500000000, 0.0004415200000000, 0.0005858000000000 ] - [ -0.0002041300000000, 0.0003676900000000, 0.0005881300000000 ] - [ 0.0000572200000000, 0.0000360500000000, 0.0005882000000000 ] - [ -0.0000249600000000, 0.0000315900000000, 0.0005899900000000 ] - [ -0.0000223500000000, 0.0000195500000000, 0.0005871000000000 ] - [ -0.0000029400000000, -0.0000059300000000, 0.0005895100000000 ] - [ 0.0000335600000000, -0.0000262100000000, 0.0005882700000000 ] - [ -0.0000248200000000, -0.0000698100000000, 0.0000959300000000 ] - [ 0.0000180400000000, 0.0000580100000000, -0.0000236300000000 ] - [ -0.0000255800000000, -0.0000723800000000, -0.0000940700000000 ] - [ 0.0000183400000000, 0.0000585900000000, 0.0000246400000000 ] - [ -0.0000255800000000, 0.0000723800000000, 0.0000940700000000 ] - [ 0.0000183400000000, -0.0000585900000000, -0.0000246400000000 ] - [ -0.0000248200000000, 0.0000698100000000, -0.0000959300000000 ] - [ 0.0000180400000000, -0.0000580100000000, 0.0000236300000000 ] - [ -0.0001622600000000, -0.0000528600000000, -0.0000620700000000 ] - [ -0.0001639700000000, -0.0000537800000000, 0.0000623100000000 ] - [ 0.0001546200000000, 0.0000784100000000, 0.0000114300000000 ] - [ 0.0001585800000000, 0.0000809600000000, -0.0000108700000000 ] - [ -0.0001622600000000, 0.0000528600000000, 0.0000620700000000 ] - [ -0.0001639700000000, 0.0000537800000000, -0.0000623100000000 ] - [ 0.0001546200000000, -0.0000784100000000, -0.0000114300000000 ] - [ 0.0001585800000000, -0.0000809600000000, 0.0000108700000000 ] - [ -0.0000249600000000, -0.0000315900000000, -0.0005899900000000 ] - [ -0.0000223500000000, -0.0000195500000000, -0.0005871000000000 ] - [ -0.0000029400000000, 0.0000059300000000, -0.0005895100000000 ] - [ 0.0000335600000000, 0.0000262100000000, -0.0005882700000000 ] - [ -0.0063563200000000, 0.0028762800000000, -0.0005442400000000 ] - [ 0.0002944500000000, -0.0004415200000000, -0.0005858000000000 ] - [ -0.0002041300000000, -0.0003676900000000, -0.0005881300000000 ] - [ 0.0000572200000000, -0.0000360500000000, -0.0005882000000000 ] - [ -0.0000054000000000, -0.0000071200000000, 0.0005913900000000 ] - [ 0.0000234600000000, 0.0000045700000000, 0.0005781500000000 ] - [ 0.0000224500000000, 0.0000053900000000, 0.0006000500000000 ] - [ -0.0000051900000000, -0.0000082900000000, 0.0005854800000000 ] - [ -0.0002246800000000, 0.0002214700000000, 0.0004071800000000 ] - [ 0.0001041300000000, 0.0009094200000000, -0.0000989900000000 ] - [ 0.0000682900000000, 0.0009308800000000, 0.0013002300000000 ] - [ -0.0002244700000000, 0.0002183200000000, 0.0007693600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001551700000000, 0.0000121800000000, 0.0002182100000000 ] - [ -0.0007643500000000, 0.0007643500000000, 0.0012051500000000 ] - [ -0.0001969200000000, 0.0001969200000000, 0.0001825200000000 ] - [ -0.0000121800000000, -0.0001551700000000, 0.0002182100000000 ] - [ 0.0002880500000000, -0.0001735000000000, -0.0003354000000000 ] - [ 0.0000703900000000, -0.0000703900000000, -0.0000564300000000 ] - [ 0.0001269000000000, -0.0001269000000000, -0.0001086900000000 ] - [ 0.0001735000000000, -0.0002880500000000, -0.0003354000000000 ] - [ 0.0297853200000000, 0.0297853200000000, 0.0360999900000000 ] - [ -0.0008984700000000, -0.0000111500000000, 0.0009060700000000 ] - [ -0.0000111500000000, -0.0008984700000000, 0.0009060700000000 ] - [ 0.0008264800000000, 0.0008264800000000, 0.0006134100000000 ] - [ -0.0000479200000000, -0.0000479200000000, -0.0001837700000000 ] - [ -0.0000718700000000, -0.0000635100000000, -0.0002018200000000 ] - [ -0.0000635100000000, -0.0000718700000000, -0.0002018200000000 ] - [ -0.0000566900000000, -0.0000566900000000, -0.0001836700000000 ] - [ -0.0008264800000000, -0.0008264800000000, 0.0006134100000000 ] - [ 0.0000111500000000, 0.0008984700000000, 0.0009060700000000 ] - [ 0.0008984700000000, 0.0000111500000000, 0.0009060700000000 ] - [ -0.0297853200000000, -0.0297853200000000, 0.0360999900000000 ] - [ 0.0000566900000000, 0.0000566900000000, -0.0001836700000000 ] - [ 0.0000635100000000, 0.0000718700000000, -0.0002018200000000 ] - [ 0.0000718700000000, 0.0000635100000000, -0.0002018200000000 ] - [ 0.0000479200000000, 0.0000479200000000, -0.0001837700000000 ] - [ 0.0000121800000000, 0.0001551700000000, 0.0002182100000000 ] - [ 0.0001969200000000, -0.0001969200000000, 0.0001825200000000 ] - [ 0.0007643500000000, -0.0007643500000000, 0.0012051500000000 ] - [ -0.0001551700000000, -0.0000121800000000, 0.0002182100000000 ] - [ -0.0001735000000000, 0.0002880500000000, -0.0003354000000000 ] - [ -0.0001269000000000, 0.0001269000000000, -0.0001086900000000 ] - [ -0.0000703900000000, 0.0000703900000000, -0.0000564300000000 ] - [ -0.0002880500000000, 0.0001735000000000, -0.0003354000000000 ] - [ 0.0001109600000000, -0.0001223200000000, -0.0001759300000000 ] - [ 0.0001080500000000, -0.0001080500000000, -0.0001581100000000 ] - [ 0.0000991400000000, -0.0000991400000000, -0.0001565100000000 ] - [ 0.0001223200000000, -0.0001109600000000, -0.0001759300000000 ] - [ 0.0000577200000000, -0.0009629600000000, 0.0009374300000000 ] - [ -0.0007814000000000, 0.0007814000000000, 0.0006423900000000 ] - [ -0.0287580400000000, 0.0287580400000000, 0.0354997000000000 ] - [ 0.0009629600000000, -0.0000577200000000, 0.0009374300000000 ] - [ -0.0000833100000000, -0.0000833100000000, -0.0001339200000000 ] - [ -0.0001230100000000, -0.0002381900000000, -0.0003632000000000 ] - [ -0.0002381900000000, -0.0001230100000000, -0.0003632000000000 ] - [ -0.0000258600000000, -0.0000258600000000, -0.0000792300000000 ] - [ 0.0002376500000000, 0.0002376500000000, 0.0001545700000000 ] - [ 0.0000612400000000, -0.0000987300000000, 0.0001809200000000 ] - [ -0.0000987300000000, 0.0000612400000000, 0.0001809200000000 ] - [ 0.0007817000000000, 0.0007817000000000, 0.0011467800000000 ] - [ 0.0000258600000000, 0.0000258600000000, -0.0000792300000000 ] - [ 0.0002381900000000, 0.0001230100000000, -0.0003632000000000 ] - [ 0.0001230100000000, 0.0002381900000000, -0.0003632000000000 ] - [ 0.0000833100000000, 0.0000833100000000, -0.0001339200000000 ] - [ -0.0007817000000000, -0.0007817000000000, 0.0011467800000000 ] - [ 0.0000987300000000, -0.0000612400000000, 0.0001809200000000 ] - [ -0.0000612400000000, 0.0000987300000000, 0.0001809200000000 ] - [ -0.0002376500000000, -0.0002376500000000, 0.0001545700000000 ] - [ -0.0001223200000000, 0.0001109600000000, -0.0001759300000000 ] - [ -0.0000991400000000, 0.0000991400000000, -0.0001565100000000 ] - [ -0.0001080500000000, 0.0001080500000000, -0.0001581100000000 ] - [ -0.0001109600000000, 0.0001223200000000, -0.0001759300000000 ] - [ -0.0009629600000000, 0.0000577200000000, 0.0009374300000000 ] - [ 0.0287580400000000, -0.0287580400000000, 0.0354997000000000 ] - [ 0.0007814000000000, -0.0007814000000000, 0.0006423900000000 ] - [ -0.0000577200000000, 0.0009629600000000, 0.0009374300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1873799700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018153300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018153300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014617800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004152700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004580200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004580200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003705300000000 ] - [ 0.0001282600000000, 0.0001282600000000, 0.0008510700000000 ] - [ -0.0006307200000000, 0.0006307200000000, 0.0008547600000000 ] - [ 0.0006307200000000, -0.0006307200000000, 0.0008547600000000 ] - [ -0.0001282600000000, -0.0001282600000000, 0.0008510700000000 ] - [ -0.0006244700000000, -0.0006244700000000, 0.0008486800000000 ] - [ 0.0001236900000000, -0.0001236900000000, 0.0008571400000000 ] - [ -0.0001236900000000, 0.0001236900000000, 0.0008571400000000 ] - [ 0.0006244700000000, 0.0006244700000000, 0.0008486800000000 ] - [ -0.0000520000000000, -0.0028265200000000, -0.0066404900000000 ] - [ 0.0000520000000000, 0.0028265200000000, -0.0066404900000000 ] - [ 0.0000006000000000, 0.0002828100000000, -0.0002077300000000 ] - [ -0.0000006000000000, -0.0002828100000000, -0.0002077300000000 ] - [ -0.0000002900000000, -0.0000046700000000, 0.0000771500000000 ] - [ 0.0000002900000000, 0.0000046700000000, 0.0000771500000000 ] - [ -0.0000017700000000, 0.0000150800000000, 0.0000804500000000 ] - [ 0.0000017700000000, -0.0000150800000000, 0.0000804500000000 ] - [ -0.0028265200000000, -0.0000520000000000, -0.0066404900000000 ] - [ 0.0002828100000000, 0.0000006000000000, -0.0002077300000000 ] - [ 0.0028265200000000, 0.0000520000000000, -0.0066404900000000 ] - [ -0.0002828100000000, -0.0000006000000000, -0.0002077300000000 ] - [ -0.0000046700000000, -0.0000002900000000, 0.0000771500000000 ] - [ 0.0000150800000000, -0.0000017700000000, 0.0000804500000000 ] - [ 0.0000046700000000, 0.0000002900000000, 0.0000771500000000 ] - [ -0.0000150800000000, 0.0000017700000000, 0.0000804500000000 ] - [ -0.0005515000000000, -0.0005515000000000, -0.0003428200000000 ] - [ -0.0002390300000000, 0.0002390300000000, -0.0008078600000000 ] - [ 0.0002390300000000, -0.0002390300000000, -0.0008078600000000 ] - [ 0.0005515000000000, 0.0005515000000000, -0.0003428200000000 ] - [ 0.0000130000000000, 0.0000130000000000, -0.0004979100000000 ] - [ 0.0000193700000000, -0.0000193700000000, -0.0004927400000000 ] - [ -0.0000193700000000, 0.0000193700000000, -0.0004927400000000 ] - [ -0.0000130000000000, -0.0000130000000000, -0.0004979100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0257683400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001669100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001669100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006538500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006666100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006746100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006746100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006406300000000 ] - [ 0.0001718700000000, 0.0000226100000000, 0.0000752000000000 ] - [ 0.0000287900000000, 0.0000575400000000, -0.0000222300000000 ] - [ -0.0001718700000000, -0.0000226100000000, 0.0000752000000000 ] - [ -0.0000287900000000, -0.0000575400000000, -0.0000222300000000 ] - [ 0.0001738800000000, -0.0000229700000000, 0.0000782600000000 ] - [ 0.0000273000000000, -0.0000597500000000, -0.0000227000000000 ] - [ -0.0001738800000000, 0.0000229700000000, 0.0000782600000000 ] - [ -0.0000273000000000, 0.0000597500000000, -0.0000227000000000 ] - [ 0.0000226100000000, 0.0001718700000000, 0.0000752000000000 ] - [ -0.0000226100000000, -0.0001718700000000, 0.0000752000000000 ] - [ 0.0000575400000000, 0.0000287900000000, -0.0000222300000000 ] - [ -0.0000575400000000, -0.0000287900000000, -0.0000222300000000 ] - [ -0.0000229700000000, 0.0001738800000000, 0.0000782600000000 ] - [ 0.0000229700000000, -0.0001738800000000, 0.0000782600000000 ] - [ -0.0000597500000000, 0.0000273000000000, -0.0000227000000000 ] - [ 0.0000597500000000, -0.0000273000000000, -0.0000227000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004980200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004913500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004913500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005261400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0236684300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010013100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010013100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005167100000000 ] - [ 0.0000193100000000, 0.0000193100000000, 0.0006729800000000 ] - [ 0.0000122100000000, -0.0000122100000000, 0.0006697700000000 ] - [ -0.0000122100000000, 0.0000122100000000, 0.0006697700000000 ] - [ -0.0000193100000000, -0.0000193100000000, 0.0006729800000000 ] - [ -0.0002373900000000, -0.0002373900000000, 0.0003528700000000 ] - [ -0.0005215600000000, 0.0005215600000000, 0.0008587900000000 ] - [ 0.0005215600000000, -0.0005215600000000, 0.0008587900000000 ] - [ 0.0002373900000000, 0.0002373900000000, 0.0003528700000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000988400000000, 0.0000016400000000, 0.0001647300000000 ] - [ -0.0001756000000000, 0.0000437900000000, 0.0001925900000000 ] - [ 0.0000590300000000, -0.0000130200000000, -0.0000190100000000 ] - [ -0.0000034000000000, 0.0000093800000000, 0.0000159900000000 ] - [ -0.0000019700000000, 0.0000201500000000, 0.0000279800000000 ] - [ -0.0000017400000000, -0.0000148100000000, 0.0000633600000000 ] - [ 0.0000491000000000, -0.0000257800000000, 0.0000231000000000 ] - [ 0.0000465800000000, -0.0000414200000000, 0.0000109400000000 ] - [ 0.0067214200000000, -0.0099924800000000, -0.0101257400000000 ] - [ 0.0003817500000000, 0.0004446500000000, 0.0003761000000000 ] - [ 0.0001220900000000, 0.0000760100000000, -0.0000397400000000 ] - [ 0.0000186700000000, 0.0001626700000000, 0.0000544700000000 ] - [ 0.0000143500000000, 0.0000130400000000, -0.0000256600000000 ] - [ 0.0000086600000000, 0.0000106400000000, -0.0000316600000000 ] - [ 0.0000069100000000, 0.0000042600000000, -0.0000366300000000 ] - [ 0.0000050900000000, 0.0000051900000000, -0.0000358300000000 ] - [ 0.0001052700000000, 0.0000631300000000, -0.0000271600000000 ] - [ 0.0000061200000000, 0.0001471000000000, -0.0001254600000000 ] - [ 0.0069823600000000, -0.0104951200000000, 0.0105489500000000 ] - [ 0.0003568000000000, 0.0004218600000000, -0.0004356500000000 ] - [ -0.0000089800000000, -0.0000121900000000, -0.0000288100000000 ] - [ -0.0000083400000000, -0.0000092600000000, -0.0000313300000000 ] - [ -0.0000046000000000, -0.0000061500000000, -0.0000365300000000 ] - [ -0.0000077300000000, -0.0000069800000000, -0.0000317500000000 ] - [ 0.0000367500000000, 0.0000105200000000, 0.0000723800000000 ] - [ -0.0000287300000000, 0.0000368900000000, 0.0000395000000000 ] - [ 0.0000756000000000, 0.0000225000000000, -0.0001142800000000 ] - [ -0.0002026600000000, 0.0000724600000000, -0.0001401000000000 ] - [ 0.0000224300000000, 0.0000005200000000, 0.0000283800000000 ] - [ 0.0000176800000000, -0.0000110400000000, 0.0000429400000000 ] - [ -0.0000296200000000, 0.0000466000000000, 0.0000240400000000 ] - [ -0.0000310300000000, 0.0000163300000000, -0.0000090400000000 ] - [ 0.0000069100000000, -0.0000042600000000, 0.0000366300000000 ] - [ 0.0000050900000000, -0.0000051900000000, 0.0000358300000000 ] - [ 0.0000143500000000, -0.0000130400000000, 0.0000256600000000 ] - [ 0.0000086600000000, -0.0000106400000000, 0.0000316600000000 ] - [ 0.0001220900000000, -0.0000760100000000, 0.0000397400000000 ] - [ 0.0000186700000000, -0.0001626700000000, -0.0000544700000000 ] - [ 0.0067214200000000, 0.0099924800000000, 0.0101257400000000 ] - [ 0.0003817500000000, -0.0004446500000000, -0.0003761000000000 ] - [ 0.0000491000000000, 0.0000257800000000, -0.0000231000000000 ] - [ 0.0000465800000000, 0.0000414200000000, -0.0000109400000000 ] - [ -0.0000019700000000, -0.0000201500000000, -0.0000279800000000 ] - [ -0.0000017400000000, 0.0000148100000000, -0.0000633600000000 ] - [ 0.0000590300000000, 0.0000130200000000, 0.0000190100000000 ] - [ -0.0000034000000000, -0.0000093800000000, -0.0000159900000000 ] - [ 0.0000988400000000, -0.0000016400000000, -0.0001647300000000 ] - [ -0.0001756000000000, -0.0000437900000000, -0.0001925900000000 ] - [ -0.0000296200000000, -0.0000466000000000, -0.0000240400000000 ] - [ -0.0000310300000000, -0.0000163300000000, 0.0000090400000000 ] - [ 0.0000224300000000, -0.0000005200000000, -0.0000283800000000 ] - [ 0.0000176800000000, 0.0000110400000000, -0.0000429400000000 ] - [ 0.0000756000000000, -0.0000225000000000, 0.0001142800000000 ] - [ -0.0002026600000000, -0.0000724600000000, 0.0001401000000000 ] - [ 0.0000367500000000, -0.0000105200000000, -0.0000723800000000 ] - [ -0.0000287300000000, -0.0000368900000000, -0.0000395000000000 ] - [ -0.0000046000000000, 0.0000061500000000, 0.0000365300000000 ] - [ -0.0000077300000000, 0.0000069800000000, 0.0000317500000000 ] - [ -0.0000089800000000, 0.0000121900000000, 0.0000288100000000 ] - [ -0.0000083400000000, 0.0000092600000000, 0.0000313300000000 ] - [ 0.0069823600000000, 0.0104951200000000, -0.0105489500000000 ] - [ 0.0003568000000000, -0.0004218600000000, 0.0004356500000000 ] - [ 0.0001052700000000, -0.0000631300000000, 0.0000271600000000 ] - [ 0.0000061200000000, -0.0001471000000000, 0.0001254600000000 ] - [ 0.0255874800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0265421500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003812700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003844000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000094700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000111900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000124200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000117600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000253300000000, 0.0000538500000000, -0.0001708500000000 ] - [ 0.0000200000000000, -0.0000793200000000, -0.0000335600000000 ] - [ -0.0000269900000000, 0.0000527300000000, 0.0001698500000000 ] - [ 0.0000193500000000, -0.0000805000000000, 0.0000274000000000 ] - [ -0.0000269900000000, -0.0000527300000000, -0.0001698500000000 ] - [ 0.0000193500000000, 0.0000805000000000, -0.0000274000000000 ] - [ -0.0000253300000000, -0.0000538500000000, 0.0001708500000000 ] - [ 0.0000200000000000, 0.0000793200000000, 0.0000335600000000 ] - [ -0.0849477100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014594200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000473800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000463000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000014400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000029400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000070600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000027700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005107800000000, -0.0007644300000000, 0.0004779000000000 ] - [ 0.0005084200000000, 0.0007552800000000, 0.0004802200000000 ] - [ 0.0005107800000000, 0.0007644300000000, -0.0004779000000000 ] - [ 0.0005084200000000, -0.0007552800000000, -0.0004802200000000 ] - [ -0.0000000100000000, 0.0000061100000000, -0.0000020600000000 ] - [ 0.0000006000000000, -0.0000008800000000, -0.0000021500000000 ] - [ -0.0000000100000000, -0.0000061100000000, 0.0000020600000000 ] - [ 0.0000006000000000, 0.0000008800000000, 0.0000021500000000 ] - [ -0.0002736300000000, -0.0006875300000000, -0.0011092900000000 ] - [ 0.0000057700000000, -0.0000523800000000, -0.0006179200000000 ] - [ -0.0002630000000000, -0.0006913400000000, -0.0000532100000000 ] - [ 0.0000061000000000, -0.0000518300000000, -0.0005570500000000 ] - [ 0.0000020200000000, 0.0000065900000000, -0.0005830900000000 ] - [ -0.0000027800000000, 0.0000002700000000, -0.0005843200000000 ] - [ 0.0000028200000000, 0.0000073100000000, -0.0005853000000000 ] - [ -0.0000014400000000, 0.0000016000000000, -0.0005855200000000 ] - [ 0.0004429700000000, 0.0004783300000000, -0.0000800400000000 ] - [ 0.0004433700000000, 0.0004798200000000, 0.0012357300000000 ] - [ 0.0000242200000000, -0.0000523000000000, 0.0005899900000000 ] - [ 0.0000244900000000, -0.0000523300000000, 0.0005782000000000 ] - [ 0.0000081100000000, -0.0000048300000000, 0.0005785700000000 ] - [ 0.0000078700000000, -0.0000047300000000, 0.0005817500000000 ] - [ -0.0000027500000000, 0.0000037600000000, 0.0005781800000000 ] - [ -0.0000029900000000, 0.0000044300000000, 0.0005758600000000 ] - [ 0.0000107200000000, 0.0000058900000000, -0.0000382700000000 ] - [ 0.0000042400000000, -0.0000234500000000, -0.0000010000000000 ] - [ 0.0000060600000000, -0.0000236400000000, 0.0000022100000000 ] - [ 0.0000088200000000, 0.0000065200000000, 0.0000393200000000 ] - [ 0.0000060600000000, 0.0000236400000000, -0.0000022100000000 ] - [ 0.0000088200000000, -0.0000065200000000, -0.0000393200000000 ] - [ 0.0000107200000000, -0.0000058900000000, 0.0000382700000000 ] - [ 0.0000042400000000, 0.0000234500000000, 0.0000010000000000 ] - [ 0.0000107900000000, 0.0000015400000000, -0.0000002600000000 ] - [ 0.0000342600000000, 0.0000245300000000, 0.0000006800000000 ] - [ -0.0000606100000000, -0.0000287200000000, 0.0000004800000000 ] - [ -0.0000110100000000, 0.0000030600000000, 0.0000004300000000 ] - [ 0.0000107900000000, -0.0000015400000000, 0.0000002600000000 ] - [ 0.0000342600000000, -0.0000245300000000, -0.0000006800000000 ] - [ -0.0000606100000000, 0.0000287200000000, -0.0000004800000000 ] - [ -0.0000110100000000, -0.0000030600000000, -0.0000004300000000 ] - [ 0.0000081100000000, 0.0000048300000000, -0.0005785700000000 ] - [ 0.0000078700000000, 0.0000047300000000, -0.0005817500000000 ] - [ -0.0000027500000000, -0.0000037600000000, -0.0005781800000000 ] - [ -0.0000029900000000, -0.0000044300000000, -0.0005758600000000 ] - [ 0.0004429700000000, -0.0004783300000000, 0.0000800400000000 ] - [ 0.0004433700000000, -0.0004798200000000, -0.0012357300000000 ] - [ 0.0000242200000000, 0.0000523000000000, -0.0005899900000000 ] - [ 0.0000244900000000, 0.0000523300000000, -0.0005782000000000 ] - [ 0.0000028200000000, -0.0000073100000000, 0.0005853000000000 ] - [ -0.0000014400000000, -0.0000016000000000, 0.0005855200000000 ] - [ 0.0000020200000000, -0.0000065900000000, 0.0005830900000000 ] - [ -0.0000027800000000, -0.0000002700000000, 0.0005843200000000 ] - [ -0.0002630000000000, 0.0006913400000000, 0.0000532100000000 ] - [ 0.0000061000000000, 0.0000518300000000, 0.0005570500000000 ] - [ -0.0002736300000000, 0.0006875300000000, 0.0011092900000000 ] - [ 0.0000057700000000, 0.0000523800000000, 0.0006179200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000749100000000, 0.0000147800000000, 0.0000675300000000 ] - [ 0.0004014300000000, -0.0001108000000000, -0.0003131400000000 ] - [ -0.0001093200000000, 0.0001248900000000, 0.0000060300000000 ] - [ 0.0000530600000000, -0.0000701700000000, -0.0000165100000000 ] - [ 0.0000147500000000, 0.0000041700000000, 0.0000155300000000 ] - [ -0.0000360500000000, 0.0000003300000000, 0.0000970000000000 ] - [ 0.0000381800000000, 0.0000015900000000, 0.0000373900000000 ] - [ 0.0000676400000000, -0.0000608400000000, -0.0000155900000000 ] - [ -0.0079553800000000, 0.0135699300000000, 0.0096899200000000 ] - [ 0.0000466400000000, 0.0003021200000000, -0.0000832600000000 ] - [ -0.0001450600000000, -0.0001901000000000, -0.0000667100000000 ] - [ -0.0000461000000000, -0.0000603300000000, -0.0000753900000000 ] - [ 0.0000097500000000, 0.0000116200000000, -0.0000285000000000 ] - [ 0.0000053500000000, 0.0000086800000000, -0.0000336400000000 ] - [ 0.0000042800000000, -0.0000021800000000, -0.0000423400000000 ] - [ 0.0000040500000000, 0.0000010500000000, -0.0000360900000000 ] - [ -0.0001536700000000, -0.0001950100000000, -0.0000042300000000 ] - [ -0.0000634500000000, -0.0000645300000000, 0.0000005800000000 ] - [ -0.0075023500000000, 0.0132574700000000, -0.0093640200000000 ] - [ 0.0000331000000000, 0.0002917300000000, 0.0000079100000000 ] - [ -0.0000065200000000, -0.0000131000000000, -0.0000283400000000 ] - [ -0.0000048300000000, -0.0000080200000000, -0.0000360500000000 ] - [ -0.0000039300000000, -0.0000029000000000, -0.0000387800000000 ] - [ -0.0000061000000000, -0.0000044000000000, -0.0000346600000000 ] - [ -0.0001346600000000, 0.0001506700000000, 0.0000438200000000 ] - [ 0.0000339300000000, -0.0000496200000000, 0.0000761800000000 ] - [ 0.0000450000000000, 0.0000411300000000, -0.0000166600000000 ] - [ 0.0003788700000000, -0.0000873000000000, 0.0003705900000000 ] - [ 0.0000075500000000, 0.0000319700000000, 0.0000106300000000 ] - [ 0.0000446900000000, -0.0000365000000000, 0.0000748700000000 ] - [ -0.0000158600000000, 0.0000335700000000, 0.0000336100000000 ] - [ -0.0000584900000000, 0.0000242400000000, -0.0000377400000000 ] - [ 0.0000065200000000, -0.0000131000000000, 0.0000283400000000 ] - [ 0.0000048300000000, -0.0000080200000000, 0.0000360500000000 ] - [ 0.0000039300000000, -0.0000029000000000, 0.0000387800000000 ] - [ 0.0000061000000000, -0.0000044000000000, 0.0000346600000000 ] - [ 0.0001536700000000, -0.0001950100000000, 0.0000042300000000 ] - [ 0.0000634500000000, -0.0000645300000000, -0.0000005800000000 ] - [ 0.0075023500000000, 0.0132574700000000, 0.0093640200000000 ] - [ -0.0000331000000000, 0.0002917300000000, -0.0000079100000000 ] - [ -0.0000075500000000, 0.0000319700000000, -0.0000106300000000 ] - [ -0.0000446900000000, -0.0000365000000000, -0.0000748700000000 ] - [ 0.0000158600000000, 0.0000335700000000, -0.0000336100000000 ] - [ 0.0000584900000000, 0.0000242400000000, 0.0000377400000000 ] - [ 0.0001346600000000, 0.0001506700000000, -0.0000438200000000 ] - [ -0.0000339300000000, -0.0000496200000000, -0.0000761800000000 ] - [ -0.0000450000000000, 0.0000411300000000, 0.0000166600000000 ] - [ -0.0003788700000000, -0.0000873000000000, -0.0003705900000000 ] - [ -0.0000147500000000, 0.0000041700000000, -0.0000155300000000 ] - [ 0.0000360500000000, 0.0000003300000000, -0.0000970000000000 ] - [ -0.0000381800000000, 0.0000015900000000, -0.0000373900000000 ] - [ -0.0000676400000000, -0.0000608400000000, 0.0000155900000000 ] - [ -0.0000749100000000, 0.0000147800000000, -0.0000675300000000 ] - [ -0.0004014300000000, -0.0001108000000000, 0.0003131400000000 ] - [ 0.0001093200000000, 0.0001248900000000, -0.0000060300000000 ] - [ -0.0000530600000000, -0.0000701700000000, 0.0000165100000000 ] - [ -0.0000097500000000, 0.0000116200000000, 0.0000285000000000 ] - [ -0.0000053500000000, 0.0000086800000000, 0.0000336400000000 ] - [ -0.0000042800000000, -0.0000021800000000, 0.0000423400000000 ] - [ -0.0000040500000000, 0.0000010500000000, 0.0000360900000000 ] - [ 0.0079553800000000, 0.0135699300000000, -0.0096899200000000 ] - [ -0.0000466400000000, 0.0003021200000000, 0.0000832600000000 ] - [ 0.0001450600000000, -0.0001901000000000, 0.0000667100000000 ] - [ 0.0000461000000000, -0.0000603300000000, 0.0000753900000000 ] - [ 0.0000468400000000, -0.0064440600000000, -0.0028281100000000 ] - [ -0.0000468400000000, -0.0064440600000000, 0.0028281100000000 ] - [ 0.0000012200000000, 0.0002493600000000, 0.0002824800000000 ] - [ -0.0000012200000000, 0.0002493600000000, -0.0002824800000000 ] - [ 0.0000003100000000, -0.0000065100000000, -0.0000046600000000 ] - [ -0.0000003100000000, -0.0000065100000000, 0.0000046600000000 ] - [ -0.0000000900000000, 0.0000028300000000, 0.0000152300000000 ] - [ 0.0000000900000000, 0.0000028300000000, -0.0000152300000000 ] - [ 0.0000719800000000, -0.0001640700000000, 0.0000191800000000 ] - [ -0.0000584200000000, 0.0001552200000000, 0.0000548200000000 ] - [ 0.0000713900000000, -0.0001636900000000, -0.0000254000000000 ] - [ -0.0000587400000000, 0.0001559400000000, -0.0000619600000000 ] - [ -0.0000719800000000, -0.0001640700000000, -0.0000191800000000 ] - [ 0.0000584200000000, 0.0001552200000000, -0.0000548200000000 ] - [ -0.0000713900000000, -0.0001636900000000, 0.0000254000000000 ] - [ 0.0000587400000000, 0.0001559400000000, 0.0000619600000000 ] - [ 0.0000000000000000, -0.0428163800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000898100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003930500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000050100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000115100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000046900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000095500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000012000000000, 0.0000000000000000 ] - [ -0.0007670800000000, 0.0005112900000000, -0.0003905800000000 ] - [ 0.0007670800000000, 0.0005112900000000, 0.0003905800000000 ] - [ 0.0007585000000000, 0.0005073300000000, -0.0003956000000000 ] - [ -0.0007585000000000, 0.0005073300000000, 0.0003956000000000 ] - [ -0.0000022200000000, 0.0000013600000000, -0.0000001900000000 ] - [ 0.0000022200000000, 0.0000013600000000, 0.0000001900000000 ] - [ 0.0000028800000000, -0.0000030300000000, -0.0000000900000000 ] - [ -0.0000028800000000, -0.0000030300000000, 0.0000000900000000 ] - [ 0.0004833200000000, 0.0007377000000000, 0.0001841700000000 ] - [ -0.0000399500000000, 0.0000274900000000, -0.0006103700000000 ] - [ 0.0004873700000000, 0.0007476400000000, -0.0013585900000000 ] - [ -0.0000392700000000, 0.0000288300000000, -0.0005592300000000 ] - [ -0.0000010400000000, 0.0000063900000000, -0.0005844100000000 ] - [ -0.0000017900000000, -0.0000044300000000, -0.0005811800000000 ] - [ -0.0000004700000000, 0.0000070200000000, -0.0005932700000000 ] - [ -0.0000011100000000, -0.0000035700000000, -0.0005875500000000 ] - [ -0.0004046500000000, -0.0010782100000000, 0.0011650300000000 ] - [ -0.0004086200000000, -0.0010708800000000, -0.0000020000000000 ] - [ 0.0000453600000000, 0.0000168100000000, 0.0005314600000000 ] - [ 0.0000433200000000, 0.0000203400000000, 0.0006326600000000 ] - [ 0.0000095600000000, -0.0000096800000000, 0.0005725000000000 ] - [ 0.0000068500000000, -0.0000069100000000, 0.0005809500000000 ] - [ -0.0000043200000000, 0.0000045500000000, 0.0005804400000000 ] - [ -0.0000076000000000, 0.0000084000000000, 0.0005701500000000 ] - [ 0.0000138000000000, 0.0000139300000000, 0.0000400600000000 ] - [ 0.0000023600000000, 0.0000131700000000, -0.0000031900000000 ] - [ -0.0000066300000000, 0.0000139700000000, 0.0000042800000000 ] - [ 0.0000231300000000, 0.0000144400000000, -0.0000390000000000 ] - [ -0.0000023600000000, 0.0000131700000000, 0.0000031900000000 ] - [ -0.0000138000000000, 0.0000139300000000, -0.0000400600000000 ] - [ -0.0000231300000000, 0.0000144400000000, 0.0000390000000000 ] - [ 0.0000066300000000, 0.0000139700000000, -0.0000042800000000 ] - [ 0.0000003500000000, 0.0000116800000000, -0.0000006000000000 ] - [ -0.0000450800000000, -0.0000505600000000, 0.0000007000000000 ] - [ 0.0000446800000000, 0.0000315500000000, 0.0000006700000000 ] - [ 0.0000001200000000, -0.0000226100000000, 0.0000007300000000 ] - [ -0.0000003500000000, 0.0000116800000000, 0.0000006000000000 ] - [ 0.0000450800000000, -0.0000505600000000, -0.0000007000000000 ] - [ -0.0000446800000000, 0.0000315500000000, -0.0000006700000000 ] - [ -0.0000001200000000, -0.0000226100000000, -0.0000007300000000 ] - [ -0.0000068500000000, -0.0000069100000000, -0.0005809500000000 ] - [ -0.0000095600000000, -0.0000096800000000, -0.0005725000000000 ] - [ 0.0000076000000000, 0.0000084000000000, -0.0005701500000000 ] - [ 0.0000043200000000, 0.0000045500000000, -0.0005804400000000 ] - [ 0.0004086200000000, -0.0010708800000000, 0.0000020000000000 ] - [ 0.0004046500000000, -0.0010782100000000, -0.0011650300000000 ] - [ -0.0000433200000000, 0.0000203400000000, -0.0006326600000000 ] - [ -0.0000453600000000, 0.0000168100000000, -0.0005314600000000 ] - [ 0.0000010400000000, 0.0000063900000000, 0.0005844100000000 ] - [ 0.0000017900000000, -0.0000044300000000, 0.0005811800000000 ] - [ 0.0000004700000000, 0.0000070200000000, 0.0005932700000000 ] - [ 0.0000011100000000, -0.0000035700000000, 0.0005875500000000 ] - [ -0.0004833200000000, 0.0007377000000000, -0.0001841700000000 ] - [ 0.0000399500000000, 0.0000274900000000, 0.0006103700000000 ] - [ -0.0004873700000000, 0.0007476400000000, 0.0013585900000000 ] - [ 0.0000392700000000, 0.0000288300000000, 0.0005592300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000152100000000, -0.0001063500000000, -0.0000350200000000 ] - [ 0.0000769400000000, -0.0000199000000000, 0.0000170800000000 ] - [ 0.0001270200000000, -0.0001125700000000, 0.0000551000000000 ] - [ 0.0000119100000000, -0.0000080500000000, 0.0000252800000000 ] - [ 0.0000377900000000, -0.0000432100000000, -0.0000045800000000 ] - [ 0.0000076400000000, -0.0000049800000000, 0.0000097800000000 ] - [ 0.0000276100000000, -0.0000424500000000, -0.0000372000000000 ] - [ 0.0000277100000000, -0.0000171800000000, 0.0000105800000000 ] - [ -0.0079039100000000, 0.0097677400000000, 0.0136815700000000 ] - [ 0.0001480700000000, -0.0000859300000000, 0.0003125600000000 ] - [ 0.0000041300000000, -0.0000519500000000, -0.0000487700000000 ] - [ -0.0001101800000000, 0.0004489100000000, 0.0002046400000000 ] - [ -0.0000055500000000, -0.0000075300000000, -0.0000645200000000 ] - [ -0.0000060600000000, -0.0000036300000000, -0.0000632000000000 ] - [ -0.0000124100000000, -0.0000126900000000, -0.0000737800000000 ] - [ -0.0000079200000000, -0.0000104800000000, -0.0000692300000000 ] - [ -0.0000041300000000, 0.0000519500000000, -0.0000487700000000 ] - [ 0.0001101800000000, -0.0004489100000000, 0.0002046400000000 ] - [ 0.0079039100000000, -0.0097677400000000, 0.0136815700000000 ] - [ -0.0001480700000000, 0.0000859300000000, 0.0003125600000000 ] - [ 0.0000124100000000, 0.0000126900000000, -0.0000737800000000 ] - [ 0.0000079200000000, 0.0000104800000000, -0.0000692300000000 ] - [ 0.0000055500000000, 0.0000075300000000, -0.0000645200000000 ] - [ 0.0000060600000000, 0.0000036300000000, -0.0000632000000000 ] - [ -0.0001270200000000, 0.0001125700000000, 0.0000551000000000 ] - [ -0.0000119100000000, 0.0000080500000000, 0.0000252800000000 ] - [ -0.0000152100000000, 0.0001063500000000, -0.0000350200000000 ] - [ -0.0000769400000000, 0.0000199000000000, 0.0000170800000000 ] - [ -0.0000276100000000, 0.0000424500000000, -0.0000372000000000 ] - [ -0.0000277100000000, 0.0000171800000000, 0.0000105800000000 ] - [ -0.0000377900000000, 0.0000432100000000, -0.0000045800000000 ] - [ -0.0000076400000000, 0.0000049800000000, 0.0000097800000000 ] - [ 0.0000285400000000, -0.0000271900000000, -0.0000035400000000 ] - [ 0.0000218100000000, -0.0000232400000000, 0.0000025400000000 ] - [ 0.0000304200000000, -0.0000346700000000, -0.0000052600000000 ] - [ 0.0000288000000000, -0.0000284400000000, -0.0000024000000000 ] - [ 0.0000126500000000, -0.0000705100000000, 0.0000173500000000 ] - [ 0.0001276200000000, 0.0004273400000000, 0.0002728600000000 ] - [ 0.0074678900000000, 0.0093514400000000, 0.0134403100000000 ] - [ -0.0001208300000000, -0.0001048400000000, 0.0003745400000000 ] - [ 0.0000071500000000, -0.0000037200000000, -0.0000805300000000 ] - [ 0.0000016400000000, 0.0000111800000000, -0.0000425600000000 ] - [ -0.0000026100000000, -0.0000071200000000, -0.0000494700000000 ] - [ 0.0000208100000000, 0.0000215700000000, -0.0000438600000000 ] - [ -0.0000939100000000, -0.0000732600000000, 0.0000086300000000 ] - [ 0.0000152800000000, 0.0000176700000000, -0.0000298300000000 ] - [ 0.0000225900000000, -0.0000728000000000, -0.0000864700000000 ] - [ -0.0000543600000000, 0.0000050900000000, -0.0000425900000000 ] - [ 0.0000026100000000, 0.0000071200000000, -0.0000494700000000 ] - [ -0.0000208100000000, -0.0000215700000000, -0.0000438600000000 ] - [ -0.0000071500000000, 0.0000037200000000, -0.0000805300000000 ] - [ -0.0000016400000000, -0.0000111800000000, -0.0000425600000000 ] - [ -0.0000225900000000, 0.0000728000000000, -0.0000864700000000 ] - [ 0.0000543600000000, -0.0000050900000000, -0.0000425900000000 ] - [ 0.0000939100000000, 0.0000732600000000, 0.0000086300000000 ] - [ -0.0000152800000000, -0.0000176700000000, -0.0000298300000000 ] - [ -0.0000304200000000, 0.0000346700000000, -0.0000052600000000 ] - [ -0.0000288000000000, 0.0000284400000000, -0.0000024000000000 ] - [ -0.0000285400000000, 0.0000271900000000, -0.0000035400000000 ] - [ -0.0000218100000000, 0.0000232400000000, 0.0000025400000000 ] - [ -0.0074678900000000, -0.0093514400000000, 0.0134403100000000 ] - [ 0.0001208300000000, 0.0001048400000000, 0.0003745400000000 ] - [ -0.0000126500000000, 0.0000705100000000, 0.0000173500000000 ] - [ -0.0001276200000000, -0.0004273400000000, 0.0002728600000000 ] - [ 0.0000470900000000, -0.0030360300000000, -0.0066389800000000 ] - [ -0.0000470900000000, 0.0030360300000000, -0.0066389800000000 ] - [ 0.0000018700000000, 0.0005260200000000, -0.0002061200000000 ] - [ -0.0000018700000000, -0.0005260200000000, -0.0002061200000000 ] - [ 0.0000005400000000, 0.0000056900000000, 0.0000776900000000 ] - [ -0.0000005400000000, -0.0000056900000000, 0.0000776900000000 ] - [ 0.0000001300000000, 0.0000087900000000, 0.0000808700000000 ] - [ -0.0000001300000000, -0.0000087900000000, 0.0000808700000000 ] - [ -0.0000943100000000, -0.0000646200000000, 0.0000742800000000 ] - [ 0.0000238700000000, 0.0000100600000000, -0.0000234400000000 ] - [ 0.0000943100000000, 0.0000646200000000, 0.0000742800000000 ] - [ -0.0000238700000000, -0.0000100600000000, -0.0000234400000000 ] - [ -0.0000957700000000, 0.0000598600000000, 0.0000806500000000 ] - [ 0.0000235100000000, -0.0000123700000000, -0.0000198100000000 ] - [ 0.0000957700000000, -0.0000598600000000, 0.0000806500000000 ] - [ -0.0000235100000000, 0.0000123700000000, -0.0000198100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0424596000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001301900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000707800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004347500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000872100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000155900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000190900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000151100000000 ] - [ -0.0003917200000000, 0.0004833200000000, -0.0011049600000000 ] - [ -0.0003943000000000, -0.0004758200000000, -0.0010996900000000 ] - [ 0.0003943000000000, 0.0004758200000000, -0.0010996900000000 ] - [ 0.0003917200000000, -0.0004833200000000, -0.0011049600000000 ] - [ -0.0000002000000000, 0.0000053800000000, 0.0000171600000000 ] - [ -0.0000003900000000, 0.0000093000000000, 0.0000170400000000 ] - [ 0.0000003900000000, -0.0000093000000000, 0.0000170400000000 ] - [ 0.0000002000000000, -0.0000053800000000, 0.0000171600000000 ] - [ 0.0005266700000000, 0.0007506700000000, -0.0000115300000000 ] - [ -0.0000562400000000, -0.0000130200000000, -0.0006018500000000 ] - [ -0.0005266700000000, -0.0007506700000000, -0.0000115300000000 ] - [ 0.0000562400000000, 0.0000130200000000, -0.0006018500000000 ] - [ -0.0000024100000000, 0.0000024100000000, -0.0005689500000000 ] - [ 0.0000011600000000, -0.0000030200000000, -0.0005645300000000 ] - [ 0.0000024100000000, -0.0000024100000000, -0.0005689500000000 ] - [ -0.0000011600000000, 0.0000030200000000, -0.0005645300000000 ] - [ -0.0007101900000000, -0.0003234300000000, 0.0010949800000000 ] - [ 0.0007101900000000, 0.0003234300000000, 0.0010949800000000 ] - [ 0.0000616900000000, 0.0000678100000000, 0.0005978600000000 ] - [ -0.0000616900000000, -0.0000678100000000, 0.0005978600000000 ] - [ 0.0000040500000000, -0.0000030500000000, 0.0005962900000000 ] - [ -0.0000040500000000, 0.0000030500000000, 0.0005962900000000 ] - [ 0.0000049300000000, -0.0000067800000000, 0.0005902600000000 ] - [ -0.0000049300000000, 0.0000067800000000, 0.0005902600000000 ] - [ -0.0000063400000000, -0.0000040800000000, 0.0000094000000000 ] - [ 0.0000460800000000, 0.0000387100000000, 0.0000095000000000 ] - [ -0.0000460800000000, -0.0000387100000000, 0.0000095000000000 ] - [ 0.0000063400000000, 0.0000040800000000, 0.0000094000000000 ] - [ 0.0000355100000000, -0.0000399800000000, 0.0000095500000000 ] - [ 0.0000046200000000, 0.0000030500000000, 0.0000099400000000 ] - [ -0.0000046200000000, -0.0000030500000000, 0.0000099400000000 ] - [ -0.0000355100000000, 0.0000399800000000, 0.0000095500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000173000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000115000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000110300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000120200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000105300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000115800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000116900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000118200000000 ] - [ -0.0000027500000000, -0.0000014700000000, -0.0005661300000000 ] - [ 0.0000027500000000, 0.0000014700000000, -0.0005661300000000 ] - [ -0.0000035200000000, -0.0000046800000000, -0.0005571300000000 ] - [ 0.0000035200000000, 0.0000046800000000, -0.0005571300000000 ] - [ 0.0007025800000000, -0.0003288700000000, -0.0000711700000000 ] - [ -0.0007025800000000, 0.0003288700000000, -0.0000711700000000 ] - [ -0.0000604600000000, 0.0000700100000000, -0.0005733100000000 ] - [ 0.0000604600000000, -0.0000700100000000, -0.0005733100000000 ] - [ -0.0000007400000000, -0.0000041200000000, 0.0006030600000000 ] - [ 0.0000030200000000, 0.0000007200000000, 0.0006037000000000 ] - [ 0.0000007400000000, 0.0000041200000000, 0.0006030600000000 ] - [ -0.0000030200000000, -0.0000007200000000, 0.0006037000000000 ] - [ 0.0005306700000000, -0.0007554100000000, 0.0011712800000000 ] - [ -0.0000557100000000, 0.0000117000000000, 0.0005713500000000 ] - [ -0.0005306700000000, 0.0007554100000000, 0.0011712800000000 ] - [ 0.0000557100000000, -0.0000117000000000, 0.0005713500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0127175200000000, -0.0099462900000000, 0.0068556800000000 ] - [ -0.0002406800000000, 0.0000254500000000, 0.0002803700000000 ] - [ 0.0000471400000000, -0.0000756000000000, -0.0000398700000000 ] - [ 0.0000332500000000, -0.0000268500000000, -0.0000225400000000 ] - [ 0.0000278800000000, -0.0000257100000000, 0.0000168300000000 ] - [ 0.0000266800000000, -0.0000258000000000, 0.0000162900000000 ] - [ 0.0000272900000000, -0.0000278900000000, 0.0000122900000000 ] - [ 0.0000240400000000, -0.0000266100000000, 0.0000113100000000 ] - [ 0.0094742900000000, 0.0106992300000000, 0.0100312700000000 ] - [ 0.0000675800000000, 0.0001883200000000, 0.0002015200000000 ] - [ 0.0001251900000000, -0.0000068100000000, -0.0000155300000000 ] - [ -0.0000056100000000, 0.0000390400000000, -0.0002146500000000 ] - [ 0.0000189500000000, 0.0000288800000000, -0.0000172500000000 ] - [ 0.0000256300000000, 0.0000232400000000, -0.0000206400000000 ] - [ 0.0000296600000000, 0.0000317900000000, -0.0000104200000000 ] - [ 0.0000278600000000, 0.0000274000000000, -0.0000120500000000 ] - [ 0.0097590800000000, 0.0111632000000000, -0.0105249500000000 ] - [ 0.0000030800000000, 0.0001409100000000, -0.0002353400000000 ] - [ 0.0000738400000000, -0.0000622600000000, -0.0000182400000000 ] - [ -0.0000593500000000, -0.0000155800000000, 0.0001826100000000 ] - [ -0.0000376200000000, -0.0000280900000000, -0.0000109000000000 ] - [ -0.0000303200000000, -0.0000329000000000, -0.0000090700000000 ] - [ -0.0000269100000000, -0.0000249500000000, -0.0000184500000000 ] - [ -0.0000288100000000, -0.0000286900000000, -0.0000165500000000 ] - [ 0.0123929400000000, -0.0095114900000000, -0.0063816700000000 ] - [ -0.0002934400000000, 0.0000846900000000, -0.0002496100000000 ] - [ -0.0000078700000000, -0.0000220900000000, 0.0000742000000000 ] - [ -0.0000288200000000, 0.0000337700000000, 0.0000492800000000 ] - [ -0.0000287500000000, 0.0000309300000000, 0.0000119900000000 ] - [ -0.0000284300000000, 0.0000284100000000, 0.0000136600000000 ] - [ -0.0000254600000000, 0.0000251200000000, 0.0000184200000000 ] - [ -0.0000352600000000, 0.0000318300000000, 0.0000155700000000 ] - [ 0.0000442300000000, -0.0000360300000000, -0.0000080100000000 ] - [ 0.0000157900000000, -0.0000192400000000, 0.0000541100000000 ] - [ 0.0000165200000000, 0.0000042100000000, 0.0000452200000000 ] - [ 0.0000312100000000, -0.0000379500000000, 0.0000157100000000 ] - [ 0.0000699900000000, -0.0000748300000000, 0.0001828000000000 ] - [ -0.0000586900000000, 0.0003247900000000, 0.0000679600000000 ] - [ 0.0001108600000000, 0.0000897200000000, 0.0001132900000000 ] - [ -0.0000044600000000, 0.0000273400000000, 0.0000879400000000 ] - [ 0.0003605800000000, -0.0000792500000000, 0.0000804300000000 ] - [ -0.0000750900000000, -0.0000122900000000, -0.0001061200000000 ] - [ 0.0002324900000000, 0.0004297400000000, -0.0001564100000000 ] - [ 0.0000021500000000, 0.0000161800000000, -0.0000265000000000 ] - [ 0.0000412800000000, 0.0000348800000000, -0.0000031800000000 ] - [ 0.0000222200000000, 0.0000365800000000, 0.0000107100000000 ] - [ 0.0000404500000000, 0.0000283700000000, 0.0000116100000000 ] - [ 0.0000140900000000, 0.0000080100000000, -0.0000402900000000 ] - [ 0.0003057100000000, -0.0001301200000000, -0.0001048100000000 ] - [ -0.0001319400000000, -0.0000732400000000, 0.0000919200000000 ] - [ 0.0001761400000000, 0.0003694600000000, 0.0001320200000000 ] - [ -0.0000606700000000, -0.0000450900000000, 0.0000071800000000 ] - [ -0.0000138100000000, -0.0000200400000000, -0.0000249200000000 ] - [ -0.0000319000000000, -0.0000167300000000, -0.0000393200000000 ] - [ -0.0000121300000000, -0.0000242100000000, -0.0000424600000000 ] - [ -0.0000446300000000, -0.0000500000000000, 0.0000151900000000 ] - [ -0.0000121100000000, 0.0000208400000000, 0.0000388800000000 ] - [ -0.0000404600000000, 0.0000380900000000, -0.0000223900000000 ] - [ -0.0000416600000000, 0.0000618900000000, -0.0000153300000000 ] - [ -0.0000236500000000, 0.0000167100000000, 0.0000167500000000 ] - [ 0.0000179800000000, -0.0000260900000000, -0.0001526100000000 ] - [ -0.0001102100000000, 0.0003786200000000, -0.0000296400000000 ] - [ 0.0000499900000000, 0.0001492300000000, -0.0000824000000000 ] - [ -0.0000562700000000, 0.0000788100000000, -0.0000508700000000 ] - [ 0.0000841300000000, -0.0009148000000000, -0.0005284900000000 ] - [ -0.0002265600000000, -0.0002204200000000, -0.0002374500000000 ] - [ -0.0002260900000000, -0.0002198300000000, 0.0002384500000000 ] - [ 0.0000877900000000, -0.0009265100000000, 0.0005452100000000 ] - [ 0.0000216300000000, -0.0000046200000000, 0.0000136900000000 ] - [ -0.0000065600000000, 0.0000074100000000, 0.0000201200000000 ] - [ -0.0000067600000000, 0.0000073100000000, -0.0000190100000000 ] - [ 0.0000217000000000, -0.0000057700000000, -0.0000118800000000 ] - [ -0.0063575900000000, 0.0028783900000000, -0.0000396100000000 ] - [ 0.0002924300000000, -0.0003669800000000, -0.0000013600000000 ] - [ -0.0002054100000000, -0.0004430600000000, -0.0000003200000000 ] - [ 0.0000559700000000, -0.0000369700000000, 0.0000003400000000 ] - [ -0.0000256500000000, -0.0000312300000000, 0.0000015400000000 ] - [ -0.0000232100000000, 0.0000062400000000, 0.0000009300000000 ] - [ -0.0000038700000000, -0.0000207000000000, 0.0000017100000000 ] - [ 0.0000330000000000, 0.0000255500000000, 0.0000010700000000 ] - [ -0.0002680300000000, 0.0004857700000000, 0.0005301200000000 ] - [ -0.0000013800000000, -0.0000391500000000, -0.0000544500000000 ] - [ -0.0002638500000000, 0.0004834600000000, -0.0005274600000000 ] - [ 0.0000028800000000, -0.0000403900000000, 0.0000580700000000 ] - [ 0.0000015700000000, -0.0000009000000000, -0.0000010400000000 ] - [ -0.0000036000000000, -0.0000017600000000, 0.0000023600000000 ] - [ 0.0000014600000000, -0.0000010500000000, 0.0000023800000000 ] - [ -0.0000034400000000, -0.0000018200000000, -0.0000010800000000 ] - [ 0.0007440700000000, -0.0006832500000000, 0.0007530400000000 ] - [ 0.0007408700000000, -0.0006916000000000, -0.0007540000000000 ] - [ 0.0000282800000000, -0.0000565700000000, -0.0000115100000000 ] - [ 0.0000278700000000, -0.0000535900000000, 0.0000137100000000 ] - [ 0.0000066500000000, 0.0000057900000000, 0.0000041000000000 ] - [ 0.0000068100000000, 0.0000057800000000, -0.0000026200000000 ] - [ -0.0000044300000000, 0.0000011600000000, -0.0000013000000000 ] - [ -0.0000041200000000, 0.0000014400000000, 0.0000026400000000 ] - [ -0.0413400100000000, -0.0034081500000000, -0.0006695100000000 ] - [ 0.0004237600000000, -0.0000011000000000, -0.0005959200000000 ] - [ -0.0000066800000000, -0.0000017200000000, -0.0005864200000000 ] - [ 0.0000569400000000, 0.0000214000000000, -0.0005886800000000 ] - [ 0.0000015500000000, -0.0000025600000000, -0.0005889000000000 ] - [ 0.0000017000000000, 0.0000012200000000, -0.0005906200000000 ] - [ -0.0000012000000000, 0.0000008100000000, -0.0005890400000000 ] - [ -0.0000002700000000, -0.0000027600000000, -0.0005891000000000 ] - [ 0.0007042100000000, 0.0007596200000000, 0.0000845500000000 ] - [ 0.0007026800000000, -0.0007634200000000, 0.0002893800000000 ] - [ 0.0007062200000000, -0.0007617400000000, 0.0008905500000000 ] - [ 0.0007050900000000, 0.0007647400000000, 0.0010985000000000 ] - [ -0.0000014000000000, 0.0000020900000000, 0.0005903300000000 ] - [ -0.0000013400000000, -0.0000025000000000, 0.0005898000000000 ] - [ -0.0000009500000000, -0.0000025600000000, 0.0005915200000000 ] - [ -0.0000008200000000, 0.0000015000000000, 0.0005909900000000 ] - [ 0.0004440900000000, 0.0004089400000000, -0.0007029300000000 ] - [ 0.0004407100000000, 0.0004058200000000, 0.0007114200000000 ] - [ 0.0000245400000000, -0.0000467400000000, 0.0000619300000000 ] - [ 0.0000219900000000, -0.0000458600000000, -0.0000597600000000 ] - [ 0.0000066800000000, -0.0000072100000000, 0.0000041300000000 ] - [ 0.0000069500000000, -0.0000072000000000, -0.0000032800000000 ] - [ -0.0000031000000000, 0.0000039800000000, 0.0000052100000000 ] - [ -0.0000054900000000, 0.0000042100000000, -0.0000041800000000 ] - [ -0.0010759300000000, -0.0004779900000000, 0.0003263600000000 ] - [ 0.0000167700000000, 0.0000516800000000, -0.0000681400000000 ] - [ -0.0010715900000000, -0.0004797100000000, -0.0003247600000000 ] - [ 0.0000168200000000, 0.0000522300000000, 0.0000709400000000 ] - [ -0.0000069500000000, 0.0000033400000000, 0.0000031600000000 ] - [ 0.0000049600000000, -0.0000042000000000, 0.0000065900000000 ] - [ -0.0000072400000000, 0.0000056300000000, -0.0000021800000000 ] - [ 0.0000049100000000, -0.0000049300000000, -0.0000055700000000 ] - [ 0.0000095600000000, 0.0000253400000000, -0.0005948800000000 ] - [ 0.0000093900000000, 0.0000261600000000, -0.0005599400000000 ] - [ 0.0000080700000000, 0.0000246500000000, -0.0006181600000000 ] - [ 0.0000098900000000, 0.0000264200000000, -0.0005815300000000 ] - [ 0.0000103700000000, 0.0000259000000000, -0.0006252100000000 ] - [ 0.0000086700000000, 0.0000258600000000, -0.0005932600000000 ] - [ 0.0000085300000000, 0.0000247000000000, -0.0005817200000000 ] - [ 0.0000090100000000, 0.0000259700000000, -0.0005533300000000 ] - [ 0.0000280900000000, -0.0000002400000000, 0.0005864500000000 ] - [ -0.0000016500000000, 0.0000534100000000, 0.0005904200000000 ] - [ -0.0001697600000000, -0.0000539300000000, 0.0005896600000000 ] - [ 0.0000027600000000, -0.0000004500000000, 0.0005898700000000 ] - [ -0.0000330700000000, 0.0000000700000000, 0.0005944300000000 ] - [ 0.0000140100000000, 0.0000028200000000, 0.0005913500000000 ] - [ -0.0000694000000000, -0.0000032000000000, 0.0005911900000000 ] - [ 0.0000028100000000, -0.0000007000000000, 0.0005903500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0097320000000000, -0.0097320000000000, 0.0071651000000000 ] - [ 0.0000194500000000, -0.0000726600000000, 0.0000700100000000 ] - [ 0.0000726600000000, -0.0000194500000000, 0.0000700100000000 ] - [ 0.0000636200000000, -0.0000636200000000, 0.0000976800000000 ] - [ 0.0000415700000000, -0.0000415700000000, -0.0000293800000000 ] - [ 0.0000488300000000, -0.0000495400000000, -0.0000249200000000 ] - [ 0.0000495400000000, -0.0000488300000000, -0.0000249200000000 ] - [ 0.0000453700000000, -0.0000453700000000, -0.0000250500000000 ] - [ 0.0089734500000000, 0.0089734500000000, 0.0067604200000000 ] - [ -0.0000563800000000, 0.0000777900000000, 0.0000913700000000 ] - [ 0.0000777900000000, -0.0000563800000000, 0.0000913700000000 ] - [ -0.0000207400000000, -0.0000207400000000, -0.0000120000000000 ] - [ 0.0000086200000000, 0.0000086200000000, -0.0000608300000000 ] - [ 0.0000142100000000, 0.0000160000000000, -0.0000497900000000 ] - [ 0.0000160000000000, 0.0000142100000000, -0.0000497900000000 ] - [ 0.0000035700000000, 0.0000035700000000, -0.0000595600000000 ] - [ -0.0089734500000000, -0.0089734500000000, 0.0067604200000000 ] - [ 0.0000563800000000, -0.0000777900000000, 0.0000913700000000 ] - [ -0.0000777900000000, 0.0000563800000000, 0.0000913700000000 ] - [ 0.0000207400000000, 0.0000207400000000, -0.0000120000000000 ] - [ -0.0000086200000000, -0.0000086200000000, -0.0000608300000000 ] - [ -0.0000142100000000, -0.0000160000000000, -0.0000497900000000 ] - [ -0.0000160000000000, -0.0000142100000000, -0.0000497900000000 ] - [ -0.0000035700000000, -0.0000035700000000, -0.0000595600000000 ] - [ -0.0097320000000000, 0.0097320000000000, 0.0071651000000000 ] - [ -0.0000194500000000, 0.0000726600000000, 0.0000700100000000 ] - [ -0.0000726600000000, 0.0000194500000000, 0.0000700100000000 ] - [ -0.0000636200000000, 0.0000636200000000, 0.0000976800000000 ] - [ -0.0000415700000000, 0.0000415700000000, -0.0000293800000000 ] - [ -0.0000488300000000, 0.0000495400000000, -0.0000249200000000 ] - [ -0.0000495400000000, 0.0000488300000000, -0.0000249200000000 ] - [ -0.0000453700000000, 0.0000453700000000, -0.0000250500000000 ] - [ 0.0000183700000000, -0.0000183700000000, 0.0000000800000000 ] - [ 0.0000516400000000, -0.0000360600000000, -0.0000350400000000 ] - [ 0.0000360600000000, -0.0000516400000000, -0.0000350400000000 ] - [ 0.0000515100000000, -0.0000515100000000, -0.0000257000000000 ] - [ -0.0001425200000000, 0.0001425200000000, 0.0002191900000000 ] - [ 0.0000272200000000, -0.0002422400000000, 0.0000155000000000 ] - [ 0.0002422400000000, -0.0000272200000000, 0.0000155000000000 ] - [ 0.0000310700000000, -0.0000310700000000, 0.0000278400000000 ] - [ 0.0003412800000000, 0.0003412800000000, 0.0001913400000000 ] - [ 0.0001936700000000, 0.0001616400000000, 0.0000017500000000 ] - [ 0.0001616400000000, 0.0001936700000000, 0.0000017500000000 ] - [ -0.0000100100000000, -0.0000100100000000, -0.0000410100000000 ] - [ 0.0000162000000000, 0.0000162000000000, -0.0000462300000000 ] - [ 0.0000115800000000, 0.0000084600000000, -0.0000493300000000 ] - [ 0.0000084600000000, 0.0000115800000000, -0.0000493300000000 ] - [ 0.0000115400000000, 0.0000115400000000, -0.0000420900000000 ] - [ -0.0003412800000000, -0.0003412800000000, 0.0001913400000000 ] - [ -0.0001936700000000, -0.0001616400000000, 0.0000017500000000 ] - [ -0.0001616400000000, -0.0001936700000000, 0.0000017500000000 ] - [ 0.0000100100000000, 0.0000100100000000, -0.0000410100000000 ] - [ -0.0000162000000000, -0.0000162000000000, -0.0000462300000000 ] - [ -0.0000115800000000, -0.0000084600000000, -0.0000493300000000 ] - [ -0.0000084600000000, -0.0000115800000000, -0.0000493300000000 ] - [ -0.0000115400000000, -0.0000115400000000, -0.0000420900000000 ] - [ -0.0000183700000000, 0.0000183700000000, 0.0000000800000000 ] - [ -0.0000516400000000, 0.0000360600000000, -0.0000350400000000 ] - [ -0.0000360600000000, 0.0000516400000000, -0.0000350400000000 ] - [ -0.0000515100000000, 0.0000515100000000, -0.0000257000000000 ] - [ 0.0001425200000000, -0.0001425200000000, 0.0002191900000000 ] - [ -0.0000272200000000, 0.0002422400000000, 0.0000155000000000 ] - [ -0.0002422400000000, 0.0000272200000000, 0.0000155000000000 ] - [ -0.0000310700000000, 0.0000310700000000, 0.0000278400000000 ] - [ -0.0006995800000000, -0.0006995800000000, 0.0002503800000000 ] - [ -0.0001775000000000, 0.0001775000000000, -0.0002290100000000 ] - [ 0.0001775000000000, -0.0001775000000000, -0.0002290100000000 ] - [ 0.0006995800000000, 0.0006995800000000, 0.0002503800000000 ] - [ -0.0000118900000000, -0.0000118900000000, 0.0000813200000000 ] - [ 0.0000035900000000, -0.0000035900000000, 0.0000845600000000 ] - [ -0.0000035900000000, 0.0000035900000000, 0.0000845600000000 ] - [ 0.0000118900000000, 0.0000118900000000, 0.0000813200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0251607600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004208600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004208600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000622800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000804500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000899800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000899800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000545400000000 ] - [ -0.0005238000000000, 0.0007682300000000, 0.0005797400000000 ] - [ -0.0000313900000000, -0.0000310200000000, -0.0000173100000000 ] - [ 0.0005238000000000, -0.0007682300000000, 0.0005797400000000 ] - [ 0.0000313900000000, 0.0000310200000000, -0.0000173100000000 ] - [ 0.0000038500000000, 0.0000019900000000, 0.0000098900000000 ] - [ -0.0000014100000000, -0.0000001800000000, 0.0000133800000000 ] - [ -0.0000038500000000, -0.0000019900000000, 0.0000098900000000 ] - [ 0.0000014100000000, 0.0000001800000000, 0.0000133800000000 ] - [ 0.0007682300000000, -0.0005238000000000, 0.0005797400000000 ] - [ -0.0007682300000000, 0.0005238000000000, 0.0005797400000000 ] - [ -0.0000310200000000, -0.0000313900000000, -0.0000173100000000 ] - [ 0.0000310200000000, 0.0000313900000000, -0.0000173100000000 ] - [ 0.0000019900000000, 0.0000038500000000, 0.0000098900000000 ] - [ -0.0000019900000000, -0.0000038500000000, 0.0000098900000000 ] - [ -0.0000001800000000, -0.0000014100000000, 0.0000133800000000 ] - [ 0.0000001800000000, 0.0000014100000000, 0.0000133800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0577582700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006292300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006292300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007287500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005930000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005753500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005753500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005784000000000 ] - [ 0.0003000000000000, 0.0003000000000000, 0.0002147900000000 ] - [ 0.0005069600000000, -0.0005069600000000, 0.0002122100000000 ] - [ -0.0005069600000000, 0.0005069600000000, 0.0002122100000000 ] - [ -0.0003000000000000, -0.0003000000000000, 0.0002147900000000 ] - [ 0.0000005300000000, 0.0000005300000000, 0.0005982200000000 ] - [ 0.0000003300000000, -0.0000003300000000, 0.0005987000000000 ] - [ -0.0000003300000000, 0.0000003300000000, 0.0005987000000000 ] - [ -0.0000005300000000, -0.0000005300000000, 0.0005982200000000 ] - [ -0.0006637000000000, -0.0005851200000000, 0.0005042700000000 ] - [ 0.0006637000000000, 0.0005851200000000, 0.0005042700000000 ] - [ 0.0000016800000000, 0.0000519300000000, 0.0000075200000000 ] - [ -0.0000016800000000, -0.0000519300000000, 0.0000075200000000 ] - [ -0.0000018600000000, 0.0000021400000000, 0.0000108200000000 ] - [ 0.0000018600000000, -0.0000021400000000, 0.0000108200000000 ] - [ 0.0000057700000000, -0.0000035200000000, 0.0000122400000000 ] - [ -0.0000057700000000, 0.0000035200000000, 0.0000122400000000 ] - [ -0.0005851200000000, -0.0006637000000000, 0.0005042700000000 ] - [ 0.0000519300000000, 0.0000016800000000, 0.0000075200000000 ] - [ 0.0005851200000000, 0.0006637000000000, 0.0005042700000000 ] - [ -0.0000519300000000, -0.0000016800000000, 0.0000075200000000 ] - [ 0.0000021400000000, -0.0000018600000000, 0.0000108200000000 ] - [ -0.0000035200000000, 0.0000057700000000, 0.0000122400000000 ] - [ -0.0000021400000000, 0.0000018600000000, 0.0000108200000000 ] - [ 0.0000035200000000, -0.0000057700000000, 0.0000122400000000 ] - [ 0.0000350600000000, 0.0000350600000000, -0.0006062200000000 ] - [ 0.0000062000000000, -0.0000062000000000, -0.0005258200000000 ] - [ -0.0000062000000000, 0.0000062000000000, -0.0005258200000000 ] - [ -0.0000350600000000, -0.0000350600000000, -0.0006062200000000 ] - [ 0.0000065900000000, 0.0000065900000000, -0.0006103500000000 ] - [ -0.0000296500000000, 0.0000296500000000, -0.0005224500000000 ] - [ 0.0000296500000000, -0.0000296500000000, -0.0005224500000000 ] - [ -0.0000065900000000, -0.0000065900000000, -0.0006103500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006502900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006502900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007087600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005763600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005763600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005770500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0092020200000000, 0.0092020200000000, -0.0068254900000000 ] - [ 0.0000341500000000, 0.0000168300000000, -0.0000450800000000 ] - [ -0.0000168300000000, -0.0000341500000000, -0.0000450800000000 ] - [ -0.0000070100000000, 0.0000070100000000, -0.0000731900000000 ] - [ 0.0000133300000000, -0.0000133300000000, 0.0000552900000000 ] - [ 0.0000071800000000, -0.0000054100000000, 0.0000494700000000 ] - [ 0.0000054100000000, -0.0000071800000000, 0.0000494700000000 ] - [ 0.0000163500000000, -0.0000163500000000, 0.0000487800000000 ] - [ -0.0092981400000000, -0.0092981400000000, -0.0069853400000000 ] - [ 0.0001143400000000, -0.0000258100000000, -0.0001300600000000 ] - [ -0.0000258100000000, 0.0001143400000000, -0.0001300600000000 ] - [ 0.0000742200000000, 0.0000742200000000, -0.0000215900000000 ] - [ 0.0000504600000000, 0.0000504600000000, 0.0000283100000000 ] - [ 0.0000449300000000, 0.0000431800000000, 0.0000155000000000 ] - [ 0.0000431800000000, 0.0000449300000000, 0.0000155000000000 ] - [ 0.0000528800000000, 0.0000528800000000, 0.0000245000000000 ] - [ 0.0092981400000000, 0.0092981400000000, -0.0069853400000000 ] - [ -0.0001143400000000, 0.0000258100000000, -0.0001300600000000 ] - [ 0.0000258100000000, -0.0001143400000000, -0.0001300600000000 ] - [ -0.0000742200000000, -0.0000742200000000, -0.0000215900000000 ] - [ -0.0000504600000000, -0.0000504600000000, 0.0000283100000000 ] - [ -0.0000449300000000, -0.0000431800000000, 0.0000155000000000 ] - [ -0.0000431800000000, -0.0000449300000000, 0.0000155000000000 ] - [ -0.0000528800000000, -0.0000528800000000, 0.0000245000000000 ] - [ 0.0092020200000000, -0.0092020200000000, -0.0068254900000000 ] - [ -0.0000341500000000, -0.0000168300000000, -0.0000450800000000 ] - [ 0.0000168300000000, 0.0000341500000000, -0.0000450800000000 ] - [ 0.0000070100000000, -0.0000070100000000, -0.0000731900000000 ] - [ -0.0000133300000000, 0.0000133300000000, 0.0000552900000000 ] - [ -0.0000071800000000, 0.0000054100000000, 0.0000494700000000 ] - [ -0.0000054100000000, 0.0000071800000000, 0.0000494700000000 ] - [ -0.0000163500000000, 0.0000163500000000, 0.0000487800000000 ] - [ 0.0000384300000000, -0.0000384300000000, 0.0000243800000000 ] - [ 0.0000074400000000, -0.0000228900000000, 0.0000598600000000 ] - [ 0.0000228900000000, -0.0000074400000000, 0.0000598600000000 ] - [ 0.0000061200000000, -0.0000061200000000, 0.0000496500000000 ] - [ 0.0001903200000000, -0.0001903200000000, -0.0002063900000000 ] - [ 0.0000279800000000, 0.0001871300000000, 0.0000176600000000 ] - [ -0.0001871300000000, -0.0000279800000000, 0.0000176600000000 ] - [ 0.0000199800000000, -0.0000199800000000, 0.0000059000000000 ] - [ -0.0002683800000000, -0.0002683800000000, -0.0002057600000000 ] - [ -0.0001330500000000, -0.0001049700000000, -0.0000332700000000 ] - [ -0.0001049700000000, -0.0001330500000000, -0.0000332700000000 ] - [ 0.0000667300000000, 0.0000667300000000, 0.0000097800000000 ] - [ 0.0000374600000000, 0.0000374600000000, 0.0000115900000000 ] - [ 0.0000440000000000, 0.0000465700000000, 0.0000165500000000 ] - [ 0.0000465700000000, 0.0000440000000000, 0.0000165500000000 ] - [ 0.0000489400000000, 0.0000489400000000, 0.0000111100000000 ] - [ 0.0002683800000000, 0.0002683800000000, -0.0002057600000000 ] - [ 0.0001330500000000, 0.0001049700000000, -0.0000332700000000 ] - [ 0.0001049700000000, 0.0001330500000000, -0.0000332700000000 ] - [ -0.0000667300000000, -0.0000667300000000, 0.0000097800000000 ] - [ -0.0000374600000000, -0.0000374600000000, 0.0000115900000000 ] - [ -0.0000440000000000, -0.0000465700000000, 0.0000165500000000 ] - [ -0.0000465700000000, -0.0000440000000000, 0.0000165500000000 ] - [ -0.0000489400000000, -0.0000489400000000, 0.0000111100000000 ] - [ -0.0000384300000000, 0.0000384300000000, 0.0000243800000000 ] - [ -0.0000074400000000, 0.0000228900000000, 0.0000598600000000 ] - [ -0.0000228900000000, 0.0000074400000000, 0.0000598600000000 ] - [ -0.0000061200000000, 0.0000061200000000, 0.0000496500000000 ] - [ -0.0001903200000000, 0.0001903200000000, -0.0002063900000000 ] - [ -0.0000279800000000, -0.0001871300000000, 0.0000176600000000 ] - [ 0.0001871300000000, 0.0000279800000000, 0.0000176600000000 ] - [ -0.0000199800000000, 0.0000199800000000, 0.0000059000000000 ] - [ 0.0007010600000000, 0.0007010600000000, -0.0002610200000000 ] - [ 0.0001797300000000, -0.0001797300000000, 0.0002273200000000 ] - [ -0.0001797300000000, 0.0001797300000000, 0.0002273200000000 ] - [ -0.0007010600000000, -0.0007010600000000, -0.0002610200000000 ] - [ 0.0000113500000000, 0.0000113500000000, -0.0000852600000000 ] - [ -0.0000042500000000, 0.0000042500000000, -0.0000899000000000 ] - [ 0.0000042500000000, -0.0000042500000000, -0.0000899000000000 ] - [ -0.0000113500000000, -0.0000113500000000, -0.0000852600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0242735400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004164700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004164700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000668400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000847400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000957200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000957200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000600300000000 ] - [ 0.0005308300000000, -0.0007700700000000, -0.0005803300000000 ] - [ 0.0000289200000000, 0.0000318000000000, 0.0000144600000000 ] - [ -0.0005308300000000, 0.0007700700000000, -0.0005803300000000 ] - [ -0.0000289200000000, -0.0000318000000000, 0.0000144600000000 ] - [ -0.0000025900000000, -0.0000022000000000, -0.0000150000000000 ] - [ 0.0000004200000000, 0.0000004600000000, -0.0000183700000000 ] - [ 0.0000025900000000, 0.0000022000000000, -0.0000150000000000 ] - [ -0.0000004200000000, -0.0000004600000000, -0.0000183700000000 ] - [ -0.0007700700000000, 0.0005308300000000, -0.0005803300000000 ] - [ 0.0007700700000000, -0.0005308300000000, -0.0005803300000000 ] - [ 0.0000318000000000, 0.0000289200000000, 0.0000144600000000 ] - [ -0.0000318000000000, -0.0000289200000000, 0.0000144600000000 ] - [ -0.0000022000000000, -0.0000025900000000, -0.0000150000000000 ] - [ 0.0000022000000000, 0.0000025900000000, -0.0000150000000000 ] - [ 0.0000004600000000, 0.0000004200000000, -0.0000183700000000 ] - [ -0.0000004600000000, -0.0000004200000000, -0.0000183700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0559405400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005486500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005486500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004560900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005796000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006035100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006035100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006087300000000 ] - [ -0.0003000400000000, -0.0003000400000000, 0.0009594000000000 ] - [ -0.0005078800000000, 0.0005078800000000, 0.0009608000000000 ] - [ 0.0005078800000000, -0.0005078800000000, 0.0009608000000000 ] - [ 0.0003000400000000, 0.0003000400000000, 0.0009594000000000 ] - [ -0.0000002100000000, -0.0000002100000000, 0.0005716200000000 ] - [ -0.0000000400000000, 0.0000000400000000, 0.0005719700000000 ] - [ 0.0000000400000000, -0.0000000400000000, 0.0005719700000000 ] - [ 0.0000002100000000, 0.0000002100000000, 0.0005716200000000 ] - [ 0.0006678400000000, 0.0005865000000000, -0.0005112700000000 ] - [ -0.0006678400000000, -0.0005865000000000, -0.0005112700000000 ] - [ -0.0000005200000000, -0.0000524900000000, -0.0000112200000000 ] - [ 0.0000005200000000, 0.0000524900000000, -0.0000112200000000 ] - [ 0.0000011300000000, -0.0000022600000000, -0.0000156200000000 ] - [ -0.0000011300000000, 0.0000022600000000, -0.0000156200000000 ] - [ -0.0000014700000000, 0.0000035400000000, -0.0000169500000000 ] - [ 0.0000014700000000, -0.0000035400000000, -0.0000169500000000 ] - [ 0.0005865000000000, 0.0006678400000000, -0.0005112700000000 ] - [ -0.0000524900000000, -0.0000005200000000, -0.0000112200000000 ] - [ -0.0005865000000000, -0.0006678400000000, -0.0005112700000000 ] - [ 0.0000524900000000, 0.0000005200000000, -0.0000112200000000 ] - [ -0.0000022600000000, 0.0000011300000000, -0.0000156200000000 ] - [ 0.0000035400000000, -0.0000014700000000, -0.0000169500000000 ] - [ 0.0000022600000000, -0.0000011300000000, -0.0000156200000000 ] - [ -0.0000035400000000, 0.0000014700000000, -0.0000169500000000 ] - [ -0.0000362500000000, -0.0000362500000000, -0.0005710200000000 ] - [ -0.0000067200000000, 0.0000067200000000, -0.0006487100000000 ] - [ 0.0000067200000000, -0.0000067200000000, -0.0006487100000000 ] - [ 0.0000362500000000, 0.0000362500000000, -0.0005710200000000 ] - [ -0.0000065800000000, -0.0000065800000000, -0.0005751900000000 ] - [ 0.0000278000000000, -0.0000278000000000, -0.0006536200000000 ] - [ -0.0000278000000000, 0.0000278000000000, -0.0006536200000000 ] - [ 0.0000065800000000, 0.0000065800000000, -0.0005751900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000276300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005221200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005221200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005816600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005020500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005988400000000 ]