# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62434437-0f71-4f74-849a-5f73d1d87f5c/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 LiAg3O2 / Ibam (72) / materials id 27227](https://mdr.nims.go.jp/datasets/50a5c059-45ba-41ce-aaf6-fc4e65969d5b) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.959323370000000, 4.904252865000000, 2.820667905000000 ] # a - [ 2.959323370000000, -4.904252865000000, 2.820667905000000 ] # b - [ 2.959323370000000, 4.904252865000000, -2.820667905000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.903908300000000, 0.319123940000000, 0.223032240000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.403908300000000, 0.180876060000000, 0.584784360000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.096091700000000, 0.680876060000000, 0.776967760000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.596091700000000, 0.819123940000000, 0.415215640000000 ] mass: 15.999400 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.101952328675451, 0.177262980556373 ] # a* - [ 0.168957541128734, 0.000000000000000, 0.177262980556373 ] # b* - [ 0.168957541128734, 0.101952328675451, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.918646740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.808505730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.641335810000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.819123940000000, 0.403908300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.180876060000000, 0.403908300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.680876060000000, 0.096091700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.319123940000000, 0.096091700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.319123940000000, 0.903908300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.680876060000000, 0.903908300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.180876060000000, 0.596091700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.819123940000000, 0.596091700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: Ag # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 18supercell: lattice: - [ 11.837293480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.808505730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.282671620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.409561970000000, 0.403908300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.909561970000000, 0.403908300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.409561970000000, 0.403908300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.909561970000000, 0.403908300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.090438030000000, 0.403908300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.590438030000000, 0.403908300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.090438030000000, 0.403908300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.590438030000000, 0.403908300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.340438030000000, 0.096091700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.840438030000000, 0.096091700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.340438030000000, 0.096091700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.840438030000000, 0.096091700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.159561970000000, 0.096091700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.659561970000000, 0.096091700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.159561970000000, 0.096091700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.659561970000000, 0.096091700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.159561970000000, 0.903908300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.659561970000000, 0.903908300000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 35 coordinates: [ 0.159561970000000, 0.903908300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 36 coordinates: [ 0.659561970000000, 0.903908300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 37 coordinates: [ 0.340438030000000, 0.903908300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.840438030000000, 0.903908300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 39 coordinates: [ 0.340438030000000, 0.903908300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 40 coordinates: [ 0.840438030000000, 0.903908300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 41 coordinates: [ 0.090438030000000, 0.596091700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.590438030000000, 0.596091700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 43 coordinates: [ 0.090438030000000, 0.596091700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.590438030000000, 0.596091700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 45 coordinates: [ 0.409561970000000, 0.596091700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.909561970000000, 0.596091700000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 47 coordinates: [ 0.409561970000000, 0.596091700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.909561970000000, 0.596091700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ag # 49 coordinates: [ 0.375000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.875000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 54 coordinates: [ 0.625000000000000, 0.250000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 55 coordinates: [ 0.125000000000000, 0.250000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 56 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 57 coordinates: [ 0.375000000000000, 0.250000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.875000000000000, 0.250000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 60 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.125000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.625000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.125000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.625000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.125000000000000, 0.750000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 74 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 75 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 76 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 77 coordinates: [ 0.375000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 78 coordinates: [ 0.875000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 79 coordinates: [ 0.375000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 80 coordinates: [ 0.875000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 53 - symbol: Ag # 81 coordinates: [ 0.125000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 82 coordinates: [ 0.625000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 83 coordinates: [ 0.125000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 84 coordinates: [ 0.625000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 85 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 86 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 89 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 90 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 93 coordinates: [ 0.375000000000000, 0.750000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 94 coordinates: [ 0.875000000000000, 0.750000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 95 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 96 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 1.241184960000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.242326410000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.097712390000000 ]- # 2 (Li) - [ 1.241184960000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.242326410000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.097712390000000 ]- # 3 (O) - [ -1.846162170000000, 0.302104130000000, -0.000000000000000 ] - [ 0.208704840000000, -2.027144970000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.137372890000000 ]- # 4 (O) - [ -1.846162170000000, -0.302104130000000, 0.000000000000000 ] - [ -0.208704840000000, -2.027144970000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.137372890000000 ]- # 5 (O) - [ -1.846162170000000, 0.302104130000000, -0.000000000000000 ] - [ 0.208704840000000, -2.027144970000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.137372890000000 ]- # 6 (O) - [ -1.846162170000000, -0.302104130000000, 0.000000000000000 ] - [ -0.208704840000000, -2.027144970000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.137372890000000 ]- # 7 (Ag) - [ 0.521831040000000, -0.052446400000000, -0.097911760000000 ] - [ 0.174605750000000, 0.972898910000000, 0.673334330000000 ] - [ 0.079670310000000, 0.774671800000000, 1.280784840000000 ]- # 8 (Ag) - [ 0.521831040000000, 0.052446400000000, 0.097911760000000 ] - [ -0.174605750000000, 0.972898910000000, 0.673334330000000 ] - [ -0.079670310000000, 0.774671800000001, 1.280784840000000 ]- # 9 (Ag) - [ 0.521831040000000, -0.052446400000000, 0.097911760000000 ] - [ 0.174605750000000, 0.972898910000000, -0.673334330000000 ] - [ -0.079670310000000, -0.774671800000001, 1.280784840000000 ]- # 10 (Ag) - [ 1.407477310000000, 0.475473990000000, -0.000000000000000 ] - [ 0.911934340000000, 0.866165720000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.615463710000000 ]- # 11 (Ag) - [ 1.407477310000000, -0.475473990000000, 0.000000000000000 ] - [ -0.911934340000000, 0.866165720000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.615463710000000 ]- # 12 (Ag) - [ 0.521831040000000, 0.052446400000000, -0.097911760000000 ] - [ -0.174605750000000, 0.972898910000000, -0.673334330000000 ] - [ 0.079670310000000, -0.774671800000001, 1.280784840000000 ]dielectric_constant: - [ 7.643242700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.955564120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.852654890000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0330106000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005107400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002552500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002411200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016165500000000, 0.0004592400000000, 0.0000117600000000 ] - [ 0.0003879300000000, -0.0000365000000000, -0.0000004500000000 ] - [ -0.0016165500000000, -0.0004592400000000, -0.0000117600000000 ] - [ 0.0003879300000000, 0.0000365000000000, 0.0000004500000000 ] - [ 0.0000900600000000, -0.0000725100000000, 0.0000787400000000 ] - [ 0.0000904700000000, -0.0000720900000000, -0.0000788900000000 ] - [ 0.0000900600000000, 0.0000725100000000, -0.0000787400000000 ] - [ 0.0000904700000000, 0.0000720900000000, 0.0000788900000000 ] - [ 0.0002408700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002420900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000844900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000844900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001286000000000, -0.0014398400000000, 0.0002357600000000 ] - [ -0.0006183100000000, -0.0012325300000000, -0.0000867700000000 ] - [ -0.0000642900000000, -0.0016588600000000, -0.0002168400000000 ] - [ -0.0003357600000000, -0.0014749500000000, 0.0000270400000000 ] - [ 0.0002778300000000, -0.0013041600000000, -0.0002170500000000 ] - [ 0.0000037200000000, -0.0014879800000000, 0.0000266600000000 ] - [ 0.0004686800000000, -0.0015243600000000, 0.0002361900000000 ] - [ -0.0002772600000000, -0.0017298400000000, -0.0000879300000000 ] - [ 0.0007619300000000, 0.0011155600000000, 0.0000395200000000 ] - [ -0.0002638300000000, 0.0015915400000000, -0.0001830600000000 ] - [ 0.0049170000000000, 0.0027826600000000, 0.0036547300000000 ] - [ -0.0004168300000000, 0.0016993700000000, 0.0001896200000000 ] - [ 0.0044555100000000, 0.0003483900000000, 0.0034218400000000 ] - [ -0.0007564400000000, 0.0012630400000000, 0.0001906200000000 ] - [ 0.0004202300000000, 0.0018506800000000, 0.0000407500000000 ] - [ -0.0006019700000000, 0.0013711400000000, -0.0001838200000000 ] - [ 0.0004202300000000, -0.0018506800000000, -0.0000407500000000 ] - [ -0.0006019700000000, -0.0013711400000000, 0.0001838200000000 ] - [ 0.0044555100000000, -0.0003483900000000, -0.0034218400000000 ] - [ -0.0007564400000000, -0.0012630400000000, -0.0001906200000000 ] - [ 0.0049170000000000, -0.0027826600000000, -0.0036547300000000 ] - [ -0.0004168300000000, -0.0016993700000000, -0.0001896200000000 ] - [ 0.0007619300000000, -0.0011155600000000, -0.0000395200000000 ] - [ -0.0002638300000000, -0.0015915400000000, 0.0001830600000000 ] - [ 0.0004686800000000, 0.0015243600000000, -0.0002361900000000 ] - [ -0.0002772600000000, 0.0017298400000000, 0.0000879300000000 ] - [ 0.0002778300000000, 0.0013041600000000, 0.0002170500000000 ] - [ 0.0000037200000000, 0.0014879800000000, -0.0000266600000000 ] - [ -0.0000642900000000, 0.0016588600000000, 0.0002168400000000 ] - [ -0.0003357600000000, 0.0014749500000000, -0.0000270400000000 ] - [ 0.0001286000000000, 0.0014398400000000, -0.0002357600000000 ] - [ -0.0006183100000000, 0.0012325300000000, 0.0000867700000000 ] - [ -0.0002099600000000, -0.0000545000000000, 0.0000243900000000 ] - [ 0.0000898300000000, -0.0000078000000000, 0.0000318500000000 ] - [ 0.0002846700000000, 0.0007697700000000, 0.0008069600000000 ] - [ 0.0000671300000000, -0.0001677300000000, -0.0001462400000000 ] - [ 0.0014081100000000, -0.0044432300000000, -0.0009435200000000 ] - [ 0.0001842700000000, 0.0001239300000000, 0.0000601500000000 ] - [ -0.0000310900000000, -0.0000065600000000, 0.0000290300000000 ] - [ 0.0000390400000000, 0.0000652800000000, 0.0000523800000000 ] - [ 0.0014031300000000, 0.0044750500000000, -0.0009431400000000 ] - [ 0.0001835900000000, -0.0001224200000000, 0.0000599400000000 ] - [ -0.0000311600000000, 0.0000066500000000, 0.0000289400000000 ] - [ 0.0000390700000000, -0.0000657600000000, 0.0000519700000000 ] - [ 0.0027601400000000, 0.0006007700000000, 0.0010297900000000 ] - [ 0.0027860600000000, 0.0005977900000000, -0.0010500800000000 ] - [ 0.0000415100000000, -0.0000096800000000, -0.0001528900000000 ] - [ 0.0000405200000000, -0.0000102400000000, 0.0001541000000000 ] - [ 0.0000415100000000, 0.0000096800000000, 0.0001528900000000 ] - [ 0.0000405200000000, 0.0000102400000000, -0.0001541000000000 ] - [ 0.0027601400000000, -0.0006007700000000, -0.0010297900000000 ] - [ 0.0027860600000000, -0.0005977900000000, 0.0010500800000000 ] - [ 0.0002789700000000, -0.0007794200000000, 0.0008103800000000 ] - [ 0.0000671800000000, 0.0001696600000000, -0.0001478500000000 ] - [ -0.0002088200000000, 0.0000527400000000, 0.0000232100000000 ] - [ 0.0000897600000000, 0.0000085800000000, 0.0000325100000000 ] - [ 0.0014081100000000, 0.0044432300000000, 0.0009435200000000 ] - [ 0.0001842700000000, -0.0001239300000000, -0.0000601500000000 ] - [ -0.0000310900000000, 0.0000065600000000, -0.0000290300000000 ] - [ 0.0000390400000000, -0.0000652800000000, -0.0000523800000000 ] - [ 0.0002846700000000, -0.0007697700000000, -0.0008069600000000 ] - [ 0.0000671300000000, 0.0001677300000000, 0.0001462400000000 ] - [ -0.0002099600000000, 0.0000545000000000, -0.0000243900000000 ] - [ 0.0000898300000000, 0.0000078000000000, -0.0000318500000000 ] - [ -0.0002088200000000, -0.0000527400000000, -0.0000232100000000 ] - [ 0.0000897600000000, -0.0000085800000000, -0.0000325100000000 ] - [ 0.0002789700000000, 0.0007794200000000, -0.0008103800000000 ] - [ 0.0000671800000000, -0.0001696600000000, 0.0001478500000000 ] - [ -0.0003853600000000, -0.0001460000000000, -0.0000000100000000 ] - [ 0.0001766600000000, 0.0000513400000000, -0.0000000100000000 ] - [ -0.0005670800000000, -0.0001966300000000, 0.0000001900000000 ] - [ 0.0003741000000000, 0.0001214600000000, -0.0000002200000000 ] - [ -0.0005670800000000, 0.0001966300000000, -0.0000001900000000 ] - [ 0.0003741000000000, -0.0001214600000000, 0.0000002200000000 ] - [ -0.0003853600000000, 0.0001460000000000, 0.0000000100000000 ] - [ 0.0001766600000000, -0.0000513400000000, 0.0000000100000000 ] - [ 0.0014031300000000, -0.0044750500000000, 0.0009431400000000 ] - [ 0.0001835900000000, 0.0001224200000000, -0.0000599400000000 ] - [ -0.0000311600000000, -0.0000066500000000, -0.0000289400000000 ] - [ 0.0000390700000000, 0.0000657600000000, -0.0000519700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0390107800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001385600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000718800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001147600000000, 0.0000000000000000 ] - [ 0.0004592300000000, -0.0013130100000000, 0.0000103300000000 ] - [ -0.0000355900000000, -0.0001092300000000, -0.0000000200000000 ] - [ -0.0004592300000000, -0.0013130100000000, -0.0000103300000000 ] - [ 0.0000355900000000, -0.0001092300000000, 0.0000000200000000 ] - [ 0.0000712900000000, 0.0002405700000000, 0.0000642000000000 ] - [ 0.0000729000000000, 0.0002412200000000, -0.0000663800000000 ] - [ -0.0000729000000000, 0.0002412200000000, 0.0000663800000000 ] - [ -0.0000712900000000, 0.0002405700000000, -0.0000642000000000 ] - [ -0.0000027400000000, 0.0007801100000000, -0.0000022600000000 ] - [ 0.0000027400000000, 0.0007801100000000, 0.0000022600000000 ] - [ -0.0000005200000000, 0.0001019500000000, -0.0000549200000000 ] - [ 0.0000005200000000, 0.0001019500000000, 0.0000549200000000 ] - [ -0.0002042500000000, -0.0021195600000000, 0.0002263000000000 ] - [ 0.0001471300000000, -0.0019558200000000, 0.0001643500000000 ] - [ -0.0001167500000000, -0.0018619400000000, -0.0001563900000000 ] - [ -0.0001094300000000, -0.0016026200000000, -0.0000252500000000 ] - [ 0.0001167500000000, -0.0018619400000000, 0.0001563900000000 ] - [ 0.0001094300000000, -0.0016026200000000, 0.0000252500000000 ] - [ 0.0002042500000000, -0.0021195600000000, -0.0002263000000000 ] - [ -0.0001471300000000, -0.0019558200000000, -0.0001643500000000 ] - [ -0.0001538700000000, 0.0019932100000000, -0.0000569900000000 ] - [ 0.0003431800000000, 0.0015446900000000, 0.0001695000000000 ] - [ 0.0015423200000000, 0.0064187000000000, 0.0034565200000000 ] - [ 0.0002658600000000, 0.0017495900000000, -0.0002484900000000 ] - [ -0.0015423200000000, 0.0064187000000000, -0.0034565200000000 ] - [ -0.0002658600000000, 0.0017495900000000, 0.0002484900000000 ] - [ 0.0001538700000000, 0.0019932100000000, 0.0000569900000000 ] - [ -0.0003431800000000, 0.0015446900000000, -0.0001695000000000 ] - [ -0.0004954100000000, -0.0009741000000000, 0.0000540500000000 ] - [ 0.0000045100000000, -0.0014203100000000, -0.0001698500000000 ] - [ 0.0010608100000000, 0.0033547600000000, -0.0032815700000000 ] - [ -0.0000741000000000, -0.0012172800000000, 0.0002476900000000 ] - [ -0.0010608100000000, 0.0033547600000000, 0.0032815700000000 ] - [ 0.0000741000000000, -0.0012172800000000, -0.0002476900000000 ] - [ 0.0004954100000000, -0.0009741000000000, -0.0000540500000000 ] - [ -0.0000045100000000, -0.0014203100000000, 0.0001698500000000 ] - [ 0.0001377400000000, 0.0008451300000000, -0.0002234100000000 ] - [ 0.0004851300000000, 0.0010080800000000, -0.0001605700000000 ] - [ 0.0002268200000000, 0.0011016100000000, 0.0001558400000000 ] - [ 0.0002306400000000, 0.0013610300000000, 0.0000251900000000 ] - [ -0.0002268200000000, 0.0011016100000000, -0.0001558400000000 ] - [ -0.0002306400000000, 0.0013610300000000, -0.0000251900000000 ] - [ -0.0001377400000000, 0.0008451300000000, 0.0002234100000000 ] - [ -0.0004851300000000, 0.0010080800000000, 0.0001605700000000 ] - [ 0.0000968500000000, -0.0001331900000000, -0.0001568000000000 ] - [ -0.0000196500000000, -0.0000724700000000, -0.0000411600000000 ] - [ 0.0000964600000000, 0.0008847600000000, 0.0007392000000000 ] - [ -0.0000316300000000, 0.0000064300000000, 0.0000435700000000 ] - [ -0.0038294400000000, 0.0057832200000000, 0.0004264100000000 ] - [ 0.0001711300000000, -0.0000699800000000, -0.0000087400000000 ] - [ 0.0000199000000000, -0.0000279000000000, -0.0000486300000000 ] - [ -0.0000062400000000, 0.0000277600000000, 0.0000473100000000 ] - [ 0.0038294400000000, 0.0057832200000000, -0.0004264100000000 ] - [ -0.0001711300000000, -0.0000699800000000, 0.0000087400000000 ] - [ -0.0000199000000000, -0.0000279000000000, 0.0000486300000000 ] - [ 0.0000062400000000, 0.0000277600000000, -0.0000473100000000 ] - [ -0.0009812900000000, -0.0009702500000000, 0.0002446500000000 ] - [ -0.0009985200000000, -0.0009759100000000, -0.0002413300000000 ] - [ -0.0000846200000000, -0.0001313500000000, -0.0000570200000000 ] - [ -0.0000850900000000, -0.0001319500000000, 0.0000572300000000 ] - [ 0.0000850900000000, -0.0001319500000000, -0.0000572300000000 ] - [ 0.0000846200000000, -0.0001313500000000, 0.0000570200000000 ] - [ 0.0009985200000000, -0.0009759100000000, 0.0002413300000000 ] - [ 0.0009812900000000, -0.0009702500000000, -0.0002446500000000 ] - [ -0.0000964600000000, 0.0008847600000000, -0.0007392000000000 ] - [ 0.0000316300000000, 0.0000064300000000, -0.0000435700000000 ] - [ -0.0000968500000000, -0.0001331900000000, 0.0001568000000000 ] - [ 0.0000196500000000, -0.0000724700000000, 0.0000411600000000 ] - [ 0.0037461600000000, 0.0056869000000000, 0.0004348300000000 ] - [ -0.0001693700000000, -0.0000702100000000, -0.0000089400000000 ] - [ -0.0000191600000000, -0.0000261800000000, -0.0000475200000000 ] - [ 0.0000061600000000, 0.0000277100000000, 0.0000473200000000 ] - [ -0.0000918300000000, 0.0008948800000000, 0.0007381800000000 ] - [ 0.0000317100000000, 0.0000058900000000, 0.0000435400000000 ] - [ -0.0000976800000000, -0.0001289700000000, -0.0001561900000000 ] - [ 0.0000198800000000, -0.0000729600000000, -0.0000409300000000 ] - [ 0.0000976800000000, -0.0001289700000000, 0.0001561900000000 ] - [ -0.0000198800000000, -0.0000729600000000, 0.0000409300000000 ] - [ 0.0000918300000000, 0.0008948800000000, -0.0007381800000000 ] - [ -0.0000317100000000, 0.0000058900000000, -0.0000435400000000 ] - [ 0.0001895300000000, 0.0001737700000000, -0.0000000300000000 ] - [ 0.0000481600000000, 0.0000587700000000, 0.0000000200000000 ] - [ 0.0003954500000000, 0.0006296800000000, 0.0000006800000000 ] - [ 0.0002512600000000, 0.0001327400000000, -0.0000003000000000 ] - [ -0.0003954500000000, 0.0006296800000000, -0.0000006800000000 ] - [ -0.0002512600000000, 0.0001327400000000, 0.0000003000000000 ] - [ -0.0001895300000000, 0.0001737700000000, 0.0000000300000000 ] - [ -0.0000481600000000, 0.0000587700000000, -0.0000000200000000 ] - [ -0.0037461600000000, 0.0056869000000000, -0.0004348300000000 ] - [ 0.0001693700000000, -0.0000702100000000, 0.0000089400000000 ] - [ 0.0000191600000000, -0.0000261800000000, 0.0000475200000000 ] - [ -0.0000061600000000, 0.0000277100000000, -0.0000473200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0348824200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001852900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003849300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002061300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051327800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000000800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052349600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000017000000000 ] - [ 0.0000774800000000, -0.0000650400000000, 0.0000299600000000 ] - [ -0.0000774800000000, 0.0000650400000000, 0.0000299600000000 ] - [ -0.0000787600000000, -0.0000649500000000, 0.0000307200000000 ] - [ 0.0000787600000000, 0.0000649500000000, 0.0000307200000000 ] - [ -0.0000000800000000, -0.0000035400000000, -0.0002071600000000 ] - [ 0.0000000800000000, 0.0000035400000000, -0.0002071600000000 ] - [ -0.0000004600000000, -0.0000528600000000, 0.0001868600000000 ] - [ 0.0000004600000000, 0.0000528600000000, 0.0001868600000000 ] - [ 0.0000620800000000, -0.0015524100000000, 0.0003583300000000 ] - [ -0.0003844600000000, -0.0011956500000000, 0.0002309500000000 ] - [ -0.0000953200000000, -0.0016704400000000, -0.0005140500000000 ] - [ -0.0001131000000000, -0.0014989500000000, -0.0001784900000000 ] - [ 0.0002457600000000, -0.0012934300000000, -0.0005125600000000 ] - [ 0.0002256300000000, -0.0014632600000000, -0.0001792000000000 ] - [ 0.0004022600000000, -0.0014114100000000, 0.0003578700000000 ] - [ -0.0000438500000000, -0.0017680100000000, 0.0002312100000000 ] - [ 0.0003598100000000, 0.0017263000000000, -0.0008253100000000 ] - [ 0.0000169600000000, 0.0014635700000000, -0.0003641000000000 ] - [ 0.0020474500000000, 0.0034987100000000, 0.0079321200000000 ] - [ 0.0000119200000000, 0.0013180600000000, 0.0003421900000000 ] - [ 0.0014319000000000, -0.0002745200000000, 0.0075705500000000 ] - [ -0.0003279500000000, 0.0016458900000000, 0.0003433400000000 ] - [ 0.0000212600000000, 0.0012362000000000, -0.0008271300000000 ] - [ -0.0003214400000000, 0.0015002700000000, -0.0003644100000000 ] - [ -0.0003598100000000, -0.0017263000000000, -0.0008253100000000 ] - [ -0.0000169600000000, -0.0014635700000000, -0.0003641000000000 ] - [ -0.0020474500000000, -0.0034987100000000, 0.0079321200000000 ] - [ -0.0000119200000000, -0.0013180600000000, 0.0003421900000000 ] - [ -0.0014319000000000, 0.0002745200000000, 0.0075705500000000 ] - [ 0.0003279500000000, -0.0016458900000000, 0.0003433400000000 ] - [ -0.0000212600000000, -0.0012362000000000, -0.0008271300000000 ] - [ 0.0003214400000000, -0.0015002700000000, -0.0003644100000000 ] - [ -0.0000620800000000, 0.0015524100000000, 0.0003583300000000 ] - [ 0.0003844600000000, 0.0011956500000000, 0.0002309500000000 ] - [ 0.0000953200000000, 0.0016704400000000, -0.0005140500000000 ] - [ 0.0001131000000000, 0.0014989500000000, -0.0001784900000000 ] - [ -0.0002457600000000, 0.0012934300000000, -0.0005125600000000 ] - [ -0.0002256300000000, 0.0014632600000000, -0.0001792000000000 ] - [ -0.0004022600000000, 0.0014114100000000, 0.0003578700000000 ] - [ 0.0000438500000000, 0.0017680100000000, 0.0002312100000000 ] - [ -0.0001476700000000, -0.0001806600000000, 0.0000021800000000 ] - [ 0.0000173200000000, 0.0000193500000000, -0.0000322900000000 ] - [ -0.0000206700000000, 0.0006177700000000, 0.0009939400000000 ] - [ -0.0000150900000000, 0.0000386400000000, 0.0000205000000000 ] - [ 0.0000135900000000, -0.0010529900000000, -0.0021816900000000 ] - [ -0.0000243400000000, -0.0001609200000000, -0.0001459200000000 ] - [ -0.0000228400000000, 0.0002232700000000, 0.0003133100000000 ] - [ -0.0000129100000000, 0.0001016600000000, 0.0001644000000000 ] - [ -0.0000108100000000, 0.0010135500000000, -0.0021854400000000 ] - [ -0.0000232100000000, 0.0001618600000000, -0.0001464500000000 ] - [ -0.0000230900000000, -0.0002233400000000, 0.0003136700000000 ] - [ -0.0000125100000000, -0.0001014900000000, 0.0001642700000000 ] - [ 0.0017883600000000, 0.0009035500000000, -0.0000619400000000 ] - [ -0.0017883600000000, -0.0009035500000000, -0.0000619400000000 ] - [ -0.0001437400000000, -0.0000606900000000, 0.0001384600000000 ] - [ 0.0001437400000000, 0.0000606900000000, 0.0001384600000000 ] - [ 0.0001452000000000, -0.0000609900000000, 0.0001377500000000 ] - [ -0.0001452000000000, 0.0000609900000000, 0.0001377500000000 ] - [ -0.0017871100000000, 0.0009027200000000, -0.0000626300000000 ] - [ 0.0017871100000000, -0.0009027200000000, -0.0000626300000000 ] - [ -0.0000242300000000, -0.0006292800000000, 0.0009935400000000 ] - [ -0.0000155800000000, -0.0000378600000000, 0.0000202900000000 ] - [ -0.0001480200000000, 0.0001809600000000, 0.0000019900000000 ] - [ 0.0000173300000000, -0.0000183300000000, -0.0000335000000000 ] - [ 0.0000108100000000, -0.0010135500000000, -0.0021854400000000 ] - [ 0.0000232100000000, -0.0001618600000000, -0.0001464500000000 ] - [ 0.0000230900000000, 0.0002233400000000, 0.0003136700000000 ] - [ 0.0000125100000000, 0.0001014900000000, 0.0001642700000000 ] - [ 0.0000242300000000, 0.0006292800000000, 0.0009935400000000 ] - [ 0.0000155800000000, 0.0000378600000000, 0.0000202900000000 ] - [ 0.0001480200000000, -0.0001809600000000, 0.0000019900000000 ] - [ -0.0000173300000000, 0.0000183300000000, -0.0000335000000000 ] - [ 0.0001476700000000, 0.0001806600000000, 0.0000021800000000 ] - [ -0.0000173200000000, -0.0000193500000000, -0.0000322900000000 ] - [ 0.0000206700000000, -0.0006177700000000, 0.0009939400000000 ] - [ 0.0000150900000000, -0.0000386400000000, 0.0000205000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000662400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000239400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000785400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000149400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000145000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000660700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000234400000000 ] - [ -0.0000135900000000, 0.0010529900000000, -0.0021816900000000 ] - [ 0.0000243400000000, 0.0001609200000000, -0.0001459200000000 ] - [ 0.0000228400000000, -0.0002232700000000, 0.0003133100000000 ] - [ 0.0000129100000000, -0.0001016600000000, 0.0001644000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002984500000000, -0.0000331600000000, 0.0002326600000000 ] - [ -0.0004473800000000, 0.0003170300000000, -0.0002143300000000 ] - [ 0.0001077500000000, 0.0000543300000000, 0.0000756000000000 ] - [ -0.0001649300000000, 0.0000607600000000, 0.0000579500000000 ] - [ 0.0002984500000000, -0.0000331600000000, -0.0002326600000000 ] - [ -0.0004473800000000, 0.0003170300000000, 0.0002143300000000 ] - [ 0.0001077500000000, 0.0000543300000000, -0.0000756000000000 ] - [ -0.0001649300000000, 0.0000607600000000, -0.0000579500000000 ] - [ -0.0005860400000000, 0.0000967500000000, 0.0001597200000000 ] - [ 0.0047391800000000, 0.0013759300000000, -0.0018565900000000 ] - [ -0.0004332100000000, 0.0001742000000000, 0.0001535900000000 ] - [ 0.0005946300000000, -0.0003251600000000, -0.0001903600000000 ] - [ -0.0005860400000000, 0.0000967500000000, -0.0001597200000000 ] - [ 0.0047391800000000, 0.0013759300000000, 0.0018565900000000 ] - [ -0.0004332100000000, 0.0001742000000000, -0.0001535900000000 ] - [ 0.0005946300000000, -0.0003251600000000, 0.0001903600000000 ] - [ -0.0838193000000000, -0.0100193100000000, 0.0000000000000000 ] - [ 0.0006559800000000, -0.0017178600000000, 0.0000000000000000 ] - [ -0.0010208500000000, -0.0011186000000000, 0.0000000000000000 ] - [ 0.0005384900000000, -0.0016684800000000, 0.0000000000000000 ] - [ 0.0018851500000000, -0.0010476600000000, 0.0008750700000000 ] - [ 0.0010518700000000, -0.0010824600000000, -0.0027134300000000 ] - [ 0.0018851500000000, -0.0010476600000000, -0.0008750700000000 ] - [ 0.0010518700000000, -0.0010824600000000, 0.0027134300000000 ] - [ -0.0029626200000000, 0.0007523400000000, -0.0011656600000000 ] - [ 0.0010022000000000, 0.0011968700000000, -0.0002682100000000 ] - [ -0.0029626200000000, 0.0007523400000000, 0.0011656600000000 ] - [ 0.0010022000000000, 0.0011968700000000, 0.0002682100000000 ] - [ -0.0003447300000000, 0.0022840100000000, 0.0000000000000000 ] - [ -0.0003500400000000, 0.0004472800000000, 0.0000000000000000 ] - [ -0.0001394200000000, 0.0016264300000000, 0.0000000000000000 ] - [ -0.0001408500000000, 0.0013307900000000, 0.0000000000000000 ] - [ -0.0002308500000000, -0.0014945400000000, 0.0001046800000000 ] - [ -0.0002325900000000, -0.0017448500000000, -0.0003766700000000 ] - [ -0.0002308500000000, -0.0014945400000000, -0.0001046800000000 ] - [ -0.0002325900000000, -0.0017448500000000, 0.0003766700000000 ] - [ -0.0000047100000000, -0.0019648800000000, 0.0000000000000000 ] - [ 0.0007927300000000, -0.0013531800000000, 0.0000000000000000 ] - [ -0.0000557200000000, -0.0016742000000000, 0.0000000000000000 ] - [ 0.0003707800000000, -0.0014931900000000, 0.0000000000000000 ] - [ -0.0068927100000000, 0.0035266100000000, 0.0000000000000000 ] - [ 0.0070453400000000, 0.0097151600000000, 0.0000000000000000 ] - [ 0.0007515600000000, 0.0011309600000000, 0.0000000000000000 ] - [ -0.0002674700000000, 0.0019814000000000, 0.0000000000000000 ] - [ -0.0025786900000000, 0.0014740200000000, -0.0002927700000000 ] - [ 0.0003710100000000, 0.0014699200000000, -0.0001955600000000 ] - [ -0.0025786900000000, 0.0014740200000000, 0.0002927700000000 ] - [ 0.0003710100000000, 0.0014699200000000, 0.0001955600000000 ] - [ 0.0073313300000000, 0.0135146000000000, 0.0128462600000000 ] - [ -0.0003637500000000, 0.0000483600000000, 0.0001343200000000 ] - [ 0.0000610200000000, -0.0002551100000000, -0.0003302300000000 ] - [ -0.0001608000000000, -0.0000431700000000, -0.0000066200000000 ] - [ 0.0013367900000000, 0.0009114800000000, -0.0005951900000000 ] - [ 0.0003320200000000, 0.0000459400000000, -0.0000049700000000 ] - [ -0.0000337700000000, -0.0003827700000000, -0.0004027200000000 ] - [ -0.0000641700000000, 0.0004243500000000, 0.0006263900000000 ] - [ 0.0073313300000000, 0.0135146000000000, -0.0128462600000000 ] - [ -0.0003637500000000, 0.0000483600000000, -0.0001343200000000 ] - [ 0.0000610200000000, -0.0002551100000000, 0.0003302300000000 ] - [ -0.0001608000000000, -0.0000431700000000, 0.0000066200000000 ] - [ -0.0005198700000000, -0.0002130200000000, 0.0000000000000000 ] - [ 0.0007287100000000, 0.0002599300000000, 0.0000000000000000 ] - [ -0.0002071200000000, -0.0000684000000000, 0.0000000000000000 ] - [ 0.0002710200000000, 0.0001287100000000, 0.0000000000000000 ] - [ -0.0003258100000000, 0.0000577900000000, -0.0000495500000000 ] - [ 0.0002368700000000, 0.0001583100000000, 0.0001510200000000 ] - [ -0.0003258100000000, 0.0000577900000000, 0.0000495500000000 ] - [ 0.0002368700000000, 0.0001583100000000, -0.0001510200000000 ] - [ 0.0013367900000000, 0.0009114800000000, 0.0005951900000000 ] - [ 0.0003320200000000, 0.0000459400000000, 0.0000049700000000 ] - [ -0.0000337700000000, -0.0003827700000000, 0.0004027200000000 ] - [ -0.0000641700000000, 0.0004243500000000, -0.0006263900000000 ] - [ -0.0000453600000000, 0.0000577400000000, 0.0000134100000000 ] - [ 0.0001079900000000, -0.0005428500000000, -0.0009898700000000 ] - [ -0.0000597700000000, 0.0001377200000000, 0.0000160400000000 ] - [ 0.0000295600000000, 0.0000229200000000, 0.0000648400000000 ] - [ -0.0001381000000000, -0.0008695500000000, 0.0004416600000000 ] - [ -0.0000085400000000, -0.0000693100000000, 0.0000625600000000 ] - [ 0.0000278900000000, 0.0001877700000000, 0.0001351200000000 ] - [ -0.0000604500000000, -0.0000715400000000, -0.0000488400000000 ] - [ -0.0000453600000000, 0.0000577400000000, -0.0000134100000000 ] - [ 0.0001079900000000, -0.0005428500000000, 0.0009898700000000 ] - [ -0.0000597700000000, 0.0001377200000000, -0.0000160400000000 ] - [ 0.0000295600000000, 0.0000229200000000, -0.0000648400000000 ] - [ 0.0009371900000000, -0.0004480200000000, 0.0018578700000000 ] - [ -0.0007389700000000, -0.0004226500000000, 0.0000509900000000 ] - [ 0.0009371900000000, -0.0004480200000000, -0.0018578700000000 ] - [ -0.0007389700000000, -0.0004226500000000, -0.0000509900000000 ] - [ 0.0619389400000000, -0.0291264000000000, 0.0000000000000000 ] - [ -0.0009367300000000, 0.0005992100000000, 0.0000000000000000 ] - [ 0.0000820600000000, -0.0000056000000000, 0.0000000000000000 ] - [ -0.0001062800000000, -0.0000200200000000, 0.0000000000000000 ] - [ -0.0001381000000000, -0.0008695500000000, -0.0004416600000000 ] - [ -0.0000085400000000, -0.0000693100000000, -0.0000625600000000 ] - [ 0.0000278900000000, 0.0001877700000000, -0.0001351200000000 ] - [ -0.0000604500000000, -0.0000715400000000, 0.0000488400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003002500000000, 0.0000334900000000, -0.0002313600000000 ] - [ 0.0004501700000000, -0.0003162300000000, 0.0002140400000000 ] - [ -0.0001068100000000, -0.0000572700000000, -0.0000787300000000 ] - [ 0.0001645100000000, -0.0000566100000000, -0.0000556600000000 ] - [ -0.0003002500000000, 0.0000334900000000, 0.0002313600000000 ] - [ 0.0004501700000000, -0.0003162300000000, -0.0002140400000000 ] - [ -0.0001068100000000, -0.0000572700000000, 0.0000787300000000 ] - [ 0.0001645100000000, -0.0000566100000000, 0.0000556600000000 ] - [ 0.0005861800000000, -0.0000940600000000, -0.0001546800000000 ] - [ -0.0046351600000000, -0.0012272000000000, 0.0016241500000000 ] - [ 0.0004317300000000, -0.0001738100000000, -0.0001493900000000 ] - [ -0.0005912900000000, 0.0003222200000000, 0.0001927500000000 ] - [ 0.0005861800000000, -0.0000940600000000, 0.0001546800000000 ] - [ -0.0046351600000000, -0.0012272000000000, -0.0016241500000000 ] - [ 0.0004317300000000, -0.0001738100000000, 0.0001493900000000 ] - [ -0.0005912900000000, 0.0003222200000000, -0.0001927500000000 ] - [ 0.0858702900000000, 0.0049910300000000, 0.0000000000000000 ] - [ -0.0009937700000000, -0.0012447000000000, 0.0000000000000000 ] - [ 0.0006835700000000, -0.0018408600000000, 0.0000000000000000 ] - [ -0.0008744000000000, -0.0012903100000000, 0.0000000000000000 ] - [ -0.0015503300000000, -0.0019164000000000, -0.0008815500000000 ] - [ -0.0007107200000000, -0.0018756000000000, 0.0026837300000000 ] - [ -0.0015503300000000, -0.0019164000000000, 0.0008815500000000 ] - [ -0.0007107200000000, -0.0018756000000000, -0.0026837300000000 ] - [ 0.0033109000000000, 0.0021403800000000, 0.0010979000000000 ] - [ -0.0006614800000000, 0.0017613100000000, 0.0002657900000000 ] - [ 0.0033109000000000, 0.0021403800000000, -0.0010979000000000 ] - [ -0.0006614800000000, 0.0017613100000000, -0.0002657900000000 ] - [ 0.0000142700000000, 0.0006797900000000, 0.0000000000000000 ] - [ 0.0000031600000000, 0.0025000600000000, 0.0000000000000000 ] - [ -0.0001973200000000, 0.0013365100000000, 0.0000000000000000 ] - [ -0.0001977500000000, 0.0016260400000000, 0.0000000000000000 ] - [ -0.0001039800000000, -0.0014671200000000, -0.0001048500000000 ] - [ -0.0001086800000000, -0.0012185600000000, 0.0003734900000000 ] - [ -0.0001039800000000, -0.0014671200000000, 0.0001048500000000 ] - [ -0.0001086800000000, -0.0012185600000000, -0.0003734900000000 ] - [ 0.0003503500000000, -0.0009904500000000, 0.0000000000000000 ] - [ -0.0004564400000000, -0.0016038300000000, 0.0000000000000000 ] - [ 0.0003909500000000, -0.0012835500000000, 0.0000000000000000 ] - [ -0.0000278200000000, -0.0014727500000000, 0.0000000000000000 ] - [ 0.0072613000000000, -0.0004918500000000, 0.0000000000000000 ] - [ -0.0066634200000000, -0.0066762000000000, 0.0000000000000000 ] - [ -0.0004126900000000, 0.0018276400000000, 0.0000000000000000 ] - [ 0.0006052300000000, 0.0009854700000000, 0.0000000000000000 ] - [ 0.0022430900000000, 0.0014790600000000, 0.0002915300000000 ] - [ -0.0007082100000000, 0.0014916500000000, 0.0001936100000000 ] - [ 0.0022430900000000, 0.0014790600000000, -0.0002915300000000 ] - [ -0.0007082100000000, 0.0014916500000000, -0.0001936100000000 ] - [ -0.0072398600000000, -0.0133789000000000, -0.0127016900000000 ] - [ 0.0003623200000000, -0.0000469000000000, -0.0001320900000000 ] - [ -0.0000627900000000, 0.0002454600000000, 0.0003190000000000 ] - [ 0.0001627300000000, 0.0000458300000000, 0.0000065400000000 ] - [ -0.0013411800000000, -0.0009207500000000, 0.0005993700000000 ] - [ -0.0003563000000000, -0.0000298200000000, -0.0000095100000000 ] - [ 0.0000331000000000, 0.0003837500000000, 0.0004049500000000 ] - [ 0.0000650000000000, -0.0004183400000000, -0.0006202700000000 ] - [ -0.0072398600000000, -0.0133789000000000, 0.0127016900000000 ] - [ 0.0003623200000000, -0.0000469000000000, 0.0001320900000000 ] - [ -0.0000627900000000, 0.0002454600000000, -0.0003190000000000 ] - [ 0.0001627300000000, 0.0000458300000000, -0.0000065400000000 ] - [ 0.0005167800000000, 0.0002153200000000, 0.0000000000000000 ] - [ -0.0007259300000000, -0.0002474400000000, 0.0000000000000000 ] - [ 0.0002057300000000, 0.0000665100000000, 0.0000000000000000 ] - [ -0.0002699000000000, -0.0001277800000000, 0.0000000000000000 ] - [ 0.0003256400000000, -0.0000565300000000, 0.0000509800000000 ] - [ -0.0002415900000000, -0.0001606800000000, -0.0001516600000000 ] - [ 0.0003256400000000, -0.0000565300000000, -0.0000509800000000 ] - [ -0.0002415900000000, -0.0001606800000000, 0.0001516600000000 ] - [ -0.0013411800000000, -0.0009207500000000, -0.0005993700000000 ] - [ -0.0003563000000000, -0.0000298200000000, 0.0000095100000000 ] - [ 0.0000331000000000, 0.0003837500000000, -0.0004049500000000 ] - [ 0.0000650000000000, -0.0004183400000000, 0.0006202700000000 ] - [ 0.0000354100000000, -0.0000577900000000, -0.0000181900000000 ] - [ -0.0001073300000000, 0.0005445900000000, 0.0009848600000000 ] - [ 0.0000601500000000, -0.0001384100000000, -0.0000149400000000 ] - [ -0.0000307900000000, -0.0000272000000000, -0.0000650500000000 ] - [ 0.0001375200000000, 0.0008689800000000, -0.0004395000000000 ] - [ 0.0000079000000000, 0.0000709100000000, -0.0000600800000000 ] - [ -0.0000267900000000, -0.0001873200000000, -0.0001364600000000 ] - [ 0.0000618100000000, 0.0000691200000000, 0.0000490600000000 ] - [ 0.0000354100000000, -0.0000577900000000, 0.0000181900000000 ] - [ -0.0001073300000000, 0.0005445900000000, -0.0009848600000000 ] - [ 0.0000601500000000, -0.0001384100000000, 0.0000149400000000 ] - [ -0.0000307900000000, -0.0000272000000000, 0.0000650500000000 ] - [ -0.0009346300000000, 0.0004511300000000, -0.0018595100000000 ] - [ 0.0007355800000000, 0.0004189800000000, -0.0000499800000000 ] - [ -0.0009346300000000, 0.0004511300000000, 0.0018595100000000 ] - [ 0.0007355800000000, 0.0004189800000000, 0.0000499800000000 ] - [ -0.0647536200000000, 0.0306045600000000, 0.0000000000000000 ] - [ 0.0009442300000000, -0.0005951800000000, 0.0000000000000000 ] - [ -0.0000909200000000, 0.0000098800000000, 0.0000000000000000 ] - [ 0.0001069600000000, 0.0000193800000000, 0.0000000000000000 ] - [ 0.0001375200000000, 0.0008689800000000, 0.0004395000000000 ] - [ 0.0000079000000000, 0.0000709100000000, 0.0000600800000000 ] - [ -0.0000267900000000, -0.0001873200000000, 0.0001364600000000 ] - [ 0.0000618100000000, 0.0000691200000000, -0.0000490600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000422100000000, -0.0006374900000000, -0.0000724500000000 ] - [ 0.0002493900000000, -0.0004758000000000, 0.0002850500000000 ] - [ -0.0001729800000000, -0.0003811300000000, -0.0001896100000000 ] - [ 0.0000058900000000, -0.0001208900000000, -0.0000178300000000 ] - [ 0.0000422100000000, -0.0006374900000000, 0.0000724500000000 ] - [ 0.0002493900000000, -0.0004758000000000, -0.0002850500000000 ] - [ -0.0001729800000000, -0.0003811300000000, 0.0001896100000000 ] - [ 0.0000058900000000, -0.0001208900000000, 0.0000178300000000 ] - [ 0.0002188400000000, 0.0002670200000000, 0.0001609200000000 ] - [ 0.0012808900000000, 0.0049275900000000, -0.0019908300000000 ] - [ 0.0001096000000000, 0.0000619100000000, 0.0000149800000000 ] - [ -0.0003691400000000, 0.0005083800000000, -0.0002462100000000 ] - [ 0.0002188400000000, 0.0002670200000000, -0.0001609200000000 ] - [ 0.0012808900000000, 0.0049275900000000, 0.0019908300000000 ] - [ 0.0001096000000000, 0.0000619100000000, -0.0000149800000000 ] - [ -0.0003691400000000, 0.0005083800000000, 0.0002462100000000 ] - [ -0.0071126400000000, -0.1043657500000000, 0.0000000000000000 ] - [ -0.0004026600000000, -0.0020059400000000, 0.0000000000000000 ] - [ 0.0002008800000000, -0.0026019600000000, 0.0000000000000000 ] - [ -0.0003502700000000, -0.0015036500000000, 0.0000000000000000 ] - [ -0.0002784500000000, -0.0021915100000000, 0.0000488600000000 ] - [ -0.0002360700000000, -0.0034539300000000, 0.0006394600000000 ] - [ -0.0002784500000000, -0.0021915100000000, -0.0000488600000000 ] - [ -0.0002360700000000, -0.0034539300000000, -0.0006394600000000 ] - [ -0.0005408400000000, -0.0027978100000000, -0.0025925800000000 ] - [ -0.0001199700000000, 0.0017326000000000, 0.0003029800000000 ] - [ -0.0005408400000000, -0.0027978100000000, 0.0025925800000000 ] - [ -0.0001199700000000, 0.0017326000000000, -0.0003029800000000 ] - [ 0.0008581500000000, 0.0022730600000000, 0.0000000000000000 ] - [ -0.0009652600000000, 0.0022833400000000, 0.0000000000000000 ] - [ -0.0000164700000000, 0.0015866400000000, 0.0000000000000000 ] - [ -0.0003048300000000, 0.0015842300000000, 0.0000000000000000 ] - [ -0.0004304100000000, -0.0011104400000000, 0.0000282900000000 ] - [ -0.0001793200000000, -0.0011084300000000, -0.0000244900000000 ] - [ -0.0004304100000000, -0.0011104400000000, -0.0000282900000000 ] - [ -0.0001793200000000, -0.0011084300000000, 0.0000244900000000 ] - [ 0.0006522700000000, 0.0008590300000000, 0.0000000000000000 ] - [ 0.0000281800000000, -0.0009272400000000, 0.0000000000000000 ] - [ 0.0003503700000000, -0.0009349200000000, 0.0000000000000000 ] - [ 0.0001767900000000, -0.0013345500000000, 0.0000000000000000 ] - [ 0.0021197900000000, -0.0018904600000000, 0.0000000000000000 ] - [ 0.0083868800000000, 0.0062767900000000, 0.0000000000000000 ] - [ -0.0001865700000000, 0.0016399100000000, 0.0000000000000000 ] - [ 0.0006663800000000, 0.0011736000000000, 0.0000000000000000 ] - [ -0.0001529000000000, 0.0023060400000000, -0.0030077400000000 ] - [ -0.0001502300000000, 0.0013515500000000, -0.0001166200000000 ] - [ -0.0001529000000000, 0.0023060400000000, 0.0030077400000000 ] - [ -0.0001502300000000, 0.0013515500000000, 0.0001166200000000 ] - [ 0.0103050900000000, 0.0418958400000000, 0.0377082200000000 ] - [ 0.0001365000000000, 0.0000528000000000, -0.0000401400000000 ] - [ -0.0000659200000000, 0.0000988100000000, -0.0004359700000000 ] - [ 0.0000441300000000, 0.0000689000000000, 0.0000807500000000 ] - [ 0.0006174500000000, 0.0000931300000000, 0.0000904700000000 ] - [ -0.0017980200000000, 0.0008858100000000, -0.0001561300000000 ] - [ 0.0000008700000000, 0.0001181300000000, 0.0000585600000000 ] - [ 0.0000812000000000, -0.0001179700000000, -0.0002302200000000 ] - [ 0.0103050900000000, 0.0418958400000000, -0.0377082200000000 ] - [ 0.0001365000000000, 0.0000528000000000, 0.0000401400000000 ] - [ -0.0000659200000000, 0.0000988100000000, 0.0004359700000000 ] - [ 0.0000441300000000, 0.0000689000000000, -0.0000807500000000 ] - [ -0.0003045200000000, -0.0000796100000000, 0.0000000000000000 ] - [ -0.0014187800000000, 0.0009061300000000, 0.0000000000000000 ] - [ -0.0000431900000000, -0.0000585800000000, 0.0000000000000000 ] - [ -0.0002110400000000, -0.0002573100000000, 0.0000000000000000 ] - [ 0.0001961000000000, -0.0001277000000000, 0.0000075300000000 ] - [ 0.0002623000000000, -0.0002976000000000, -0.0001606900000000 ] - [ 0.0001961000000000, -0.0001277000000000, -0.0000075300000000 ] - [ 0.0002623000000000, -0.0002976000000000, 0.0001606900000000 ] - [ 0.0006174500000000, 0.0000931300000000, -0.0000904700000000 ] - [ -0.0017980200000000, 0.0008858100000000, 0.0001561300000000 ] - [ 0.0000008700000000, 0.0001181300000000, -0.0000585600000000 ] - [ 0.0000812000000000, -0.0001179700000000, 0.0002302200000000 ] - [ 0.0001922400000000, -0.0002249000000000, -0.0002707000000000 ] - [ -0.0001447200000000, -0.0007314800000000, -0.0007500400000000 ] - [ 0.0000245100000000, -0.0001130200000000, -0.0000344700000000 ] - [ -0.0000908800000000, -0.0000842300000000, 0.0000582600000000 ] - [ 0.0006205800000000, 0.0004280900000000, -0.0006131600000000 ] - [ 0.0000050000000000, 0.0000167000000000, -0.0000701100000000 ] - [ 0.0001205200000000, -0.0006297700000000, -0.0004765500000000 ] - [ 0.0000197800000000, -0.0000351400000000, -0.0000186900000000 ] - [ 0.0001922400000000, -0.0002249000000000, 0.0002707000000000 ] - [ -0.0001447200000000, -0.0007314800000000, 0.0007500400000000 ] - [ 0.0000245100000000, -0.0001130200000000, 0.0000344700000000 ] - [ -0.0000908800000000, -0.0000842300000000, -0.0000582600000000 ] - [ 0.0005316200000000, -0.0000634400000000, -0.0003530700000000 ] - [ 0.0002840200000000, 0.0000907900000000, 0.0001255700000000 ] - [ 0.0005316200000000, -0.0000634400000000, 0.0003530700000000 ] - [ 0.0002840200000000, 0.0000907900000000, -0.0001255700000000 ] - [ -0.0223781700000000, 0.0157526900000000, 0.0000000000000000 ] - [ -0.0006841900000000, 0.0008926700000000, 0.0000000000000000 ] - [ -0.0002230900000000, 0.0002021200000000, 0.0000000000000000 ] - [ -0.0000758000000000, 0.0001269500000000, 0.0000000000000000 ] - [ 0.0006205800000000, 0.0004280900000000, 0.0006131600000000 ] - [ 0.0000050000000000, 0.0000167000000000, 0.0000701100000000 ] - [ 0.0001205200000000, -0.0006297700000000, 0.0004765500000000 ] - [ 0.0000197800000000, -0.0000351400000000, 0.0000186900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000444000000000, 0.0006362200000000, 0.0000741900000000 ] - [ -0.0002466400000000, 0.0004723600000000, -0.0002818400000000 ] - [ 0.0001788700000000, 0.0003791000000000, 0.0001879700000000 ] - [ -0.0000076500000000, 0.0001227000000000, 0.0000193400000000 ] - [ -0.0000444000000000, 0.0006362200000000, -0.0000741900000000 ] - [ -0.0002466400000000, 0.0004723600000000, 0.0002818400000000 ] - [ 0.0001788700000000, 0.0003791000000000, -0.0001879700000000 ] - [ -0.0000076500000000, 0.0001227000000000, -0.0000193400000000 ] - [ -0.0002176500000000, -0.0002640200000000, -0.0001622800000000 ] - [ -0.0011533400000000, -0.0048440500000000, 0.0017863600000000 ] - [ -0.0001093100000000, -0.0000625300000000, -0.0000182900000000 ] - [ 0.0003649700000000, -0.0005098100000000, 0.0002483200000000 ] - [ -0.0002176500000000, -0.0002640200000000, 0.0001622800000000 ] - [ -0.0011533400000000, -0.0048440500000000, -0.0017863600000000 ] - [ -0.0001093100000000, -0.0000625300000000, 0.0000182900000000 ] - [ 0.0003649700000000, -0.0005098100000000, -0.0002483200000000 ] - [ 0.0079255600000000, 0.1037681400000000, 0.0000000000000000 ] - [ 0.0000637100000000, -0.0009588700000000, 0.0000000000000000 ] - [ -0.0005249200000000, -0.0003482300000000, 0.0000000000000000 ] - [ 0.0000215200000000, -0.0014502000000000, 0.0000000000000000 ] - [ 0.0006003400000000, -0.0007624700000000, -0.0000593500000000 ] - [ 0.0005678800000000, 0.0004967100000000, -0.0006306600000000 ] - [ 0.0006003400000000, -0.0007624700000000, 0.0000593500000000 ] - [ 0.0005678800000000, 0.0004967100000000, 0.0006306600000000 ] - [ 0.0008567300000000, 0.0057670500000000, 0.0025136200000000 ] - [ 0.0004495400000000, 0.0012247700000000, -0.0003027900000000 ] - [ 0.0008567300000000, 0.0057670500000000, -0.0025136200000000 ] - [ 0.0004495400000000, 0.0012247700000000, 0.0003027900000000 ] - [ -0.0012004200000000, 0.0006680200000000, 0.0000000000000000 ] - [ 0.0006254500000000, 0.0006810800000000, 0.0000000000000000 ] - [ -0.0003201800000000, 0.0013748500000000, 0.0000000000000000 ] - [ -0.0000194800000000, 0.0013699800000000, 0.0000000000000000 ] - [ 0.0000950000000000, -0.0018516500000000, -0.0000286900000000 ] - [ -0.0001575600000000, -0.0018520200000000, 0.0000240800000000 ] - [ 0.0000950000000000, -0.0018516500000000, 0.0000286900000000 ] - [ -0.0001575600000000, -0.0018520200000000, -0.0000240800000000 ] - [ -0.0003099500000000, -0.0038153300000000, 0.0000000000000000 ] - [ 0.0002920000000000, -0.0020194300000000, 0.0000000000000000 ] - [ -0.0000293700000000, -0.0020148100000000, 0.0000000000000000 ] - [ 0.0001642800000000, -0.0016303000000000, 0.0000000000000000 ] - [ -0.0018985100000000, 0.0048475100000000, 0.0000000000000000 ] - [ -0.0079958900000000, -0.0033350500000000, 0.0000000000000000 ] - [ 0.0005179400000000, 0.0013140400000000, 0.0000000000000000 ] - [ -0.0003271000000000, 0.0017842600000000, 0.0000000000000000 ] - [ -0.0001675100000000, 0.0006564300000000, 0.0029824100000000 ] - [ -0.0001820500000000, 0.0016040100000000, 0.0001149600000000 ] - [ -0.0001675100000000, 0.0006564300000000, -0.0029824100000000 ] - [ -0.0001820500000000, 0.0016040100000000, -0.0001149600000000 ] - [ -0.0107414500000000, -0.0431691400000000, -0.0391435500000000 ] - [ -0.0001349300000000, -0.0000540300000000, 0.0000405600000000 ] - [ 0.0000634300000000, -0.0001086500000000, 0.0004333300000000 ] - [ -0.0000423100000000, -0.0000675100000000, -0.0000804400000000 ] - [ -0.0006120500000000, -0.0000896600000000, -0.0000903500000000 ] - [ 0.0017979000000000, -0.0008862400000000, 0.0001607900000000 ] - [ -0.0000015900000000, -0.0001178200000000, -0.0000575600000000 ] - [ -0.0000801200000000, 0.0001176300000000, 0.0002286400000000 ] - [ -0.0107414500000000, -0.0431691400000000, 0.0391435500000000 ] - [ -0.0001349300000000, -0.0000540300000000, -0.0000405600000000 ] - [ 0.0000634300000000, -0.0001086500000000, -0.0004333300000000 ] - [ -0.0000423100000000, -0.0000675100000000, 0.0000804400000000 ] - [ 0.0003078600000000, 0.0000788400000000, 0.0000000000000000 ] - [ 0.0014139500000000, -0.0009100600000000, 0.0000000000000000 ] - [ 0.0000436800000000, 0.0000578700000000, 0.0000000000000000 ] - [ 0.0002076600000000, 0.0002554400000000, 0.0000000000000000 ] - [ -0.0001943600000000, 0.0001264600000000, -0.0000066200000000 ] - [ -0.0002693500000000, 0.0002950000000000, 0.0001591400000000 ] - [ -0.0001943600000000, 0.0001264600000000, 0.0000066200000000 ] - [ -0.0002693500000000, 0.0002950000000000, -0.0001591400000000 ] - [ -0.0006120500000000, -0.0000896600000000, 0.0000903500000000 ] - [ 0.0017979000000000, -0.0008862400000000, -0.0001607900000000 ] - [ -0.0000015900000000, -0.0001178200000000, 0.0000575600000000 ] - [ -0.0000801200000000, 0.0001176300000000, -0.0002286400000000 ] - [ -0.0001943800000000, 0.0002199500000000, 0.0002654900000000 ] - [ 0.0001453200000000, 0.0007314300000000, 0.0007502500000000 ] - [ -0.0000234800000000, 0.0001113900000000, 0.0000337400000000 ] - [ 0.0000891900000000, 0.0000800700000000, -0.0000595300000000 ] - [ -0.0006182000000000, -0.0004402100000000, 0.0006180300000000 ] - [ -0.0000041500000000, -0.0000154100000000, 0.0000742000000000 ] - [ -0.0001184200000000, 0.0006281500000000, 0.0004757700000000 ] - [ -0.0000185800000000, 0.0000328500000000, 0.0000196900000000 ] - [ -0.0001943800000000, 0.0002199500000000, -0.0002654900000000 ] - [ 0.0001453200000000, 0.0007314300000000, -0.0007502500000000 ] - [ -0.0000234800000000, 0.0001113900000000, -0.0000337400000000 ] - [ 0.0000891900000000, 0.0000800700000000, 0.0000595300000000 ] - [ -0.0005180700000000, 0.0000565900000000, 0.0003724600000000 ] - [ -0.0002819600000000, -0.0000893300000000, -0.0001250300000000 ] - [ -0.0005180700000000, 0.0000565900000000, -0.0003724600000000 ] - [ -0.0002819600000000, -0.0000893300000000, 0.0001250300000000 ] - [ 0.0219141800000000, -0.0156474500000000, 0.0000000000000000 ] - [ 0.0006928700000000, -0.0008913400000000, 0.0000000000000000 ] - [ 0.0002207000000000, -0.0002009300000000, 0.0000000000000000 ] - [ 0.0000750600000000, -0.0001266400000000, 0.0000000000000000 ] - [ -0.0006182000000000, -0.0004402100000000, -0.0006180300000000 ] - [ -0.0000041500000000, -0.0000154100000000, -0.0000742000000000 ] - [ -0.0001184200000000, 0.0006281500000000, -0.0004757700000000 ] - [ -0.0000185800000000, 0.0000328500000000, -0.0000196900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002364000000000, 0.0002237600000000, 0.0003617200000000 ] - [ -0.0000866300000000, 0.0001614000000000, 0.0002344600000000 ] - [ -0.0002160200000000, -0.0001553000000000, -0.0005099600000000 ] - [ 0.0000254800000000, -0.0000241600000000, -0.0001806900000000 ] - [ -0.0002350200000000, -0.0002255800000000, 0.0003581300000000 ] - [ 0.0000866800000000, -0.0001629900000000, 0.0002309500000000 ] - [ 0.0002175500000000, 0.0001567000000000, -0.0005170900000000 ] - [ -0.0000293400000000, 0.0000266000000000, -0.0001817300000000 ] - [ -0.0001890800000000, 0.0002490700000000, 0.0003402200000000 ] - [ -0.0033764500000000, -0.0032232100000000, 0.0075711400000000 ] - [ 0.0001832000000000, -0.0001686600000000, -0.0003637000000000 ] - [ -0.0000425400000000, 0.0000542400000000, -0.0008243300000000 ] - [ 0.0001899200000000, -0.0002464100000000, 0.0003431300000000 ] - [ 0.0037003300000000, 0.0035168300000000, 0.0079292200000000 ] - [ -0.0001830100000000, 0.0001700100000000, -0.0003636900000000 ] - [ 0.0000383900000000, -0.0000570400000000, -0.0008262100000000 ] - [ -0.0002039500000000, -0.0003508000000000, -0.0857165600000000 ] - [ -0.0001694200000000, -0.0014815200000000, -0.0007909400000000 ] - [ -0.0001624300000000, -0.0014735400000000, 0.0013940900000000 ] - [ -0.0001630300000000, -0.0014763900000000, 0.0005680300000000 ] - [ 0.0010446200000000, -0.0015287700000000, 0.0007960800000000 ] - [ -0.0025227300000000, -0.0021148500000000, 0.0028456300000000 ] - [ -0.0007110900000000, -0.0014215400000000, 0.0007948500000000 ] - [ 0.0028752400000000, -0.0008457100000000, 0.0028534300000000 ] - [ -0.0009696000000000, -0.0011230900000000, -0.0052110400000000 ] - [ -0.0001000900000000, 0.0017821900000000, 0.0002595800000000 ] - [ 0.0012901900000000, 0.0039808100000000, -0.0052026300000000 ] - [ 0.0004326500000000, 0.0011755400000000, 0.0002583800000000 ] - [ -0.0001717200000000, 0.0014762700000000, -0.0021303300000000 ] - [ -0.0001672900000000, 0.0014844300000000, -0.0021312200000000 ] - [ -0.0001684800000000, 0.0014801700000000, 0.0005123500000000 ] - [ -0.0001604500000000, 0.0014755300000000, 0.0005119100000000 ] - [ 0.0002033600000000, -0.0014578900000000, -0.0000837200000000 ] - [ -0.0002775200000000, -0.0015127200000000, -0.0000814900000000 ] - [ -0.0005413700000000, -0.0015028300000000, -0.0000834400000000 ] - [ -0.0000573900000000, -0.0014480500000000, -0.0000844100000000 ] - [ 0.0001669100000000, -0.0014871000000000, -0.0007938200000000 ] - [ 0.0001609600000000, -0.0014744400000000, -0.0002050600000000 ] - [ 0.0001593800000000, -0.0014750500000000, 0.0003390100000000 ] - [ 0.0001702000000000, -0.0014811800000000, 0.0003378300000000 ] - [ 0.0001215900000000, 0.0015013400000000, -0.0033227600000000 ] - [ 0.0001381600000000, 0.0014554800000000, -0.0025731900000000 ] - [ 0.0001652300000000, 0.0014764600000000, 0.0008511200000000 ] - [ 0.0001698000000000, 0.0014794500000000, 0.0010973000000000 ] - [ 0.0001213700000000, -0.0014993300000000, 0.0027359400000000 ] - [ 0.0000274500000000, 0.0013627300000000, -0.0001065300000000 ] - [ -0.0004589600000000, 0.0044877900000000, 0.0027659800000000 ] - [ -0.0003570500000000, 0.0015907700000000, -0.0001072700000000 ] - [ 0.0087371900000000, 0.0317572300000000, 0.0343615200000000 ] - [ 0.0000396400000000, 0.0001004400000000, 0.0001786400000000 ] - [ -0.0000253700000000, -0.0001661700000000, 0.0003837900000000 ] - [ 0.0000192500000000, -0.0001309600000000, -0.0002392800000000 ] - [ -0.0008092400000000, 0.0000323400000000, 0.0004957200000000 ] - [ 0.0010169000000000, 0.0001256400000000, 0.0002960900000000 ] - [ -0.0000711400000000, -0.0004092000000000, -0.0005082500000000 ] - [ 0.0001409700000000, -0.0006550400000000, -0.0007793700000000 ] - [ -0.0091056000000000, -0.0329959000000000, 0.0352431700000000 ] - [ -0.0000392800000000, -0.0001019000000000, 0.0001787300000000 ] - [ 0.0000246800000000, 0.0001559100000000, 0.0003904700000000 ] - [ -0.0000178400000000, 0.0001324600000000, -0.0002401600000000 ] - [ 0.0000019500000000, -0.0000008800000000, -0.0000561600000000 ] - [ -0.0000018400000000, 0.0000016600000000, -0.0001645700000000 ] - [ 0.0000003900000000, -0.0000002200000000, -0.0000576300000000 ] - [ -0.0000007100000000, 0.0000002400000000, -0.0001486600000000 ] - [ -0.0000264000000000, -0.0000043800000000, -0.0000142000000000 ] - [ 0.0002280300000000, -0.0001042900000000, -0.0000072200000000 ] - [ 0.0000283200000000, 0.0000029900000000, -0.0000149100000000 ] - [ -0.0002419300000000, 0.0001052800000000, -0.0000042000000000 ] - [ 0.0008172600000000, -0.0000277000000000, 0.0004955400000000 ] - [ -0.0010222100000000, -0.0001173000000000, 0.0002949800000000 ] - [ 0.0000724800000000, 0.0004065100000000, -0.0005067200000000 ] - [ -0.0001409100000000, 0.0006582800000000, -0.0007805600000000 ] - [ 0.0001389900000000, 0.0000284500000000, 0.0001855300000000 ] - [ -0.0001802200000000, 0.0000095700000000, 0.0001610900000000 ] - [ -0.0000262300000000, -0.0000849000000000, -0.0002129300000000 ] - [ 0.0000103400000000, -0.0001519200000000, -0.0002239500000000 ] - [ -0.0002524200000000, 0.0005448800000000, 0.0005935100000000 ] - [ 0.0000379100000000, 0.0000774200000000, 0.0001331600000000 ] - [ 0.0002862700000000, -0.0006145500000000, -0.0006286400000000 ] - [ -0.0000165900000000, -0.0000708000000000, -0.0001190600000000 ] - [ -0.0001401100000000, -0.0000297100000000, 0.0001867700000000 ] - [ 0.0001783300000000, -0.0000095800000000, 0.0001571400000000 ] - [ 0.0000274500000000, 0.0000851200000000, -0.0002132600000000 ] - [ -0.0000114000000000, 0.0001486100000000, -0.0002227500000000 ] - [ 0.0007280700000000, -0.0011379500000000, 0.0013130900000000 ] - [ 0.0007074100000000, 0.0003235400000000, 0.0001549300000000 ] - [ -0.0007218800000000, 0.0011393100000000, 0.0013058200000000 ] - [ -0.0007109100000000, -0.0003256400000000, 0.0001566500000000 ] - [ 0.0001666300000000, -0.0000951300000000, 0.0050396300000000 ] - [ 0.0000008600000000, -0.0000024800000000, 0.0000785100000000 ] - [ -0.0000010300000000, 0.0000009800000000, -0.0004942700000000 ] - [ -0.0000008600000000, 0.0000005100000000, -0.0000211100000000 ] - [ 0.0002509300000000, -0.0005545600000000, 0.0005907300000000 ] - [ -0.0000361900000000, -0.0000781500000000, 0.0001315700000000 ] - [ -0.0002816700000000, 0.0006125500000000, -0.0006265800000000 ] - [ 0.0000173000000000, 0.0000699500000000, -0.0001209900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002062300000000, 0.0000959400000000, -0.0001453700000000 ] - [ 0.0000908300000000, -0.0000211200000000, 0.0000188500000000 ] - [ 0.0002936700000000, 0.0000966400000000, -0.0000163900000000 ] - [ 0.0000669200000000, -0.0000321400000000, -0.0000163100000000 ] - [ 0.0014159600000000, 0.0037724500000000, -0.0000095000000000 ] - [ 0.0001852900000000, -0.0001730300000000, 0.0000228700000000 ] - [ -0.0000298800000000, -0.0000195100000000, 0.0000233600000000 ] - [ 0.0000384900000000, 0.0000065300000000, 0.0000130300000000 ] - [ 0.0001832800000000, -0.0001674800000000, 0.0000248000000000 ] - [ 0.0013960600000000, 0.0038019000000000, 0.0000065000000000 ] - [ 0.0000394200000000, 0.0000061800000000, 0.0000123700000000 ] - [ -0.0000319100000000, -0.0000194300000000, 0.0000227200000000 ] - [ 0.0000682800000000, -0.0000312400000000, -0.0000139400000000 ] - [ 0.0002706000000000, 0.0000921200000000, -0.0000282000000000 ] - [ 0.0000892200000000, -0.0000182400000000, 0.0000145900000000 ] - [ -0.0002114200000000, 0.0000982300000000, -0.0001495200000000 ] - [ 0.0070654100000000, 0.0091203200000000, 0.0090345600000000 ] - [ -0.0005342000000000, -0.0013493300000000, 0.0000365700000000 ] - [ -0.0001108200000000, -0.0015498100000000, -0.0000200700000000 ] - [ -0.0003333600000000, -0.0014393200000000, 0.0000194800000000 ] - [ 0.0015081000000000, -0.0020948400000000, 0.0008191700000000 ] - [ 0.0005157800000000, 0.0003180000000000, -0.0010174100000000 ] - [ 0.0001356500000000, -0.0014852600000000, 0.0000737900000000 ] - [ 0.0001107800000000, -0.0015636800000000, -0.0001380400000000 ] - [ 0.0074995800000000, 0.0119159200000000, 0.0088010100000000 ] - [ -0.0001926500000000, 0.0016202300000000, 0.0000429100000000 ] - [ 0.0002326100000000, 0.0014202900000000, -0.0000298700000000 ] - [ 0.0000107900000000, 0.0015271200000000, 0.0000168100000000 ] - [ 0.0001719100000000, 0.0032754400000000, -0.0010229600000000 ] - [ 0.0011677800000000, 0.0008664600000000, 0.0008051200000000 ] - [ -0.0002412900000000, 0.0014028300000000, -0.0001432900000000 ] - [ -0.0002027300000000, 0.0014819200000000, 0.0000708700000000 ] - [ -0.0000723900000000, -0.0016290300000000, -0.0001772400000000 ] - [ -0.0002094800000000, -0.0012945100000000, 0.0001407700000000 ] - [ -0.0001450100000000, -0.0015740200000000, 0.0000084800000000 ] - [ -0.0002319500000000, -0.0014591800000000, -0.0000283900000000 ] - [ 0.0000369600000000, -0.0020977200000000, 0.0002529200000000 ] - [ 0.0001609100000000, -0.0014860500000000, -0.0000372400000000 ] - [ 0.0001991200000000, -0.0016075700000000, -0.0002894400000000 ] - [ 0.0001109600000000, -0.0015030000000000, 0.0000171700000000 ] - [ 0.0001270400000000, 0.0016798300000000, 0.0001389600000000 ] - [ 0.0002864000000000, 0.0013396000000000, -0.0001818400000000 ] - [ 0.0001103500000000, 0.0015067700000000, -0.0000252400000000 ] - [ 0.0002024800000000, 0.0013924600000000, 0.0000140300000000 ] - [ -0.0003145400000000, 0.0008589800000000, 0.0002496400000000 ] - [ -0.0001784900000000, 0.0014759600000000, -0.0000373100000000 ] - [ -0.0001452700000000, 0.0013678500000000, -0.0002775200000000 ] - [ -0.0002334500000000, 0.0014637000000000, 0.0000165100000000 ] - [ -0.0359420600000000, -0.0242087100000000, -0.0175166400000000 ] - [ -0.0000504900000000, 0.0000328000000000, -0.0000295300000000 ] - [ 0.0000230200000000, 0.0000469200000000, 0.0000101400000000 ] - [ 0.0000236500000000, -0.0000243000000000, -0.0000252800000000 ] - [ 0.0002943600000000, -0.0001990100000000, -0.0007679500000000 ] - [ 0.0002911400000000, -0.0000309000000000, 0.0004335200000000 ] - [ 0.0002968900000000, -0.0000375500000000, 0.0004273100000000 ] - [ 0.0002944600000000, -0.0002097800000000, -0.0007794000000000 ] - [ -0.0016133900000000, -0.0005081100000000, 0.0007787700000000 ] - [ 0.0000237100000000, 0.0000059400000000, -0.0000069900000000 ] - [ -0.0016237100000000, -0.0005568100000000, 0.0008974300000000 ] - [ 0.0000238500000000, 0.0000077300000000, -0.0000094800000000 ] - [ 0.0002219700000000, 0.0001964700000000, 0.0000477600000000 ] - [ 0.0000238600000000, -0.0006665200000000, 0.0004305200000000 ] - [ 0.0000669300000000, 0.0000233900000000, 0.0000063500000000 ] - [ -0.0000447400000000, -0.0000660000000000, -0.0000657800000000 ] - [ 0.0001103000000000, 0.0000004900000000, 0.0000248800000000 ] - [ -0.0001294500000000, -0.0013096600000000, -0.0009903400000000 ] - [ 0.0000378600000000, 0.0000066800000000, 0.0000085500000000 ] - [ -0.0000283500000000, -0.0000159300000000, 0.0000617400000000 ] - [ 0.0083818500000000, -0.0001969000000000, 0.0002740300000000 ] - [ 0.0088866800000000, -0.0001878200000000, 0.0002835300000000 ] - [ -0.0000054200000000, -0.0000197000000000, 0.0000335700000000 ] - [ -0.0000055500000000, -0.0000202400000000, 0.0000330200000000 ] - [ 0.0000188600000000, -0.0000030000000000, -0.0000220100000000 ] - [ 0.0000191500000000, 0.0000659500000000, 0.0000029100000000 ] - [ 0.0000190000000000, 0.0000655900000000, 0.0000022200000000 ] - [ 0.0000187100000000, -0.0000020300000000, -0.0000206700000000 ] - [ -0.0001585200000000, -0.0001429400000000, 0.0001054800000000 ] - [ 0.0000348000000000, 0.0000375400000000, 0.0000145100000000 ] - [ -0.0000641500000000, 0.0000906100000000, 0.0000532300000000 ] - [ 0.0000225400000000, 0.0000099100000000, 0.0000003300000000 ] - [ 0.0000626200000000, 0.0000447800000000, 0.0000061900000000 ] - [ 0.0000632200000000, 0.0000446400000000, 0.0000038500000000 ] - [ 0.0000089800000000, 0.0000034200000000, 0.0000054300000000 ] - [ 0.0000090000000000, 0.0000050100000000, 0.0000046600000000 ] - [ 0.0000225700000000, -0.0006466000000000, 0.0004225100000000 ] - [ 0.0002304500000000, 0.0001983900000000, 0.0000502700000000 ] - [ -0.0000400000000000, -0.0000629900000000, -0.0000682300000000 ] - [ 0.0000651700000000, 0.0000224800000000, 0.0000069100000000 ] - [ -0.0000827000000000, -0.0013281800000000, -0.0009855200000000 ] - [ 0.0001091000000000, 0.0000041500000000, 0.0000260100000000 ] - [ -0.0000288400000000, -0.0000158900000000, 0.0000591900000000 ] - [ 0.0000378200000000, 0.0000068800000000, 0.0000084900000000 ] - [ -0.0000675100000000, 0.0000513600000000, -0.0000662000000000 ] - [ 0.0000227000000000, 0.0000217900000000, -0.0000069000000000 ] - [ -0.0000685000000000, 0.0000562700000000, -0.0000674000000000 ] - [ 0.0000225900000000, 0.0000222100000000, -0.0000077900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000571500000000, -0.0001345500000000, -0.0001802700000000 ] - [ -0.0000075000000000, -0.0000733700000000, 0.0000217000000000 ] - [ 0.0007769600000000, 0.0008856300000000, 0.0006183100000000 ] - [ -0.0001688400000000, 0.0000064400000000, 0.0000392500000000 ] - [ 0.0044104300000000, 0.0056806800000000, -0.0010247100000000 ] - [ -0.0001230600000000, -0.0000708200000000, -0.0001643300000000 ] - [ 0.0000049500000000, -0.0000302500000000, 0.0002242200000000 ] - [ -0.0000676700000000, 0.0000289000000000, 0.0000989300000000 ] - [ -0.0001214900000000, -0.0000712600000000, -0.0001630700000000 ] - [ 0.0045070000000000, 0.0057833600000000, -0.0010347900000000 ] - [ -0.0000652500000000, 0.0000283900000000, 0.0001013000000000 ] - [ 0.0000037800000000, -0.0000294400000000, 0.0002253700000000 ] - [ -0.0001682200000000, 0.0000063000000000, 0.0000399600000000 ] - [ 0.0007700400000000, 0.0008889800000000, 0.0006196800000000 ] - [ -0.0000068400000000, -0.0000726800000000, 0.0000198700000000 ] - [ -0.0000542000000000, -0.0001351200000000, -0.0001852800000000 ] - [ 0.0135394200000000, 0.0417008600000000, 0.0332513400000000 ] - [ -0.0001200700000000, -0.0014264400000000, 0.0001023100000000 ] - [ -0.0004104500000000, -0.0013698800000000, -0.0001605700000000 ] - [ -0.0002077600000000, -0.0014087700000000, -0.0001328600000000 ] - [ -0.0007564000000000, -0.0013872800000000, 0.0000260400000000 ] - [ 0.0001306700000000, -0.0005930700000000, 0.0001190000000000 ] - [ 0.0005484100000000, -0.0013580000000000, -0.0004059800000000 ] - [ -0.0002541000000000, -0.0015970700000000, -0.0006562600000000 ] - [ 0.0133530600000000, 0.0433483400000000, 0.0315063600000000 ] - [ 0.0002126900000000, 0.0015293400000000, 0.0001020900000000 ] - [ -0.0000887400000000, 0.0015804900000000, -0.0001620600000000 ] - [ 0.0001229800000000, 0.0015459600000000, -0.0001324500000000 ] - [ -0.0002026000000000, 0.0023602000000000, 0.0001243000000000 ] - [ -0.0010840900000000, 0.0015791800000000, 0.0000309100000000 ] - [ -0.0005884500000000, 0.0013628900000000, -0.0006569700000000 ] - [ 0.0002223600000000, 0.0015927100000000, -0.0004072700000000 ] - [ -0.0007087100000000, -0.0022086100000000, 0.0000118600000000 ] - [ -0.0001110200000000, -0.0017094300000000, 0.0000320600000000 ] - [ -0.0001393100000000, -0.0015594000000000, -0.0001503600000000 ] - [ -0.0000242700000000, -0.0015882700000000, -0.0000854900000000 ] - [ 0.0010261100000000, -0.0010539000000000, 0.0005500900000000 ] - [ 0.0002282400000000, -0.0014557600000000, 0.0000772800000000 ] - [ -0.0000283500000000, -0.0021024100000000, -0.0006160400000000 ] - [ 0.0002421000000000, -0.0015157100000000, -0.0000705600000000 ] - [ 0.0002186300000000, 0.0012574700000000, 0.0000290000000000 ] - [ -0.0003783800000000, 0.0007461000000000, 0.0000075300000000 ] - [ 0.0003025200000000, 0.0013631100000000, -0.0000862400000000 ] - [ 0.0001931200000000, 0.0013969400000000, -0.0001502200000000 ] - [ 0.0007104500000000, 0.0019235300000000, 0.0005487900000000 ] - [ -0.0000977900000000, 0.0014967700000000, 0.0000779300000000 ] - [ -0.0003483700000000, 0.0008460200000000, -0.0006100600000000 ] - [ -0.0000898600000000, 0.0014401600000000, -0.0000691900000000 ] - [ -0.0242206200000000, -0.0974170700000000, -0.0717568500000000 ] - [ 0.0000330400000000, -0.0000629100000000, -0.0000813300000000 ] - [ 0.0000431400000000, 0.0001085300000000, 0.0000846800000000 ] - [ -0.0000205700000000, 0.0000312900000000, 0.0000724000000000 ] - [ 0.0000351900000000, -0.0002393600000000, -0.0001070900000000 ] - [ 0.0002031900000000, -0.0002405600000000, 0.0002037300000000 ] - [ 0.0002050200000000, -0.0002403900000000, 0.0002054200000000 ] - [ 0.0000352000000000, -0.0002385900000000, -0.0001054400000000 ] - [ -0.0005326800000000, -0.0044017200000000, 0.0040375700000000 ] - [ 0.0000093900000000, -0.0000255000000000, 0.0000329800000000 ] - [ -0.0005394100000000, -0.0044160400000000, 0.0041409600000000 ] - [ 0.0000085500000000, -0.0000272700000000, 0.0000346100000000 ] - [ 0.0000865400000000, 0.0001098800000000, -0.0000051700000000 ] - [ -0.0004950000000000, 0.0004280100000000, -0.0008218100000000 ] - [ 0.0001263800000000, 0.0000597900000000, -0.0000070800000000 ] - [ -0.0000791100000000, -0.0000318000000000, 0.0000737600000000 ] - [ 0.0000708000000000, -0.0000227000000000, -0.0000229000000000 ] - [ -0.0050917900000000, 0.0042481500000000, 0.0014918300000000 ] - [ -0.0000299300000000, -0.0000093200000000, 0.0000273700000000 ] - [ 0.0000591000000000, -0.0000155500000000, -0.0000496900000000 ] - [ 0.0002046100000000, -0.0010306800000000, -0.0000427500000000 ] - [ 0.0001814200000000, -0.0010279000000000, -0.0000378100000000 ] - [ 0.0000195700000000, -0.0002626600000000, 0.0003013300000000 ] - [ 0.0000202500000000, -0.0002622700000000, 0.0003013200000000 ] - [ -0.0000033300000000, 0.0002521900000000, 0.0001588500000000 ] - [ 0.0000657600000000, 0.0000403200000000, 0.0001650200000000 ] - [ 0.0000669300000000, 0.0000407900000000, 0.0001677100000000 ] - [ -0.0000034600000000, 0.0002518100000000, 0.0001585100000000 ] - [ 0.0001432400000000, 0.0003780600000000, 0.0000176300000000 ] - [ -0.0000368700000000, -0.0000060700000000, -0.0000365100000000 ] - [ -0.0000896200000000, 0.0003099500000000, 0.0002939600000000 ] - [ -0.0000084000000000, 0.0000572600000000, 0.0000613600000000 ] - [ 0.0000446500000000, 0.0003102100000000, -0.0002927700000000 ] - [ 0.0000461500000000, 0.0003097200000000, -0.0002928900000000 ] - [ 0.0000031200000000, 0.0000161600000000, 0.0000451300000000 ] - [ 0.0000032600000000, 0.0000152200000000, 0.0000466600000000 ] - [ -0.0005443700000000, 0.0004898400000000, -0.0008653100000000 ] - [ 0.0000862000000000, 0.0001098800000000, -0.0000058600000000 ] - [ -0.0000790800000000, -0.0000321900000000, 0.0000704100000000 ] - [ 0.0001273500000000, 0.0000598800000000, -0.0000075300000000 ] - [ -0.0051501000000000, 0.0043154100000000, 0.0015429500000000 ] - [ 0.0000725900000000, -0.0000234900000000, -0.0000225100000000 ] - [ 0.0000570600000000, -0.0000137600000000, -0.0000504500000000 ] - [ -0.0000302700000000, -0.0000090900000000, 0.0000274500000000 ] - [ -0.0000540500000000, 0.0003180500000000, -0.0002188200000000 ] - [ -0.0000205500000000, 0.0000236600000000, -0.0000082600000000 ] - [ -0.0000522600000000, 0.0003210000000000, -0.0002169500000000 ] - [ -0.0000212000000000, 0.0000245400000000, -0.0000082900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000226500000000, -0.0001567700000000, 0.0000012300000000 ] - [ 0.0000329400000000, -0.0000408400000000, -0.0000302000000000 ] - [ 0.0008095500000000, 0.0007341200000000, 0.0009926600000000 ] - [ -0.0001478000000000, 0.0000441000000000, 0.0000192100000000 ] - [ 0.0009476800000000, 0.0004353800000000, -0.0021830500000000 ] - [ -0.0000604000000000, -0.0000087700000000, -0.0001496800000000 ] - [ -0.0000306900000000, -0.0000486600000000, 0.0003145800000000 ] - [ -0.0000534300000000, 0.0000490100000000, 0.0001628600000000 ] - [ -0.0000585600000000, -0.0000088100000000, -0.0001500600000000 ] - [ 0.0009380600000000, 0.0004224200000000, -0.0021771400000000 ] - [ -0.0000519100000000, 0.0000488600000000, 0.0001634400000000 ] - [ -0.0000326400000000, -0.0000494700000000, 0.0003136400000000 ] - [ -0.0001464200000000, 0.0000433300000000, 0.0000212200000000 ] - [ 0.0008043600000000, 0.0007409900000000, 0.0009898000000000 ] - [ 0.0000332000000000, -0.0000395500000000, -0.0000322500000000 ] - [ 0.0000214000000000, -0.0001604000000000, -0.0000042400000000 ] - [ 0.0128279400000000, 0.0377592500000000, 0.0352747400000000 ] - [ -0.0000336300000000, -0.0015191100000000, 0.0001770200000000 ] - [ -0.0004808700000000, -0.0018926700000000, 0.0003645100000000 ] - [ -0.0001705400000000, -0.0013949100000000, -0.0002395100000000 ] - [ 0.0007648700000000, -0.0013842100000000, 0.0004972600000000 ] - [ 0.0001630400000000, -0.0016324000000000, 0.0003008600000000 ] - [ 0.0005669800000000, -0.0014156200000000, -0.0005069700000000 ] - [ -0.0004591000000000, -0.0017063400000000, -0.0007816000000000 ] - [ 0.0127198200000000, 0.0390811800000000, 0.0343268100000000 ] - [ 0.0003003800000000, 0.0014376600000000, 0.0001785000000000 ] - [ -0.0001661700000000, 0.0010273600000000, 0.0004088500000000 ] - [ 0.0001585700000000, 0.0015568700000000, -0.0002400200000000 ] - [ -0.0001641000000000, 0.0013158100000000, 0.0002904300000000 ] - [ 0.0004228700000000, 0.0015708000000000, 0.0004911900000000 ] - [ -0.0007854000000000, 0.0012480300000000, -0.0007803100000000 ] - [ 0.0002421900000000, 0.0015309500000000, -0.0005083900000000 ] - [ -0.0011573600000000, -0.0022303500000000, 0.0001583900000000 ] - [ -0.0001536500000000, -0.0017537200000000, 0.0001865000000000 ] - [ -0.0000972100000000, -0.0014171400000000, -0.0002247500000000 ] - [ -0.0001474300000000, -0.0015098900000000, -0.0002142300000000 ] - [ -0.0002707900000000, -0.0020855300000000, 0.0005910500000000 ] - [ 0.0000961700000000, -0.0015416500000000, 0.0001325100000000 ] - [ 0.0000239700000000, -0.0019457800000000, -0.0006303900000000 ] - [ 0.0002173100000000, -0.0014977200000000, -0.0001218000000000 ] - [ 0.0001795900000000, 0.0012107800000000, 0.0001863100000000 ] - [ -0.0008198800000000, 0.0007282700000000, 0.0001579700000000 ] - [ 0.0001792700000000, 0.0014403900000000, -0.0002132400000000 ] - [ 0.0002344300000000, 0.0015381200000000, -0.0002218100000000 ] - [ -0.0006084600000000, 0.0008542500000000, 0.0005922100000000 ] - [ -0.0002292700000000, 0.0014078200000000, 0.0001318000000000 ] - [ -0.0002965900000000, 0.0009976100000000, -0.0006268700000000 ] - [ -0.0001102200000000, 0.0014531600000000, -0.0001201700000000 ] - [ -0.0175280900000000, -0.0717535000000000, -0.1147573700000000 ] - [ -0.0000287200000000, -0.0000828300000000, -0.0001080500000000 ] - [ 0.0000060900000000, 0.0000817900000000, 0.0003357300000000 ] - [ -0.0000217000000000, 0.0000753900000000, 0.0001480500000000 ] - [ -0.0004321100000000, 0.0002086000000000, 0.0004003200000000 ] - [ 0.0007745300000000, -0.0001049600000000, 0.0003990500000000 ] - [ 0.0007737200000000, -0.0001099400000000, 0.0003948900000000 ] - [ -0.0004282600000000, 0.0002058900000000, 0.0003985000000000 ] - [ -0.0008449800000000, -0.0041041800000000, 0.0232403100000000 ] - [ 0.0000112900000000, -0.0000314300000000, 0.0000153600000000 ] - [ -0.0008390800000000, -0.0040785000000000, 0.0222854400000000 ] - [ 0.0000093200000000, -0.0000345300000000, 0.0000177300000000 ] - [ -0.0001633000000000, -0.0001533100000000, -0.0000817900000000 ] - [ -0.0000032900000000, -0.0004072600000000, -0.0001455100000000 ] - [ 0.0001539600000000, 0.0000659200000000, -0.0000145600000000 ] - [ -0.0000996800000000, 0.0000147900000000, 0.0001664700000000 ] - [ 0.0000972800000000, -0.0000992200000000, -0.0000343700000000 ] - [ -0.0040141300000000, 0.0033237900000000, 0.0004338100000000 ] - [ -0.0000189900000000, -0.0000187300000000, 0.0000184100000000 ] - [ 0.0002126800000000, -0.0002158400000000, 0.0003026000000000 ] - [ 0.0002905500000000, 0.0000387500000000, -0.0009529600000000 ] - [ 0.0002678900000000, 0.0000424700000000, -0.0009537000000000 ] - [ 0.0000333900000000, -0.0003003800000000, 0.0003295200000000 ] - [ 0.0000325500000000, -0.0002987000000000, 0.0003288300000000 ] - [ -0.0000222700000000, 0.0001574700000000, 0.0000929000000000 ] - [ 0.0000025300000000, 0.0001645600000000, 0.0001156100000000 ] - [ 0.0000035200000000, 0.0001693900000000, 0.0001196800000000 ] - [ -0.0000221700000000, 0.0001566100000000, 0.0000932400000000 ] - [ -0.0001043400000000, 0.0000190500000000, -0.0001620800000000 ] - [ -0.0000146200000000, -0.0000365300000000, -0.0000502300000000 ] - [ -0.0000521500000000, 0.0002943100000000, 0.0003456900000000 ] - [ 0.0000011300000000, 0.0000597700000000, 0.0000964700000000 ] - [ -0.0000040700000000, 0.0002948700000000, -0.0003219200000000 ] - [ -0.0000053300000000, 0.0002918000000000, -0.0003203500000000 ] - [ -0.0000057600000000, -0.0000459100000000, 0.0001124500000000 ] - [ -0.0000062600000000, -0.0000482600000000, 0.0001143600000000 ] - [ -0.0000143500000000, -0.0003730500000000, -0.0001487700000000 ] - [ -0.0001631800000000, -0.0001522500000000, -0.0000791300000000 ] - [ -0.0000980000000000, 0.0000154200000000, 0.0001660800000000 ] - [ 0.0001547400000000, 0.0000660100000000, -0.0000160400000000 ] - [ -0.0040123900000000, 0.0033453100000000, 0.0004333700000000 ] - [ 0.0000966200000000, -0.0000981200000000, -0.0000347600000000 ] - [ 0.0002157200000000, -0.0002162700000000, 0.0002995100000000 ] - [ -0.0000204300000000, -0.0000178500000000, 0.0000184600000000 ] - [ -0.0000652300000000, 0.0002183500000000, -0.0001363900000000 ] - [ -0.0000059800000000, 0.0000071700000000, -0.0000198700000000 ] - [ -0.0000665700000000, 0.0002193600000000, -0.0001342200000000 ] - [ -0.0000067800000000, 0.0000084800000000, -0.0000196700000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027964200000000, -0.0009944600000000, 0.0018041700000000 ] - [ 0.0027498300000000, -0.0009868700000000, -0.0017715500000000 ] - [ 0.0000407200000000, -0.0000854300000000, -0.0001444200000000 ] - [ 0.0000424000000000, -0.0000833100000000, 0.0001437200000000 ] - [ 0.0027964200000000, -0.0009944600000000, -0.0018041700000000 ] - [ 0.0027498300000000, -0.0009868700000000, 0.0017715500000000 ] - [ 0.0000407200000000, -0.0000854300000000, 0.0001444200000000 ] - [ 0.0000424000000000, -0.0000833100000000, -0.0001437200000000 ] - [ -0.0005662100000000, 0.0003963300000000, 0.0000004200000000 ] - [ 0.0003743000000000, 0.0002517700000000, -0.0000003000000000 ] - [ -0.0003843700000000, 0.0001892500000000, 0.0000006000000000 ] - [ 0.0001770300000000, 0.0000478900000000, -0.0000001400000000 ] - [ -0.0005662100000000, 0.0003963300000000, -0.0000004200000000 ] - [ 0.0003743000000000, 0.0002517700000000, 0.0000003000000000 ] - [ -0.0003843700000000, 0.0001892500000000, -0.0000006000000000 ] - [ 0.0001770300000000, 0.0000478900000000, 0.0000001400000000 ] - [ -0.0006900500000000, -0.0017900200000000, 0.0000000000000000 ] - [ 0.0005580700000000, -0.0028931700000000, 0.0000000000000000 ] - [ -0.0003790300000000, -0.0015271100000000, 0.0000000000000000 ] - [ 0.0000979100000000, -0.0016933100000000, 0.0000000000000000 ] - [ 0.0004076900000000, -0.0017456600000000, 0.0002318800000000 ] - [ -0.0001542400000000, -0.0016787900000000, -0.0000262700000000 ] - [ 0.0004076900000000, -0.0017456600000000, -0.0002318800000000 ] - [ -0.0001542400000000, -0.0016787900000000, 0.0000262700000000 ] - [ -0.0005676100000000, 0.0017663000000000, 0.0007113400000000 ] - [ 0.0010969400000000, 0.0020105400000000, 0.0007129000000000 ] - [ -0.0005676100000000, 0.0017663000000000, -0.0007113400000000 ] - [ 0.0010969400000000, 0.0020105400000000, -0.0007129000000000 ] - [ 0.0645891900000000, 0.0244759000000000, 0.0000000000000000 ] - [ -0.0011104600000000, 0.0021674600000000, 0.0000000000000000 ] - [ -0.0000890600000000, 0.0017083000000000, 0.0000000000000000 ] - [ -0.0002805400000000, 0.0015572100000000, 0.0000000000000000 ] - [ 0.0007731900000000, -0.0009611800000000, -0.0007347500000000 ] - [ -0.0009085300000000, -0.0012004800000000, -0.0007071100000000 ] - [ 0.0007731900000000, -0.0009611800000000, 0.0007347500000000 ] - [ -0.0009085300000000, -0.0012004800000000, 0.0007071100000000 ] - [ -0.0007707600000000, -0.0007917100000000, 0.0000000000000000 ] - [ 0.0620954700000000, 0.0198438500000000, 0.0000000000000000 ] - [ 0.0000655200000000, -0.0014073300000000, 0.0000000000000000 ] - [ 0.0002555900000000, -0.0012625700000000, 0.0000000000000000 ] - [ 0.0008976200000000, 0.0000631300000000, 0.0000000000000000 ] - [ -0.0003481400000000, 0.0011759400000000, 0.0000000000000000 ] - [ 0.0004418400000000, 0.0012725900000000, 0.0000000000000000 ] - [ -0.0000344500000000, 0.0014407300000000, 0.0000000000000000 ] - [ -0.0004971200000000, 0.0012883100000000, 0.0000280000000000 ] - [ 0.0000661400000000, 0.0012149100000000, -0.0002386800000000 ] - [ -0.0004971200000000, 0.0012883100000000, -0.0000280000000000 ] - [ 0.0000661400000000, 0.0012149100000000, 0.0002386800000000 ] - [ 0.0002245500000000, 0.0000846600000000, -0.0001623500000000 ] - [ 0.0000165800000000, -0.0005051700000000, -0.0000183000000000 ] - [ 0.0000661800000000, 0.0001275700000000, 0.0001552700000000 ] - [ -0.0000434700000000, -0.0000788200000000, -0.0000969800000000 ] - [ -0.0001042300000000, 0.0051455900000000, 0.0040287200000000 ] - [ 0.0001096400000000, -0.0000685700000000, -0.0000939700000000 ] - [ -0.0000304500000000, -0.0000640500000000, -0.0002217500000000 ] - [ 0.0000380700000000, 0.0000299800000000, 0.0000193600000000 ] - [ 0.0002245500000000, 0.0000846600000000, 0.0001623500000000 ] - [ 0.0000165800000000, -0.0005051700000000, 0.0000183000000000 ] - [ 0.0000661800000000, 0.0001275700000000, -0.0001552700000000 ] - [ -0.0000434700000000, -0.0000788200000000, 0.0000969800000000 ] - [ -0.1349788000000000, -0.0608399000000000, 0.0000000000000000 ] - [ 0.0005037100000000, 0.0001781500000000, 0.0000000000000000 ] - [ -0.0002356800000000, -0.0000963800000000, 0.0000000000000000 ] - [ 0.0001236400000000, -0.0000018800000000, 0.0000000000000000 ] - [ -0.0022158100000000, 0.0001847600000000, 0.0000258900000000 ] - [ 0.0006014800000000, -0.0002625400000000, 0.0000002300000000 ] - [ -0.0022158100000000, 0.0001847600000000, -0.0000258900000000 ] - [ 0.0006014800000000, -0.0002625400000000, -0.0000002300000000 ] - [ -0.0001042300000000, 0.0051455900000000, -0.0040287200000000 ] - [ 0.0001096400000000, -0.0000685700000000, 0.0000939700000000 ] - [ -0.0000304500000000, -0.0000640500000000, 0.0002217500000000 ] - [ 0.0000380700000000, 0.0000299800000000, -0.0000193600000000 ] - [ 0.0000317100000000, -0.0005351900000000, -0.0000031300000000 ] - [ 0.0002264800000000, 0.0000851900000000, -0.0001634600000000 ] - [ -0.0000423700000000, -0.0000777700000000, -0.0000970900000000 ] - [ 0.0000659000000000, 0.0001260100000000, 0.0001537900000000 ] - [ 0.0001102100000000, -0.0000711500000000, -0.0000967600000000 ] - [ -0.0001096800000000, 0.0050903000000000, 0.0039924700000000 ] - [ 0.0000372500000000, 0.0000316500000000, 0.0000206400000000 ] - [ -0.0000301000000000, -0.0000637200000000, -0.0002214700000000 ] - [ 0.0000317100000000, -0.0005351900000000, 0.0000031300000000 ] - [ 0.0002264800000000, 0.0000851900000000, 0.0001634600000000 ] - [ -0.0000423700000000, -0.0000777700000000, 0.0000970900000000 ] - [ 0.0000659000000000, 0.0001260100000000, -0.0001537900000000 ] - [ 0.0002619700000000, 0.0002574900000000, -0.0000821400000000 ] - [ 0.0002620300000000, 0.0002554500000000, 0.0000815700000000 ] - [ 0.0002619700000000, 0.0002574900000000, 0.0000821400000000 ] - [ 0.0002620300000000, 0.0002554500000000, -0.0000815700000000 ] - [ -0.0002615800000000, 0.0000195800000000, 0.0000000000000000 ] - [ -0.0002575100000000, 0.0000220400000000, 0.0000000000000000 ] - [ -0.0000195100000000, 0.0000687700000000, 0.0000000000000000 ] - [ -0.0000179100000000, 0.0000681300000000, 0.0000000000000000 ] - [ 0.0001102100000000, -0.0000711500000000, 0.0000967600000000 ] - [ -0.0001096800000000, 0.0050903000000000, -0.0039924700000000 ] - [ 0.0000372500000000, 0.0000316500000000, -0.0000206400000000 ] - [ -0.0000301000000000, -0.0000637200000000, 0.0002214700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005939400000000, -0.0009689300000000, 0.0008959100000000 ] - [ 0.0006046800000000, -0.0009798300000000, -0.0009106500000000 ] - [ -0.0000086800000000, -0.0001309100000000, -0.0000609100000000 ] - [ -0.0000107200000000, -0.0001336100000000, 0.0000602900000000 ] - [ 0.0005939400000000, -0.0009689300000000, -0.0008959100000000 ] - [ 0.0006046800000000, -0.0009798300000000, 0.0009106500000000 ] - [ -0.0000086800000000, -0.0001309100000000, 0.0000609100000000 ] - [ -0.0000107200000000, -0.0001336100000000, -0.0000602900000000 ] - [ -0.0001965500000000, 0.0006286300000000, -0.0000026100000000 ] - [ 0.0001209900000000, 0.0001326300000000, 0.0000008200000000 ] - [ -0.0001456800000000, 0.0001728300000000, -0.0000006200000000 ] - [ 0.0000514800000000, 0.0000579900000000, -0.0000002200000000 ] - [ -0.0001965500000000, 0.0006286300000000, 0.0000026100000000 ] - [ 0.0001209900000000, 0.0001326300000000, -0.0000008200000000 ] - [ -0.0001456800000000, 0.0001728300000000, 0.0000006200000000 ] - [ 0.0000514800000000, 0.0000579900000000, 0.0000002200000000 ] - [ -0.0003856100000000, -0.0015602000000000, 0.0000000000000000 ] - [ 0.0000767000000000, -0.0005711600000000, 0.0000000000000000 ] - [ -0.0002393000000000, -0.0015419600000000, 0.0000000000000000 ] - [ -0.0000425600000000, -0.0017428000000000, 0.0000000000000000 ] - [ 0.0000131900000000, -0.0017727800000000, 0.0001012400000000 ] - [ 0.0001154100000000, -0.0016111000000000, 0.0000033200000000 ] - [ 0.0000131900000000, -0.0017727800000000, -0.0001012400000000 ] - [ 0.0001154100000000, -0.0016111000000000, -0.0000033200000000 ] - [ -0.0002480700000000, 0.0015716300000000, 0.0003209400000000 ] - [ -0.0002687700000000, 0.0014235200000000, -0.0011351000000000 ] - [ -0.0002480700000000, 0.0015716300000000, -0.0003209400000000 ] - [ -0.0002687700000000, 0.0014235200000000, 0.0011351000000000 ] - [ 0.0301567600000000, 0.0172490000000000, 0.0000000000000000 ] - [ -0.0007718800000000, 0.0023804600000000, 0.0000000000000000 ] - [ -0.0001667300000000, 0.0016843600000000, 0.0000000000000000 ] - [ -0.0001498900000000, 0.0016108700000000, 0.0000000000000000 ] - [ -0.0006307100000000, -0.0015435300000000, 0.0011442100000000 ] - [ -0.0005942100000000, -0.0013926400000000, -0.0003282000000000 ] - [ -0.0006307100000000, -0.0015435300000000, -0.0011442100000000 ] - [ -0.0005942100000000, -0.0013926400000000, 0.0003282000000000 ] - [ -0.0004249700000000, -0.0005942400000000, 0.0000000000000000 ] - [ 0.0295516300000000, 0.0141482800000000, 0.0000000000000000 ] - [ 0.0001890200000000, -0.0013580900000000, 0.0000000000000000 ] - [ 0.0001794500000000, -0.0012806700000000, 0.0000000000000000 ] - [ 0.0004323400000000, 0.0023877000000000, 0.0000000000000000 ] - [ -0.0000419400000000, 0.0014010500000000, 0.0000000000000000 ] - [ 0.0003008500000000, 0.0012279400000000, 0.0000000000000000 ] - [ 0.0001039900000000, 0.0014253900000000, 0.0000000000000000 ] - [ -0.0002303100000000, 0.0013562800000000, -0.0000038500000000 ] - [ -0.0003311000000000, 0.0011813500000000, -0.0001098700000000 ] - [ -0.0002303100000000, 0.0013562800000000, 0.0000038500000000 ] - [ -0.0003311000000000, 0.0011813500000000, 0.0001098700000000 ] - [ 0.0001938600000000, 0.0001088500000000, -0.0001495600000000 ] - [ -0.0006794900000000, 0.0004858500000000, -0.0004147700000000 ] - [ 0.0000230400000000, 0.0000618400000000, 0.0000676600000000 ] - [ -0.0000652300000000, -0.0000308400000000, 0.0000177000000000 ] - [ 0.0013400500000000, 0.0042962500000000, 0.0033465400000000 ] - [ -0.0000036800000000, -0.0000236900000000, -0.0000995700000000 ] - [ 0.0000149700000000, -0.0000175900000000, -0.0002206800000000 ] - [ -0.0000074000000000, -0.0000105100000000, -0.0000199700000000 ] - [ 0.0001938600000000, 0.0001088500000000, 0.0001495600000000 ] - [ -0.0006794900000000, 0.0004858500000000, 0.0004147700000000 ] - [ 0.0000230400000000, 0.0000618400000000, -0.0000676600000000 ] - [ -0.0000652300000000, -0.0000308400000000, -0.0000177000000000 ] - [ -0.0608142900000000, -0.0485165800000000, 0.0000000000000000 ] - [ 0.0001779800000000, 0.0001385900000000, 0.0000000000000000 ] - [ -0.0000961400000000, -0.0001433600000000, 0.0000000000000000 ] - [ -0.0000010500000000, -0.0000201500000000, 0.0000000000000000 ] - [ -0.0001841300000000, -0.0012640200000000, 0.0000371700000000 ] - [ 0.0002639200000000, -0.0001572200000000, 0.0000002100000000 ] - [ -0.0001841300000000, -0.0012640200000000, -0.0000371700000000 ] - [ 0.0002639200000000, -0.0001572200000000, -0.0000002100000000 ] - [ 0.0013400500000000, 0.0042962500000000, -0.0033465400000000 ] - [ -0.0000036800000000, -0.0000236900000000, 0.0000995700000000 ] - [ 0.0000149700000000, -0.0000175900000000, 0.0002206800000000 ] - [ -0.0000074000000000, -0.0000105100000000, 0.0000199700000000 ] - [ -0.0006323100000000, 0.0004300100000000, -0.0003674000000000 ] - [ 0.0001994000000000, 0.0001111400000000, -0.0001530500000000 ] - [ -0.0000647000000000, -0.0000334700000000, 0.0000135800000000 ] - [ 0.0000231800000000, 0.0000612700000000, 0.0000674600000000 ] - [ -0.0000012700000000, -0.0000229700000000, -0.0000981700000000 ] - [ 0.0012968700000000, 0.0042614400000000, 0.0033138400000000 ] - [ -0.0000066300000000, -0.0000095100000000, -0.0000185100000000 ] - [ 0.0000141200000000, -0.0000189100000000, -0.0002208100000000 ] - [ -0.0006323100000000, 0.0004300100000000, 0.0003674000000000 ] - [ 0.0001994000000000, 0.0001111400000000, 0.0001530500000000 ] - [ -0.0000647000000000, -0.0000334700000000, -0.0000135800000000 ] - [ 0.0000231800000000, 0.0000612700000000, -0.0000674600000000 ] - [ 0.0002553400000000, 0.0001365400000000, -0.0000648700000000 ] - [ 0.0002573400000000, 0.0001373300000000, 0.0000647200000000 ] - [ 0.0002553400000000, 0.0001365400000000, 0.0000648700000000 ] - [ 0.0002573400000000, 0.0001373300000000, -0.0000647200000000 ] - [ -0.0000194900000000, 0.0002617200000000, 0.0000000000000000 ] - [ -0.0000228300000000, 0.0002670300000000, 0.0000000000000000 ] - [ -0.0000677200000000, 0.0000792900000000, 0.0000000000000000 ] - [ -0.0000686600000000, 0.0000809400000000, 0.0000000000000000 ] - [ -0.0000012700000000, -0.0000229700000000, 0.0000981700000000 ] - [ 0.0012968700000000, 0.0042614400000000, -0.0033138400000000 ] - [ -0.0000066300000000, -0.0000095100000000, 0.0000185100000000 ] - [ 0.0000141200000000, -0.0000189100000000, 0.0002208100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010401900000000, 0.0002516600000000, -0.0000761200000000 ] - [ -0.0010401900000000, -0.0002516600000000, -0.0000761200000000 ] - [ -0.0001505600000000, -0.0000544600000000, 0.0001365800000000 ] - [ 0.0001505600000000, 0.0000544600000000, 0.0001365800000000 ] - [ -0.0010398600000000, -0.0002342200000000, -0.0000496700000000 ] - [ 0.0010398600000000, 0.0002342200000000, -0.0000496700000000 ] - [ 0.0001564600000000, 0.0000597600000000, 0.0001384100000000 ] - [ -0.0001564600000000, -0.0000597600000000, 0.0001384100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000796500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000138900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000645400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000234200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000775400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000171400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000665800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000233500000000 ] - [ -0.0001708500000000, -0.0014797400000000, -0.0000566600000000 ] - [ -0.0001738000000000, -0.0014906000000000, -0.0001641300000000 ] - [ -0.0001713400000000, -0.0014831800000000, -0.0000581700000000 ] - [ -0.0001710900000000, -0.0014848600000000, -0.0001501600000000 ] - [ 0.0003216100000000, -0.0013207000000000, -0.0000096900000000 ] - [ 0.0001234000000000, -0.0014909300000000, -0.0000167700000000 ] - [ 0.0000188400000000, -0.0016414900000000, -0.0000026700000000 ] - [ 0.0002227000000000, -0.0014760200000000, -0.0000134500000000 ] - [ 0.0002219600000000, 0.0016048800000000, 0.0001496400000000 ] - [ 0.0020370100000000, 0.0011171400000000, 0.0013129100000000 ] - [ 0.0001213000000000, 0.0013550700000000, 0.0001613100000000 ] - [ -0.0016788300000000, 0.0018437200000000, 0.0013046300000000 ] - [ -0.0001236300000000, 0.0015338300000000, 0.0050364700000000 ] - [ -0.0001746700000000, 0.0014908400000000, 0.0000776400000000 ] - [ -0.0001746900000000, 0.0014809200000000, -0.0004933100000000 ] - [ -0.0001672300000000, 0.0014847300000000, -0.0000204300000000 ] - [ -0.0020370100000000, -0.0011171400000000, 0.0013129100000000 ] - [ -0.0002219600000000, -0.0016048800000000, 0.0001496400000000 ] - [ 0.0016788300000000, -0.0018437200000000, 0.0013046300000000 ] - [ -0.0001213000000000, -0.0013550700000000, 0.0001613100000000 ] - [ 0.0001746700000000, -0.0014908400000000, 0.0000776400000000 ] - [ 0.0001236300000000, -0.0015338300000000, 0.0050364700000000 ] - [ 0.0001672300000000, -0.0014847300000000, -0.0000204300000000 ] - [ 0.0001746900000000, -0.0014809200000000, -0.0004933100000000 ] - [ 0.0001738000000000, 0.0014906000000000, -0.0001641300000000 ] - [ 0.0001708500000000, 0.0014797400000000, -0.0000566600000000 ] - [ 0.0001710900000000, 0.0014848600000000, -0.0001501600000000 ] - [ 0.0001713400000000, 0.0014831800000000, -0.0000581700000000 ] - [ -0.0001234000000000, 0.0014909300000000, -0.0000167700000000 ] - [ -0.0003216100000000, 0.0013207000000000, -0.0000096900000000 ] - [ -0.0002227000000000, 0.0014760200000000, -0.0000134500000000 ] - [ -0.0000188400000000, 0.0016414900000000, -0.0000026700000000 ] - [ 0.0000464500000000, -0.0000074800000000, -0.0000786000000000 ] - [ 0.0004231000000000, -0.0008338400000000, -0.0001462100000000 ] - [ 0.0000068900000000, -0.0000079000000000, -0.0000158900000000 ] - [ -0.0000672800000000, 0.0000745900000000, 0.0001689000000000 ] - [ 0.0009974300000000, 0.0015044500000000, 0.0004127100000000 ] - [ -0.0000267700000000, -0.0000242500000000, -0.0000371200000000 ] - [ -0.0000593600000000, -0.0000469400000000, 0.0003017500000000 ] - [ -0.0000087100000000, 0.0000270400000000, 0.0000186200000000 ] - [ -0.0000511300000000, 0.0000038600000000, -0.0000823400000000 ] - [ -0.0004306400000000, 0.0008525300000000, -0.0001481200000000 ] - [ -0.0000071300000000, 0.0000069800000000, -0.0000147600000000 ] - [ 0.0000672800000000, -0.0000680300000000, 0.0001634300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0547551000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000218400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001174700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000055300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0184486300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000195500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0194500000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000196100000000 ] - [ -0.0009783100000000, -0.0015288000000000, 0.0004526900000000 ] - [ 0.0000243900000000, 0.0000212000000000, -0.0000322700000000 ] - [ 0.0000620500000000, 0.0000508800000000, 0.0003015000000000 ] - [ 0.0000076600000000, -0.0000271000000000, 0.0000186900000000 ] - [ 0.0004306400000000, -0.0008525300000000, -0.0001481200000000 ] - [ 0.0000511300000000, -0.0000038600000000, -0.0000823400000000 ] - [ -0.0000672800000000, 0.0000680300000000, 0.0001634300000000 ] - [ 0.0000071300000000, -0.0000069800000000, -0.0000147600000000 ] - [ -0.0000243900000000, -0.0000212000000000, -0.0000322700000000 ] - [ 0.0009783100000000, 0.0015288000000000, 0.0004526900000000 ] - [ -0.0000076600000000, 0.0000271000000000, 0.0000186900000000 ] - [ -0.0000620500000000, -0.0000508800000000, 0.0003015000000000 ] - [ -0.0004231000000000, 0.0008338400000000, -0.0001462100000000 ] - [ -0.0000464500000000, 0.0000074800000000, -0.0000786000000000 ] - [ 0.0000672800000000, -0.0000745900000000, 0.0001689000000000 ] - [ -0.0000068900000000, 0.0000079000000000, -0.0000158900000000 ] - [ -0.0000835300000000, -0.0000663100000000, -0.0000031700000000 ] - [ 0.0000835300000000, 0.0000663100000000, -0.0000031700000000 ] - [ 0.0000824300000000, 0.0000641600000000, -0.0000042900000000 ] - [ -0.0000824300000000, -0.0000641600000000, -0.0000042900000000 ] - [ 0.0000022300000000, -0.0000016700000000, -0.0000609900000000 ] - [ -0.0000022300000000, 0.0000016700000000, -0.0000609900000000 ] - [ 0.0000018900000000, -0.0000010900000000, 0.0000380200000000 ] - [ -0.0000018900000000, 0.0000010900000000, 0.0000380200000000 ] - [ 0.0000267700000000, 0.0000242500000000, -0.0000371200000000 ] - [ -0.0009974300000000, -0.0015044500000000, 0.0004127100000000 ] - [ 0.0000087100000000, -0.0000270400000000, 0.0000186200000000 ] - [ 0.0000593600000000, 0.0000469400000000, 0.0003017500000000 ]