# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb055b81-d81d-42b0-95f4-11a63a3a1480/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 BaTa2Bi2O9 / I4/mmm (139) / materials id 23611](https://mdr.nims.go.jp/datasets/32fe6082-4991-4d08-9b83-e1713a5c8f5f) ## 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: "I4/mmm" number: 139 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, 1 ]primitive_cell: lattice: - [ -1.967290435000000, 1.967290435000000, 12.297865130000000 ] # a - [ 1.967290435000000, -1.967290435000000, 12.297865130000000 ] # b - [ 1.967290435000000, 1.967290435000000, -12.297865130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.081736630000000, 0.581736630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.581736630000000, 0.081736630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.918263370000000, 0.418263370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.418263370000000, 0.918263370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.334663940000000, 0.334663940000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.665336060000000, 0.665336060000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ta # 11 coordinates: [ 0.410873560000000, 0.410873560000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.589126440000000, 0.589126440000000, 0.000000000000000 ] mass: 180.947880 - symbol: Bi # 13 coordinates: [ 0.200959780000000, 0.200959780000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.799040220000000, 0.799040220000000, 0.000000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.254156677176138, 0.040657463284442 ] # a* - [ 0.254156677176138, 0.000000000000000, 0.040657463284442 ] # b* - [ 0.254156677176138, 0.254156677176138, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.934580870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.934580870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.595730260000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334663940000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.165336060000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.834663940000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665336060000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ta # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.410873560000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.089126440000000 ] mass: 180.947880 reduced_to: 22 - symbol: Ta # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.910873560000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589126440000000 ] mass: 180.947880 reduced_to: 22 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200959780000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299040220000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700959780000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799040220000000 ] mass: 208.980400 reduced_to: 26supercell: lattice: - [ 7.869161740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.869161740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.595730260000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.081736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.418263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.334663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.334663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.165336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.165336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.165336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.165336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.581736630000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.918263370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.834663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.834663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.834663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.834663940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.665336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.665336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665336060000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ta # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.410873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.410873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.410873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.410873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.089126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.089126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.089126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.089126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.910873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.910873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.910873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.910873560000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.589126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.589126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.589126440000000 ] mass: 180.947880 reduced_to: 85 - symbol: Bi # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.299040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.299040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.299040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.299040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.700959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.700959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.700959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.700959780000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799040220000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.799040220000000 ] mass: 208.980400 reduced_to: 101born_effective_charge:- # 1 (O) - [ -1.804014610000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -6.161373080000000, -0.000000000000003 ] - [ -0.000000000000000, 0.000000000000000, -1.788332460000000 ]- # 2 (O) - [ -6.161373080000001, 0.000000000000000, -0.000000000000003 ] - [ 0.000000000000000, -1.804014610000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.788332460000000 ]- # 3 (O) - [ -1.804014610000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -6.161373080000000, -0.000000000000005 ] - [ -0.000000000000000, 0.000000000000000, -1.788332460000000 ]- # 4 (O) - [ -6.161373080000001, 0.000000000000000, -0.000000000000003 ] - [ 0.000000000000000, -1.804014610000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.788332460000000 ]- # 5 (O) - [ -3.164772790000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.164772790000000, -0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -2.123597290000000 ]- # 6 (O) - [ -2.323501170000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.323501170000000, 0.000000000000002 ] - [ 0.000000000000000, -0.000000000000000, -5.071725180000000 ]- # 7 (O) - [ -2.274624160000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.274624160000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, -4.338488480000000 ]- # 8 (O) - [ -2.274624160000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -2.274624160000000, 0.000000000000002 ] - [ 0.000000000000000, -0.000000000000000, -4.338488480000000 ]- # 9 (O) - [ -3.164772790000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.164772790000000, -0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -2.123597290000000 ]- # 10 (Ba) - [ 2.809457120000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.809457120000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.836834740000000 ]- # 11 (Ta) - [ 7.971188910000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.971188910000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 7.512979970000000 ]- # 12 (Ta) - [ 7.971188910000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.971188910000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, 7.512979970000000 ]- # 13 (Bi) - [ 5.190617760000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.190617760000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, 3.643215930000000 ]- # 14 (Bi) - [ 5.190617760000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.190617760000000, 0.000000000000002 ] - [ 0.000000000000000, -0.000000000000000, 3.643215930000000 ]dielectric_constant: - [ 6.415754760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.415754760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.858502250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0529806600000000, 0.0000000000000000, 0.0047237800000000 ] - [ 0.0033977900000000, 0.0000000000000000, 0.0044392300000000 ] - [ 0.0048088900000000, 0.0000000000000000, 0.0044659100000000 ] - [ 0.0045842000000000, 0.0000000000000000, 0.0044287600000000 ] - [ 0.0133962000000000, -0.0124971800000000, 0.0042926700000000 ] - [ 0.0134744700000000, 0.0127112800000000, 0.0045653800000000 ] - [ 0.0133962000000000, 0.0124971800000000, 0.0042926700000000 ] - [ 0.0134744700000000, -0.0127112800000000, 0.0045653800000000 ] - [ 0.0000005900000000, 0.0000158400000000, -0.0044297700000000 ] - [ 0.0000001700000000, -0.0000168800000000, -0.0044299100000000 ] - [ 0.0000005900000000, -0.0000158400000000, -0.0044297700000000 ] - [ 0.0000001700000000, 0.0000168800000000, -0.0044299100000000 ] - [ 0.0000176700000000, 0.0000000000000000, -0.0044290800000000 ] - [ -0.0000181000000000, 0.0000000000000000, -0.0044291400000000 ] - [ -0.0000159000000000, 0.0000000000000000, -0.0044306300000000 ] - [ 0.0000159500000000, 0.0000000000000000, -0.0044298800000000 ] - [ 0.0000192000000000, -0.0004639500000000, -0.0002689300000000 ] - [ 0.0000266500000000, 0.0004747600000000, 0.0002697000000000 ] - [ 0.0000192000000000, 0.0004639500000000, -0.0002689300000000 ] - [ 0.0000266500000000, -0.0004747600000000, 0.0002697000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000073900000000 ] - [ 0.0000004200000000, 0.0000000000000000, -0.0000072900000000 ] - [ -0.0000001200000000, 0.0000000000000000, -0.0000107400000000 ] - [ -0.0000004200000000, 0.0000000000000000, 0.0000130700000000 ] - [ 0.0000029400000000, 0.0000000000000000, 0.0015597100000000 ] - [ 0.0000107100000000, 0.0000000000000000, 0.0014204100000000 ] - [ -0.0000062800000000, 0.0000000000000000, 0.0013970200000000 ] - [ -0.0000116300000000, 0.0000000000000000, 0.0015731800000000 ] - [ -0.0033467800000000, -0.0000081300000000, -0.0015476800000000 ] - [ 0.0010673800000000, -0.0000022400000000, -0.0014594800000000 ] - [ -0.0033467800000000, 0.0000081300000000, -0.0015476800000000 ] - [ 0.0010673800000000, 0.0000022400000000, -0.0014594800000000 ] - [ -0.0008493300000000, 0.0000000000000000, 0.0000014000000000 ] - [ 0.0011929300000000, 0.0000000000000000, -0.0000001200000000 ] - [ -0.0002624100000000, 0.0000000000000000, 0.0000000200000000 ] - [ 0.0000549900000000, 0.0000000000000000, -0.0000050100000000 ] - [ 0.0000001500000000, -0.0000002700000000, 0.0044294200000000 ] - [ 0.0000000000000000, 0.0000008600000000, 0.0044284000000000 ] - [ 0.0000001500000000, 0.0000002700000000, 0.0044294200000000 ] - [ 0.0000000000000000, -0.0000008600000000, 0.0044284000000000 ] - [ -0.0000010400000000, 0.0000000000000000, 0.0044273800000000 ] - [ 0.0000011100000000, 0.0000000000000000, 0.0044273400000000 ] - [ -0.0000001400000000, 0.0000000000000000, 0.0044300600000000 ] - [ -0.0000000900000000, 0.0000000000000000, 0.0044299600000000 ] - [ -0.0009319300000000, 0.0000000000000000, -0.0044248300000000 ] - [ 0.0024624600000000, 0.0000000000000000, -0.0044459000000000 ] - [ -0.0002367700000000, 0.0000000000000000, -0.0044177000000000 ] - [ 0.0003342300000000, 0.0000000000000000, -0.0044276200000000 ] - [ -0.0000140600000000, -0.0003574900000000, -0.0039103000000000 ] - [ -0.0000309200000000, 0.0003653500000000, -0.0049492000000000 ] - [ -0.0000140600000000, 0.0003574900000000, -0.0039103000000000 ] - [ -0.0000309200000000, -0.0003653500000000, -0.0049492000000000 ] - [ -0.0000018300000000, 0.0000000000000000, 0.0000027500000000 ] - [ 0.0000070400000000, 0.0000000000000000, 0.0000020100000000 ] - [ -0.0000200000000000, 0.0000000000000000, -0.0000015700000000 ] - [ 0.0000150700000000, 0.0000000000000000, -0.0000028400000000 ] - [ -0.0035175300000000, -0.0000230800000000, 0.0000622600000000 ] - [ 0.0019783300000000, 0.0000066000000000, -0.0000061500000000 ] - [ -0.0035175300000000, 0.0000230800000000, 0.0000622600000000 ] - [ 0.0019783300000000, -0.0000066000000000, -0.0000061500000000 ] - [ -0.0001176100000000, 0.0000022700000000, 0.0014971200000000 ] - [ 0.0000626100000000, 0.0000027300000000, 0.0014908400000000 ] - [ -0.0001176100000000, -0.0000022700000000, 0.0014971200000000 ] - [ 0.0000626100000000, -0.0000027300000000, 0.0014908400000000 ] - [ 0.0000003400000000, 0.0000000000000000, -0.0014976400000000 ] - [ 0.0000001500000000, 0.0000000000000000, -0.0015093400000000 ] - [ 0.0000000900000000, 0.0000000000000000, -0.0014852200000000 ] - [ -0.0000008800000000, 0.0000000000000000, -0.0014950800000000 ] - [ 0.0000000700000000, 0.0000157500000000, -0.0000016300000000 ] - [ -0.0000019100000000, 0.0000022900000000, 0.0000015400000000 ] - [ 0.0000000700000000, -0.0000157500000000, -0.0000016300000000 ] - [ -0.0000019100000000, -0.0000022900000000, 0.0000015400000000 ] - [ 0.0025056000000000, 0.0000000000000000, -0.0000720300000000 ] - [ 0.0027026400000000, 0.0000000000000000, -0.0001340700000000 ] - [ 0.0001235300000000, 0.0000000000000000, -0.0013736100000000 ] - [ 0.0001678300000000, 0.0000000000000000, 0.0013732800000000 ] - [ 0.0000017000000000, -0.0000004700000000, 0.0000007000000000 ] - [ -0.0000019000000000, -0.0000009200000000, 0.0000007600000000 ] - [ 0.0000017000000000, 0.0000004700000000, 0.0000007000000000 ] - [ -0.0000019000000000, 0.0000009200000000, 0.0000007600000000 ] - [ -0.0000013600000000, 0.0000000000000000, 0.0084170200000000 ] - [ 0.0000001100000000, 0.0000000000000000, 0.0085169100000000 ] - [ 0.0000001400000000, 0.0000000000000000, 0.0085209700000000 ] - [ -0.0000013800000000, 0.0000000000000000, 0.0084149400000000 ] - [ 0.0120676200000000, -0.0003570400000000, -0.0085108900000000 ] - [ -0.0177190800000000, -0.0000055200000000, -0.0084822200000000 ] - [ 0.0120676200000000, 0.0003570400000000, -0.0085108900000000 ] - [ -0.0177190800000000, 0.0000055200000000, -0.0084822200000000 ] - [ 0.0011285100000000, -0.0000071400000000, 0.0084359000000000 ] - [ -0.0011333600000000, -0.0000124600000000, 0.0084752800000000 ] - [ 0.0011285100000000, 0.0000071400000000, 0.0084359000000000 ] - [ -0.0011333600000000, 0.0000124600000000, 0.0084752800000000 ] - [ 0.0000008400000000, 0.0000000000000000, -0.0084675600000000 ] - [ -0.0000008100000000, 0.0000000000000000, -0.0084618700000000 ] - [ -0.0000005400000000, 0.0000000000000000, -0.0084651100000000 ] - [ 0.0000007500000000, 0.0000000000000000, -0.0084712000000000 ] - [ -0.0012136000000000, 0.0000000000000000, 0.0031207700000000 ] - [ -0.0011957400000000, 0.0000000000000000, -0.0037785000000000 ] - [ 0.0003257700000000, 0.0000000000000000, -0.0000989000000000 ] - [ 0.0003611700000000, 0.0000000000000000, -0.0005214600000000 ] - [ 0.0002121300000000, -0.0000014000000000, 0.0003178700000000 ] - [ -0.0002209400000000, -0.0000015300000000, 0.0003129200000000 ] - [ 0.0002121300000000, 0.0000014000000000, 0.0003178700000000 ] - [ -0.0002209400000000, 0.0000015300000000, 0.0003129200000000 ] - [ 0.0000025600000000, -0.0000016100000000, -0.0003128700000000 ] - [ -0.0000026200000000, -0.0000013100000000, -0.0003123900000000 ] - [ 0.0000025600000000, 0.0000016100000000, -0.0003128700000000 ] - [ -0.0000026200000000, 0.0000013100000000, -0.0003123900000000 ] - [ -0.0000115800000000, 0.0000000000000000, 0.0003008600000000 ] - [ -0.0000069600000000, 0.0000000000000000, 0.0003323800000000 ] - [ 0.0000031000000000, 0.0000000000000000, 0.0002532800000000 ] - [ 0.0000078000000000, 0.0000000000000000, 0.0003754500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.2880727000000000, 0.0035530200000000 ] - [ 0.0000000000000000, -0.0127442100000000, 0.0044088900000000 ] - [ 0.0000000000000000, 0.1028907700000000, 0.0043263300000000 ] - [ 0.0000000000000000, 0.0150272600000000, 0.0044204300000000 ] - [ -0.0292849200000000, 0.0134047100000000, 0.0019164200000000 ] - [ 0.0292849200000000, 0.0134047100000000, 0.0019164200000000 ] - [ 0.0289230800000000, 0.0134630800000000, 0.0068951900000000 ] - [ -0.0289230800000000, 0.0134630800000000, 0.0068951900000000 ] - [ 0.0000169100000000, 0.0000019500000000, -0.0044261400000000 ] - [ -0.0000169100000000, 0.0000019500000000, -0.0044261400000000 ] - [ -0.0000168000000000, 0.0000031900000000, -0.0044254800000000 ] - [ 0.0000168000000000, 0.0000031900000000, -0.0044254800000000 ] - [ 0.0000000000000000, 0.0000172400000000, -0.0044250100000000 ] - [ 0.0000000000000000, -0.0000172500000000, -0.0044251700000000 ] - [ 0.0000000000000000, -0.0000176900000000, -0.0044266000000000 ] - [ 0.0000000000000000, 0.0000177500000000, -0.0044259800000000 ] - [ -0.0008108200000000, 0.0002403000000000, 0.0001194800000000 ] - [ 0.0008108200000000, 0.0002403000000000, 0.0001194800000000 ] - [ 0.0007876100000000, 0.0002711200000000, -0.0001095600000000 ] - [ -0.0007876100000000, 0.0002711200000000, -0.0001095600000000 ] - [ -0.0000002200000000, 0.0000009000000000, 0.0000095100000000 ] - [ 0.0000002200000000, 0.0000009000000000, 0.0000095100000000 ] - [ 0.0000000900000000, 0.0000018600000000, 0.0000110200000000 ] - [ -0.0000000900000000, 0.0000018600000000, 0.0000110200000000 ] - [ -0.0000058800000000, -0.0000176800000000, 0.0014965100000000 ] - [ 0.0000058800000000, -0.0000176800000000, 0.0014965100000000 ] - [ 0.0000011500000000, 0.0000491100000000, 0.0014931500000000 ] - [ -0.0000011500000000, 0.0000491100000000, 0.0014931500000000 ] - [ 0.0000000000000000, 0.0113702600000000, 0.0247296200000000 ] - [ 0.0000000000000000, 0.0000216500000000, 0.0021093100000000 ] - [ 0.0000000000000000, 0.0114742700000000, -0.0272364700000000 ] - [ 0.0000000000000000, 0.0000477600000000, -0.0050546900000000 ] - [ 0.0000000000000000, -0.0021919000000000, 0.0000100700000000 ] - [ 0.0000000000000000, -0.0002645900000000, -0.0000153900000000 ] - [ 0.0000000000000000, 0.0026695400000000, 0.0000214300000000 ] - [ 0.0000000000000000, 0.0001506200000000, 0.0000118000000000 ] - [ 0.0000009000000000, 0.0000009500000000, 0.0044313800000000 ] - [ -0.0000009000000000, 0.0000009500000000, 0.0044313800000000 ] - [ -0.0000006300000000, 0.0000003400000000, 0.0044319700000000 ] - [ 0.0000006300000000, 0.0000003400000000, 0.0044319700000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0044303800000000 ] - [ 0.0000000000000000, -0.0000013600000000, 0.0044304000000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0044326600000000 ] - [ 0.0000000000000000, 0.0000016900000000, 0.0044325500000000 ] - [ 0.0000000000000000, -0.0036867400000000, -0.0044198700000000 ] - [ 0.0000000000000000, -0.0011316600000000, -0.0043940000000000 ] - [ 0.0000000000000000, 0.0048557300000000, -0.0044344900000000 ] - [ 0.0000000000000000, 0.0010135200000000, -0.0044333400000000 ] - [ -0.0009335100000000, -0.0000342200000000, -0.0052154300000000 ] - [ 0.0009335100000000, -0.0000342200000000, -0.0052154300000000 ] - [ 0.0009251100000000, -0.0000106100000000, -0.0036369700000000 ] - [ -0.0009251100000000, -0.0000106100000000, -0.0036369700000000 ] - [ 0.0000000000000000, -0.0001280000000000, 0.0000066700000000 ] - [ 0.0000000000000000, -0.0000581100000000, 0.0000061700000000 ] - [ 0.0000000000000000, 0.0001693000000000, 0.0000021900000000 ] - [ 0.0000000000000000, 0.0000503000000000, 0.0000015200000000 ] - [ 0.0000000000000000, 0.0119592400000000, -0.0221116900000000 ] - [ 0.0000000000000000, -0.0000213700000000, -0.0029625000000000 ] - [ 0.0000000000000000, 0.0120308000000000, 0.0218687500000000 ] - [ 0.0000000000000000, 0.0000253500000000, 0.0028980800000000 ] - [ 0.0000000000000000, 0.0002471500000000, -0.0006029900000000 ] - [ 0.0000000000000000, -0.0000024500000000, 0.0008185400000000 ] - [ 0.0000000000000000, 0.0002447500000000, 0.0035874900000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0021846600000000 ] - [ -0.0000002300000000, -0.0000048500000000, -0.0014944400000000 ] - [ 0.0000002300000000, -0.0000048500000000, -0.0014944400000000 ] - [ 0.0000005000000000, 0.0000079000000000, -0.0014826100000000 ] - [ -0.0000005000000000, 0.0000079000000000, -0.0014826100000000 ] - [ -0.0000468300000000, 0.0000125000000000, -0.0000232600000000 ] - [ 0.0000468300000000, 0.0000125000000000, -0.0000232600000000 ] - [ 0.0000471100000000, -0.0000033300000000, 0.0000310700000000 ] - [ -0.0000471100000000, -0.0000033300000000, 0.0000310700000000 ] - [ -0.0000775000000000, 0.0093352900000000, -0.0000607700000000 ] - [ 0.0000775000000000, 0.0093352900000000, -0.0000607700000000 ] - [ 0.0000135200000000, -0.0060308700000000, 0.0000366700000000 ] - [ -0.0000135200000000, -0.0060308700000000, 0.0000366700000000 ] - [ 0.0000000000000000, -0.0000003200000000, -0.0000023800000000 ] - [ 0.0000000000000000, -0.0000007600000000, -0.0000077800000000 ] - [ 0.0000000000000000, 0.0000005200000000, -0.0000073700000000 ] - [ 0.0000000000000000, 0.0000007500000000, -0.0000017200000000 ] - [ -0.0000005000000000, 0.0000007600000000, 0.0084538700000000 ] - [ 0.0000005000000000, 0.0000007600000000, 0.0084538700000000 ] - [ 0.0000010400000000, -0.0000063900000000, 0.0084535300000000 ] - [ -0.0000010400000000, -0.0000063900000000, 0.0084535300000000 ] - [ 0.0000000000000000, 0.0414701300000000, 0.0065080400000000 ] - [ 0.0000000000000000, -0.0006732900000000, -0.0095795700000000 ] - [ 0.0000000000000000, 0.0332571300000000, -0.0226775600000000 ] - [ 0.0000000000000000, -0.0007257700000000, -0.0072863800000000 ] - [ 0.0000000000000000, -0.0001424400000000, 0.0188650200000000 ] - [ 0.0000000000000000, 0.0000419300000000, 0.0102860900000000 ] - [ 0.0000000000000000, -0.0001747100000000, -0.0019183900000000 ] - [ 0.0000000000000000, -0.0000241400000000, 0.0066422300000000 ] - [ 0.0000008800000000, 0.0000008400000000, -0.0084792400000000 ] - [ -0.0000008800000000, 0.0000008400000000, -0.0084792400000000 ] - [ -0.0000004400000000, -0.0000028700000000, -0.0084824000000000 ] - [ 0.0000004400000000, -0.0000028700000000, -0.0084824000000000 ] - [ -0.0000100600000000, 0.0077765400000000, -0.0002556400000000 ] - [ 0.0000100600000000, 0.0077765400000000, -0.0002556400000000 ] - [ 0.0000351100000000, -0.0078896300000000, -0.0003441000000000 ] - [ -0.0000351100000000, -0.0078896300000000, -0.0003441000000000 ] - [ 0.0000000000000000, -0.0000455200000000, -0.0015580700000000 ] - [ 0.0000000000000000, 0.0000204000000000, 0.0000050900000000 ] - [ 0.0000000000000000, -0.0000548600000000, 0.0021579200000000 ] - [ 0.0000000000000000, -0.0000012600000000, 0.0006152900000000 ] - [ 0.0000000000000000, -0.0000018800000000, -0.0001724600000000 ] - [ 0.0000000000000000, -0.0000003200000000, -0.0002648400000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0004648200000000 ] - [ 0.0000000000000000, 0.0000014600000000, -0.0003738900000000 ] - [ 0.0000021500000000, 0.0005187300000000, 0.0003058300000000 ] - [ -0.0000021500000000, 0.0005187300000000, 0.0003058300000000 ] - [ 0.0000018400000000, -0.0005367100000000, 0.0003068000000000 ] - [ -0.0000018400000000, -0.0005367100000000, 0.0003068000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0540548900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017179100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032173100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027600900000000 ] - [ -0.0024369200000000, -0.0001595300000000, -0.0004584300000000 ] - [ 0.0024369200000000, -0.0001595300000000, -0.0004584300000000 ] - [ -0.0024369200000000, 0.0001595300000000, -0.0004584300000000 ] - [ 0.0024369200000000, 0.0001595300000000, -0.0004584300000000 ] - [ 0.0000002000000000, -0.0000008500000000, -0.0037836400000000 ] - [ -0.0000002000000000, -0.0000008500000000, -0.0037836400000000 ] - [ 0.0000002000000000, 0.0000008500000000, -0.0037836400000000 ] - [ -0.0000002000000000, 0.0000008500000000, -0.0037836400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037803300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037805400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037824000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037800100000000 ] - [ -0.0002587300000000, 0.0002438400000000, 0.0006810200000000 ] - [ 0.0002587300000000, 0.0002438400000000, 0.0006810200000000 ] - [ -0.0002587300000000, -0.0002438400000000, 0.0006810200000000 ] - [ 0.0002587300000000, -0.0002438400000000, 0.0006810200000000 ] - [ -0.0000003800000000, 0.0000000000000000, 0.0018430000000000 ] - [ 0.0000003800000000, 0.0000000000000000, 0.0018430000000000 ] - [ 0.0000002000000000, 0.0000000000000000, 0.0018417400000000 ] - [ -0.0000002000000000, 0.0000000000000000, 0.0018417400000000 ] - [ -0.0000253700000000, 0.0000000000000000, 0.0030802400000000 ] - [ 0.0000253700000000, 0.0000000000000000, 0.0030802400000000 ] - [ -0.0000175000000000, 0.0000000000000000, 0.0030733600000000 ] - [ 0.0000175000000000, 0.0000000000000000, 0.0030733600000000 ] - [ 0.0000000000000000, 0.0126188400000000, 0.0024494100000000 ] - [ 0.0000000000000000, 0.0001513400000000, -0.0044589900000000 ] - [ 0.0000000000000000, -0.0126188400000000, 0.0024494100000000 ] - [ 0.0000000000000000, -0.0001513400000000, -0.0044589900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007830600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009252000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011640900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006839900000000 ] - [ 0.0000004900000000, 0.0000008600000000, 0.0050792800000000 ] - [ -0.0000004900000000, 0.0000008600000000, 0.0050792800000000 ] - [ 0.0000004900000000, -0.0000008600000000, 0.0050792800000000 ] - [ -0.0000004900000000, -0.0000008600000000, 0.0050792800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050787300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050809100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050807800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029955100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023049000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026566300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047993100000000 ] - [ 0.0007895100000000, -0.0005174800000000, -0.0041730000000000 ] - [ -0.0007895100000000, -0.0005174800000000, -0.0041730000000000 ] - [ 0.0007895100000000, 0.0005174800000000, -0.0041730000000000 ] - [ -0.0007895100000000, 0.0005174800000000, -0.0041730000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007814200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007635400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007959100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007678100000000 ] - [ 0.0000000000000000, -0.0123972900000000, 0.0063789000000000 ] - [ 0.0000000000000000, -0.0012866200000000, -0.0035421100000000 ] - [ 0.0000000000000000, 0.0123972900000000, 0.0063789000000000 ] - [ 0.0000000000000000, 0.0012866200000000, -0.0035421100000000 ] - [ 0.0000000000000000, -0.0001618400000000, 0.0035165700000000 ] - [ 0.0000000000000000, -0.0001594900000000, 0.0023819800000000 ] - [ 0.0000000000000000, 0.0001618400000000, 0.0035165700000000 ] - [ 0.0000000000000000, 0.0001594900000000, 0.0023819800000000 ] - [ 0.0000037800000000, 0.0000000000000000, 0.0000687700000000 ] - [ -0.0000037800000000, 0.0000000000000000, 0.0000687700000000 ] - [ 0.0000027300000000, 0.0000000000000000, 0.0000831700000000 ] - [ -0.0000027300000000, 0.0000000000000000, 0.0000831700000000 ] - [ 0.0000425900000000, 0.0000060100000000, 0.0007673700000000 ] - [ -0.0000425900000000, 0.0000060100000000, 0.0007673700000000 ] - [ 0.0000425900000000, -0.0000060100000000, 0.0007673700000000 ] - [ -0.0000425900000000, -0.0000060100000000, 0.0007673700000000 ] - [ -0.0000852300000000, 0.0000000000000000, 0.0051698100000000 ] - [ 0.0000852300000000, 0.0000000000000000, 0.0051698100000000 ] - [ -0.0012740800000000, 0.0000000000000000, 0.0031052000000000 ] - [ 0.0012740800000000, 0.0000000000000000, 0.0031052000000000 ] - [ 0.0000000000000000, -0.0000013900000000, -0.0010282000000000 ] - [ 0.0000000000000000, -0.0000016700000000, -0.0010275000000000 ] - [ 0.0000000000000000, 0.0000013900000000, -0.0010282000000000 ] - [ 0.0000000000000000, 0.0000016700000000, -0.0010275000000000 ] - [ -0.0000001200000000, 0.0000000000000000, 0.0057310700000000 ] - [ 0.0000001200000000, 0.0000000000000000, 0.0057310700000000 ] - [ 0.0000031900000000, 0.0000000000000000, 0.0057315300000000 ] - [ -0.0000031900000000, 0.0000000000000000, 0.0057315300000000 ] - [ 0.0000000000000000, 0.0094269000000000, 0.0163326500000000 ] - [ 0.0000000000000000, 0.0007513000000000, -0.0017058500000000 ] - [ 0.0000000000000000, -0.0094269000000000, 0.0163326500000000 ] - [ 0.0000000000000000, -0.0007513000000000, -0.0017058500000000 ] - [ 0.0000000000000000, 0.0003095900000000, 0.0029981000000000 ] - [ 0.0000000000000000, 0.0019304700000000, 0.0085250300000000 ] - [ 0.0000000000000000, -0.0003095900000000, 0.0029981000000000 ] - [ 0.0000000000000000, -0.0019304700000000, 0.0085250300000000 ] - [ -0.0000001600000000, 0.0000000000000000, -0.0111903100000000 ] - [ 0.0000001600000000, 0.0000000000000000, -0.0111903100000000 ] - [ -0.0000012900000000, 0.0000000000000000, -0.0111917100000000 ] - [ 0.0000012900000000, 0.0000000000000000, -0.0111917100000000 ] - [ 0.0035864200000000, 0.0000000000000000, -0.0027542500000000 ] - [ -0.0035864200000000, 0.0000000000000000, -0.0027542500000000 ] - [ 0.0029828100000000, 0.0000000000000000, -0.0007938100000000 ] - [ -0.0029828100000000, 0.0000000000000000, -0.0007938100000000 ] - [ 0.0000000000000000, 0.0000679400000000, -0.0012164700000000 ] - [ 0.0000000000000000, -0.0001213400000000, -0.0006525700000000 ] - [ 0.0000000000000000, -0.0000679400000000, -0.0012164700000000 ] - [ 0.0000000000000000, 0.0001213400000000, -0.0006525700000000 ] - [ 0.0000000000000000, -0.0000074000000000, -0.0016704200000000 ] - [ 0.0000000000000000, -0.0000031200000000, -0.0015887500000000 ] - [ 0.0000000000000000, 0.0000074000000000, -0.0016704200000000 ] - [ 0.0000000000000000, 0.0000031200000000, -0.0015887500000000 ] - [ -0.0002093500000000, 0.0000000000000000, -0.0010886600000000 ] - [ 0.0002093500000000, 0.0000000000000000, -0.0010886600000000 ] - [ -0.0002799500000000, 0.0000000000000000, -0.0009981900000000 ] - [ 0.0002799500000000, 0.0000000000000000, -0.0009981900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0635653300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071681000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056905200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061145300000000 ] - [ 0.0025401200000000, 0.0001136100000000, 0.0093290900000000 ] - [ -0.0025401200000000, 0.0001136100000000, 0.0093290900000000 ] - [ 0.0025401200000000, -0.0001136100000000, 0.0093290900000000 ] - [ -0.0025401200000000, -0.0001136100000000, 0.0093290900000000 ] - [ 0.0000001200000000, -0.0000007300000000, -0.0050787700000000 ] - [ -0.0000001200000000, -0.0000007300000000, -0.0050787700000000 ] - [ 0.0000001200000000, 0.0000007300000000, -0.0050787700000000 ] - [ -0.0000001200000000, 0.0000007300000000, -0.0050787700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050805800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050798300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050818100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050829400000000 ] - [ 0.0002473400000000, -0.0002344700000000, -0.0006813500000000 ] - [ -0.0002473400000000, -0.0002344700000000, -0.0006813500000000 ] - [ 0.0002473400000000, 0.0002344700000000, -0.0006813500000000 ] - [ -0.0002473400000000, 0.0002344700000000, -0.0006813500000000 ] - [ -0.0000001900000000, 0.0000000000000000, -0.0018458300000000 ] - [ 0.0000001900000000, 0.0000000000000000, -0.0018458300000000 ] - [ 0.0000002300000000, 0.0000000000000000, -0.0018412500000000 ] - [ -0.0000002300000000, 0.0000000000000000, -0.0018412500000000 ] - [ 0.0000173200000000, 0.0000000000000000, -0.0000980900000000 ] - [ -0.0000173200000000, 0.0000000000000000, -0.0000980900000000 ] - [ 0.0000232200000000, 0.0000000000000000, -0.0001027700000000 ] - [ -0.0000232200000000, 0.0000000000000000, -0.0001027700000000 ] - [ 0.0000000000000000, -0.0124027700000000, -0.0054195600000000 ] - [ 0.0000000000000000, -0.0001547100000000, 0.0014984400000000 ] - [ 0.0000000000000000, 0.0124027700000000, -0.0054195600000000 ] - [ 0.0000000000000000, 0.0001547100000000, 0.0014984400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007904000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009274600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011530400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006909500000000 ] - [ -0.0000001400000000, 0.0000001700000000, 0.0037792000000000 ] - [ 0.0000001400000000, 0.0000001700000000, 0.0037792000000000 ] - [ -0.0000001400000000, -0.0000001700000000, 0.0037792000000000 ] - [ 0.0000001400000000, -0.0000001700000000, 0.0037792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037764200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037773800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037800700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037799700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058617200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065858900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062101600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040498800000000 ] - [ -0.0007899700000000, 0.0005216600000000, -0.0046819600000000 ] - [ 0.0007899700000000, 0.0005216600000000, -0.0046819600000000 ] - [ -0.0007899700000000, -0.0005216600000000, -0.0046819600000000 ] - [ 0.0007899700000000, -0.0005216600000000, -0.0046819600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007759000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007593600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008005800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007737600000000 ] - [ 0.0000000000000000, 0.0125718200000000, -0.0064235500000000 ] - [ 0.0000000000000000, 0.0013062400000000, 0.0035755500000000 ] - [ 0.0000000000000000, -0.0125718200000000, -0.0064235500000000 ] - [ 0.0000000000000000, -0.0013062400000000, 0.0035755500000000 ] - [ 0.0000000000000000, 0.0001692600000000, -0.0005384500000000 ] - [ 0.0000000000000000, 0.0001657400000000, 0.0006063300000000 ] - [ 0.0000000000000000, -0.0001692600000000, -0.0005384500000000 ] - [ 0.0000000000000000, -0.0001657400000000, 0.0006063300000000 ] - [ -0.0000035800000000, 0.0000000000000000, -0.0030824800000000 ] - [ 0.0000035800000000, 0.0000000000000000, -0.0030824800000000 ] - [ -0.0000019700000000, 0.0000000000000000, -0.0030690500000000 ] - [ 0.0000019700000000, 0.0000000000000000, -0.0030690500000000 ] - [ -0.0000422300000000, 0.0000133500000000, -0.0007681300000000 ] - [ 0.0000422300000000, 0.0000133500000000, -0.0007681300000000 ] - [ -0.0000422300000000, -0.0000133500000000, -0.0007681300000000 ] - [ 0.0000422300000000, -0.0000133500000000, -0.0007681300000000 ] - [ -0.0001279000000000, 0.0000000000000000, -0.0053818600000000 ] - [ 0.0001279000000000, 0.0000000000000000, -0.0053818600000000 ] - [ 0.0012757800000000, 0.0000000000000000, -0.0031451800000000 ] - [ -0.0012757800000000, 0.0000000000000000, -0.0031451800000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0010315200000000 ] - [ 0.0000000000000000, -0.0000006200000000, 0.0010307500000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0010315200000000 ] - [ 0.0000000000000000, 0.0000006200000000, 0.0010307500000000 ] - [ -0.0000020000000000, 0.0000000000000000, 0.0112063300000000 ] - [ 0.0000020000000000, 0.0000000000000000, 0.0112063300000000 ] - [ -0.0000016200000000, 0.0000000000000000, 0.0112067100000000 ] - [ 0.0000016200000000, 0.0000000000000000, 0.0112067100000000 ] - [ 0.0000000000000000, -0.0099201000000000, -0.0333980100000000 ] - [ 0.0000000000000000, -0.0007685200000000, -0.0152420100000000 ] - [ 0.0000000000000000, 0.0099201000000000, -0.0333980100000000 ] - [ 0.0000000000000000, 0.0007685200000000, -0.0152420100000000 ] - [ 0.0000000000000000, -0.0003197500000000, 0.0139433800000000 ] - [ 0.0000000000000000, -0.0019562300000000, 0.0083926800000000 ] - [ 0.0000000000000000, 0.0003197500000000, 0.0139433800000000 ] - [ 0.0000000000000000, 0.0019562300000000, 0.0083926800000000 ] - [ 0.0000018300000000, 0.0000000000000000, -0.0057324200000000 ] - [ -0.0000018300000000, 0.0000000000000000, -0.0057324200000000 ] - [ 0.0000004400000000, 0.0000000000000000, -0.0057381300000000 ] - [ -0.0000004400000000, 0.0000000000000000, -0.0057381300000000 ] - [ -0.0035689900000000, 0.0000000000000000, 0.0021188700000000 ] - [ 0.0035689900000000, 0.0000000000000000, 0.0021188700000000 ] - [ -0.0029669900000000, 0.0000000000000000, 0.0001810800000000 ] - [ 0.0029669900000000, 0.0000000000000000, 0.0001810800000000 ] - [ 0.0000000000000000, -0.0000653100000000, 0.0018488000000000 ] - [ 0.0000000000000000, 0.0001184900000000, 0.0012836000000000 ] - [ 0.0000000000000000, 0.0000653100000000, 0.0018488000000000 ] - [ 0.0000000000000000, -0.0001184900000000, 0.0012836000000000 ] - [ 0.0000000000000000, 0.0000041500000000, 0.0010479000000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0009654400000000 ] - [ 0.0000000000000000, -0.0000041500000000, 0.0010479000000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0009654400000000 ] - [ 0.0002100500000000, 0.0000000000000000, 0.0017230000000000 ] - [ -0.0002100500000000, 0.0000000000000000, 0.0017230000000000 ] - [ 0.0002819800000000, 0.0000000000000000, 0.0016281200000000 ] - [ -0.0002819800000000, 0.0000000000000000, 0.0016281200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000203400000000, -0.0008078800000000, 0.0041772400000000 ] - [ 0.0000254800000000, 0.0007927100000000, 0.0046904800000000 ] - [ 0.0000203400000000, 0.0008078800000000, 0.0041772400000000 ] - [ 0.0000254800000000, -0.0007927100000000, 0.0046904800000000 ] - [ -0.0021859900000000, 0.0000000000000000, 0.0044329400000000 ] - [ 0.0026637500000000, 0.0000000000000000, 0.0044296400000000 ] - [ -0.0002565900000000, 0.0000000000000000, 0.0044404400000000 ] - [ 0.0001429100000000, 0.0000000000000000, 0.0044372700000000 ] - [ -0.0008530400000000, 0.0000000000000000, -0.0044299700000000 ] - [ 0.0011965300000000, 0.0000000000000000, -0.0044215700000000 ] - [ -0.0002660700000000, 0.0000000000000000, -0.0044283100000000 ] - [ 0.0000589300000000, 0.0000000000000000, -0.0044277200000000 ] - [ 0.0002537800000000, -0.0004722500000000, -0.0041881900000000 ] - [ 0.0002573400000000, 0.0004663500000000, -0.0046671900000000 ] - [ 0.0002537800000000, 0.0004722500000000, -0.0041881900000000 ] - [ 0.0002573400000000, -0.0004663500000000, -0.0046671900000000 ] - [ -0.1014252100000000, 0.0000000000000000, -0.0011874600000000 ] - [ 0.0077634900000000, 0.0000000000000000, -0.0000131400000000 ] - [ -0.0014352700000000, 0.0000000000000000, -0.0000677800000000 ] - [ 0.0054787500000000, 0.0000000000000000, -0.0000084700000000 ] - [ -0.0001281400000000, -0.0000003300000000, 0.0000085100000000 ] - [ 0.0001886400000000, -0.0000019400000000, 0.0000094200000000 ] - [ -0.0001281400000000, 0.0000003300000000, 0.0000085100000000 ] - [ 0.0001886400000000, 0.0000019400000000, 0.0000094200000000 ] - [ -0.0027577000000000, -0.0000101700000000, 0.0014797000000000 ] - [ 0.0066247100000000, -0.0000236300000000, 0.0014824300000000 ] - [ -0.0027577000000000, 0.0000101700000000, 0.0014797000000000 ] - [ 0.0066247100000000, 0.0000236300000000, 0.0014824300000000 ] - [ 0.0065926100000000, 0.0000000000000000, -0.0115832900000000 ] - [ 0.0065395700000000, 0.0000000000000000, 0.0084866100000000 ] - [ -0.0008384400000000, 0.0000000000000000, -0.0015197700000000 ] - [ -0.0007724600000000, 0.0000000000000000, -0.0014205900000000 ] - [ 0.0080435000000000, -0.0122522300000000, -0.0006138200000000 ] - [ 0.0079664800000000, 0.0120500000000000, 0.0006119900000000 ] - [ 0.0080435000000000, 0.0122522300000000, -0.0006138200000000 ] - [ 0.0079664800000000, -0.0120500000000000, 0.0006119900000000 ] - [ 0.0000026100000000, 0.0000000000000000, 0.0044333700000000 ] - [ 0.0000031700000000, 0.0000000000000000, 0.0044317800000000 ] - [ -0.0000149700000000, 0.0000000000000000, 0.0044335300000000 ] - [ 0.0000101900000000, 0.0000000000000000, 0.0044312100000000 ] - [ 0.0000046900000000, 0.0000055700000000, 0.0044370800000000 ] - [ 0.0000045200000000, -0.0000066700000000, 0.0044277500000000 ] - [ 0.0000046900000000, -0.0000055700000000, 0.0044370800000000 ] - [ 0.0000045200000000, 0.0000066700000000, 0.0044277500000000 ] - [ -0.0000005900000000, -0.0000487100000000, -0.0044670100000000 ] - [ -0.0000018400000000, 0.0000469600000000, -0.0043835900000000 ] - [ -0.0000005900000000, 0.0000487100000000, -0.0044670100000000 ] - [ -0.0000018400000000, -0.0000469600000000, -0.0043835900000000 ] - [ -0.0001297100000000, 0.0000000000000000, -0.0044255100000000 ] - [ 0.0001704200000000, 0.0000000000000000, -0.0044261100000000 ] - [ -0.0000575400000000, 0.0000000000000000, -0.0044251500000000 ] - [ 0.0000496300000000, 0.0000000000000000, -0.0044249400000000 ] - [ -0.0000046100000000, -0.0000020200000000, 0.0000020500000000 ] - [ 0.0000047600000000, 0.0000059500000000, 0.0000059700000000 ] - [ -0.0000046100000000, 0.0000020200000000, 0.0000020500000000 ] - [ 0.0000047600000000, -0.0000059500000000, 0.0000059700000000 ] - [ 0.0001667800000000, 0.0000000000000000, -0.0011585500000000 ] - [ 0.0001644600000000, 0.0000000000000000, 0.0011645500000000 ] - [ -0.0000193700000000, 0.0000000000000000, -0.0001538300000000 ] - [ -0.0000173600000000, 0.0000000000000000, 0.0001744400000000 ] - [ 0.0000116500000000, 0.0000000000000000, 0.0013390800000000 ] - [ 0.0000103500000000, 0.0000000000000000, 0.0016666000000000 ] - [ -0.0000028100000000, 0.0000000000000000, 0.0014665100000000 ] - [ 0.0000010300000000, 0.0000000000000000, 0.0015434400000000 ] - [ -0.0000029700000000, -0.0000008700000000, -0.0014874600000000 ] - [ 0.0000061600000000, 0.0000011400000000, -0.0015000600000000 ] - [ -0.0000029700000000, 0.0000008700000000, -0.0014874600000000 ] - [ 0.0000061600000000, -0.0000011400000000, -0.0015000600000000 ] - [ -0.0000096600000000, 0.0000000000000000, 0.0000021000000000 ] - [ 0.0000134800000000, 0.0000000000000000, 0.0000056500000000 ] - [ -0.0000039600000000, 0.0000000000000000, 0.0000023600000000 ] - [ 0.0000040300000000, 0.0000000000000000, 0.0000050100000000 ] - [ 0.0002418200000000, 0.0000029800000000, -0.0000066300000000 ] - [ -0.0002328800000000, 0.0000017400000000, -0.0000051900000000 ] - [ 0.0002418200000000, -0.0000029800000000, -0.0000066300000000 ] - [ -0.0002328800000000, -0.0000017400000000, -0.0000051900000000 ] - [ 0.0000111200000000, 0.0000000000000000, -0.0002801100000000 ] - [ 0.0000072400000000, 0.0000000000000000, 0.0002687500000000 ] - [ -0.0000024300000000, 0.0000000000000000, -0.0001232700000000 ] - [ -0.0000040100000000, 0.0000000000000000, 0.0001152300000000 ] - [ 0.0015766800000000, 0.0000017600000000, 0.0084635800000000 ] - [ -0.0015296000000000, 0.0000143700000000, 0.0084575000000000 ] - [ 0.0015766800000000, -0.0000017600000000, 0.0084635800000000 ] - [ -0.0015296000000000, -0.0000143700000000, 0.0084575000000000 ] - [ -0.0004364500000000, 0.0000000000000000, -0.0032972400000000 ] - [ -0.0004473500000000, 0.0000000000000000, -0.0136346600000000 ] - [ -0.0000095500000000, 0.0000000000000000, -0.0090482200000000 ] - [ -0.0000216300000000, 0.0000000000000000, -0.0079383800000000 ] - [ -0.0000080000000000, 0.0000000000000000, 0.0088623600000000 ] - [ -0.0000118300000000, 0.0000000000000000, 0.0080418800000000 ] - [ 0.0000000500000000, 0.0000000000000000, 0.0085445800000000 ] - [ 0.0000007600000000, 0.0000000000000000, 0.0083532200000000 ] - [ 0.0000096700000000, 0.0000012100000000, -0.0084792900000000 ] - [ -0.0000119700000000, -0.0000002100000000, -0.0084775800000000 ] - [ 0.0000096700000000, -0.0000012100000000, -0.0084792900000000 ] - [ -0.0000119700000000, 0.0000002100000000, -0.0084775800000000 ] - [ 0.0123810200000000, -0.0000033300000000, -0.0002139900000000 ] - [ -0.0072759400000000, 0.0000098600000000, -0.0002925100000000 ] - [ 0.0123810200000000, 0.0000033300000000, -0.0002139900000000 ] - [ -0.0072759400000000, -0.0000098600000000, -0.0002925100000000 ] - [ 0.0140992000000000, 0.0000000000000000, 0.0155251700000000 ] - [ 0.0125095200000000, 0.0000000000000000, -0.0137444200000000 ] - [ 0.0001318300000000, 0.0000000000000000, -0.0031578800000000 ] - [ 0.0000992000000000, 0.0000000000000000, 0.0038090500000000 ] - [ -0.0000001800000000, 0.0000000000000000, -0.0003069500000000 ] - [ -0.0000019300000000, 0.0000000000000000, -0.0003302200000000 ] - [ 0.0000019500000000, 0.0000000000000000, -0.0003154900000000 ] - [ 0.0000000400000000, 0.0000000000000000, -0.0003234100000000 ] - [ 0.0000359200000000, 0.0000003000000000, 0.0003078800000000 ] - [ -0.0000359800000000, 0.0000004500000000, 0.0003087400000000 ] - [ 0.0000359200000000, -0.0000003000000000, 0.0003078800000000 ] - [ -0.0000359800000000, -0.0000004500000000, 0.0003087400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002696000000000, 0.0001088800000000, 0.0051101200000000 ] - [ 0.0002696000000000, 0.0001088800000000, 0.0051101200000000 ] - [ -0.0002696000000000, -0.0001088800000000, 0.0051101200000000 ] - [ 0.0002696000000000, -0.0001088800000000, 0.0051101200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052179900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055809200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053560800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051184700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036449600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035009700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032633200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037397300000000 ] - [ 0.0001193100000000, -0.0002683000000000, -0.0037465800000000 ] - [ -0.0001193100000000, -0.0002683000000000, -0.0037465800000000 ] - [ 0.0001193100000000, 0.0002683000000000, -0.0037465800000000 ] - [ -0.0001193100000000, 0.0002683000000000, -0.0037465800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0962298100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128854200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128132000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020217800000000 ] - [ 0.0000000000000000, -0.0001322100000000, 0.0024167100000000 ] - [ 0.0000000000000000, -0.0001012200000000, 0.0020340100000000 ] - [ 0.0000000000000000, 0.0001322100000000, 0.0024167100000000 ] - [ 0.0000000000000000, 0.0001012200000000, 0.0020340100000000 ] - [ 0.0000000000000000, -0.0082562600000000, 0.0070052800000000 ] - [ 0.0000000000000000, -0.0045948300000000, 0.0023116000000000 ] - [ 0.0000000000000000, 0.0082562600000000, 0.0070052800000000 ] - [ 0.0000000000000000, 0.0045948300000000, 0.0023116000000000 ] - [ -0.0081239900000000, 0.0000000000000000, 0.0039468000000000 ] - [ 0.0081239900000000, 0.0000000000000000, 0.0039468000000000 ] - [ -0.0045906600000000, 0.0000000000000000, -0.0006288700000000 ] - [ 0.0045906600000000, 0.0000000000000000, -0.0006288700000000 ] - [ -0.0006377700000000, -0.0005998400000000, -0.0046440200000000 ] - [ 0.0006377700000000, -0.0005998400000000, -0.0046440200000000 ] - [ -0.0006377700000000, 0.0005998400000000, -0.0046440200000000 ] - [ 0.0006377700000000, 0.0005998400000000, -0.0046440200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052053300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051862100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052257900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051952000000000 ] - [ 0.0000270300000000, -0.0000001200000000, 0.0051935600000000 ] - [ -0.0000270300000000, -0.0000001200000000, 0.0051935600000000 ] - [ 0.0000270300000000, 0.0000001200000000, 0.0051935600000000 ] - [ -0.0000270300000000, 0.0000001200000000, 0.0051935600000000 ] - [ 0.0000008400000000, 0.0000254900000000, -0.0036581000000000 ] - [ -0.0000008400000000, 0.0000254900000000, -0.0036581000000000 ] - [ 0.0000008400000000, -0.0000254900000000, -0.0036581000000000 ] - [ -0.0000008400000000, -0.0000254900000000, -0.0036581000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036473900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036287000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036645100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036549800000000 ] - [ -0.0000024700000000, 0.0000043300000000, 0.0009201700000000 ] - [ 0.0000024700000000, 0.0000043300000000, 0.0009201700000000 ] - [ -0.0000024700000000, -0.0000043300000000, 0.0009201700000000 ] - [ 0.0000024700000000, -0.0000043300000000, 0.0009201700000000 ] - [ -0.0001301900000000, 0.0000000000000000, 0.0024082400000000 ] - [ 0.0001301900000000, 0.0000000000000000, 0.0024082400000000 ] - [ -0.0001005200000000, 0.0000000000000000, 0.0020371300000000 ] - [ 0.0001005200000000, 0.0000000000000000, 0.0020371300000000 ] - [ -0.0000039700000000, 0.0000000000000000, 0.0033924200000000 ] - [ 0.0000039700000000, 0.0000000000000000, 0.0033924200000000 ] - [ -0.0000041500000000, 0.0000000000000000, 0.0033405600000000 ] - [ 0.0000041500000000, 0.0000000000000000, 0.0033405600000000 ] - [ 0.0000000000000000, -0.0000054900000000, 0.0004123600000000 ] - [ 0.0000000000000000, -0.0000008200000000, 0.0003455300000000 ] - [ 0.0000000000000000, 0.0000054900000000, 0.0004123600000000 ] - [ 0.0000000000000000, 0.0000008200000000, 0.0003455300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009196000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009219100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009191100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009212800000000 ] - [ 0.0000000000000000, -0.0000170700000000, -0.0013177700000000 ] - [ 0.0000000000000000, -0.0001024800000000, -0.0011421100000000 ] - [ 0.0000000000000000, 0.0000170700000000, -0.0013177700000000 ] - [ 0.0000000000000000, 0.0001024800000000, -0.0011421100000000 ] - [ -0.0000192200000000, 0.0000000000000000, -0.0013162200000000 ] - [ 0.0000192200000000, 0.0000000000000000, -0.0013162200000000 ] - [ -0.0001049400000000, 0.0000000000000000, -0.0011409500000000 ] - [ 0.0001049400000000, 0.0000000000000000, -0.0011409500000000 ] - [ 0.0000000000000000, 0.0005809100000000, 0.0043324300000000 ] - [ 0.0000000000000000, 0.0009413100000000, 0.0052223900000000 ] - [ 0.0000000000000000, -0.0005809100000000, 0.0043324300000000 ] - [ 0.0000000000000000, -0.0009413100000000, 0.0052223900000000 ] - [ 0.0005849600000000, 0.0000000000000000, -0.0125767900000000 ] - [ -0.0005849600000000, 0.0000000000000000, -0.0125767900000000 ] - [ 0.0009354300000000, 0.0000000000000000, -0.0117341700000000 ] - [ -0.0009354300000000, 0.0000000000000000, -0.0117341700000000 ] - [ -0.0000110000000000, 0.0000000000000000, 0.0051524700000000 ] - [ 0.0000110000000000, 0.0000000000000000, 0.0051524700000000 ] - [ -0.0000061000000000, 0.0000000000000000, 0.0052769700000000 ] - [ 0.0000061000000000, 0.0000000000000000, 0.0052769700000000 ] - [ 0.0000000000000000, -0.0000123800000000, -0.0117832200000000 ] - [ 0.0000000000000000, -0.0000062300000000, -0.0116510800000000 ] - [ 0.0000000000000000, 0.0000123800000000, -0.0117832200000000 ] - [ 0.0000000000000000, 0.0000062300000000, -0.0116510800000000 ] - [ 0.0000000000000000, 0.0101252800000000, 0.0261605500000000 ] - [ 0.0000000000000000, 0.0025628500000000, 0.0055710300000000 ] - [ 0.0000000000000000, -0.0101252800000000, 0.0261605500000000 ] - [ 0.0000000000000000, -0.0025628500000000, 0.0055710300000000 ] - [ 0.0108158700000000, 0.0000000000000000, 0.0271144000000000 ] - [ -0.0108158700000000, 0.0000000000000000, 0.0271144000000000 ] - [ 0.0025248700000000, 0.0000000000000000, 0.0062211800000000 ] - [ -0.0025248700000000, 0.0000000000000000, 0.0062211800000000 ] - [ -0.0000087800000000, 0.0000000000000000, -0.0018890300000000 ] - [ 0.0000087800000000, 0.0000000000000000, -0.0018890300000000 ] - [ -0.0000087000000000, 0.0000000000000000, -0.0018867200000000 ] - [ 0.0000087000000000, 0.0000000000000000, -0.0018867200000000 ] - [ 0.0000000000000000, -0.0000095900000000, -0.0012630600000000 ] - [ 0.0000000000000000, -0.0000093600000000, -0.0012588900000000 ] - [ 0.0000000000000000, 0.0000095900000000, -0.0012630600000000 ] - [ 0.0000000000000000, 0.0000093600000000, -0.0012588900000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000006100000000, 0.0000000000000000, 0.0044253300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0044314000000000 ] - [ 0.0000002100000000, 0.0000000000000000, 0.0044261800000000 ] - [ -0.0000006300000000, 0.0000000000000000, 0.0044299200000000 ] - [ 0.0000018300000000, -0.0000006700000000, 0.0044286300000000 ] - [ 0.0000010600000000, -0.0000006200000000, 0.0044281400000000 ] - [ 0.0000018300000000, 0.0000006700000000, 0.0044286300000000 ] - [ 0.0000010600000000, 0.0000006200000000, 0.0044281400000000 ] - [ -0.0035176500000000, -0.0000488900000000, -0.0044058300000000 ] - [ 0.0019786400000000, 0.0000025100000000, -0.0044358900000000 ] - [ -0.0035176500000000, 0.0000488900000000, -0.0044058300000000 ] - [ 0.0019786400000000, -0.0000025100000000, -0.0044358900000000 ] - [ 0.0120135000000000, 0.0000000000000000, -0.0169930800000000 ] - [ 0.0119785000000000, 0.0000000000000000, 0.0079761200000000 ] - [ -0.0000097300000000, 0.0000000000000000, -0.0057393400000000 ] - [ 0.0000137800000000, 0.0000000000000000, -0.0031459100000000 ] - [ -0.0001314700000000, 0.0000045300000000, 0.0000015200000000 ] - [ 0.0001924300000000, 0.0000074400000000, -0.0000008300000000 ] - [ -0.0001314700000000, -0.0000045300000000, 0.0000015200000000 ] - [ 0.0001924300000000, -0.0000074400000000, -0.0000008300000000 ] - [ -0.0722743500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0047864500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0031006700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0082910300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021716700000000, 0.0000000000000000, 0.0015728500000000 ] - [ 0.0022559000000000, 0.0000000000000000, 0.0014823700000000 ] - [ -0.0001039600000000, 0.0000000000000000, 0.0014843900000000 ] - [ 0.0002606700000000, 0.0000000000000000, 0.0014780600000000 ] - [ 0.0000064500000000, -0.0000003200000000, -0.0015068900000000 ] - [ 0.0000062700000000, 0.0000027700000000, -0.0014808700000000 ] - [ 0.0000064500000000, 0.0000003200000000, -0.0015068900000000 ] - [ 0.0000062700000000, -0.0000027700000000, -0.0014808700000000 ] - [ 0.0001609900000000, 0.0000000000000000, -0.0001308000000000 ] - [ 0.0001702900000000, 0.0000000000000000, 0.0001284900000000 ] - [ -0.0000194700000000, 0.0000000000000000, -0.0000971000000000 ] - [ -0.0000170100000000, 0.0000000000000000, 0.0000999500000000 ] - [ -0.0035176500000000, -0.0000488900000000, 0.0044058300000000 ] - [ 0.0019786400000000, 0.0000025100000000, 0.0044358900000000 ] - [ -0.0035176500000000, 0.0000488900000000, 0.0044058300000000 ] - [ 0.0019786400000000, -0.0000025100000000, 0.0044358900000000 ] - [ 0.0120135000000000, 0.0000000000000000, 0.0169930800000000 ] - [ 0.0119785000000000, 0.0000000000000000, -0.0079761200000000 ] - [ -0.0000097300000000, 0.0000000000000000, 0.0057393400000000 ] - [ 0.0000137800000000, 0.0000000000000000, 0.0031459100000000 ] - [ 0.0000006100000000, 0.0000000000000000, -0.0044253300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0044314000000000 ] - [ 0.0000002100000000, 0.0000000000000000, -0.0044261800000000 ] - [ -0.0000006300000000, 0.0000000000000000, -0.0044299200000000 ] - [ 0.0000018300000000, -0.0000006700000000, -0.0044286300000000 ] - [ 0.0000010600000000, -0.0000006200000000, -0.0044281400000000 ] - [ 0.0000018300000000, 0.0000006700000000, -0.0044286300000000 ] - [ 0.0000010600000000, 0.0000006200000000, -0.0044281400000000 ] - [ 0.0001609900000000, 0.0000000000000000, 0.0001308000000000 ] - [ 0.0001702900000000, 0.0000000000000000, -0.0001284900000000 ] - [ -0.0000194700000000, 0.0000000000000000, 0.0000971000000000 ] - [ -0.0000170100000000, 0.0000000000000000, -0.0000999500000000 ] - [ 0.0000020700000000, -0.0000013900000000, 0.0000000000000000 ] - [ 0.0000011000000000, 0.0000008100000000, 0.0000000000000000 ] - [ 0.0000020700000000, 0.0000013900000000, 0.0000000000000000 ] - [ 0.0000011000000000, -0.0000008100000000, 0.0000000000000000 ] - [ 0.0000064500000000, -0.0000003200000000, 0.0015068900000000 ] - [ 0.0000062700000000, 0.0000027700000000, 0.0014808700000000 ] - [ 0.0000064500000000, 0.0000003200000000, 0.0015068900000000 ] - [ 0.0000062700000000, -0.0000027700000000, 0.0014808700000000 ] - [ 0.0021716700000000, 0.0000000000000000, -0.0015728500000000 ] - [ 0.0022559000000000, 0.0000000000000000, -0.0014823700000000 ] - [ -0.0001039600000000, 0.0000000000000000, -0.0014843900000000 ] - [ 0.0002606700000000, 0.0000000000000000, -0.0014780600000000 ] - [ -0.0001314700000000, 0.0000045300000000, -0.0000015200000000 ] - [ 0.0001924300000000, 0.0000074400000000, 0.0000008300000000 ] - [ -0.0001314700000000, -0.0000045300000000, -0.0000015200000000 ] - [ 0.0001924300000000, -0.0000074400000000, 0.0000008300000000 ] - [ 0.0000026800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000027200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000026900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000028900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029140300000000, 0.0004065500000000, 0.0000000000000000 ] - [ 0.0026780400000000, -0.0001550600000000, 0.0000000000000000 ] - [ 0.0029140300000000, -0.0004065500000000, 0.0000000000000000 ] - [ 0.0026780400000000, 0.0001550600000000, 0.0000000000000000 ] - [ 0.0160462800000000, 0.0000000000000000, 0.0083940600000000 ] - [ -0.0162905500000000, 0.0000000000000000, 0.0084991600000000 ] - [ 0.0027568800000000, 0.0000000000000000, 0.0084842500000000 ] - [ -0.0026037800000000, 0.0000000000000000, 0.0084998700000000 ] - [ -0.0000017000000000, -0.0000000200000000, -0.0084602900000000 ] - [ -0.0000019100000000, 0.0000005900000000, -0.0084661000000000 ] - [ -0.0000017000000000, 0.0000000200000000, -0.0084602900000000 ] - [ -0.0000019100000000, -0.0000005900000000, -0.0084661000000000 ] - [ -0.0000017000000000, -0.0000000200000000, 0.0084602900000000 ] - [ -0.0000019100000000, 0.0000005900000000, 0.0084661000000000 ] - [ -0.0000017000000000, 0.0000000200000000, 0.0084602900000000 ] - [ -0.0000019100000000, -0.0000005900000000, 0.0084661000000000 ] - [ 0.0160462800000000, 0.0000000000000000, -0.0083940600000000 ] - [ -0.0162905500000000, 0.0000000000000000, -0.0084991600000000 ] - [ 0.0027568800000000, 0.0000000000000000, -0.0084842500000000 ] - [ -0.0026037800000000, 0.0000000000000000, -0.0084998700000000 ] - [ 0.0000921100000000, 0.0000000000000000, -0.0003205600000000 ] - [ -0.0001394400000000, 0.0000000000000000, -0.0003123800000000 ] - [ 0.0000908100000000, 0.0000000000000000, -0.0003130200000000 ] - [ -0.0000758500000000, 0.0000000000000000, -0.0003115000000000 ] - [ -0.0000545600000000, -0.0002850600000000, 0.0007356700000000 ] - [ -0.0000784700000000, 0.0002904600000000, -0.0001044500000000 ] - [ -0.0000545600000000, 0.0002850600000000, 0.0007356700000000 ] - [ -0.0000784700000000, -0.0002904600000000, -0.0001044500000000 ] - [ -0.0000545600000000, -0.0002850600000000, -0.0007356700000000 ] - [ -0.0000784700000000, 0.0002904600000000, 0.0001044500000000 ] - [ -0.0000545600000000, 0.0002850600000000, -0.0007356700000000 ] - [ -0.0000784700000000, -0.0002904600000000, 0.0001044500000000 ] - [ 0.0000921100000000, 0.0000000000000000, 0.0003205600000000 ] - [ -0.0001394400000000, 0.0000000000000000, 0.0003123800000000 ] - [ 0.0000908100000000, 0.0000000000000000, 0.0003130200000000 ] - [ -0.0000758500000000, 0.0000000000000000, 0.0003115000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000062600000000, 0.0000000000000000, 0.0062698800000000 ] - [ -0.0000062600000000, 0.0000000000000000, 0.0062698800000000 ] - [ -0.0000117700000000, 0.0000000000000000, 0.0062669600000000 ] - [ 0.0000117700000000, 0.0000000000000000, 0.0062669600000000 ] - [ 0.0000000000000000, 0.0000062600000000, 0.0062698800000000 ] - [ 0.0000000000000000, -0.0000117700000000, 0.0062669600000000 ] - [ 0.0000000000000000, -0.0000062600000000, 0.0062698800000000 ] - [ 0.0000000000000000, 0.0000117700000000, 0.0062669600000000 ] - [ 0.0000000000000000, -0.0218573900000000, 0.0019666700000000 ] - [ 0.0000000000000000, -0.0029162600000000, -0.0079593700000000 ] - [ 0.0000000000000000, 0.0218573900000000, 0.0019666700000000 ] - [ 0.0000000000000000, 0.0029162600000000, -0.0079593700000000 ] - [ -0.0218573900000000, 0.0000000000000000, 0.0019666700000000 ] - [ 0.0218573900000000, 0.0000000000000000, 0.0019666700000000 ] - [ -0.0029162600000000, 0.0000000000000000, -0.0079593700000000 ] - [ 0.0029162600000000, 0.0000000000000000, -0.0079593700000000 ] - [ 0.0000000000000000, -0.0011556300000000, 0.0024094000000000 ] - [ 0.0000000000000000, -0.0001642500000000, 0.0020359400000000 ] - [ 0.0000000000000000, 0.0011556300000000, 0.0024094000000000 ] - [ 0.0000000000000000, 0.0001642500000000, 0.0020359400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1168307700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0159529400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0159529400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097227600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0360415500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019588000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019588000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013912200000000 ] - [ -0.0000429600000000, -0.0000429600000000, 0.0029591500000000 ] - [ 0.0000429600000000, -0.0000429600000000, 0.0029591500000000 ] - [ -0.0000429600000000, 0.0000429600000000, 0.0029591500000000 ] - [ 0.0000429600000000, 0.0000429600000000, 0.0029591500000000 ] - [ -0.0011556300000000, 0.0000000000000000, 0.0024094000000000 ] - [ 0.0011556300000000, 0.0000000000000000, 0.0024094000000000 ] - [ -0.0001642500000000, 0.0000000000000000, 0.0020359400000000 ] - [ 0.0001642500000000, 0.0000000000000000, 0.0020359400000000 ] - [ 0.0000000000000000, 0.0221266900000000, 0.0108361500000000 ] - [ 0.0000000000000000, 0.0029453200000000, 0.0008426700000000 ] - [ 0.0000000000000000, -0.0221266900000000, 0.0108361500000000 ] - [ 0.0000000000000000, -0.0029453200000000, 0.0008426700000000 ] - [ 0.0221266900000000, 0.0000000000000000, 0.0108361500000000 ] - [ -0.0221266900000000, 0.0000000000000000, 0.0108361500000000 ] - [ 0.0029453200000000, 0.0000000000000000, 0.0008426700000000 ] - [ -0.0029453200000000, 0.0000000000000000, 0.0008426700000000 ] - [ -0.0000063200000000, 0.0000000000000000, -0.0025804700000000 ] - [ 0.0000063200000000, 0.0000000000000000, -0.0025804700000000 ] - [ 0.0000119700000000, 0.0000000000000000, -0.0025834200000000 ] - [ -0.0000119700000000, 0.0000000000000000, -0.0025834200000000 ] - [ 0.0000000000000000, -0.0000063200000000, -0.0025804700000000 ] - [ 0.0000000000000000, 0.0000119700000000, -0.0025834200000000 ] - [ 0.0000000000000000, 0.0000063200000000, -0.0025804700000000 ] - [ 0.0000000000000000, -0.0000119700000000, -0.0025834200000000 ] - [ 0.0011699500000000, 0.0000000000000000, 0.0024111100000000 ] - [ -0.0011699500000000, 0.0000000000000000, 0.0024111100000000 ] - [ 0.0001661500000000, 0.0000000000000000, 0.0020343200000000 ] - [ -0.0001661500000000, 0.0000000000000000, 0.0020343200000000 ] - [ 0.0000000200000000, 0.0000000200000000, 0.0052238800000000 ] - [ -0.0000000200000000, 0.0000000200000000, 0.0052238800000000 ] - [ 0.0000000200000000, -0.0000000200000000, 0.0052238800000000 ] - [ -0.0000000200000000, -0.0000000200000000, 0.0052238800000000 ] - [ 0.0000434100000000, 0.0000434100000000, 0.0059374500000000 ] - [ -0.0000434100000000, 0.0000434100000000, 0.0059374500000000 ] - [ 0.0000434100000000, -0.0000434100000000, 0.0059374500000000 ] - [ -0.0000434100000000, -0.0000434100000000, 0.0059374500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0336804700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044392300000000 ] - [ 0.0000000000000000, 0.0011699500000000, 0.0024111100000000 ] - [ 0.0000000000000000, 0.0001661500000000, 0.0020343200000000 ] - [ 0.0000000000000000, -0.0011699500000000, 0.0024111100000000 ] - [ 0.0000000000000000, -0.0001661500000000, 0.0020343200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029236400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029253700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029253700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029136900000000 ] - [ 0.0000319900000000, 0.0000319900000000, 0.0142810600000000 ] - [ -0.0000319900000000, 0.0000319900000000, 0.0142810600000000 ] - [ 0.0000319900000000, -0.0000319900000000, 0.0142810600000000 ] - [ -0.0000319900000000, -0.0000319900000000, 0.0142810600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145287800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0197590200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0197590200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0180044200000000 ] - [ 0.0000108600000000, 0.0000108600000000, -0.0162055900000000 ] - [ -0.0000108600000000, 0.0000108600000000, -0.0162055900000000 ] - [ 0.0000108600000000, -0.0000108600000000, -0.0162055900000000 ] - [ -0.0000108600000000, -0.0000108600000000, -0.0162055900000000 ] - [ -0.0000110300000000, -0.0000110300000000, 0.0007312100000000 ] - [ 0.0000110300000000, -0.0000110300000000, 0.0007312100000000 ] - [ -0.0000110300000000, 0.0000110300000000, 0.0007312100000000 ] - [ 0.0000110300000000, 0.0000110300000000, 0.0007312100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0288938500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029244300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029244300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012343700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060129500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037517300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037517300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034129600000000 ] - [ 0.0031167900000000, 0.0031167900000000, -0.0028043100000000 ] - [ -0.0031167900000000, 0.0031167900000000, -0.0028043100000000 ] - [ 0.0031167900000000, -0.0031167900000000, -0.0028043100000000 ] - [ -0.0031167900000000, -0.0031167900000000, -0.0028043100000000 ] - [ -0.0031496600000000, -0.0031496600000000, -0.0034164600000000 ] - [ 0.0031496600000000, -0.0031496600000000, -0.0034164600000000 ] - [ -0.0031496600000000, 0.0031496600000000, -0.0034164600000000 ] - [ 0.0031496600000000, 0.0031496600000000, -0.0034164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054129000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031232200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031232200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027822100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000064300000000, 0.0000000000000000, 0.0043994000000000 ] - [ 0.0000072900000000, 0.0000000000000000, 0.0044411200000000 ] - [ -0.0000091900000000, 0.0000000000000000, 0.0043996400000000 ] - [ -0.0000085800000000, 0.0000000000000000, 0.0044412500000000 ] - [ -0.0000162500000000, 0.0000001700000000, 0.0044208000000000 ] - [ 0.0000477200000000, 0.0000002600000000, 0.0044206100000000 ] - [ -0.0000162500000000, -0.0000001700000000, 0.0044208000000000 ] - [ 0.0000477200000000, -0.0000002600000000, 0.0044206100000000 ] - [ -0.0033472800000000, -0.0001041300000000, -0.0044626300000000 ] - [ 0.0010681200000000, 0.0000020400000000, -0.0044136200000000 ] - [ -0.0033472800000000, 0.0001041300000000, -0.0044626300000000 ] - [ 0.0010681200000000, -0.0000020400000000, -0.0044136200000000 ] - [ 0.0114393200000000, 0.0000000000000000, 0.0081653300000000 ] - [ 0.0114081200000000, 0.0000000000000000, -0.0168543400000000 ] - [ 0.0000133600000000, 0.0000000000000000, -0.0042611800000000 ] - [ 0.0000560800000000, 0.0000000000000000, -0.0045683200000000 ] - [ -0.0027565400000000, -0.0000273100000000, 0.0000256100000000 ] - [ 0.0066236500000000, -0.0000061400000000, -0.0000124800000000 ] - [ -0.0027565400000000, 0.0000273100000000, 0.0000256100000000 ] - [ 0.0066236500000000, 0.0000061400000000, -0.0000124800000000 ] - [ 0.0021744400000000, 0.0000000000000000, -0.0001770800000000 ] - [ 0.0022526800000000, 0.0000000000000000, 0.0000252200000000 ] - [ -0.0001058900000000, 0.0000000000000000, -0.0000079900000000 ] - [ 0.0002622000000000, 0.0000000000000000, 0.0000150200000000 ] - [ -0.0250982900000000, 0.0000000000000000, 0.0020721400000000 ] - [ 0.0022547000000000, 0.0000000000000000, 0.0015205700000000 ] - [ -0.0019579900000000, 0.0000000000000000, 0.0015410200000000 ] - [ 0.0031301100000000, 0.0000000000000000, 0.0015323400000000 ] - [ 0.0001847700000000, -0.0001212600000000, -0.0017828400000000 ] - [ 0.0001939200000000, 0.0001253800000000, -0.0012234500000000 ] - [ 0.0001847700000000, 0.0001212600000000, -0.0017828400000000 ] - [ 0.0001939200000000, -0.0001253800000000, -0.0012234500000000 ] - [ 0.0066001800000000, 0.0000000000000000, -0.0082504000000000 ] - [ 0.0065325500000000, 0.0000000000000000, 0.0081278800000000 ] - [ -0.0008191600000000, 0.0000000000000000, -0.0046182400000000 ] - [ -0.0007914400000000, 0.0000000000000000, 0.0045660200000000 ] - [ -0.0001169500000000, -0.0000099400000000, 0.0044175400000000 ] - [ 0.0000622500000000, -0.0000012800000000, 0.0044245200000000 ] - [ -0.0001169500000000, 0.0000099400000000, 0.0044175400000000 ] - [ 0.0000622500000000, 0.0000012800000000, 0.0044245200000000 ] - [ 0.0002319600000000, 0.0000000000000000, 0.0045860800000000 ] - [ 0.0002599700000000, 0.0000000000000000, 0.0042552300000000 ] - [ -0.0000058500000000, 0.0000000000000000, 0.0045873900000000 ] - [ 0.0000033800000000, 0.0000000000000000, 0.0042613600000000 ] - [ -0.0000000600000000, 0.0000000000000000, -0.0044336600000000 ] - [ 0.0000003100000000, 0.0000000000000000, -0.0044269500000000 ] - [ -0.0000005700000000, 0.0000000000000000, -0.0044329000000000 ] - [ -0.0000005200000000, 0.0000000000000000, -0.0044279700000000 ] - [ -0.0000050300000000, 0.0000000000000000, -0.0044304500000000 ] - [ 0.0000077700000000, -0.0000000100000000, -0.0044303900000000 ] - [ -0.0000050300000000, 0.0000000000000000, -0.0044304500000000 ] - [ 0.0000077700000000, 0.0000000100000000, -0.0044303900000000 ] - [ 0.0000098500000000, 0.0000000000000000, -0.0000014200000000 ] - [ 0.0000120000000000, 0.0000000000000000, -0.0000106000000000 ] - [ -0.0000011100000000, 0.0000000000000000, -0.0000036000000000 ] - [ -0.0000006000000000, 0.0000000000000000, -0.0000079300000000 ] - [ 0.0000062300000000, -0.0000032000000000, -0.0000572600000000 ] - [ 0.0000064800000000, 0.0000033200000000, 0.0000290900000000 ] - [ 0.0000062300000000, 0.0000032000000000, -0.0000572600000000 ] - [ 0.0000064800000000, -0.0000033200000000, 0.0000290900000000 ] - [ 0.0000014000000000, -0.0000005800000000, 0.0014720300000000 ] - [ 0.0000014700000000, 0.0000004600000000, 0.0014846400000000 ] - [ 0.0000014000000000, 0.0000005800000000, 0.0014720300000000 ] - [ 0.0000014700000000, -0.0000004600000000, 0.0014846400000000 ] - [ 0.0001216800000000, 0.0000000000000000, -0.0015237200000000 ] - [ 0.0001040700000000, 0.0000000000000000, -0.0014967600000000 ] - [ -0.0000140100000000, 0.0000000000000000, -0.0015010400000000 ] - [ 0.0000240100000000, 0.0000000000000000, -0.0014951700000000 ] - [ -0.0000031900000000, -0.0000009100000000, -0.0000061300000000 ] - [ 0.0000065600000000, -0.0000001100000000, -0.0000057200000000 ] - [ -0.0000031900000000, 0.0000009100000000, -0.0000061300000000 ] - [ 0.0000065600000000, 0.0000001100000000, -0.0000057200000000 ] - [ 0.0000187400000000, 0.0000000000000000, 0.0000077700000000 ] - [ -0.0000178500000000, 0.0000000000000000, 0.0000080500000000 ] - [ 0.0000187700000000, 0.0000000000000000, 0.0000076400000000 ] - [ -0.0000200300000000, 0.0000000000000000, 0.0000078700000000 ] - [ 0.0000670900000000, -0.0007433500000000, -0.0007326900000000 ] - [ 0.0000286000000000, 0.0007541500000000, 0.0007280900000000 ] - [ 0.0000670900000000, 0.0007433500000000, -0.0007326900000000 ] - [ 0.0000286000000000, -0.0007541500000000, 0.0007280900000000 ] - [ 0.0166862900000000, 0.0000000000000000, 0.0080813100000000 ] - [ -0.0174836800000000, 0.0000000000000000, 0.0084284900000000 ] - [ 0.0010292100000000, 0.0000000000000000, 0.0084128800000000 ] - [ -0.0006407700000000, 0.0000000000000000, 0.0084064900000000 ] - [ -0.0000022500000000, -0.0000035100000000, -0.0083147200000000 ] - [ -0.0000043700000000, 0.0000024200000000, -0.0085796000000000 ] - [ -0.0000022500000000, 0.0000035100000000, -0.0083147200000000 ] - [ -0.0000043700000000, -0.0000024200000000, -0.0085796000000000 ] - [ -0.0000013500000000, -0.0000001800000000, 0.0085047500000000 ] - [ -0.0000012700000000, 0.0000002300000000, 0.0084731600000000 ] - [ -0.0000013500000000, 0.0000001800000000, 0.0085047500000000 ] - [ -0.0000012700000000, -0.0000002300000000, 0.0084731600000000 ] - [ 0.0002790300000000, 0.0000000000000000, -0.0083941600000000 ] - [ -0.0004194500000000, 0.0000000000000000, -0.0084710500000000 ] - [ 0.0002399400000000, 0.0000000000000000, -0.0084515900000000 ] - [ -0.0002439500000000, 0.0000000000000000, -0.0084662500000000 ] - [ 0.0041910200000000, 0.0000000000000000, -0.0003403600000000 ] - [ -0.0053382800000000, 0.0000000000000000, -0.0003071000000000 ] - [ 0.0035184200000000, 0.0000000000000000, -0.0003098700000000 ] - [ -0.0030010500000000, 0.0000000000000000, -0.0003011100000000 ] - [ -0.0052178300000000, -0.0083518000000000, 0.0063948800000000 ] - [ -0.0052764300000000, 0.0082954700000000, -0.0057614600000000 ] - [ -0.0052178300000000, 0.0083518000000000, 0.0063948800000000 ] - [ -0.0052764300000000, -0.0082954700000000, -0.0057614600000000 ] - [ -0.0000022800000000, -0.0000008800000000, -0.0003144200000000 ] - [ -0.0000082000000000, 0.0000053300000000, -0.0002900800000000 ] - [ -0.0000022800000000, 0.0000008800000000, -0.0003144200000000 ] - [ -0.0000082000000000, -0.0000053300000000, -0.0002900800000000 ] - [ 0.0000061600000000, 0.0000000000000000, 0.0003234300000000 ] - [ -0.0000077200000000, 0.0000000000000000, 0.0003213800000000 ] - [ 0.0000052200000000, 0.0000000000000000, 0.0003217000000000 ] - [ -0.0000050500000000, 0.0000000000000000, 0.0003212000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000686800000000, 0.0000000000000000, 0.0060158400000000 ] - [ -0.0000686800000000, 0.0000000000000000, 0.0060158400000000 ] - [ -0.0000901500000000, 0.0000000000000000, 0.0060133600000000 ] - [ 0.0000901500000000, 0.0000000000000000, 0.0060133600000000 ] - [ 0.0000000000000000, 0.0000686800000000, 0.0060158400000000 ] - [ 0.0000000000000000, -0.0000901500000000, 0.0060133600000000 ] - [ 0.0000000000000000, -0.0000686800000000, 0.0060158400000000 ] - [ 0.0000000000000000, 0.0000901500000000, 0.0060133600000000 ] - [ 0.0000000000000000, 0.0261238300000000, -0.0005318300000000 ] - [ 0.0000000000000000, 0.0035920500000000, -0.0074118100000000 ] - [ 0.0000000000000000, -0.0261238300000000, -0.0005318300000000 ] - [ 0.0000000000000000, -0.0035920500000000, -0.0074118100000000 ] - [ 0.0261238300000000, 0.0000000000000000, -0.0005318300000000 ] - [ -0.0261238300000000, 0.0000000000000000, -0.0005318300000000 ] - [ 0.0035920500000000, 0.0000000000000000, -0.0074118100000000 ] - [ -0.0035920500000000, 0.0000000000000000, -0.0074118100000000 ] - [ 0.0000000000000000, -0.0099546900000000, 0.0054527400000000 ] - [ 0.0000000000000000, -0.0000239300000000, 0.0008590400000000 ] - [ 0.0000000000000000, 0.0099546900000000, 0.0054527400000000 ] - [ 0.0000000000000000, 0.0000239300000000, 0.0008590400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0351607200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004435300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004435300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029294000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2780430300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0134145800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0134145800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107555200000000 ] - [ -0.0002778000000000, -0.0002778000000000, 0.0021822200000000 ] - [ 0.0002778000000000, -0.0002778000000000, 0.0021822200000000 ] - [ -0.0002778000000000, 0.0002778000000000, 0.0021822200000000 ] - [ 0.0002778000000000, 0.0002778000000000, 0.0021822200000000 ] - [ -0.0099546900000000, 0.0000000000000000, 0.0054527400000000 ] - [ 0.0099546900000000, 0.0000000000000000, 0.0054527400000000 ] - [ -0.0000239300000000, 0.0000000000000000, 0.0008590400000000 ] - [ 0.0000239300000000, 0.0000000000000000, 0.0008590400000000 ] - [ 0.0000000000000000, 0.0021101400000000, 0.0064567900000000 ] - [ 0.0000000000000000, 0.0006896700000000, 0.0053113300000000 ] - [ 0.0000000000000000, -0.0021101400000000, 0.0064567900000000 ] - [ 0.0000000000000000, -0.0006896700000000, 0.0053113300000000 ] - [ 0.0021101400000000, 0.0000000000000000, 0.0064567900000000 ] - [ -0.0021101400000000, 0.0000000000000000, 0.0064567900000000 ] - [ 0.0006896700000000, 0.0000000000000000, 0.0053113300000000 ] - [ -0.0006896700000000, 0.0000000000000000, 0.0053113300000000 ] - [ -0.0000019500000000, 0.0000000000000000, -0.0028452000000000 ] - [ 0.0000019500000000, 0.0000000000000000, -0.0028452000000000 ] - [ 0.0000023100000000, 0.0000000000000000, -0.0028461500000000 ] - [ -0.0000023100000000, 0.0000000000000000, -0.0028461500000000 ] - [ 0.0000000000000000, -0.0000019500000000, -0.0028452000000000 ] - [ 0.0000000000000000, 0.0000023100000000, -0.0028461500000000 ] - [ 0.0000000000000000, 0.0000019500000000, -0.0028452000000000 ] - [ 0.0000000000000000, -0.0000023100000000, -0.0028461500000000 ] - [ 0.0001587200000000, 0.0000000000000000, 0.0019068300000000 ] - [ -0.0001587200000000, 0.0000000000000000, 0.0019068300000000 ] - [ 0.0000406600000000, 0.0000000000000000, 0.0018526000000000 ] - [ -0.0000406600000000, 0.0000000000000000, 0.0018526000000000 ] - [ -0.0000056700000000, -0.0000056700000000, 0.0044580800000000 ] - [ 0.0000056700000000, -0.0000056700000000, 0.0044580800000000 ] - [ -0.0000056700000000, 0.0000056700000000, 0.0044580800000000 ] - [ 0.0000056700000000, 0.0000056700000000, 0.0044580800000000 ] - [ 0.0000063100000000, 0.0000063100000000, 0.0053136000000000 ] - [ -0.0000063100000000, 0.0000063100000000, 0.0053136000000000 ] - [ 0.0000063100000000, -0.0000063100000000, 0.0053136000000000 ] - [ -0.0000063100000000, -0.0000063100000000, 0.0053136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059861100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017693300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017693300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008409600000000 ] - [ 0.0000000000000000, 0.0001587200000000, 0.0019068300000000 ] - [ 0.0000000000000000, 0.0000406600000000, 0.0018526000000000 ] - [ 0.0000000000000000, -0.0001587200000000, 0.0019068300000000 ] - [ 0.0000000000000000, -0.0000406600000000, 0.0018526000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025064300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025246100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025246100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024870200000000 ] - [ -0.0030092900000000, -0.0030092900000000, -0.0010052300000000 ] - [ 0.0030092900000000, -0.0030092900000000, -0.0010052300000000 ] - [ -0.0030092900000000, 0.0030092900000000, -0.0010052300000000 ] - [ 0.0030092900000000, 0.0030092900000000, -0.0010052300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2187328500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0249442200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0249442200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0251046500000000 ] - [ 0.0000430500000000, 0.0000430500000000, -0.0150996300000000 ] - [ -0.0000430500000000, 0.0000430500000000, -0.0150996300000000 ] - [ 0.0000430500000000, -0.0000430500000000, -0.0150996300000000 ] - [ -0.0000430500000000, -0.0000430500000000, -0.0150996300000000 ] - [ -0.0000019100000000, -0.0000019100000000, 0.0018382400000000 ] - [ 0.0000019100000000, -0.0000019100000000, 0.0018382400000000 ] - [ -0.0000019100000000, 0.0000019100000000, 0.0018382400000000 ] - [ 0.0000019100000000, 0.0000019100000000, 0.0018382400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0250829300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0130529700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0130529700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0108395200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0134405300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013541400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013541400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013947600000000 ] - [ 0.0105316400000000, 0.0105316400000000, 0.0054870200000000 ] - [ -0.0105316400000000, 0.0105316400000000, 0.0054870200000000 ] - [ 0.0105316400000000, -0.0105316400000000, 0.0054870200000000 ] - [ -0.0105316400000000, -0.0105316400000000, 0.0054870200000000 ] - [ -0.0004616400000000, -0.0004616400000000, -0.0034815800000000 ] - [ 0.0004616400000000, -0.0004616400000000, -0.0034815800000000 ] - [ -0.0004616400000000, 0.0004616400000000, -0.0034815800000000 ] - [ 0.0004616400000000, 0.0004616400000000, -0.0034815800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031679000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028603600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028603600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027841800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000696400000000, 0.0000000000000000, 0.0028417900000000 ] - [ 0.0000696400000000, 0.0000000000000000, 0.0028417900000000 ] - [ 0.0000914400000000, 0.0000000000000000, 0.0028440800000000 ] - [ -0.0000914400000000, 0.0000000000000000, 0.0028440800000000 ] - [ 0.0000000000000000, -0.0000696400000000, 0.0028417900000000 ] - [ 0.0000000000000000, 0.0000914400000000, 0.0028440800000000 ] - [ 0.0000000000000000, 0.0000696400000000, 0.0028417900000000 ] - [ 0.0000000000000000, -0.0000914400000000, 0.0028440800000000 ] - [ 0.0000000000000000, -0.0258463500000000, -0.0084024700000000 ] - [ 0.0000000000000000, -0.0035763600000000, -0.0014622300000000 ] - [ 0.0000000000000000, 0.0258463500000000, -0.0084024700000000 ] - [ 0.0000000000000000, 0.0035763600000000, -0.0014622300000000 ] - [ -0.0258463500000000, 0.0000000000000000, -0.0084024700000000 ] - [ 0.0258463500000000, 0.0000000000000000, -0.0084024700000000 ] - [ -0.0035763600000000, 0.0000000000000000, -0.0014622300000000 ] - [ 0.0035763600000000, 0.0000000000000000, -0.0014622300000000 ] - [ 0.0000000000000000, 0.0100791100000000, -0.0055077600000000 ] - [ 0.0000000000000000, 0.0000477300000000, -0.0008189800000000 ] - [ 0.0000000000000000, -0.0100791100000000, -0.0055077600000000 ] - [ 0.0000000000000000, -0.0000477300000000, -0.0008189800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0345615100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004675900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004675900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028983100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2677595700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0163025800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0163025800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0136599600000000 ] - [ 0.0002810300000000, 0.0002810300000000, -0.0051383200000000 ] - [ -0.0002810300000000, 0.0002810300000000, -0.0051383200000000 ] - [ 0.0002810300000000, -0.0002810300000000, -0.0051383200000000 ] - [ -0.0002810300000000, -0.0002810300000000, -0.0051383200000000 ] - [ 0.0100791100000000, 0.0000000000000000, -0.0055077600000000 ] - [ -0.0100791100000000, 0.0000000000000000, -0.0055077600000000 ] - [ 0.0000477300000000, 0.0000000000000000, -0.0008189800000000 ] - [ -0.0000477300000000, 0.0000000000000000, -0.0008189800000000 ] - [ 0.0000000000000000, -0.0020835500000000, 0.0024060400000000 ] - [ 0.0000000000000000, -0.0006841900000000, 0.0035386800000000 ] - [ 0.0000000000000000, 0.0020835500000000, 0.0024060400000000 ] - [ 0.0000000000000000, 0.0006841900000000, 0.0035386800000000 ] - [ -0.0020835500000000, 0.0000000000000000, 0.0024060400000000 ] - [ 0.0020835500000000, 0.0000000000000000, 0.0024060400000000 ] - [ -0.0006841900000000, 0.0000000000000000, 0.0035386800000000 ] - [ 0.0006841900000000, 0.0000000000000000, 0.0035386800000000 ] - [ 0.0000016400000000, 0.0000000000000000, -0.0059983100000000 ] - [ -0.0000016400000000, 0.0000000000000000, -0.0059983100000000 ] - [ -0.0000022900000000, 0.0000000000000000, -0.0059976300000000 ] - [ 0.0000022900000000, 0.0000000000000000, -0.0059976300000000 ] - [ 0.0000000000000000, 0.0000016400000000, -0.0059983100000000 ] - [ 0.0000000000000000, -0.0000022900000000, -0.0059976300000000 ] - [ 0.0000000000000000, -0.0000016400000000, -0.0059983100000000 ] - [ 0.0000000000000000, 0.0000022900000000, -0.0059976300000000 ] - [ -0.0001570000000000, 0.0000000000000000, -0.0018983900000000 ] - [ 0.0001570000000000, 0.0000000000000000, -0.0018983900000000 ] - [ -0.0000403000000000, 0.0000000000000000, -0.0018444700000000 ] - [ 0.0000403000000000, 0.0000000000000000, -0.0018444700000000 ] - [ 0.0000057100000000, 0.0000057100000000, -0.0044372900000000 ] - [ -0.0000057100000000, 0.0000057100000000, -0.0044372900000000 ] - [ 0.0000057100000000, -0.0000057100000000, -0.0044372900000000 ] - [ -0.0000057100000000, -0.0000057100000000, -0.0044372900000000 ] - [ -0.0000062400000000, -0.0000062400000000, -0.0023168800000000 ] - [ 0.0000062400000000, -0.0000062400000000, -0.0023168800000000 ] - [ -0.0000062400000000, 0.0000062400000000, -0.0023168800000000 ] - [ 0.0000062400000000, 0.0000062400000000, -0.0023168800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089016000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047382800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047382800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038173700000000 ] - [ 0.0000000000000000, -0.0001570000000000, -0.0018983900000000 ] - [ 0.0000000000000000, -0.0000403000000000, -0.0018444700000000 ] - [ 0.0000000000000000, 0.0001570000000000, -0.0018983900000000 ] - [ 0.0000000000000000, 0.0000403000000000, -0.0018444700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024949700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025135100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025135100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024755600000000 ] - [ 0.0029835100000000, 0.0029835100000000, 0.0010131300000000 ] - [ -0.0029835100000000, 0.0029835100000000, 0.0010131300000000 ] - [ 0.0029835100000000, -0.0029835100000000, 0.0010131300000000 ] - [ -0.0029835100000000, -0.0029835100000000, 0.0010131300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1882933100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078959700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078959700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080542000000000 ] - [ -0.0000432700000000, -0.0000432700000000, -0.0018700500000000 ] - [ 0.0000432700000000, -0.0000432700000000, -0.0018700500000000 ] - [ -0.0000432700000000, 0.0000432700000000, -0.0018700500000000 ] - [ 0.0000432700000000, 0.0000432700000000, -0.0018700500000000 ] - [ 0.0000019300000000, 0.0000019300000000, 0.0150678100000000 ] - [ -0.0000019300000000, 0.0000019300000000, 0.0150678100000000 ] - [ 0.0000019300000000, -0.0000019300000000, 0.0150678100000000 ] - [ -0.0000019300000000, -0.0000019300000000, 0.0150678100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080011300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038845300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038845300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060925900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128866600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007462200000000 ] - [ -0.0104268000000000, -0.0104268000000000, -0.0049546000000000 ] - [ 0.0104268000000000, -0.0104268000000000, -0.0049546000000000 ] - [ -0.0104268000000000, 0.0104268000000000, -0.0049546000000000 ] - [ 0.0104268000000000, 0.0104268000000000, -0.0049546000000000 ] - [ 0.0004571800000000, 0.0004571800000000, 0.0028435300000000 ] - [ -0.0004571800000000, 0.0004571800000000, 0.0028435300000000 ] - [ 0.0004571800000000, -0.0004571800000000, 0.0028435300000000 ] - [ -0.0004571800000000, -0.0004571800000000, 0.0028435300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037739800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034699800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034699800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033944500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027230000000000, 0.0000000000000000, 0.0045506500000000 ] - [ 0.0024855500000000, 0.0000000000000000, 0.0045151100000000 ] - [ 0.0001516300000000, 0.0000000000000000, 0.0031475000000000 ] - [ 0.0001395900000000, 0.0000000000000000, 0.0057021300000000 ] - [ 0.0093365600000000, 0.0000030600000000, 0.0044371600000000 ] - [ -0.0060321500000000, -0.0000086100000000, 0.0044169000000000 ] - [ 0.0093365600000000, -0.0000030600000000, 0.0044371600000000 ] - [ -0.0060321500000000, 0.0000086100000000, 0.0044169000000000 ] - [ 0.0000012000000000, -0.0000009600000000, -0.0044296200000000 ] - [ -0.0000015000000000, 0.0000008200000000, -0.0044282800000000 ] - [ 0.0000012000000000, 0.0000009600000000, -0.0044296200000000 ] - [ -0.0000015000000000, -0.0000008200000000, -0.0044282800000000 ] - [ -0.0000003000000000, 0.0000000000000000, -0.0044287300000000 ] - [ 0.0000001400000000, 0.0000000000000000, -0.0044272600000000 ] - [ 0.0000012800000000, 0.0000000000000000, -0.0044309900000000 ] - [ -0.0000018300000000, 0.0000000000000000, -0.0044295600000000 ] - [ 0.0002357300000000, 0.0000058900000000, 0.0000007800000000 ] - [ -0.0002266700000000, 0.0000062500000000, -0.0000006400000000 ] - [ 0.0002357300000000, -0.0000058900000000, 0.0000007800000000 ] - [ -0.0002266700000000, -0.0000062500000000, -0.0000006400000000 ] - [ 0.0000004400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000009100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000008100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000011500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000155600000000, 0.0000000000000000, 0.0014954700000000 ] - [ -0.0000150400000000, 0.0000000000000000, 0.0015004700000000 ] - [ 0.0000201000000000, 0.0000000000000000, 0.0014828700000000 ] - [ -0.0000213800000000, 0.0000000000000000, 0.0014905100000000 ] - [ 0.0000506200000000, -0.0007469000000000, -0.0044968700000000 ] - [ 0.0000447200000000, 0.0007470900000000, 0.0015126100000000 ] - [ 0.0000506200000000, 0.0007469000000000, -0.0044968700000000 ] - [ 0.0000447200000000, -0.0007470900000000, 0.0015126100000000 ] - [ 0.0000087900000000, 0.0000000000000000, -0.0000189700000000 ] - [ 0.0000093700000000, 0.0000000000000000, 0.0000149200000000 ] - [ -0.0000031500000000, 0.0000000000000000, -0.0001002300000000 ] - [ -0.0000034600000000, 0.0000000000000000, 0.0001030300000000 ] - [ 0.0000012000000000, -0.0000009600000000, 0.0044296200000000 ] - [ -0.0000015000000000, 0.0000008200000000, 0.0044282800000000 ] - [ 0.0000012000000000, 0.0000009600000000, 0.0044296200000000 ] - [ -0.0000015000000000, -0.0000008200000000, 0.0044282800000000 ] - [ -0.0000003000000000, 0.0000000000000000, 0.0044287300000000 ] - [ 0.0000001400000000, 0.0000000000000000, 0.0044272600000000 ] - [ 0.0000012800000000, 0.0000000000000000, 0.0044309900000000 ] - [ -0.0000018300000000, 0.0000000000000000, 0.0044295600000000 ] - [ 0.0027230000000000, 0.0000000000000000, -0.0045506500000000 ] - [ 0.0024855500000000, 0.0000000000000000, -0.0045151100000000 ] - [ 0.0001516300000000, 0.0000000000000000, -0.0031475000000000 ] - [ 0.0001395900000000, 0.0000000000000000, -0.0057021300000000 ] - [ 0.0093365600000000, 0.0000030600000000, -0.0044371600000000 ] - [ -0.0060321500000000, -0.0000086100000000, -0.0044169000000000 ] - [ 0.0093365600000000, -0.0000030600000000, -0.0044371600000000 ] - [ -0.0060321500000000, 0.0000086100000000, -0.0044169000000000 ] - [ 0.0000087900000000, 0.0000000000000000, 0.0000189700000000 ] - [ 0.0000093700000000, 0.0000000000000000, -0.0000149200000000 ] - [ -0.0000031500000000, 0.0000000000000000, 0.0001002300000000 ] - [ -0.0000034600000000, 0.0000000000000000, -0.0001030300000000 ] - [ 0.0029284500000000, 0.0003978300000000, 0.0000000000000000 ] - [ 0.0026639700000000, -0.0001619400000000, 0.0000000000000000 ] - [ 0.0029284500000000, -0.0003978300000000, 0.0000000000000000 ] - [ 0.0026639700000000, 0.0001619400000000, 0.0000000000000000 ] - [ 0.0000506200000000, -0.0007469000000000, 0.0044968700000000 ] - [ 0.0000447200000000, 0.0007470900000000, -0.0015126100000000 ] - [ 0.0000506200000000, 0.0007469000000000, 0.0044968700000000 ] - [ 0.0000447200000000, -0.0007470900000000, -0.0015126100000000 ] - [ 0.0000155600000000, 0.0000000000000000, -0.0014954700000000 ] - [ -0.0000150400000000, 0.0000000000000000, -0.0015004700000000 ] - [ 0.0000201000000000, 0.0000000000000000, -0.0014828700000000 ] - [ -0.0000213800000000, 0.0000000000000000, -0.0014905100000000 ] - [ 0.0002357300000000, 0.0000058900000000, -0.0000007800000000 ] - [ -0.0002266700000000, 0.0000062500000000, 0.0000006400000000 ] - [ 0.0002357300000000, -0.0000058900000000, -0.0000007800000000 ] - [ -0.0002266700000000, -0.0000062500000000, 0.0000006400000000 ] - [ -0.0940769000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0257393100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0070849400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0060177800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000006400000000, -0.0000007500000000, 0.0000000000000000 ] - [ -0.0000008200000000, -0.0000010200000000, 0.0000000000000000 ] - [ 0.0000006400000000, 0.0000007500000000, 0.0000000000000000 ] - [ -0.0000008200000000, 0.0000010200000000, 0.0000000000000000 ] - [ -0.0000047700000000, 0.0000000000000000, 0.0084661300000000 ] - [ 0.0000047000000000, 0.0000000000000000, 0.0084657600000000 ] - [ -0.0000045000000000, 0.0000000000000000, 0.0084695900000000 ] - [ 0.0000049700000000, 0.0000000000000000, 0.0084675400000000 ] - [ 0.0041795900000000, 0.0135203300000000, 0.0068824500000000 ] - [ 0.0042357600000000, -0.0134291600000000, -0.0237070000000000 ] - [ 0.0041795900000000, -0.0135203300000000, 0.0068824500000000 ] - [ 0.0042357600000000, 0.0134291600000000, -0.0237070000000000 ] - [ 0.0041795900000000, 0.0135203300000000, -0.0068824500000000 ] - [ 0.0042357600000000, -0.0134291600000000, 0.0237070000000000 ] - [ 0.0041795900000000, -0.0135203300000000, -0.0068824500000000 ] - [ 0.0042357600000000, 0.0134291600000000, 0.0237070000000000 ] - [ -0.0000047700000000, 0.0000000000000000, -0.0084661300000000 ] - [ 0.0000047000000000, 0.0000000000000000, -0.0084657600000000 ] - [ -0.0000045000000000, 0.0000000000000000, -0.0084695900000000 ] - [ 0.0000049700000000, 0.0000000000000000, -0.0084675400000000 ] - [ -0.0019823100000000, 0.0000000000000000, -0.0003163300000000 ] - [ 0.0019827900000000, 0.0000000000000000, -0.0003148200000000 ] - [ -0.0016265000000000, 0.0000000000000000, -0.0003170700000000 ] - [ 0.0015822300000000, 0.0000000000000000, -0.0003116300000000 ] - [ -0.0000008600000000, -0.0000229300000000, 0.0005523000000000 ] - [ -0.0000009700000000, 0.0000212700000000, 0.0000740100000000 ] - [ -0.0000008600000000, 0.0000229300000000, 0.0005523000000000 ] - [ -0.0000009700000000, -0.0000212700000000, 0.0000740100000000 ] - [ -0.0000008600000000, -0.0000229300000000, -0.0005523000000000 ] - [ -0.0000009700000000, 0.0000212700000000, -0.0000740100000000 ] - [ -0.0000008600000000, 0.0000229300000000, -0.0005523000000000 ] - [ -0.0000009700000000, -0.0000212700000000, -0.0000740100000000 ] - [ -0.0019823100000000, 0.0000000000000000, 0.0003163300000000 ] - [ 0.0019827900000000, 0.0000000000000000, 0.0003148200000000 ] - [ -0.0016265000000000, 0.0000000000000000, 0.0003170700000000 ] - [ 0.0015822300000000, 0.0000000000000000, 0.0003116300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001396100000000, 0.0000000000000000, 0.0098272300000000 ] - [ -0.0001396100000000, 0.0000000000000000, 0.0098272300000000 ] - [ -0.0013746400000000, 0.0000000000000000, 0.0075571500000000 ] - [ 0.0013746400000000, 0.0000000000000000, 0.0075571500000000 ] - [ 0.0000000000000000, 0.0001396100000000, 0.0098272300000000 ] - [ 0.0000000000000000, -0.0013746400000000, 0.0075571500000000 ] - [ 0.0000000000000000, -0.0001396100000000, 0.0098272300000000 ] - [ 0.0000000000000000, 0.0013746400000000, 0.0075571500000000 ] - [ 0.0000000000000000, 0.0000025000000000, -0.0054551900000000 ] - [ 0.0000000000000000, -0.0000030400000000, -0.0054544100000000 ] - [ 0.0000000000000000, -0.0000025000000000, -0.0054551900000000 ] - [ 0.0000000000000000, 0.0000030400000000, -0.0054544100000000 ] - [ 0.0000025000000000, 0.0000000000000000, -0.0054551900000000 ] - [ -0.0000025000000000, 0.0000000000000000, -0.0054551900000000 ] - [ -0.0000030400000000, 0.0000000000000000, -0.0054544100000000 ] - [ 0.0000030400000000, 0.0000000000000000, -0.0054544100000000 ] - [ 0.0000000000000000, -0.0002772500000000, -0.0013185200000000 ] - [ 0.0000000000000000, -0.0001189700000000, -0.0011413700000000 ] - [ 0.0000000000000000, 0.0002772500000000, -0.0013185200000000 ] - [ 0.0000000000000000, 0.0001189700000000, -0.0011413700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029236500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029258200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029258200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029139300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010107900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010295300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010295300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009911800000000 ] - [ -0.0007327600000000, -0.0007327600000000, -0.0024941200000000 ] - [ 0.0007327600000000, -0.0007327600000000, -0.0024941200000000 ] - [ -0.0007327600000000, 0.0007327600000000, -0.0024941200000000 ] - [ 0.0007327600000000, 0.0007327600000000, -0.0024941200000000 ] - [ -0.0002772500000000, 0.0000000000000000, -0.0013185200000000 ] - [ 0.0002772500000000, 0.0000000000000000, -0.0013185200000000 ] - [ -0.0001189700000000, 0.0000000000000000, -0.0011413700000000 ] - [ 0.0001189700000000, 0.0000000000000000, -0.0011413700000000 ] - [ 0.0000000000000000, -0.0000022300000000, 0.0033956400000000 ] - [ 0.0000000000000000, 0.0000029000000000, 0.0033964800000000 ] - [ 0.0000000000000000, 0.0000022300000000, 0.0033956400000000 ] - [ 0.0000000000000000, -0.0000029000000000, 0.0033964800000000 ] - [ -0.0000022300000000, 0.0000000000000000, 0.0033956400000000 ] - [ 0.0000022300000000, 0.0000000000000000, 0.0033956400000000 ] - [ 0.0000029000000000, 0.0000000000000000, 0.0033964800000000 ] - [ -0.0000029000000000, 0.0000000000000000, 0.0033964800000000 ] - [ 0.0000771600000000, 0.0000000000000000, 0.0007251000000000 ] - [ -0.0000771600000000, 0.0000000000000000, 0.0007251000000000 ] - [ 0.0013723700000000, 0.0000000000000000, -0.0013071700000000 ] - [ -0.0013723700000000, 0.0000000000000000, -0.0013071700000000 ] - [ 0.0000000000000000, 0.0000771600000000, 0.0007251000000000 ] - [ 0.0000000000000000, 0.0013723700000000, -0.0013071700000000 ] - [ 0.0000000000000000, -0.0000771600000000, 0.0007251000000000 ] - [ 0.0000000000000000, -0.0013723700000000, -0.0013071700000000 ] - [ 0.0002717000000000, 0.0000000000000000, -0.0013170200000000 ] - [ -0.0002717000000000, 0.0000000000000000, -0.0013170200000000 ] - [ 0.0001193700000000, 0.0000000000000000, -0.0011429800000000 ] - [ -0.0001193700000000, 0.0000000000000000, -0.0011429800000000 ] - [ -0.0000012600000000, -0.0000012600000000, 0.0142808500000000 ] - [ 0.0000012600000000, -0.0000012600000000, 0.0142808500000000 ] - [ -0.0000012600000000, 0.0000012600000000, 0.0142808500000000 ] - [ 0.0000012600000000, 0.0000012600000000, 0.0142808500000000 ] - [ 0.0007281100000000, 0.0007281100000000, 0.0004755500000000 ] - [ -0.0007281100000000, 0.0007281100000000, 0.0004755500000000 ] - [ 0.0007281100000000, -0.0007281100000000, 0.0004755500000000 ] - [ -0.0007281100000000, -0.0007281100000000, 0.0004755500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039912800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040092500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040092500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039717600000000 ] - [ 0.0000000000000000, 0.0002717000000000, -0.0013170200000000 ] - [ 0.0000000000000000, 0.0001193700000000, -0.0011429800000000 ] - [ 0.0000000000000000, -0.0002717000000000, -0.0013170200000000 ] - [ 0.0000000000000000, -0.0001193700000000, -0.0011429800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0951348500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102875600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102875600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061559200000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0016312700000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0016312700000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0016312700000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0016312700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127945700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128057200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128057200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127825400000000 ] - [ 0.0146753800000000, 0.0146753800000000, -0.0090915500000000 ] - [ -0.0146753800000000, 0.0146753800000000, -0.0090915500000000 ] - [ 0.0146753800000000, -0.0146753800000000, -0.0090915500000000 ] - [ -0.0146753800000000, -0.0146753800000000, -0.0090915500000000 ] - [ -0.0145534300000000, -0.0145534300000000, 0.0078569000000000 ] - [ 0.0145534300000000, -0.0145534300000000, 0.0078569000000000 ] - [ -0.0145534300000000, 0.0145534300000000, 0.0078569000000000 ] - [ 0.0145534300000000, 0.0145534300000000, 0.0078569000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041421200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041309200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041309200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041532900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039077900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020188400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020188400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012755700000000 ] - [ 0.0000791900000000, 0.0000791900000000, 0.0023551200000000 ] - [ -0.0000791900000000, 0.0000791900000000, 0.0023551200000000 ] - [ 0.0000791900000000, -0.0000791900000000, 0.0023551200000000 ] - [ -0.0000791900000000, -0.0000791900000000, 0.0023551200000000 ] - [ -0.0000777800000000, -0.0000777800000000, 0.0017315900000000 ] - [ 0.0000777800000000, -0.0000777800000000, 0.0017315900000000 ] - [ -0.0000777800000000, 0.0000777800000000, 0.0017315900000000 ] - [ 0.0000777800000000, 0.0000777800000000, 0.0017315900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045015400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026506000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026506000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019004900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000011000000000, 0.0000000000000000, 0.0044200300000000 ] - [ -0.0000003600000000, 0.0000000000000000, 0.0044259800000000 ] - [ -0.0000006300000000, 0.0000000000000000, 0.0044222900000000 ] - [ -0.0000004700000000, 0.0000000000000000, 0.0044229900000000 ] - [ 0.0000020300000000, -0.0000002500000000, 0.0044231400000000 ] - [ -0.0000077600000000, 0.0000000000000000, 0.0044226600000000 ] - [ 0.0000020300000000, 0.0000002500000000, 0.0044231400000000 ] - [ -0.0000077600000000, 0.0000000000000000, 0.0044226600000000 ] - [ 0.0120730700000000, -0.0005036000000000, -0.0044582500000000 ] - [ -0.0177186200000000, 0.0000114000000000, -0.0044077900000000 ] - [ 0.0120730700000000, 0.0005036000000000, -0.0044582500000000 ] - [ -0.0177186200000000, -0.0000114000000000, -0.0044077900000000 ] - [ 0.0415583500000000, 0.0000000000000000, 0.0056279900000000 ] - [ 0.0331922200000000, 0.0000000000000000, -0.0137402000000000 ] - [ -0.0006519300000000, 0.0000000000000000, -0.0036469800000000 ] - [ -0.0007467500000000, 0.0000000000000000, -0.0051656200000000 ] - [ 0.0015700700000000, -0.0000014100000000, -0.0000001500000000 ] - [ -0.0015234000000000, -0.0000013000000000, -0.0000108600000000 ] - [ 0.0015700700000000, 0.0000014100000000, -0.0000001500000000 ] - [ -0.0015234000000000, 0.0000013000000000, -0.0000108600000000 ] - [ 0.0160501200000000, 0.0000000000000000, -0.0003470300000000 ] - [ -0.0162909900000000, 0.0000000000000000, 0.0000078700000000 ] - [ 0.0027563400000000, 0.0000000000000000, 0.0000404800000000 ] - [ -0.0026036400000000, 0.0000000000000000, 0.0000331500000000 ] - [ 0.0166885800000000, 0.0000000000000000, 0.0020737000000000 ] - [ -0.0174794000000000, 0.0000000000000000, 0.0014682700000000 ] - [ 0.0010313700000000, 0.0000000000000000, 0.0014864900000000 ] - [ -0.0006427600000000, 0.0000000000000000, 0.0015060500000000 ] - [ -0.0000044000000000, -0.0000001800000000, -0.0014710500000000 ] - [ -0.0000030300000000, 0.0000005800000000, -0.0015241700000000 ] - [ -0.0000044000000000, 0.0000001800000000, -0.0014710500000000 ] - [ -0.0000030300000000, -0.0000005800000000, -0.0015241700000000 ] - [ -0.0004322300000000, 0.0000000000000000, 0.0005725400000000 ] - [ -0.0004510100000000, 0.0000000000000000, -0.0005979900000000 ] - [ -0.0000179300000000, 0.0000000000000000, 0.0009331700000000 ] - [ -0.0000138300000000, 0.0000000000000000, -0.0009542800000000 ] - [ 0.0011272500000000, -0.0000098100000000, 0.0044261600000000 ] - [ -0.0011325100000000, -0.0000026500000000, 0.0044255300000000 ] - [ 0.0011272500000000, 0.0000098100000000, 0.0044261600000000 ] - [ -0.0011325100000000, 0.0000026500000000, 0.0044255300000000 ] - [ -0.0001612100000000, 0.0000000000000000, 0.0041119300000000 ] - [ -0.0001560200000000, 0.0000000000000000, 0.0047406300000000 ] - [ 0.0000086100000000, 0.0000000000000000, 0.0024799100000000 ] - [ 0.0000091400000000, 0.0000000000000000, 0.0063659600000000 ] - [ 0.0000003800000000, 0.0000000000000000, -0.0044308500000000 ] - [ -0.0000005400000000, 0.0000000000000000, -0.0044343000000000 ] - [ 0.0000004400000000, 0.0000000000000000, -0.0044314600000000 ] - [ -0.0000005900000000, 0.0000000000000000, -0.0044332200000000 ] - [ 0.0000008900000000, -0.0000007600000000, -0.0044326000000000 ] - [ -0.0000029800000000, -0.0000008400000000, -0.0044326700000000 ] - [ 0.0000008900000000, 0.0000007600000000, -0.0044326000000000 ] - [ -0.0000029800000000, 0.0000008400000000, -0.0044326700000000 ] - [ -0.0000148100000000, 0.0000000000000000, 0.0000096200000000 ] - [ -0.0000055800000000, 0.0000000000000000, -0.0000177800000000 ] - [ -0.0000033100000000, 0.0000000000000000, -0.0000012900000000 ] - [ 0.0000041900000000, 0.0000000000000000, -0.0000144500000000 ] - [ -0.0000017400000000, 0.0000003000000000, -0.0000028700000000 ] - [ -0.0000020800000000, -0.0000004500000000, -0.0000275600000000 ] - [ -0.0000017400000000, -0.0000003000000000, -0.0000028700000000 ] - [ -0.0000020800000000, 0.0000004500000000, -0.0000275600000000 ] - [ -0.0000019500000000, 0.0000016100000000, 0.0014773900000000 ] - [ -0.0000010400000000, 0.0000014900000000, 0.0014793500000000 ] - [ -0.0000019500000000, -0.0000016100000000, 0.0014773900000000 ] - [ -0.0000010400000000, -0.0000014900000000, 0.0014793500000000 ] - [ 0.0002786600000000, 0.0000000000000000, -0.0015421300000000 ] - [ -0.0004193200000000, 0.0000000000000000, -0.0015176500000000 ] - [ 0.0002411400000000, 0.0000000000000000, -0.0014891600000000 ] - [ -0.0002449400000000, 0.0000000000000000, -0.0015018600000000 ] - [ 0.0000103600000000, 0.0000063200000000, -0.0000077200000000 ] - [ -0.0000124200000000, 0.0000071000000000, -0.0000045200000000 ] - [ 0.0000103600000000, -0.0000063200000000, -0.0000077200000000 ] - [ -0.0000124200000000, -0.0000071000000000, -0.0000045200000000 ] - [ -0.0000030800000000, 0.0000000000000000, 0.0000081400000000 ] - [ 0.0000032300000000, 0.0000000000000000, 0.0000081600000000 ] - [ -0.0000034700000000, 0.0000000000000000, 0.0000084200000000 ] - [ 0.0000031800000000, 0.0000000000000000, 0.0000082200000000 ] - [ 0.0042119600000000, 0.0135583600000000, 0.0146609300000000 ] - [ 0.0042032700000000, -0.0133921500000000, -0.0145665800000000 ] - [ 0.0042119600000000, -0.0135583600000000, 0.0146609300000000 ] - [ 0.0042032700000000, 0.0133921500000000, -0.0145665800000000 ] - [ -0.2768647600000000, 0.0000000000000000, 0.0074249000000000 ] - [ 0.1946139400000000, 0.0000000000000000, 0.0083947500000000 ] - [ -0.0038844900000000, 0.0000000000000000, 0.0084331700000000 ] - [ 0.0042162100000000, 0.0000000000000000, 0.0084192400000000 ] - [ 0.0000035500000000, -0.0000057400000000, -0.0084588400000000 ] - [ 0.0000041000000000, 0.0000043600000000, -0.0084264500000000 ] - [ 0.0000035500000000, 0.0000057400000000, -0.0084588400000000 ] - [ 0.0000041000000000, -0.0000043600000000, -0.0084264500000000 ] - [ 0.0000032900000000, -0.0000002600000000, 0.0084822800000000 ] - [ 0.0000016000000000, 0.0000012000000000, 0.0084916700000000 ] - [ 0.0000032900000000, 0.0000002600000000, 0.0084822800000000 ] - [ 0.0000016000000000, -0.0000012000000000, 0.0084916700000000 ] - [ -0.0018072700000000, 0.0000000000000000, -0.0084289900000000 ] - [ 0.0018514800000000, 0.0000000000000000, -0.0084410300000000 ] - [ -0.0029988600000000, 0.0000000000000000, -0.0084774700000000 ] - [ 0.0030506400000000, 0.0000000000000000, -0.0084737200000000 ] - [ -0.0006321900000000, 0.0000000000000000, -0.0003064600000000 ] - [ 0.0007554800000000, 0.0000000000000000, -0.0003048000000000 ] - [ -0.0007682300000000, 0.0000000000000000, -0.0003049200000000 ] - [ 0.0007975500000000, 0.0000000000000000, -0.0003031400000000 ] - [ 0.0011110300000000, 0.0038931000000000, -0.0065172500000000 ] - [ 0.0011732500000000, -0.0039211200000000, 0.0071419700000000 ] - [ 0.0011110300000000, -0.0038931000000000, -0.0065172500000000 ] - [ 0.0011732500000000, 0.0039211200000000, 0.0071419700000000 ] - [ 0.0000092400000000, -0.0000448000000000, -0.0002132500000000 ] - [ 0.0000022700000000, 0.0000484900000000, -0.0003920300000000 ] - [ 0.0000092400000000, 0.0000448000000000, -0.0002132500000000 ] - [ 0.0000022700000000, -0.0000484900000000, -0.0003920300000000 ] - [ 0.0000019700000000, 0.0000000000000000, 0.0003277300000000 ] - [ -0.0000055600000000, 0.0000000000000000, 0.0003250500000000 ] - [ 0.0000018200000000, 0.0000000000000000, 0.0003232100000000 ] - [ 0.0000016600000000, 0.0000000000000000, 0.0003237800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000493900000000, 0.0000000000000000, 0.0016826000000000 ] - [ 0.0000493900000000, 0.0000000000000000, 0.0016826000000000 ] - [ 0.0000535300000000, 0.0000000000000000, 0.0016832200000000 ] - [ -0.0000535300000000, 0.0000000000000000, 0.0016832200000000 ] - [ 0.0000000000000000, -0.0000493900000000, 0.0016826000000000 ] - [ 0.0000000000000000, 0.0000535300000000, 0.0016832200000000 ] - [ 0.0000000000000000, 0.0000493900000000, 0.0016826000000000 ] - [ 0.0000000000000000, -0.0000535300000000, 0.0016832200000000 ] - [ 0.0000000000000000, 0.0141592200000000, 0.0202368700000000 ] - [ 0.0000000000000000, -0.0011257900000000, 0.0023691900000000 ] - [ 0.0000000000000000, -0.0141592200000000, 0.0202368700000000 ] - [ 0.0000000000000000, 0.0011257900000000, 0.0023691900000000 ] - [ 0.0141592200000000, 0.0000000000000000, 0.0202368700000000 ] - [ -0.0141592200000000, 0.0000000000000000, 0.0202368700000000 ] - [ -0.0011257900000000, 0.0000000000000000, 0.0023691900000000 ] - [ 0.0011257900000000, 0.0000000000000000, 0.0023691900000000 ] - [ 0.0000000000000000, 0.0051663600000000, -0.0041302300000000 ] - [ 0.0000000000000000, -0.0005587400000000, -0.0032671300000000 ] - [ 0.0000000000000000, -0.0051663600000000, -0.0041302300000000 ] - [ 0.0000000000000000, 0.0005587400000000, -0.0032671300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0204291500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113683200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113683200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096495300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1978610900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0179077700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0179077700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0180891900000000 ] - [ 0.0001327500000000, 0.0001327500000000, -0.0081200600000000 ] - [ -0.0001327500000000, 0.0001327500000000, -0.0081200600000000 ] - [ 0.0001327500000000, -0.0001327500000000, -0.0081200600000000 ] - [ -0.0001327500000000, -0.0001327500000000, -0.0081200600000000 ] - [ 0.0051663600000000, 0.0000000000000000, -0.0041302300000000 ] - [ -0.0051663600000000, 0.0000000000000000, -0.0041302300000000 ] - [ -0.0005587400000000, 0.0000000000000000, -0.0032671300000000 ] - [ 0.0005587400000000, 0.0000000000000000, -0.0032671300000000 ] - [ 0.0000000000000000, -0.0104226600000000, -0.0010731300000000 ] - [ 0.0000000000000000, -0.0018276500000000, 0.0044931400000000 ] - [ 0.0000000000000000, 0.0104226600000000, -0.0010731300000000 ] - [ 0.0000000000000000, 0.0018276500000000, 0.0044931400000000 ] - [ -0.0104226600000000, 0.0000000000000000, -0.0010731300000000 ] - [ 0.0104226600000000, 0.0000000000000000, -0.0010731300000000 ] - [ -0.0018276500000000, 0.0000000000000000, 0.0044931400000000 ] - [ 0.0018276500000000, 0.0000000000000000, 0.0044931400000000 ] - [ 0.0000022800000000, 0.0000000000000000, -0.0071605000000000 ] - [ -0.0000022800000000, 0.0000000000000000, -0.0071605000000000 ] - [ -0.0000046700000000, 0.0000000000000000, -0.0071591000000000 ] - [ 0.0000046700000000, 0.0000000000000000, -0.0071591000000000 ] - [ 0.0000000000000000, 0.0000022800000000, -0.0071605000000000 ] - [ 0.0000000000000000, -0.0000046700000000, -0.0071591000000000 ] - [ 0.0000000000000000, -0.0000022800000000, -0.0071605000000000 ] - [ 0.0000000000000000, 0.0000046700000000, -0.0071591000000000 ] - [ -0.0004089600000000, 0.0000000000000000, -0.0033218600000000 ] - [ 0.0004089600000000, 0.0000000000000000, -0.0033218600000000 ] - [ -0.0000959300000000, 0.0000000000000000, -0.0031945100000000 ] - [ 0.0000959300000000, 0.0000000000000000, -0.0031945100000000 ] - [ 0.0000018400000000, 0.0000018400000000, -0.0077547500000000 ] - [ -0.0000018400000000, 0.0000018400000000, -0.0077547500000000 ] - [ 0.0000018400000000, -0.0000018400000000, -0.0077547500000000 ] - [ -0.0000018400000000, -0.0000018400000000, -0.0077547500000000 ] - [ -0.0000158400000000, -0.0000158400000000, -0.0051401000000000 ] - [ 0.0000158400000000, -0.0000158400000000, -0.0051401000000000 ] - [ -0.0000158400000000, 0.0000158400000000, -0.0051401000000000 ] - [ 0.0000158400000000, 0.0000158400000000, -0.0051401000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0180299000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060859700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060859700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038723000000000 ] - [ 0.0000000000000000, -0.0004089600000000, -0.0033218600000000 ] - [ 0.0000000000000000, -0.0000959300000000, -0.0031945100000000 ] - [ 0.0000000000000000, 0.0004089600000000, -0.0033218600000000 ] - [ 0.0000000000000000, 0.0000959300000000, -0.0031945100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043353400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043480500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043480500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043244100000000 ] - [ 0.0153790100000000, 0.0153790100000000, -0.0006361000000000 ] - [ -0.0153790100000000, 0.0153790100000000, -0.0006361000000000 ] - [ 0.0153790100000000, -0.0153790100000000, -0.0006361000000000 ] - [ -0.0153790100000000, -0.0153790100000000, -0.0006361000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3069367600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0198309500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0198309500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0201569300000000 ] - [ -0.0000179900000000, -0.0000179900000000, 0.0030617900000000 ] - [ 0.0000179900000000, -0.0000179900000000, 0.0030617900000000 ] - [ -0.0000179900000000, 0.0000179900000000, 0.0030617900000000 ] - [ 0.0000179900000000, 0.0000179900000000, 0.0030617900000000 ] - [ 0.0000048000000000, 0.0000048000000000, 0.0199556100000000 ] - [ -0.0000048000000000, 0.0000048000000000, 0.0199556100000000 ] - [ 0.0000048000000000, -0.0000048000000000, 0.0199556100000000 ] - [ -0.0000048000000000, -0.0000048000000000, 0.0199556100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0500647700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081034700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081034700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0080137700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118087400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030035400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030035400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033013500000000 ] - [ -0.0173708800000000, -0.0173708800000000, 0.0045736500000000 ] - [ 0.0173708800000000, -0.0173708800000000, 0.0045736500000000 ] - [ -0.0173708800000000, 0.0173708800000000, 0.0045736500000000 ] - [ 0.0173708800000000, 0.0173708800000000, 0.0045736500000000 ] - [ 0.0014227200000000, 0.0014227200000000, 0.0052030900000000 ] - [ -0.0014227200000000, 0.0014227200000000, 0.0052030900000000 ] - [ 0.0014227200000000, -0.0014227200000000, 0.0052030900000000 ] - [ -0.0014227200000000, -0.0014227200000000, 0.0052030900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065457100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057443600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057443600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055485100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000491400000000, 0.0000000000000000, 0.0071551600000000 ] - [ -0.0000491400000000, 0.0000000000000000, 0.0071551600000000 ] - [ -0.0000531000000000, 0.0000000000000000, 0.0071548200000000 ] - [ 0.0000531000000000, 0.0000000000000000, 0.0071548200000000 ] - [ 0.0000000000000000, 0.0000491400000000, 0.0071551600000000 ] - [ 0.0000000000000000, -0.0000531000000000, 0.0071548200000000 ] - [ 0.0000000000000000, -0.0000491400000000, 0.0071551600000000 ] - [ 0.0000000000000000, 0.0000531000000000, 0.0071548200000000 ] - [ 0.0000000000000000, -0.0149972700000000, -0.0294934700000000 ] - [ 0.0000000000000000, 0.0011693100000000, -0.0111640000000000 ] - [ 0.0000000000000000, 0.0149972700000000, -0.0294934700000000 ] - [ 0.0000000000000000, -0.0011693100000000, -0.0111640000000000 ] - [ -0.0149972700000000, 0.0000000000000000, -0.0294934700000000 ] - [ 0.0149972700000000, 0.0000000000000000, -0.0294934700000000 ] - [ 0.0011693100000000, 0.0000000000000000, -0.0111640000000000 ] - [ -0.0011693100000000, 0.0000000000000000, -0.0111640000000000 ] - [ 0.0000000000000000, -0.0051662000000000, 0.0041173000000000 ] - [ 0.0000000000000000, 0.0005541800000000, 0.0032454100000000 ] - [ 0.0000000000000000, 0.0051662000000000, 0.0041173000000000 ] - [ 0.0000000000000000, -0.0005541800000000, 0.0032454100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0229842000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0113134500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0113134500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0095868500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2091783400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0149330400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0149330400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0150733000000000 ] - [ -0.0001326500000000, -0.0001326500000000, 0.0051112900000000 ] - [ 0.0001326500000000, -0.0001326500000000, 0.0051112900000000 ] - [ -0.0001326500000000, 0.0001326500000000, 0.0051112900000000 ] - [ 0.0001326500000000, 0.0001326500000000, 0.0051112900000000 ] - [ -0.0051662000000000, 0.0000000000000000, 0.0041173000000000 ] - [ 0.0051662000000000, 0.0000000000000000, 0.0041173000000000 ] - [ 0.0005541800000000, 0.0000000000000000, 0.0032454100000000 ] - [ -0.0005541800000000, 0.0000000000000000, 0.0032454100000000 ] - [ 0.0000000000000000, 0.0103628200000000, 0.0098720100000000 ] - [ 0.0000000000000000, 0.0018154600000000, 0.0043583800000000 ] - [ 0.0000000000000000, -0.0103628200000000, 0.0098720100000000 ] - [ 0.0000000000000000, -0.0018154600000000, 0.0043583800000000 ] - [ 0.0103628200000000, 0.0000000000000000, 0.0098720100000000 ] - [ -0.0103628200000000, 0.0000000000000000, 0.0098720100000000 ] - [ 0.0018154600000000, 0.0000000000000000, 0.0043583800000000 ] - [ -0.0018154600000000, 0.0000000000000000, 0.0043583800000000 ] - [ -0.0000022500000000, 0.0000000000000000, -0.0017023100000000 ] - [ 0.0000022500000000, 0.0000000000000000, -0.0017023100000000 ] - [ 0.0000047400000000, 0.0000000000000000, -0.0017037900000000 ] - [ -0.0000047400000000, 0.0000000000000000, -0.0017037900000000 ] - [ 0.0000000000000000, -0.0000022500000000, -0.0017023100000000 ] - [ 0.0000000000000000, 0.0000047400000000, -0.0017037900000000 ] - [ 0.0000000000000000, 0.0000022500000000, -0.0017023100000000 ] - [ 0.0000000000000000, -0.0000047400000000, -0.0017037900000000 ] - [ 0.0004108800000000, 0.0000000000000000, 0.0033064500000000 ] - [ -0.0004108800000000, 0.0000000000000000, 0.0033064500000000 ] - [ 0.0000957600000000, 0.0000000000000000, 0.0031795600000000 ] - [ -0.0000957600000000, 0.0000000000000000, 0.0031795600000000 ] - [ -0.0000018000000000, -0.0000018000000000, 0.0077192000000000 ] - [ 0.0000018000000000, -0.0000018000000000, 0.0077192000000000 ] - [ -0.0000018000000000, 0.0000018000000000, 0.0077192000000000 ] - [ 0.0000018000000000, 0.0000018000000000, 0.0077192000000000 ] - [ 0.0000158900000000, 0.0000158900000000, 0.0080885800000000 ] - [ -0.0000158900000000, 0.0000158900000000, 0.0080885800000000 ] - [ 0.0000158900000000, -0.0000158900000000, 0.0080885800000000 ] - [ -0.0000158900000000, -0.0000158900000000, 0.0080885800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0150556800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030824900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030824900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008744600000000 ] - [ 0.0000000000000000, 0.0004108800000000, 0.0033064500000000 ] - [ 0.0000000000000000, 0.0000957600000000, 0.0031795600000000 ] - [ 0.0000000000000000, -0.0004108800000000, 0.0033064500000000 ] - [ 0.0000000000000000, -0.0000957600000000, 0.0031795600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043154500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043280300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043280300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043044800000000 ] - [ -0.0152082200000000, -0.0152082200000000, 0.0005969400000000 ] - [ 0.0152082200000000, -0.0152082200000000, 0.0005969400000000 ] - [ -0.0152082200000000, 0.0152082200000000, 0.0005969400000000 ] - [ 0.0152082200000000, 0.0152082200000000, 0.0005969400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3374006500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0365360600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0365360600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0369797300000000 ] - [ 0.0000176600000000, 0.0000176600000000, -0.0199460600000000 ] - [ -0.0000176600000000, 0.0000176600000000, -0.0199460600000000 ] - [ 0.0000176600000000, -0.0000176600000000, -0.0199460600000000 ] - [ -0.0000176600000000, -0.0000176600000000, -0.0199460600000000 ] - [ -0.0000048000000000, -0.0000048000000000, -0.0029663100000000 ] - [ 0.0000048000000000, -0.0000048000000000, -0.0029663100000000 ] - [ -0.0000048000000000, 0.0000048000000000, -0.0029663100000000 ] - [ 0.0000048000000000, 0.0000048000000000, -0.0029663100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0665457900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088279100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088279100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089098000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0124239000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036197100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036197100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039037600000000 ] - [ 0.0174161100000000, 0.0174161100000000, -0.0039468900000000 ] - [ -0.0174161100000000, 0.0174161100000000, -0.0039468900000000 ] - [ 0.0174161100000000, -0.0174161100000000, -0.0039468900000000 ] - [ -0.0174161100000000, -0.0174161100000000, -0.0039468900000000 ] - [ -0.0014205000000000, -0.0014205000000000, -0.0057976300000000 ] - [ 0.0014205000000000, -0.0014205000000000, -0.0057976300000000 ] - [ -0.0014205000000000, 0.0014205000000000, -0.0057976300000000 ] - [ 0.0014205000000000, 0.0014205000000000, -0.0057976300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050933100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050933100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048992400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011986900000000, 0.0000000000000000, 0.0080118000000000 ] - [ -0.0012120400000000, 0.0000000000000000, 0.0008637100000000 ] - [ 0.0003463400000000, 0.0000000000000000, 0.0074080600000000 ] - [ 0.0003434000000000, 0.0000000000000000, 0.0014651000000000 ] - [ 0.0077772200000000, 0.0000066500000000, 0.0044263800000000 ] - [ -0.0078912900000000, -0.0000015700000000, 0.0044294900000000 ] - [ 0.0077772200000000, -0.0000066500000000, 0.0044263800000000 ] - [ -0.0078912900000000, 0.0000015700000000, 0.0044294900000000 ] - [ 0.0002127700000000, 0.0000005600000000, -0.0044271100000000 ] - [ -0.0002207100000000, 0.0000033500000000, -0.0044277100000000 ] - [ 0.0002127700000000, -0.0000005600000000, -0.0044271100000000 ] - [ -0.0002207100000000, -0.0000033500000000, -0.0044277100000000 ] - [ -0.0000501400000000, 0.0000000000000000, -0.0043586200000000 ] - [ -0.0000485400000000, 0.0000000000000000, -0.0044933500000000 ] - [ 0.0000134000000000, 0.0000000000000000, -0.0045486600000000 ] - [ 0.0000066900000000, 0.0000000000000000, -0.0043105900000000 ] - [ 0.0123776800000000, 0.0000094700000000, -0.0000135400000000 ] - [ -0.0072743100000000, -0.0000015600000000, -0.0000219800000000 ] - [ 0.0123776800000000, -0.0000094700000000, -0.0000135400000000 ] - [ -0.0072743100000000, 0.0000015600000000, -0.0000219800000000 ] - [ 0.0000914100000000, 0.0000000000000000, 0.0000095400000000 ] - [ -0.0001350100000000, 0.0000000000000000, 0.0000070600000000 ] - [ 0.0000910000000000, 0.0000000000000000, 0.0000079400000000 ] - [ -0.0000744000000000, 0.0000000000000000, 0.0000053500000000 ] - [ 0.0041925800000000, 0.0000000000000000, 0.0015015200000000 ] - [ -0.0053387000000000, 0.0000000000000000, 0.0015127700000000 ] - [ 0.0035193700000000, 0.0000000000000000, 0.0015045300000000 ] - [ -0.0030017800000000, 0.0000000000000000, 0.0014756900000000 ] - [ -0.0051976900000000, -0.0083420100000000, 0.0090064000000000 ] - [ -0.0052951600000000, 0.0083049200000000, -0.0119255200000000 ] - [ -0.0051976900000000, 0.0083420100000000, 0.0090064000000000 ] - [ -0.0052951600000000, -0.0083049200000000, -0.0119255200000000 ] - [ 0.0141598900000000, 0.0000000000000000, 0.0110029300000000 ] - [ 0.0124517100000000, 0.0000000000000000, -0.0099574300000000 ] - [ 0.0001415200000000, 0.0000000000000000, 0.0025445600000000 ] - [ 0.0000882200000000, 0.0000000000000000, -0.0025456600000000 ] - [ 0.0000018900000000, -0.0000003700000000, 0.0044313200000000 ] - [ -0.0000016100000000, 0.0000019100000000, 0.0044297500000000 ] - [ 0.0000018900000000, 0.0000003700000000, 0.0044313200000000 ] - [ -0.0000016100000000, -0.0000019100000000, 0.0044297500000000 ] - [ -0.0000033800000000, 0.0000000000000000, 0.0044344400000000 ] - [ -0.0000017400000000, 0.0000000000000000, 0.0044237100000000 ] - [ 0.0000031000000000, 0.0000000000000000, 0.0044332400000000 ] - [ 0.0000003700000000, 0.0000000000000000, 0.0044298800000000 ] - [ -0.0000094600000000, 0.0000000000000000, -0.0042154600000000 ] - [ -0.0000109600000000, 0.0000000000000000, -0.0046363600000000 ] - [ 0.0000055100000000, 0.0000000000000000, -0.0041453300000000 ] - [ 0.0000037700000000, 0.0000000000000000, -0.0047058100000000 ] - [ 0.0005183500000000, -0.0000008900000000, -0.0044265400000000 ] - [ -0.0005355300000000, -0.0000008500000000, -0.0044263400000000 ] - [ 0.0005183500000000, 0.0000008900000000, -0.0044265400000000 ] - [ -0.0005355300000000, 0.0000008500000000, -0.0044263400000000 ] - [ -0.0000046300000000, 0.0000000000000000, 0.0000154100000000 ] - [ 0.0000033000000000, 0.0000000000000000, -0.0000053900000000 ] - [ -0.0000046200000000, 0.0000000000000000, 0.0000113300000000 ] - [ 0.0000045400000000, 0.0000000000000000, -0.0000111500000000 ] - [ -0.0000644800000000, -0.0002900900000000, 0.0031434300000000 ] - [ -0.0000688700000000, 0.0002880200000000, -0.0031269000000000 ] - [ -0.0000644800000000, 0.0002900900000000, 0.0031434300000000 ] - [ -0.0000688700000000, -0.0002880200000000, -0.0031269000000000 ] - [ -0.0000058000000000, -0.0000014100000000, 0.0019541800000000 ] - [ -0.0000048900000000, 0.0000056400000000, 0.0010428700000000 ] - [ -0.0000058000000000, 0.0000014100000000, 0.0019541800000000 ] - [ -0.0000048900000000, -0.0000056400000000, 0.0010428700000000 ] - [ 0.0000055100000000, 0.0000000000000000, -0.0014966700000000 ] - [ -0.0000082800000000, 0.0000000000000000, -0.0015053900000000 ] - [ 0.0000044400000000, 0.0000000000000000, -0.0014790000000000 ] - [ -0.0000035900000000, 0.0000000000000000, -0.0014942900000000 ] - [ 0.0000363500000000, 0.0000103400000000, 0.0000009100000000 ] - [ -0.0000370600000000, 0.0000095600000000, 0.0000037900000000 ] - [ 0.0000363500000000, -0.0000103400000000, 0.0000009100000000 ] - [ -0.0000370600000000, -0.0000095600000000, 0.0000037900000000 ] - [ -0.0019823800000000, 0.0000000000000000, 0.0000024600000000 ] - [ 0.0019822500000000, 0.0000000000000000, -0.0000044800000000 ] - [ -0.0016269800000000, 0.0000000000000000, -0.0000004100000000 ] - [ 0.0015832900000000, 0.0000000000000000, -0.0000029800000000 ] - [ -0.0000019800000000, -0.0000234800000000, 0.0000757100000000 ] - [ -0.0000024400000000, 0.0000200900000000, -0.0000804800000000 ] - [ -0.0000019800000000, 0.0000234800000000, 0.0000757100000000 ] - [ -0.0000024400000000, -0.0000200900000000, -0.0000804800000000 ] - [ -0.0006348800000000, 0.0000000000000000, 0.0084557400000000 ] - [ 0.0007570500000000, 0.0000000000000000, 0.0084498400000000 ] - [ -0.0007677900000000, 0.0000000000000000, 0.0084593600000000 ] - [ 0.0007983600000000, 0.0000000000000000, 0.0084718500000000 ] - [ 0.0011253800000000, 0.0039150500000000, -0.0259008400000000 ] - [ 0.0011613600000000, -0.0038966500000000, 0.0088867000000000 ] - [ 0.0011253800000000, -0.0039150500000000, -0.0259008400000000 ] - [ 0.0011613600000000, 0.0038966500000000, 0.0088867000000000 ] - [ 0.0000050100000000, -0.0000457900000000, 0.0070339000000000 ] - [ 0.0000040500000000, 0.0000468900000000, 0.0098772600000000 ] - [ 0.0000050100000000, 0.0000457900000000, 0.0070339000000000 ] - [ 0.0000040500000000, -0.0000468900000000, 0.0098772600000000 ] - [ 0.0000067400000000, 0.0000000000000000, -0.0084744500000000 ] - [ -0.0000039300000000, 0.0000000000000000, -0.0084725800000000 ] - [ -0.0000001500000000, 0.0000000000000000, -0.0084779300000000 ] - [ 0.0000005200000000, 0.0000000000000000, -0.0084740900000000 ] - [ -0.0771103800000000, 0.0000000000000000, -0.0015949600000000 ] - [ 0.0507818700000000, 0.0000000000000000, -0.0002671700000000 ] - [ -0.0093171100000000, 0.0000000000000000, -0.0002522300000000 ] - [ 0.0097781800000000, 0.0000000000000000, -0.0003026100000000 ] - [ 0.0019979400000000, 0.0183136400000000, 0.0112623800000000 ] - [ 0.0020737400000000, -0.0181950600000000, -0.0105525800000000 ] - [ 0.0019979400000000, -0.0183136400000000, 0.0112623800000000 ] - [ 0.0020737400000000, 0.0181950600000000, -0.0105525800000000 ] - [ 0.0000020600000000, -0.0000024500000000, -0.0003509200000000 ] - [ 0.0000002500000000, -0.0000013800000000, -0.0002820400000000 ] - [ 0.0000020600000000, 0.0000024500000000, -0.0003509200000000 ] - [ 0.0000002500000000, 0.0000013800000000, -0.0002820400000000 ] - [ -0.0001776400000000, 0.0000000000000000, 0.0003109400000000 ] - [ 0.0001733200000000, 0.0000000000000000, 0.0003113600000000 ] - [ -0.0001759300000000, 0.0000000000000000, 0.0003089400000000 ] - [ 0.0001809800000000, 0.0000000000000000, 0.0003100300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0034288800000000, 0.0000000000000000, 0.0019949200000000 ] - [ -0.0034288800000000, 0.0000000000000000, 0.0019949200000000 ] - [ 0.0002067700000000, 0.0000000000000000, 0.0039330400000000 ] - [ -0.0002067700000000, 0.0000000000000000, 0.0039330400000000 ] - [ 0.0000000000000000, 0.0034288800000000, 0.0019949200000000 ] - [ 0.0000000000000000, 0.0002067700000000, 0.0039330400000000 ] - [ 0.0000000000000000, -0.0034288800000000, 0.0019949200000000 ] - [ 0.0000000000000000, -0.0002067700000000, 0.0039330400000000 ] - [ 0.0000000000000000, -0.0018802000000000, -0.0059572000000000 ] - [ 0.0000000000000000, -0.0003060500000000, -0.0053876200000000 ] - [ 0.0000000000000000, 0.0018802000000000, -0.0059572000000000 ] - [ 0.0000000000000000, 0.0003060500000000, -0.0053876200000000 ] - [ -0.0018802000000000, 0.0000000000000000, -0.0059572000000000 ] - [ 0.0018802000000000, 0.0000000000000000, -0.0059572000000000 ] - [ -0.0003060500000000, 0.0000000000000000, -0.0053876200000000 ] - [ 0.0003060500000000, 0.0000000000000000, -0.0053876200000000 ] - [ 0.0000000000000000, 0.0150999200000000, 0.0268757100000000 ] - [ 0.0000000000000000, -0.0034623100000000, 0.0058859600000000 ] - [ 0.0000000000000000, -0.0150999200000000, 0.0268757100000000 ] - [ 0.0000000000000000, 0.0034623100000000, 0.0058859600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057293300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034215900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034215900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030824300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0117855100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005088800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005088800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004299900000000 ] - [ 0.0060765800000000, 0.0060765800000000, 0.0036834200000000 ] - [ -0.0060765800000000, 0.0060765800000000, 0.0036834200000000 ] - [ 0.0060765800000000, -0.0060765800000000, 0.0036834200000000 ] - [ -0.0060765800000000, -0.0060765800000000, 0.0036834200000000 ] - [ 0.0150999200000000, 0.0000000000000000, 0.0268757100000000 ] - [ -0.0150999200000000, 0.0000000000000000, 0.0268757100000000 ] - [ -0.0034623100000000, 0.0000000000000000, 0.0058859600000000 ] - [ 0.0034623100000000, 0.0000000000000000, 0.0058859600000000 ] - [ 0.0000000000000000, -0.0001477500000000, 0.0030687600000000 ] - [ 0.0000000000000000, -0.0000542800000000, 0.0031532000000000 ] - [ 0.0000000000000000, 0.0001477500000000, 0.0030687600000000 ] - [ 0.0000000000000000, 0.0000542800000000, 0.0031532000000000 ] - [ -0.0001477500000000, 0.0000000000000000, 0.0030687600000000 ] - [ 0.0001477500000000, 0.0000000000000000, 0.0030687600000000 ] - [ -0.0000542800000000, 0.0000000000000000, 0.0031532000000000 ] - [ 0.0000542800000000, 0.0000000000000000, 0.0031532000000000 ] - [ 0.0000158500000000, 0.0000000000000000, -0.0058282200000000 ] - [ -0.0000158500000000, 0.0000000000000000, -0.0058282200000000 ] - [ 0.0000600400000000, 0.0000000000000000, -0.0057349700000000 ] - [ -0.0000600400000000, 0.0000000000000000, -0.0057349700000000 ] - [ 0.0000000000000000, 0.0000158500000000, -0.0058282200000000 ] - [ 0.0000000000000000, 0.0000600400000000, -0.0057349700000000 ] - [ 0.0000000000000000, -0.0000158500000000, -0.0058282200000000 ] - [ 0.0000000000000000, -0.0000600400000000, -0.0057349700000000 ] - [ -0.0000114300000000, 0.0000000000000000, -0.0015728900000000 ] - [ 0.0000114300000000, 0.0000000000000000, -0.0015728900000000 ] - [ -0.0000030900000000, 0.0000000000000000, -0.0015694100000000 ] - [ 0.0000030900000000, 0.0000000000000000, -0.0015694100000000 ] - [ 0.0004178700000000, 0.0004178700000000, -0.0031075000000000 ] - [ -0.0004178700000000, 0.0004178700000000, -0.0031075000000000 ] - [ 0.0004178700000000, -0.0004178700000000, -0.0031075000000000 ] - [ -0.0004178700000000, -0.0004178700000000, -0.0031075000000000 ] - [ 0.0000120600000000, 0.0000120600000000, -0.0016651500000000 ] - [ -0.0000120600000000, 0.0000120600000000, -0.0016651500000000 ] - [ 0.0000120600000000, -0.0000120600000000, -0.0016651500000000 ] - [ -0.0000120600000000, -0.0000120600000000, -0.0016651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049565200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046477200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046477200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045713800000000 ] - [ 0.0000000000000000, -0.0000114300000000, -0.0015728900000000 ] - [ 0.0000000000000000, -0.0000030900000000, -0.0015694100000000 ] - [ 0.0000000000000000, 0.0000114300000000, -0.0015728900000000 ] - [ 0.0000000000000000, 0.0000030900000000, -0.0015694100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041827800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023264400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023264400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015890100000000 ] - [ 0.0002413300000000, 0.0002413300000000, 0.0020374300000000 ] - [ -0.0002413300000000, 0.0002413300000000, 0.0020374300000000 ] - [ 0.0002413300000000, -0.0002413300000000, 0.0020374300000000 ] - [ -0.0002413300000000, -0.0002413300000000, 0.0020374300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0206500200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120479200000000 ] - [ -0.0067865900000000, -0.0067865900000000, -0.0041884600000000 ] - [ 0.0067865900000000, -0.0067865900000000, -0.0041884600000000 ] - [ -0.0067865900000000, 0.0067865900000000, -0.0041884600000000 ] - [ 0.0067865900000000, 0.0067865900000000, -0.0041884600000000 ] - [ -0.0000884500000000, -0.0000884500000000, 0.0139561000000000 ] - [ 0.0000884500000000, -0.0000884500000000, 0.0139561000000000 ] - [ -0.0000884500000000, 0.0000884500000000, 0.0139561000000000 ] - [ 0.0000884500000000, 0.0000884500000000, 0.0139561000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022495200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030632400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030632400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032600300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1202960600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0175173900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0175173900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0144965200000000 ] - [ 0.0109413400000000, 0.0109413400000000, 0.0049449100000000 ] - [ -0.0109413400000000, 0.0109413400000000, 0.0049449100000000 ] - [ 0.0109413400000000, -0.0109413400000000, 0.0049449100000000 ] - [ -0.0109413400000000, -0.0109413400000000, 0.0049449100000000 ] - [ 0.0000351300000000, 0.0000351300000000, 0.0023762400000000 ] - [ -0.0000351300000000, 0.0000351300000000, 0.0023762400000000 ] - [ 0.0000351300000000, -0.0000351300000000, 0.0023762400000000 ] - [ -0.0000351300000000, -0.0000351300000000, 0.0023762400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030523400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030172300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030172300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030070900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0034713700000000, 0.0000000000000000, 0.0068717000000000 ] - [ 0.0034713700000000, 0.0000000000000000, 0.0068717000000000 ] - [ -0.0002168200000000, 0.0000000000000000, 0.0049113600000000 ] - [ 0.0002168200000000, 0.0000000000000000, 0.0049113600000000 ] - [ 0.0000000000000000, -0.0034713700000000, 0.0068717000000000 ] - [ 0.0000000000000000, -0.0002168200000000, 0.0049113600000000 ] - [ 0.0000000000000000, 0.0034713700000000, 0.0068717000000000 ] - [ 0.0000000000000000, 0.0002168200000000, 0.0049113600000000 ] - [ 0.0000000000000000, 0.0018356300000000, -0.0028951600000000 ] - [ 0.0000000000000000, 0.0003047100000000, -0.0034552900000000 ] - [ 0.0000000000000000, -0.0018356300000000, -0.0028951600000000 ] - [ 0.0000000000000000, -0.0003047100000000, -0.0034552900000000 ] - [ 0.0018356300000000, 0.0000000000000000, -0.0028951600000000 ] - [ -0.0018356300000000, 0.0000000000000000, -0.0028951600000000 ] - [ 0.0003047100000000, 0.0000000000000000, -0.0034552900000000 ] - [ -0.0003047100000000, 0.0000000000000000, -0.0034552900000000 ] - [ 0.0000000000000000, -0.0141494800000000, -0.0264022400000000 ] - [ 0.0000000000000000, 0.0035130900000000, -0.0059023000000000 ] - [ 0.0000000000000000, 0.0141494800000000, -0.0264022400000000 ] - [ 0.0000000000000000, -0.0035130900000000, -0.0059023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057073800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034508500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034508500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031126200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0145423900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025451400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025451400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025400000000000 ] - [ -0.0060790500000000, -0.0060790500000000, -0.0067560200000000 ] - [ 0.0060790500000000, -0.0060790500000000, -0.0067560200000000 ] - [ -0.0060790500000000, 0.0060790500000000, -0.0067560200000000 ] - [ 0.0060790500000000, 0.0060790500000000, -0.0067560200000000 ] - [ -0.0141494800000000, 0.0000000000000000, -0.0264022400000000 ] - [ 0.0141494800000000, 0.0000000000000000, -0.0264022400000000 ] - [ 0.0035130900000000, 0.0000000000000000, -0.0059023000000000 ] - [ -0.0035130900000000, 0.0000000000000000, -0.0059023000000000 ] - [ 0.0000000000000000, 0.0001431400000000, 0.0057880900000000 ] - [ 0.0000000000000000, 0.0000545700000000, 0.0057064600000000 ] - [ 0.0000000000000000, -0.0001431400000000, 0.0057880900000000 ] - [ 0.0000000000000000, -0.0000545700000000, 0.0057064600000000 ] - [ 0.0001431400000000, 0.0000000000000000, 0.0057880900000000 ] - [ -0.0001431400000000, 0.0000000000000000, 0.0057880900000000 ] - [ 0.0000545700000000, 0.0000000000000000, 0.0057064600000000 ] - [ -0.0000545700000000, 0.0000000000000000, 0.0057064600000000 ] - [ -0.0000162300000000, 0.0000000000000000, -0.0030167900000000 ] - [ 0.0000162300000000, 0.0000000000000000, -0.0030167900000000 ] - [ -0.0000608300000000, 0.0000000000000000, -0.0031116200000000 ] - [ 0.0000608300000000, 0.0000000000000000, -0.0031116200000000 ] - [ 0.0000000000000000, -0.0000162300000000, -0.0030167900000000 ] - [ 0.0000000000000000, -0.0000608300000000, -0.0031116200000000 ] - [ 0.0000000000000000, 0.0000162300000000, -0.0030167900000000 ] - [ 0.0000000000000000, 0.0000608300000000, -0.0031116200000000 ] - [ 0.0000122600000000, 0.0000000000000000, 0.0015822700000000 ] - [ -0.0000122600000000, 0.0000000000000000, 0.0015822700000000 ] - [ 0.0000034000000000, 0.0000000000000000, 0.0015782300000000 ] - [ -0.0000034000000000, 0.0000000000000000, 0.0015782300000000 ] - [ -0.0004229500000000, -0.0004229500000000, 0.0031151500000000 ] - [ 0.0004229500000000, -0.0004229500000000, 0.0031151500000000 ] - [ -0.0004229500000000, 0.0004229500000000, 0.0031151500000000 ] - [ 0.0004229500000000, 0.0004229500000000, 0.0031151500000000 ] - [ -0.0000119800000000, -0.0000119800000000, 0.0046622900000000 ] - [ 0.0000119800000000, -0.0000119800000000, 0.0046622900000000 ] - [ -0.0000119800000000, 0.0000119800000000, 0.0046622900000000 ] - [ 0.0000119800000000, 0.0000119800000000, 0.0046622900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019697400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016748900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016748900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016000000000000 ] - [ 0.0000000000000000, 0.0000122600000000, 0.0015822700000000 ] - [ 0.0000000000000000, 0.0000034000000000, 0.0015782300000000 ] - [ 0.0000000000000000, -0.0000122600000000, 0.0015822700000000 ] - [ 0.0000000000000000, -0.0000034000000000, 0.0015782300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042220000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023383400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023383400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015895600000000 ] - [ -0.0002370200000000, -0.0002370200000000, -0.0020470900000000 ] - [ 0.0002370200000000, -0.0002370200000000, -0.0020470900000000 ] - [ -0.0002370200000000, 0.0002370200000000, -0.0020470900000000 ] - [ 0.0002370200000000, 0.0002370200000000, -0.0020470900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035830300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051184700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051184700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048471800000000 ] - [ 0.0068746000000000, 0.0068746000000000, -0.0127056300000000 ] - [ -0.0068746000000000, 0.0068746000000000, -0.0127056300000000 ] - [ 0.0068746000000000, -0.0068746000000000, -0.0127056300000000 ] - [ -0.0068746000000000, -0.0068746000000000, -0.0127056300000000 ] - [ 0.0000894500000000, 0.0000894500000000, 0.0029562300000000 ] - [ -0.0000894500000000, 0.0000894500000000, 0.0029562300000000 ] - [ 0.0000894500000000, -0.0000894500000000, 0.0029562300000000 ] - [ -0.0000894500000000, -0.0000894500000000, 0.0029562300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0146949300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139024600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139024600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137092300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1179062200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170174600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0170174600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139415100000000 ] - [ -0.0108759100000000, -0.0108759100000000, -0.0043331100000000 ] - [ 0.0108759100000000, -0.0108759100000000, -0.0043331100000000 ] - [ -0.0108759100000000, 0.0108759100000000, -0.0043331100000000 ] - [ 0.0108759100000000, 0.0108759100000000, -0.0043331100000000 ] - [ -0.0000346900000000, -0.0000346900000000, -0.0030138100000000 ] - [ 0.0000346900000000, -0.0000346900000000, -0.0030138100000000 ] - [ -0.0000346900000000, 0.0000346900000000, -0.0030138100000000 ] - [ 0.0000346900000000, 0.0000346900000000, -0.0030138100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024362100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023914000000000 ]