# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe32b6da-2490-4d02-a3d3-ab7fc907092c/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 Sr4Zn3F14 / P-62m (189) / materials id 28802](https://mdr.nims.go.jp/datasets/2c6e1339-98b4-4bc8-85f5-552b09e8e180) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.754190340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.377095180000000, 5.849300420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.104122840000000 ] # c points: - symbol: F # 1 coordinates: [ 0.240886770000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.610779040000000, 0.230531510000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.389220960000000, 0.389220960000000, 0.230531510000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.610779040000000, 0.000000000000000, 0.230531510000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.759113230000000, 0.759113230000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.733007640000000, 0.733007640000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.266992360000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.266992360000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.610779040000000, 0.000000000000000, 0.769468490000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.610779040000000, 0.769468490000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.389220960000000, 0.389220960000000, 0.769468490000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.240886770000000, 0.500000000000000 ] mass: 18.998403 - symbol: Zn # 15 coordinates: [ 0.544755390000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.455244610000000, 0.455244610000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.544755390000000, 0.500000000000000 ] mass: 65.380000 - symbol: Sr # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762148570000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237851430000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.148056236152800, 0.085480307999048, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.170960615491861, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140763331733155 ] # c*unit_cell: lattice: - [ 6.754190340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.377095180000000, 5.849300420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.104122840000000 ] # c points: - symbol: F # 1 coordinates: [ 0.240886770000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.610779040000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.389220960000000, 0.389220960000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.610779040000000, 0.000000000000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.759113230000000, 0.759113230000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.733007640000000, 0.733007640000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.266992360000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.266992360000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.610779040000000, 0.000000000000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.610779040000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.389220960000000, 0.389220960000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.240886770000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.544755390000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.455244610000000, 0.455244610000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.544755390000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762148570000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237851430000000 ] mass: 87.620000 reduced_to: 21supercell: lattice: - [ 13.508380680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.754190360000000, 11.698600839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.104122840000000 ] # c points: - symbol: F # 1 coordinates: [ 0.120443385000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.620443385000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.120443385000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.620443385000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.305389520000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.305389520000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.805389520000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.805389520000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.194610480000000, 0.194610480000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.694610480000000, 0.194610480000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.194610480000000, 0.694610480000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.694610480000000, 0.694610480000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.305389520000000, 0.000000000000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.805389520000000, 0.000000000000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.305389520000000, 0.500000000000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.805389520000000, 0.500000000000000, 0.230531510000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.379556615000000, 0.379556615000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.879556615000000, 0.379556615000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.379556615000000, 0.879556615000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.879556615000000, 0.879556615000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.366503820000000, 0.366503820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.866503820000000, 0.366503820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.366503820000000, 0.866503820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.866503820000000, 0.866503820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.133496180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.500000000000000, 0.133496180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.633496180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.633496180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.133496180000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.633496180000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.133496180000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.633496180000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.305389520000000, 0.000000000000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.805389520000000, 0.000000000000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.305389520000000, 0.500000000000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.805389520000000, 0.500000000000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.000000000000000, 0.305389520000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.500000000000000, 0.305389520000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.000000000000000, 0.805389520000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.500000000000000, 0.805389520000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.194610480000000, 0.194610480000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.694610480000000, 0.194610480000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.194610480000000, 0.694610480000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.694610480000000, 0.694610480000000, 0.769468490000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.120443385000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.500000000000000, 0.120443385000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.620443385000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.620443385000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.272377695000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 58 coordinates: [ 0.772377695000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 59 coordinates: [ 0.272377695000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 60 coordinates: [ 0.772377695000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 61 coordinates: [ 0.227622305000000, 0.227622305000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 62 coordinates: [ 0.727622305000000, 0.227622305000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 63 coordinates: [ 0.227622305000000, 0.727622305000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 64 coordinates: [ 0.727622305000000, 0.727622305000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.272377695000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.272377695000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.772377695000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.772377695000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762148570000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.762148570000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.762148570000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762148570000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237851430000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.237851430000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.237851430000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237851430000000 ] mass: 87.620000 reduced_to: 81born_effective_charge:- # 1 (F) - [ -1.488896240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.168309110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.048600760000000 ]- # 2 (F) - [ -1.021661880000000, 0.014612990000000, -0.006082170000000 ] - [ 0.014612990000000, -1.038535510000000, 0.010534640000000 ] - [ -0.000886730000000, 0.001535860000000, -1.370655770000000 ]- # 3 (F) - [ -1.021661881934752, -0.014612991134840, -0.006082180874288 ] - [ -0.014612991099219, -1.038535508065248, -0.010534633742523 ] - [ -0.000886728774533, -0.001535860704492, -1.370655770000000 ]- # 4 (F) - [ -1.322327710000000, -0.001703810000000, 0.000000000000000 ] - [ 0.001703810000000, -1.322327710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.721216120000000 ]- # 5 (F) - [ -1.322327710002355, 0.001703810004080, 0.000000000000000 ] - [ -0.001703809995920, -1.322327709997644, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.721216120000000 ]- # 6 (F) - [ -1.046972323065248, 0.000000001151395, 0.012164350874288 ] - [ 0.000000001082664, -1.013225066934752, -0.000000006257477 ] - [ 0.001773458774533, 0.000000000704492, -1.370655770000000 ]- # 7 (F) - [ -1.248455892500000, -0.138818299848826, 0.000000000000000 ] - [ -0.138818298857518, -1.408749457500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.048600760000000 ]- # 8 (F) - [ -1.227768910000000, -0.101375860000000, 0.000000000000000 ] - [ -0.101375860000000, -1.344827660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.126647570000000 ]- # 9 (F) - [ -1.227768902409505, 0.101375855741182, 0.000000000000000 ] - [ 0.101375855494070, -1.344827667590495, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.126647570000000 ]- # 10 (F) - [ -1.403357042590495, 0.000000004744339, 0.000000000000000 ] - [ 0.000000004020410, -1.169239527409505, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.126647570000000 ]- # 11 (F) - [ -1.046972323065248, 0.000000001151395, -0.012164350874288 ] - [ 0.000000001082664, -1.013225066934752, 0.000000006257477 ] - [ -0.001773458774533, -0.000000000704492, -1.370655770000000 ]- # 12 (F) - [ -1.021661880000000, 0.014612990000000, 0.006082170000000 ] - [ 0.014612990000000, -1.038535510000000, -0.010534640000000 ] - [ 0.000886730000000, -0.001535860000000, -1.370655770000000 ]- # 13 (F) - [ -1.021661881934752, -0.014612991134840, 0.006082180874288 ] - [ -0.014612991099219, -1.038535508065248, 0.010534633742523 ] - [ 0.000886728774533, 0.001535860704492, -1.370655770000000 ]- # 14 (F) - [ -1.248455892500000, 0.138818299026709, 0.000000000000000 ] - [ 0.138818299679635, -1.408749457500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.048600760000000 ]- # 15 (Zn) - [ 2.154407580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.339399330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123830030000000 ]- # 16 (Zn) - [ 2.293151392500000, -0.080103777781282, 0.000000000000000 ] - [ -0.080103777209258, 2.200655517500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123830030000000 ]- # 17 (Zn) - [ 2.293151392500000, 0.080103777306888, 0.000000000000000 ] - [ 0.080103777683652, 2.200655517500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123830030000000 ]- # 18 (Sr) - [ 2.578264540000000, -0.029640910000000, 0.000000000000000 ] - [ 0.029640910000000, 2.578264540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.339217440000000 ]- # 19 (Sr) - [ 2.578264539959020, 0.029640910070980, 0.000000000000000 ] - [ -0.029640909929020, 2.578264540040981, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.339217440000000 ]- # 20 (Sr) - [ 2.386355520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.386355520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.571093430000000 ]- # 21 (Sr) - [ 2.386355520000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.386355520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.571093430000000 ]dielectric_constant: - [ 2.484706210000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.484706210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.457080070000000 ]displacements:- atom: 1 displacement: [ -0.0050000000088190, 0.0086602540327527, 0.0000000000000000 ] forces: - [ 0.0451071200000000, -0.0205239200000000, 0.0000000000000000 ] - [ -0.0008352300000000, -0.0003075200000000, 0.0000000000000000 ] - [ -0.0006784900000000, 0.0011865000000000, 0.0000000000000000 ] - [ 0.0007895600000000, 0.0003352200000000, 0.0000000000000000 ] - [ -0.0008277700000000, 0.0008665700000000, -0.0003221200000000 ] - [ 0.0004728700000000, 0.0001264000000000, -0.0002249100000000 ] - [ 0.0022266700000000, 0.0019152300000000, 0.0046887600000000 ] - [ -0.0005512100000000, 0.0001557300000000, 0.0000597200000000 ] - [ 0.0002871400000000, 0.0030170600000000, -0.0050385800000000 ] - [ -0.0004776100000000, -0.0001579700000000, -0.0000740800000000 ] - [ -0.0008426600000000, 0.0010396700000000, 0.0010908200000000 ] - [ 0.0003329800000000, -0.0002228700000000, 0.0000849500000000 ] - [ 0.0077875400000000, -0.0013914700000000, 0.0000000000000000 ] - [ -0.0015837100000000, 0.0001885200000000, 0.0000000000000000 ] - [ -0.0007755700000000, 0.0007978100000000, 0.0000000000000000 ] - [ 0.0014433400000000, 0.0007142300000000, 0.0000000000000000 ] - [ -0.0007024400000000, 0.0020403400000000, 0.0000000000000000 ] - [ 0.0001427100000000, 0.0001631300000000, 0.0000000000000000 ] - [ -0.0127813200000000, 0.0156061300000000, 0.0000000000000000 ] - [ -0.0002357800000000, -0.0003648900000000, 0.0000000000000000 ] - [ -0.0020079500000000, -0.0018208000000000, 0.0031554700000000 ] - [ -0.0008203100000000, -0.0004573200000000, -0.0000968300000000 ] - [ -0.0000217700000000, 0.0008446100000000, -0.0000873100000000 ] - [ 0.0002758300000000, 0.0004920100000000, 0.0000826000000000 ] - [ 0.0009990400000000, 0.0013038100000000, 0.0000000000000000 ] - [ -0.0003541900000000, 0.0007261500000000, 0.0000000000000000 ] - [ -0.0021737200000000, -0.0005220200000000, 0.0000000000000000 ] - [ 0.0013505000000000, -0.0028633100000000, 0.0000000000000000 ] - [ 0.0007970400000000, 0.0007737000000000, 0.0000000000000000 ] - [ -0.0002408100000000, 0.0006147800000000, 0.0000000000000000 ] - [ -0.0009036600000000, 0.0000405400000000, 0.0000000000000000 ] - [ -0.0001422600000000, -0.0028758300000000, 0.0000000000000000 ] - [ -0.0009922300000000, 0.0006323400000000, 0.0000000000000000 ] - [ -0.0000311300000000, -0.0007517800000000, 0.0000000000000000 ] - [ -0.0001025100000000, 0.0010836300000000, 0.0000000000000000 ] - [ -0.0001961900000000, 0.0002983800000000, 0.0000000000000000 ] - [ 0.0023184600000000, -0.0020309600000000, 0.0000000000000000 ] - [ -0.0008052000000000, -0.0001938200000000, 0.0000000000000000 ] - [ -0.0006661500000000, 0.0010339700000000, 0.0000000000000000 ] - [ 0.0005848900000000, 0.0003089300000000, 0.0000000000000000 ] - [ -0.0020079500000000, -0.0018208000000000, -0.0031554700000000 ] - [ -0.0008203100000000, -0.0004573200000000, 0.0000968300000000 ] - [ -0.0000217700000000, 0.0008446100000000, 0.0000873100000000 ] - [ 0.0002758300000000, 0.0004920100000000, -0.0000826000000000 ] - [ -0.0008277700000000, 0.0008665700000000, 0.0003221200000000 ] - [ 0.0004728700000000, 0.0001264000000000, 0.0002249100000000 ] - [ 0.0022266700000000, 0.0019152300000000, -0.0046887600000000 ] - [ -0.0005512100000000, 0.0001557300000000, -0.0000597200000000 ] - [ 0.0002871400000000, 0.0030170600000000, 0.0050385800000000 ] - [ -0.0004776100000000, -0.0001579700000000, 0.0000740800000000 ] - [ -0.0008426600000000, 0.0010396700000000, -0.0010908200000000 ] - [ 0.0003329800000000, -0.0002228700000000, -0.0000849500000000 ] - [ -0.0087235900000000, 0.0035017700000000, 0.0000000000000000 ] - [ -0.0000884600000000, -0.0010767500000000, 0.0000000000000000 ] - [ -0.0000918800000000, 0.0025871900000000, 0.0000000000000000 ] - [ -0.0001779400000000, 0.0005317700000000, 0.0000000000000000 ] - [ -0.0158109900000000, 0.0076415100000000, 0.0000000000000000 ] - [ 0.0017133000000000, 0.0013452200000000, 0.0000000000000000 ] - [ 0.0005332100000000, -0.0022949600000000, 0.0000000000000000 ] - [ -0.0007876700000000, -0.0012164400000000, 0.0000000000000000 ] - [ -0.0031747400000000, -0.0091615100000000, 0.0000000000000000 ] - [ 0.0009594800000000, -0.0002525900000000, 0.0000000000000000 ] - [ 0.0043180100000000, -0.0034279700000000, 0.0000000000000000 ] - [ -0.0009768900000000, 0.0006797700000000, 0.0000000000000000 ] - [ 0.0024605800000000, -0.0027568300000000, 0.0000000000000000 ] - [ -0.0015428400000000, -0.0000569700000000, 0.0000000000000000 ] - [ -0.0044828800000000, -0.0084387300000000, 0.0000000000000000 ] - [ 0.0011475500000000, -0.0003151600000000, 0.0000000000000000 ] - [ 0.0012465400000000, -0.0027087000000000, 0.0000000000000000 ] - [ -0.0002674500000000, -0.0002305100000000, 0.0000000000000000 ] - [ 0.0004675700000000, 0.0001104100000000, 0.0000000000000000 ] - [ 0.0008509700000000, 0.0007313400000000, 0.0000000000000000 ] - [ -0.0035353500000000, 0.0024617500000000, 0.0000000000000000 ] - [ 0.0017560300000000, -0.0002880100000000, 0.0000000000000000 ] - [ 0.0013873800000000, -0.0012331600000000, 0.0000000000000000 ] - [ -0.0021963300000000, -0.0007071300000000, 0.0000000000000000 ] - [ -0.0059123300000000, 0.0056951000000000, 0.0034603100000000 ] - [ 0.0018353000000000, 0.0008264400000000, 0.0002675900000000 ] - [ 0.0007215700000000, -0.0021158900000000, 0.0002651700000000 ] - [ -0.0007423500000000, -0.0009279000000000, -0.0000573300000000 ] - [ -0.0059123300000000, 0.0056951000000000, -0.0034603100000000 ] - [ 0.0018353000000000, 0.0008264400000000, -0.0002675900000000 ] - [ 0.0007215700000000, -0.0021158900000000, -0.0002651700000000 ] - [ -0.0007423500000000, -0.0009279000000000, 0.0000573300000000 ]- atom: 1 displacement: [ 0.0050000000088190, -0.0086602540327527, 0.0000000000000000 ] forces: - [ -0.0456584100000000, 0.0207447900000000, 0.0000000000000000 ] - [ 0.0010833000000000, 0.0003046100000000, 0.0000000000000000 ] - [ 0.0009283000000000, -0.0011903900000000, 0.0000000000000000 ] - [ -0.0005430800000000, -0.0003399500000000, 0.0000000000000000 ] - [ 0.0007277200000000, -0.0007010900000000, 0.0002818900000000 ] - [ -0.0005704700000000, 0.0000385000000000, 0.0001945600000000 ] - [ -0.0023454300000000, -0.0017516800000000, -0.0047659700000000 ] - [ 0.0004576000000000, 0.0000146800000000, -0.0000953500000000 ] - [ -0.0003792600000000, -0.0031609300000000, 0.0049207300000000 ] - [ 0.0003766700000000, -0.0000162600000000, 0.0000408000000000 ] - [ 0.0007496300000000, -0.0012134900000000, -0.0011352600000000 ] - [ -0.0004322900000000, 0.0000545100000000, -0.0001184000000000 ] - [ -0.0077382600000000, 0.0013407000000000, 0.0000000000000000 ] - [ 0.0015776700000000, -0.0001658200000000, 0.0000000000000000 ] - [ 0.0007881100000000, -0.0007689000000000, 0.0000000000000000 ] - [ -0.0014424200000000, -0.0006821900000000, 0.0000000000000000 ] - [ 0.0007242600000000, -0.0020132400000000, 0.0000000000000000 ] - [ -0.0001247000000000, -0.0001496300000000, 0.0000000000000000 ] - [ 0.0131531200000000, -0.0159188300000000, 0.0000000000000000 ] - [ 0.0002636800000000, 0.0003849100000000, 0.0000000000000000 ] - [ 0.0021949300000000, 0.0018349800000000, -0.0031850800000000 ] - [ 0.0010207800000000, 0.0004526400000000, 0.0000572100000000 ] - [ 0.0002215400000000, -0.0008434900000000, 0.0000505800000000 ] - [ -0.0000849400000000, -0.0004957600000000, -0.0001190500000000 ] - [ -0.0010762200000000, -0.0014564900000000, 0.0000000000000000 ] - [ 0.0002631100000000, -0.0008832500000000, 0.0000000000000000 ] - [ 0.0020993000000000, 0.0003873900000000, 0.0000000000000000 ] - [ -0.0013884800000000, 0.0027423000000000, 0.0000000000000000 ] - [ -0.0008044300000000, -0.0007981800000000, 0.0000000000000000 ] - [ 0.0002216900000000, -0.0006476900000000, 0.0000000000000000 ] - [ 0.0008898700000000, -0.0000597800000000, 0.0000000000000000 ] - [ 0.0001232600000000, 0.0028510600000000, 0.0000000000000000 ] - [ 0.0009824400000000, -0.0006341500000000, 0.0000000000000000 ] - [ 0.0000175700000000, 0.0007717800000000, 0.0000000000000000 ] - [ 0.0000867500000000, -0.0010616800000000, 0.0000000000000000 ] - [ 0.0001869500000000, -0.0002750100000000, 0.0000000000000000 ] - [ -0.0022949700000000, 0.0020301200000000, 0.0000000000000000 ] - [ 0.0008313000000000, 0.0001928700000000, 0.0000000000000000 ] - [ 0.0006937300000000, -0.0010359700000000, 0.0000000000000000 ] - [ -0.0005605000000000, -0.0003115600000000, 0.0000000000000000 ] - [ 0.0021949300000000, 0.0018349800000000, 0.0031850800000000 ] - [ 0.0010207800000000, 0.0004526400000000, -0.0000572100000000 ] - [ 0.0002215400000000, -0.0008434900000000, -0.0000505800000000 ] - [ -0.0000849400000000, -0.0004957600000000, 0.0001190500000000 ] - [ 0.0007277200000000, -0.0007010900000000, -0.0002818900000000 ] - [ -0.0005704700000000, 0.0000385000000000, -0.0001945600000000 ] - [ -0.0023454300000000, -0.0017516800000000, 0.0047659700000000 ] - [ 0.0004576000000000, 0.0000146800000000, 0.0000953500000000 ] - [ -0.0003792600000000, -0.0031609300000000, -0.0049207300000000 ] - [ 0.0003766700000000, -0.0000162600000000, -0.0000408000000000 ] - [ 0.0007496300000000, -0.0012134900000000, 0.0011352600000000 ] - [ -0.0004322900000000, 0.0000545100000000, 0.0001184000000000 ] - [ 0.0084345800000000, -0.0032415700000000, 0.0000000000000000 ] - [ -0.0000437000000000, 0.0012892800000000, 0.0000000000000000 ] - [ -0.0000434500000000, -0.0023790100000000, 0.0000000000000000 ] - [ 0.0000558800000000, -0.0003163000000000, 0.0000000000000000 ] - [ 0.0163102200000000, -0.0075049000000000, 0.0000000000000000 ] - [ -0.0018736700000000, -0.0013493600000000, 0.0000000000000000 ] - [ -0.0006985000000000, 0.0022694200000000, 0.0000000000000000 ] - [ 0.0006320700000000, 0.0011992500000000, 0.0000000000000000 ] - [ 0.0031580400000000, 0.0092432100000000, 0.0000000000000000 ] - [ -0.0009085600000000, 0.0003295200000000, 0.0000000000000000 ] - [ -0.0043046200000000, 0.0035163300000000, 0.0000000000000000 ] - [ 0.0010157500000000, -0.0006224300000000, 0.0000000000000000 ] - [ -0.0023829000000000, 0.0025968300000000, 0.0000000000000000 ] - [ 0.0016179700000000, -0.0000809600000000, 0.0000000000000000 ] - [ 0.0045837300000000, 0.0082396900000000, 0.0000000000000000 ] - [ -0.0010889900000000, 0.0001609600000000, 0.0000000000000000 ] - [ -0.0012404700000000, 0.0027048800000000, 0.0000000000000000 ] - [ 0.0002717000000000, 0.0002325700000000, 0.0000000000000000 ] - [ -0.0004627500000000, -0.0001368600000000, 0.0000000000000000 ] - [ -0.0008555400000000, -0.0007355200000000, 0.0000000000000000 ] - [ 0.0035242700000000, -0.0024417600000000, 0.0000000000000000 ] - [ -0.0017553400000000, 0.0002939500000000, 0.0000000000000000 ] - [ -0.0013929400000000, 0.0012261700000000, 0.0000000000000000 ] - [ 0.0022022700000000, 0.0007022500000000, 0.0000000000000000 ] - [ 0.0058474200000000, -0.0057104500000000, -0.0033174500000000 ] - [ -0.0018264300000000, -0.0008282900000000, -0.0002167300000000 ] - [ -0.0007156700000000, 0.0021211700000000, -0.0002158400000000 ] - [ 0.0007391700000000, 0.0009281900000000, 0.0001095300000000 ] - [ 0.0058474200000000, -0.0057104500000000, 0.0033174500000000 ] - [ -0.0018264300000000, -0.0008282900000000, 0.0002167300000000 ] - [ -0.0007156700000000, 0.0021211700000000, 0.0002158400000000 ] - [ 0.0007391700000000, 0.0009281900000000, -0.0001095300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007084800000000, 0.0000000000000000, -0.0412893100000000 ] - [ 0.0001161800000000, 0.0000000000000000, -0.0001600700000000 ] - [ 0.0001225200000000, 0.0000013500000000, -0.0000238900000000 ] - [ 0.0001225200000000, -0.0000013500000000, -0.0000238900000000 ] - [ -0.0000117100000000, 0.0000548400000000, -0.0000184600000000 ] - [ -0.0000914700000000, 0.0000512400000000, -0.0000523500000000 ] - [ 0.0003021800000000, 0.0040167200000000, 0.0018737600000000 ] - [ -0.0000519900000000, 0.0001187300000000, -0.0000166900000000 ] - [ 0.0003021800000000, -0.0040167200000000, 0.0018737600000000 ] - [ -0.0000519900000000, -0.0001187300000000, -0.0000166900000000 ] - [ -0.0000914700000000, -0.0000512400000000, -0.0000523500000000 ] - [ -0.0000117100000000, -0.0000548400000000, -0.0000184600000000 ] - [ -0.0000227700000000, -0.0000462300000000, -0.0026127000000000 ] - [ 0.0000044900000000, 0.0000053000000000, -0.0001079900000000 ] - [ 0.0000078400000000, 0.0000026500000000, -0.0000210700000000 ] - [ 0.0000098100000000, 0.0000001500000000, -0.0003537300000000 ] - [ 0.0000098100000000, -0.0000001500000000, -0.0003537300000000 ] - [ 0.0000078400000000, -0.0000026500000000, -0.0000210700000000 ] - [ -0.0000227700000000, 0.0000462300000000, -0.0026127000000000 ] - [ 0.0000044900000000, -0.0000053000000000, -0.0001079900000000 ] - [ -0.0028455100000000, 0.0000000000000000, 0.0019040200000000 ] - [ 0.0013796000000000, 0.0000000000000000, -0.0002259600000000 ] - [ 0.0001167200000000, -0.0000496700000000, -0.0000193300000000 ] - [ 0.0001167200000000, 0.0000496700000000, -0.0000193300000000 ] - [ -0.0000503700000000, -0.0000927100000000, -0.0002221300000000 ] - [ -0.0000536900000000, -0.0000890300000000, -0.0000211000000000 ] - [ -0.0000560300000000, -0.0000879300000000, -0.0002221800000000 ] - [ -0.0000325800000000, -0.0000858200000000, -0.0026515800000000 ] - [ -0.0000052900000000, -0.0000109400000000, 0.0003588800000000 ] - [ -0.0000075100000000, -0.0000101700000000, 0.0000210600000000 ] - [ -0.0000072900000000, -0.0000121200000000, 0.0003030600000000 ] - [ -0.0000110200000000, -0.0000303200000000, 0.0029892900000000 ] - [ -0.0000110200000000, 0.0000303200000000, 0.0029892900000000 ] - [ -0.0000072900000000, 0.0000121200000000, 0.0003030600000000 ] - [ -0.0000052900000000, 0.0000109400000000, 0.0003588800000000 ] - [ -0.0000075100000000, 0.0000101700000000, 0.0000210600000000 ] - [ 0.0000239300000000, 0.0000000000000000, 0.0050820100000000 ] - [ 0.0000096500000000, 0.0000000000000000, 0.0001894400000000 ] - [ 0.0000129500000000, 0.0000016400000000, 0.0000158200000000 ] - [ 0.0000129500000000, -0.0000016400000000, 0.0000158200000000 ] - [ 0.0030581300000000, 0.0000000000000000, 0.0019124100000000 ] - [ -0.0012068400000000, 0.0000000000000000, -0.0001972300000000 ] - [ 0.0000803900000000, 0.0000509500000000, 0.0000127200000000 ] - [ 0.0000803900000000, -0.0000509500000000, 0.0000127200000000 ] - [ -0.0000861600000000, 0.0001193600000000, 0.0000143700000000 ] - [ -0.0000065900000000, 0.0001144500000000, -0.0000246200000000 ] - [ -0.0003967800000000, -0.0038944400000000, 0.0018986500000000 ] - [ -0.0000493200000000, 0.0000505800000000, 0.0000098800000000 ] - [ -0.0003967800000000, 0.0038944400000000, 0.0018986500000000 ] - [ -0.0000493200000000, -0.0000505800000000, 0.0000098800000000 ] - [ -0.0000065900000000, -0.0001144500000000, -0.0000246200000000 ] - [ -0.0000861600000000, -0.0001193600000000, 0.0000143700000000 ] - [ -0.0000325800000000, 0.0000858200000000, -0.0026515800000000 ] - [ -0.0000560300000000, 0.0000879300000000, -0.0002221800000000 ] - [ -0.0000503700000000, 0.0000927100000000, -0.0002221300000000 ] - [ -0.0000536900000000, 0.0000890300000000, -0.0000211000000000 ] - [ -0.0001367200000000, 0.0000000000000000, 0.0056071700000000 ] - [ -0.0000739600000000, 0.0000000000000000, 0.0010224700000000 ] - [ -0.0000789500000000, -0.0000009200000000, 0.0000948100000000 ] - [ -0.0000789500000000, 0.0000009200000000, 0.0000948100000000 ] - [ 0.0000135200000000, 0.0000817000000000, 0.0049483200000000 ] - [ 0.0000311900000000, 0.0000540300000000, 0.0000595600000000 ] - [ 0.0000368600000000, 0.0000447100000000, 0.0001546900000000 ] - [ 0.0000254900000000, 0.0000562700000000, 0.0002241800000000 ] - [ 0.0000254900000000, -0.0000562700000000, 0.0002241800000000 ] - [ 0.0000368600000000, -0.0000447100000000, 0.0001546900000000 ] - [ 0.0000135200000000, -0.0000817000000000, 0.0049483200000000 ] - [ 0.0000311900000000, -0.0000540300000000, 0.0000595600000000 ] - [ -0.0000020600000000, -0.0000082700000000, -0.0010176100000000 ] - [ 0.0000027100000000, 0.0000009200000000, -0.0000631400000000 ] - [ -0.0000124800000000, 0.0000067600000000, -0.0027115400000000 ] - [ 0.0000094600000000, 0.0000056900000000, -0.0003701900000000 ] - [ -0.0000124800000000, -0.0000067600000000, -0.0027115400000000 ] - [ 0.0000094600000000, -0.0000056900000000, -0.0003701900000000 ] - [ 0.0000027100000000, -0.0000009200000000, -0.0000631400000000 ] - [ -0.0000020600000000, 0.0000082700000000, -0.0010176100000000 ] - [ -0.0075862000000000, 0.0000000000000000, 0.0109170200000000 ] - [ -0.0005400900000000, 0.0000000000000000, 0.0000382700000000 ] - [ -0.0000331000000000, 0.0000659500000000, 0.0000234700000000 ] - [ -0.0000331000000000, -0.0000659500000000, 0.0000234700000000 ] - [ 0.0070470700000000, 0.0000000000000000, 0.0103358400000000 ] - [ 0.0005570500000000, 0.0000000000000000, -0.0000182700000000 ] - [ 0.0000356400000000, -0.0000722200000000, -0.0000311100000000 ] - [ 0.0000356400000000, 0.0000722200000000, -0.0000311100000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005180600000000, -0.0006722400000000, 0.0000350300000000 ] - [ 0.0004016800000000, 0.0007625600000000, -0.0000446700000000 ] - [ -0.0024996800000000, 0.0011075000000000, 0.0003387200000000 ] - [ 0.0010567100000000, -0.0000459600000000, -0.0000036700000000 ] - [ -0.0289513700000000, 0.0035588300000000, -0.0073047600000000 ] - [ 0.0008445400000000, 0.0000778500000000, -0.0000158500000000 ] - [ 0.0000805300000000, -0.0004417800000000, -0.0000183300000000 ] - [ -0.0000009000000000, 0.0005624400000000, -0.0000355700000000 ] - [ 0.0017192500000000, -0.0013509900000000, 0.0001818800000000 ] - [ 0.0017066200000000, 0.0007827200000000, -0.0003002000000000 ] - [ -0.0007762700000000, -0.0004811800000000, -0.0000446400000000 ] - [ 0.0001712100000000, 0.0000077100000000, -0.0000217300000000 ] - [ 0.0010423200000000, -0.0002896300000000, 0.0000484700000000 ] - [ 0.0001288200000000, 0.0034353200000000, -0.0031828700000000 ] - [ -0.0002908100000000, 0.0007948400000000, 0.0000159300000000 ] - [ 0.0003476200000000, -0.0004674100000000, -0.0000171900000000 ] - [ 0.0058963400000000, 0.0018523000000000, 0.0053682700000000 ] - [ 0.0012652800000000, -0.0000899800000000, -0.0000657100000000 ] - [ 0.0000377200000000, -0.0003744200000000, -0.0000196200000000 ] - [ -0.0000444200000000, 0.0004247700000000, -0.0000019600000000 ] - [ 0.0005040200000000, -0.0001992800000000, -0.0000244200000000 ] - [ -0.0008522800000000, 0.0006958200000000, -0.0001104200000000 ] - [ 0.0009974200000000, 0.0017648700000000, 0.0001868900000000 ] - [ 0.0009953900000000, -0.0005442600000000, -0.0001112200000000 ] - [ 0.0013312500000000, 0.0003730400000000, 0.0000482000000000 ] - [ 0.0024568100000000, -0.0017790000000000, -0.0035786200000000 ] - [ 0.0001112200000000, 0.0002333300000000, -0.0000293500000000 ] - [ -0.0003561400000000, -0.0005896600000000, 0.0000087300000000 ] - [ 0.0019353000000000, 0.0004136100000000, 0.0000449000000000 ] - [ 0.0043827800000000, -0.0024301700000000, 0.0049265900000000 ] - [ 0.0001007700000000, 0.0003403800000000, 0.0000361500000000 ] - [ -0.0002989500000000, -0.0005227700000000, -0.0000132100000000 ] - [ -0.0010418500000000, -0.0038213500000000, -0.0026376000000000 ] - [ 0.0008334800000000, 0.0002045400000000, 0.0000641900000000 ] - [ 0.0002023800000000, -0.0010813500000000, 0.0007243500000000 ] - [ 0.0002952600000000, 0.0005614700000000, -0.0000445500000000 ] - [ 0.0003853700000000, -0.0006141600000000, -0.0000484000000000 ] - [ 0.0005747800000000, 0.0011206300000000, -0.0000238400000000 ] - [ -0.0029402100000000, 0.0019896100000000, -0.0009196400000000 ] - [ 0.0009131300000000, -0.0001368700000000, 0.0000045000000000 ] - [ 0.0004787500000000, -0.0001850500000000, 0.0000229900000000 ] - [ -0.0008995400000000, 0.0006816000000000, 0.0002002300000000 ] - [ 0.0003855500000000, 0.0014292500000000, -0.0002119200000000 ] - [ 0.0006601900000000, -0.0005622500000000, 0.0000950100000000 ] - [ -0.0027720100000000, -0.0003705000000000, -0.0004759700000000 ] - [ 0.0007944800000000, 0.0000861400000000, 0.0000138200000000 ] - [ 0.0000657500000000, -0.0004179800000000, 0.0000185700000000 ] - [ 0.0000096200000000, 0.0005396900000000, 0.0000334800000000 ] - [ 0.0007789400000000, -0.0012023100000000, -0.0002025100000000 ] - [ 0.0007786400000000, 0.0002837000000000, 0.0002151600000000 ] - [ -0.0004782800000000, -0.0000983900000000, 0.0000084600000000 ] - [ 0.0001639000000000, 0.0000037600000000, 0.0000205900000000 ] - [ -0.0006092200000000, -0.0026168000000000, 0.0014712400000000 ] - [ 0.0007318100000000, 0.0002483200000000, -0.0000549800000000 ] - [ 0.0000029000000000, -0.0009173100000000, -0.0006483600000000 ] - [ 0.0002741700000000, 0.0006886700000000, 0.0000322800000000 ] - [ -0.0008674700000000, 0.0005545700000000, -0.0000075400000000 ] - [ 0.0012017900000000, -0.0015933100000000, 0.0000855800000000 ] - [ 0.0000539400000000, -0.0033989000000000, -0.0008933700000000 ] - [ -0.0016043600000000, 0.0009123800000000, 0.0001810100000000 ] - [ -0.0027353500000000, 0.0015292000000000, -0.0006905800000000 ] - [ -0.0023753000000000, -0.0010424300000000, 0.0013238900000000 ] - [ 0.0006574800000000, -0.0001450600000000, 0.0001899400000000 ] - [ -0.0002358200000000, 0.0001128700000000, 0.0000015700000000 ] - [ 0.0079283300000000, -0.0009465600000000, 0.0065186300000000 ] - [ -0.0018146000000000, -0.0001623000000000, 0.0000158000000000 ] - [ -0.0001848100000000, 0.0009960500000000, 0.0000312000000000 ] - [ -0.0001214700000000, -0.0010653900000000, -0.0000014400000000 ] - [ 0.0032478800000000, -0.0004953700000000, 0.0005385500000000 ] - [ -0.0028912800000000, 0.0001385200000000, -0.0002633600000000 ] - [ -0.0000888100000000, 0.0008343700000000, -0.0000663700000000 ] - [ 0.0001948300000000, -0.0009244500000000, -0.0000076600000000 ] - [ -0.0020769200000000, 0.0006742300000000, 0.0001355200000000 ] - [ 0.0049651700000000, -0.0018077800000000, -0.0006688900000000 ] - [ 0.0005079300000000, -0.0016596600000000, 0.0000790000000000 ] - [ -0.0007798800000000, 0.0009182200000000, -0.0000623100000000 ] - [ 0.0004186400000000, 0.0016369500000000, 0.0000959300000000 ] - [ -0.0008533300000000, -0.0007854100000000, -0.0000440400000000 ] - [ 0.0024805500000000, 0.0015118300000000, -0.0003204300000000 ] - [ -0.0015247900000000, -0.0006599300000000, 0.0001013000000000 ] - [ 0.0003136800000000, 0.0025003800000000, -0.0000902000000000 ] - [ -0.0009657700000000, -0.0009860000000000, 0.0000355100000000 ] - [ 0.0053027000000000, 0.0013058200000000, -0.0000744700000000 ] - [ -0.0017017700000000, -0.0006750700000000, -0.0000956400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002764000000000, 0.0006701200000000, -0.0000395700000000 ] - [ -0.0001493500000000, -0.0007619400000000, 0.0000402000000000 ] - [ 0.0027396100000000, -0.0011473300000000, -0.0003600700000000 ] - [ -0.0008134300000000, 0.0000439800000000, -0.0000011200000000 ] - [ 0.0288685900000000, -0.0035535100000000, 0.0078038100000000 ] - [ -0.0009427800000000, 0.0000904900000000, -0.0000309800000000 ] - [ -0.0001810600000000, 0.0006127900000000, -0.0000264900000000 ] - [ -0.0000950100000000, -0.0003939500000000, -0.0000127700000000 ] - [ -0.0018039100000000, 0.0011694300000000, -0.0002188200000000 ] - [ -0.0018158100000000, -0.0009644100000000, 0.0002618500000000 ] - [ 0.0006814500000000, 0.0003098000000000, -0.0000016500000000 ] - [ -0.0002719900000000, -0.0001771800000000, -0.0000259200000000 ] - [ -0.0010340400000000, 0.0003170400000000, -0.0000499600000000 ] - [ -0.0000650000000000, -0.0033857100000000, 0.0031942700000000 ] - [ 0.0002971000000000, -0.0007683200000000, -0.0000173700000000 ] - [ -0.0003432300000000, 0.0004983300000000, 0.0000154600000000 ] - [ -0.0058677300000000, -0.0018293700000000, -0.0052861600000000 ] - [ -0.0012445100000000, 0.0001058800000000, 0.0000643000000000 ] - [ -0.0000179000000000, 0.0003943800000000, 0.0000181200000000 ] - [ 0.0000641200000000, -0.0004032100000000, -0.0000002400000000 ] - [ -0.0003084100000000, 0.0001989900000000, -0.0000247900000000 ] - [ 0.0010478000000000, -0.0006889200000000, 0.0000643600000000 ] - [ -0.0007983200000000, -0.0017533400000000, -0.0002285200000000 ] - [ -0.0008013500000000, 0.0005448300000000, 0.0000609200000000 ] - [ -0.0014190400000000, -0.0005242500000000, -0.0000490000000000 ] - [ -0.0025542300000000, 0.0016394200000000, 0.0036224200000000 ] - [ -0.0001942200000000, -0.0003826300000000, 0.0000284400000000 ] - [ 0.0002683700000000, 0.0004443700000000, -0.0000099800000000 ] - [ -0.0019386700000000, -0.0004377900000000, -0.0000451700000000 ] - [ -0.0044560900000000, 0.0024366000000000, -0.0050077000000000 ] - [ -0.0001148800000000, -0.0003669500000000, -0.0000377500000000 ] - [ 0.0002811100000000, 0.0004984200000000, 0.0000120700000000 ] - [ 0.0010072400000000, 0.0038291900000000, 0.0026297000000000 ] - [ -0.0008461400000000, -0.0001848600000000, -0.0000660900000000 ] - [ -0.0002153000000000, 0.0011023700000000, -0.0007267900000000 ] - [ -0.0003072600000000, -0.0005373700000000, 0.0000429000000000 ] - [ -0.0003634100000000, 0.0006128300000000, 0.0000467000000000 ] - [ -0.0005471000000000, -0.0011220100000000, 0.0000225300000000 ] - [ 0.0029506300000000, -0.0020089400000000, 0.0009337100000000 ] - [ -0.0008894900000000, 0.0001370800000000, -0.0000057800000000 ] - [ -0.0002827200000000, 0.0001847700000000, 0.0000239800000000 ] - [ 0.0010961100000000, -0.0006825900000000, -0.0001585800000000 ] - [ -0.0001892300000000, -0.0014188100000000, 0.0002490400000000 ] - [ -0.0004669800000000, 0.0005629000000000, -0.0000475000000000 ] - [ 0.0026653000000000, 0.0005394400000000, 0.0005226500000000 ] - [ -0.0008928700000000, 0.0000823100000000, 0.0000312900000000 ] - [ -0.0001662400000000, 0.0005894000000000, 0.0000241200000000 ] - [ -0.0001059300000000, -0.0003708800000000, 0.0000126700000000 ] - [ -0.0008756500000000, 0.0010220900000000, 0.0002360900000000 ] - [ -0.0008746100000000, -0.0004595000000000, -0.0001773600000000 ] - [ 0.0003814500000000, -0.0000754700000000, 0.0000351100000000 ] - [ -0.0002647600000000, -0.0001737600000000, 0.0000245600000000 ] - [ 0.0004598300000000, 0.0028475900000000, -0.0014804200000000 ] - [ -0.0008552400000000, -0.0000371700000000, 0.0000505700000000 ] - [ -0.0001273400000000, 0.0011305300000000, 0.0006446500000000 ] - [ -0.0004000300000000, -0.0004741800000000, -0.0000369000000000 ] - [ 0.0007058900000000, -0.0005701600000000, 0.0000138500000000 ] - [ -0.0013650800000000, 0.0015556800000000, -0.0000751000000000 ] - [ -0.0001968500000000, 0.0033747600000000, 0.0008962400000000 ] - [ 0.0014419900000000, -0.0009322600000000, -0.0001747800000000 ] - [ 0.0027799200000000, -0.0014522100000000, 0.0006829200000000 ] - [ 0.0024066600000000, 0.0011286700000000, -0.0013375800000000 ] - [ -0.0006155800000000, 0.0002251000000000, -0.0001918200000000 ] - [ 0.0002794200000000, -0.0000433100000000, -0.0000019900000000 ] - [ -0.0079367400000000, 0.0008165800000000, -0.0067167600000000 ] - [ 0.0018763000000000, 0.0000137500000000, -0.0000096700000000 ] - [ 0.0002495900000000, -0.0011460300000000, -0.0000249100000000 ] - [ 0.0001853300000000, 0.0009119600000000, 0.0000080000000000 ] - [ -0.0029790800000000, 0.0005362800000000, -0.0007562600000000 ] - [ 0.0028957700000000, -0.0001383700000000, 0.0002643600000000 ] - [ 0.0000874900000000, -0.0008340600000000, 0.0000656300000000 ] - [ -0.0001972600000000, 0.0009183300000000, 0.0000054900000000 ] - [ 0.0020702800000000, -0.0006693700000000, -0.0001349900000000 ] - [ -0.0050408400000000, 0.0017233400000000, 0.0005760400000000 ] - [ -0.0005028800000000, 0.0016553300000000, -0.0000792800000000 ] - [ 0.0007792000000000, -0.0009232700000000, 0.0000611500000000 ] - [ -0.0004092800000000, -0.0016369600000000, -0.0000409600000000 ] - [ 0.0008514900000000, 0.0007891200000000, 0.0000956900000000 ] - [ -0.0024956000000000, -0.0015065100000000, 0.0003787900000000 ] - [ 0.0015223300000000, 0.0006572500000000, -0.0000478300000000 ] - [ -0.0003005900000000, -0.0024967100000000, 0.0000330000000000 ] - [ 0.0009651200000000, 0.0009922700000000, -0.0000895300000000 ] - [ -0.0053876200000000, -0.0011527200000000, 0.0000161400000000 ] - [ 0.0016995600000000, 0.0006725100000000, 0.0000411000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002989700000000, -0.0002367100000000, -0.0000048300000000 ] - [ -0.0008051300000000, -0.0007669500000000, -0.0000414500000000 ] - [ 0.0003524700000000, 0.0056244100000000, 0.0018788600000000 ] - [ 0.0000796200000000, 0.0000761600000000, -0.0000056600000000 ] - [ -0.0079220900000000, 0.0137214700000000, -0.0907890100000000 ] - [ -0.0000463400000000, 0.0001056800000000, -0.0003064900000000 ] - [ -0.0000514500000000, 0.0000891100000000, -0.0001209400000000 ] - [ -0.0000683500000000, 0.0000929700000000, -0.0003064900000000 ] - [ -0.0003436000000000, -0.0000213800000000, -0.0017209800000000 ] - [ 0.0001507500000000, -0.0000777900000000, -0.0017213500000000 ] - [ -0.0000787000000000, -0.0002108300000000, -0.0005903400000000 ] - [ -0.0000522200000000, -0.0000945500000000, -0.0001313300000000 ] - [ 0.0000381800000000, -0.0000748800000000, -0.0000084300000000 ] - [ -0.0089860900000000, -0.0096590100000000, 0.0044224700000000 ] - [ 0.0003643400000000, 0.0004252800000000, -0.0000157200000000 ] - [ -0.0000084800000000, -0.0000144900000000, -0.0000045200000000 ] - [ 0.0128580000000000, 0.0029526800000000, 0.0044224700000000 ] - [ -0.0005504700000000, -0.0001028800000000, -0.0000157200000000 ] - [ 0.0000167900000000, 0.0000001000000000, -0.0000045200000000 ] - [ 0.0000457600000000, -0.0000705000000000, -0.0000084300000000 ] - [ 0.0001079900000000, -0.0000020500000000, -0.0001313300000000 ] - [ 0.0001903200000000, 0.0002868800000000, -0.0017209800000000 ] - [ -0.0000080100000000, -0.0001694500000000, -0.0017213500000000 ] - [ 0.0002219300000000, -0.0000372600000000, -0.0005903400000000 ] - [ 0.0010667600000000, 0.0003137900000000, -0.0000414500000000 ] - [ -0.0050471200000000, 0.0025069600000000, 0.0018788600000000 ] - [ -0.0001057600000000, -0.0000308700000000, -0.0000056600000000 ] - [ 0.0000555100000000, -0.0003772700000000, -0.0000048300000000 ] - [ -0.0015838900000000, -0.0003300900000000, -0.0001384900000000 ] - [ 0.0054607700000000, -0.0023288400000000, 0.0026942700000000 ] - [ 0.0000594000000000, -0.0000897200000000, 0.0000019300000000 ] - [ -0.0000679600000000, 0.0001404300000000, 0.0000096700000000 ] - [ -0.0033694000000000, 0.0058359700000000, 0.0028128800000000 ] - [ 0.0000291200000000, 0.0000962000000000, 0.0000004000000000 ] - [ 0.0000919300000000, -0.0001592300000000, -0.0000470900000000 ] - [ -0.0000978700000000, 0.0000228800000000, 0.0000004000000000 ] - [ -0.0000876300000000, 0.0001290700000000, 0.0000096700000000 ] - [ 0.0010778100000000, 0.0012066400000000, -0.0001384900000000 ] - [ -0.0007135500000000, -0.0058935800000000, 0.0026942700000000 ] - [ 0.0000480100000000, -0.0000963000000000, 0.0000019300000000 ] - [ 0.0001077200000000, -0.0000017900000000, 0.0001268200000000 ] - [ 0.0000818100000000, 0.0002457300000000, 0.0018390500000000 ] - [ 0.0000690800000000, -0.0002298300000000, 0.0018392700000000 ] - [ 0.0001685200000000, -0.0000485800000000, 0.0006528200000000 ] - [ 0.0004530600000000, -0.0007847200000000, 0.0055290000000000 ] - [ -0.0000453400000000, 0.0001036000000000, 0.0002951800000000 ] - [ -0.0000523300000000, 0.0000906400000000, 0.0001099100000000 ] - [ -0.0000670500000000, 0.0000910700000000, 0.0002951800000000 ] - [ -0.0002537100000000, 0.0000520200000000, 0.0018390500000000 ] - [ 0.0001645000000000, -0.0001747400000000, 0.0018392700000000 ] - [ -0.0000421900000000, -0.0001702300000000, 0.0006528200000000 ] - [ -0.0000523100000000, -0.0000941800000000, 0.0001268200000000 ] - [ 0.0031260800000000, -0.0054145300000000, 0.0019075600000000 ] - [ -0.0001290700000000, 0.0000271900000000, -0.0000065900000000 ] - [ -0.0001364000000000, 0.0002362400000000, -0.0002194500000000 ] - [ 0.0000409900000000, 0.0001253700000000, -0.0000065900000000 ] - [ -0.0001532900000000, 0.0000509500000000, 0.0000022100000000 ] - [ -0.0002822300000000, 0.0032593900000000, 0.0000877300000000 ] - [ -0.0021607500000000, -0.0029428800000000, -0.0000406800000000 ] - [ 0.0005980700000000, -0.0005704700000000, 0.0000429700000000 ] - [ -0.0026816000000000, 0.0018741100000000, 0.0000877300000000 ] - [ 0.0036289800000000, 0.0003998200000000, -0.0000406800000000 ] - [ 0.0001950000000000, -0.0008031800000000, 0.0000429700000000 ] - [ 0.0000325200000000, 0.0001582300000000, 0.0000022100000000 ] - [ 0.0044987000000000, -0.0077919800000000, 0.0587529300000000 ] - [ 0.0000661100000000, 0.0000023100000000, 0.0000054200000000 ] - [ 0.0000507400000000, -0.0000878900000000, 0.0000055600000000 ] - [ -0.0000350500000000, -0.0000561000000000, 0.0000054200000000 ] - [ 0.0041218300000000, 0.0008076900000000, 0.0008973500000000 ] - [ -0.0011715000000000, -0.0001251900000000, -0.0000059300000000 ] - [ 0.0000004700000000, 0.0001014200000000, -0.0000135800000000 ] - [ 0.0001150300000000, -0.0003395600000000, -0.0000114500000000 ] - [ 0.0002365500000000, -0.0002694000000000, -0.0000114500000000 ] - [ -0.0027603900000000, -0.0031657700000000, 0.0008973500000000 ] - [ 0.0006941700000000, 0.0009519600000000, -0.0000059300000000 ] - [ -0.0000880700000000, 0.0000503100000000, -0.0000135800000000 ] - [ 0.0000614600000000, -0.0001064600000000, -0.0019868400000000 ] - [ -0.0000563000000000, 0.0000067300000000, -0.0005074600000000 ] - [ -0.0001862900000000, 0.0003226600000000, -0.0041648500000000 ] - [ 0.0000223200000000, 0.0000521200000000, -0.0005074600000000 ] - [ 0.0001811700000000, -0.0003137900000000, 0.0020300600000000 ] - [ -0.0000552700000000, 0.0000071300000000, 0.0004963600000000 ] - [ -0.0009475100000000, 0.0016411300000000, 0.0061452400000000 ] - [ 0.0000214600000000, 0.0000514300000000, 0.0004963600000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000949500000000, 0.0002319200000000, -0.0000012000000000 ] - [ 0.0010021000000000, 0.0007616500000000, 0.0000350800000000 ] - [ -0.0001478300000000, -0.0055749600000000, -0.0018937400000000 ] - [ 0.0001263100000000, -0.0000772700000000, 0.0000004200000000 ] - [ 0.0072272300000000, -0.0125179300000000, 0.0871181100000000 ] - [ -0.0000503700000000, 0.0000643800000000, 0.0002578300000000 ] - [ -0.0000456600000000, 0.0000790900000000, 0.0000743800000000 ] - [ -0.0000305800000000, 0.0000758100000000, 0.0002578300000000 ] - [ 0.0002379100000000, -0.0001498000000000, 0.0016703800000000 ] - [ -0.0002436500000000, -0.0000874300000000, 0.0016732100000000 ] - [ -0.0000249900000000, 0.0000341900000000, 0.0005401000000000 ] - [ -0.0000444400000000, -0.0000765700000000, 0.0000800000000000 ] - [ -0.0000465300000000, 0.0000841100000000, 0.0000040300000000 ] - [ 0.0088629500000000, 0.0095479000000000, -0.0044031700000000 ] - [ -0.0003747000000000, -0.0004152000000000, 0.0000108600000000 ] - [ 0.0000025500000000, 0.0000242600000000, 0.0000005900000000 ] - [ -0.0127002000000000, -0.0029015900000000, -0.0044031700000000 ] - [ 0.0005469200000000, 0.0001169000000000, 0.0000108600000000 ] - [ -0.0000222900000000, 0.0000099300000000, 0.0000005900000000 ] - [ -0.0000495800000000, 0.0000823500000000, 0.0000040300000000 ] - [ 0.0000885300000000, 0.0000002000000000, 0.0000800000000000 ] - [ 0.0000107800000000, -0.0002809400000000, 0.0016703800000000 ] - [ 0.0001975500000000, 0.0001672900000000, 0.0016732100000000 ] - [ -0.0000171200000000, 0.0000387400000000, 0.0005401000000000 ] - [ -0.0011606600000000, -0.0004870200000000, 0.0000350800000000 ] - [ 0.0049019800000000, -0.0026594500000000, -0.0018937400000000 ] - [ 0.0000037600000000, -0.0001480200000000, 0.0000004200000000 ] - [ -0.0001533800000000, 0.0001981900000000, -0.0000012000000000 ] - [ 0.0015860900000000, 0.0003101600000000, 0.0001380700000000 ] - [ -0.0055256900000000, 0.0023271000000000, -0.0026900300000000 ] - [ -0.0000742500000000, 0.0000649600000000, -0.0000046500000000 ] - [ 0.0000563400000000, -0.0001660500000000, -0.0000116300000000 ] - [ 0.0033867800000000, -0.0058660700000000, -0.0028099700000000 ] - [ -0.0000410700000000, -0.0000756100000000, -0.0000029600000000 ] - [ -0.0001002000000000, 0.0001735500000000, 0.0000549600000000 ] - [ 0.0000860200000000, -0.0000022400000000, -0.0000029600000000 ] - [ 0.0001156400000000, -0.0001318200000000, -0.0000116300000000 ] - [ -0.0010616500000000, -0.0012185100000000, 0.0001380700000000 ] - [ 0.0007475200000000, 0.0059489300000000, -0.0026900300000000 ] - [ -0.0000191300000000, 0.0000967900000000, -0.0000046500000000 ] - [ 0.0000890800000000, -0.0000000800000000, -0.0000820500000000 ] - [ 0.0001180000000000, -0.0002502000000000, -0.0017956800000000 ] - [ 0.0001288300000000, 0.0002349700000000, -0.0017987100000000 ] - [ 0.0000290500000000, 0.0000503700000000, -0.0006096500000000 ] - [ -0.0005332400000000, 0.0009236000000000, -0.0055754300000000 ] - [ -0.0000516500000000, 0.0000666000000000, -0.0002526800000000 ] - [ -0.0000446500000000, 0.0000773300000000, -0.0000698000000000 ] - [ -0.0000318500000000, 0.0000780300000000, -0.0002526800000000 ] - [ 0.0001576800000000, -0.0002272900000000, -0.0017956800000000 ] - [ -0.0002679100000000, 0.0000059100000000, -0.0017987100000000 ] - [ -0.0000581400000000, 0.0000000300000000, -0.0006096500000000 ] - [ -0.0000444700000000, -0.0000771800000000, -0.0000820500000000 ] - [ -0.0032222100000000, 0.0055810300000000, -0.0019096100000000 ] - [ 0.0000077200000000, 0.0001834000000000, -0.0000008000000000 ] - [ 0.0000161600000000, -0.0000279900000000, 0.0002030600000000 ] - [ -0.0001626900000000, 0.0000850200000000, -0.0000008000000000 ] - [ 0.0000318000000000, -0.0000578700000000, -0.0000007700000000 ] - [ 0.0001551300000000, -0.0032639100000000, -0.0000772900000000 ] - [ 0.0020462400000000, 0.0029284600000000, 0.0000573200000000 ] - [ -0.0007225600000000, 0.0005587700000000, -0.0000382400000000 ] - [ 0.0027490600000000, -0.0017663000000000, -0.0000772900000000 ] - [ -0.0035592400000000, -0.0003078600000000, 0.0000573200000000 ] - [ -0.0001226300000000, 0.0009051400000000, -0.0000382400000000 ] - [ 0.0000342100000000, -0.0000564800000000, -0.0000007700000000 ] - [ -0.0039175000000000, 0.0067853100000000, -0.0545529700000000 ] - [ 0.0000118000000000, -0.0001409800000000, -0.0000002600000000 ] - [ 0.0000268400000000, -0.0000464900000000, -0.0000004900000000 ] - [ 0.0001161900000000, -0.0000807100000000, -0.0000002600000000 ] - [ -0.0039640700000000, -0.0007898400000000, -0.0010639500000000 ] - [ 0.0011685500000000, 0.0001214200000000, -0.0000012200000000 ] - [ 0.0000007900000000, -0.0000961300000000, 0.0000089600000000 ] - [ -0.0001166700000000, 0.0003419000000000, 0.0000062300000000 ] - [ -0.0002377600000000, 0.0002719900000000, 0.0000062300000000 ] - [ 0.0026660500000000, 0.0030380700000000, -0.0010639500000000 ] - [ -0.0006894200000000, -0.0009512900000000, -0.0000012200000000 ] - [ 0.0000828600000000, -0.0000487500000000, 0.0000089600000000 ] - [ -0.0000650000000000, 0.0001125800000000, 0.0020352000000000 ] - [ 0.0000598800000000, -0.0000045000000000, 0.0005555000000000 ] - [ 0.0001964600000000, -0.0003402900000000, 0.0042101900000000 ] - [ -0.0000260400000000, -0.0000541100000000, 0.0005555000000000 ] - [ -0.0001762900000000, 0.0003053400000000, -0.0020861200000000 ] - [ 0.0000569600000000, -0.0000066100000000, -0.0005511600000000 ] - [ 0.0009293900000000, -0.0016097500000000, -0.0062089900000000 ] - [ -0.0000227500000000, -0.0000526300000000, -0.0005511600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0053372900000000, 0.0118676600000000, 0.0000000000000000 ] - [ 0.0019796000000000, -0.0007735000000000, 0.0000000000000000 ] - [ 0.0007945600000000, -0.0005301000000000, 0.0000000000000000 ] - [ -0.0005870300000000, 0.0012407400000000, 0.0000000000000000 ] - [ 0.0009913700000000, -0.0001348600000000, 0.0000278900000000 ] - [ 0.0000412500000000, 0.0052737600000000, -0.0089562300000000 ] - [ -0.0003391800000000, 0.0008777400000000, 0.0003523400000000 ] - [ 0.0002982900000000, -0.0004877800000000, -0.0000243800000000 ] - [ 0.0057973600000000, -0.0001522700000000, 0.0126550000000000 ] - [ 0.0012082300000000, 0.0000317400000000, -0.0005666100000000 ] - [ -0.0001012400000000, -0.0004069500000000, 0.0000337100000000 ] - [ -0.0000188900000000, 0.0002185500000000, 0.0000095500000000 ] - [ -0.1307787300000000, -0.0016193800000000, 0.0000000000000000 ] - [ 0.0015516200000000, 0.0000263900000000, 0.0000000000000000 ] - [ 0.0001457600000000, -0.0008107000000000, 0.0000000000000000 ] - [ 0.0001221600000000, 0.0008262500000000, 0.0000000000000000 ] - [ 0.0004123700000000, -0.0004309100000000, 0.0000000000000000 ] - [ 0.0003652100000000, 0.0014812600000000, 0.0000000000000000 ] - [ -0.0012469700000000, 0.0005391000000000, 0.0000000000000000 ] - [ 0.0005961700000000, -0.0000703100000000, 0.0000000000000000 ] - [ -0.0014839000000000, -0.0024399300000000, -0.0038389200000000 ] - [ 0.0010313400000000, 0.0001395500000000, -0.0000305700000000 ] - [ -0.0000187700000000, -0.0008854300000000, 0.0001661400000000 ] - [ 0.0004895100000000, 0.0006746400000000, -0.0001091400000000 ] - [ -0.0050839200000000, -0.0112718400000000, 0.0000000000000000 ] - [ 0.0010189400000000, 0.0002926400000000, 0.0000000000000000 ] - [ -0.0001765300000000, -0.0017765900000000, 0.0000000000000000 ] - [ 0.0008886600000000, 0.0009673600000000, 0.0000000000000000 ] - [ -0.0021604200000000, -0.0008730300000000, 0.0000000000000000 ] - [ 0.0009868200000000, 0.0002256900000000, 0.0000000000000000 ] - [ -0.0002263300000000, -0.0011378600000000, 0.0000000000000000 ] - [ 0.0005300200000000, 0.0009315600000000, 0.0000000000000000 ] - [ 0.0018093400000000, 0.0003012400000000, 0.0000000000000000 ] - [ -0.0001557700000000, -0.0003502600000000, 0.0000000000000000 ] - [ 0.0000156600000000, 0.0001100500000000, 0.0000000000000000 ] - [ -0.0001108600000000, -0.0001876600000000, 0.0000000000000000 ] - [ -0.0015632900000000, 0.0011275100000000, 0.0000000000000000 ] - [ 0.0012248800000000, -0.0001836500000000, 0.0000000000000000 ] - [ 0.0006462200000000, -0.0006731400000000, 0.0000000000000000 ] - [ -0.0004092300000000, 0.0013444100000000, 0.0000000000000000 ] - [ -0.0014839000000000, -0.0024399300000000, 0.0038389200000000 ] - [ 0.0010313400000000, 0.0001395500000000, 0.0000305700000000 ] - [ -0.0000187700000000, -0.0008854300000000, -0.0001661400000000 ] - [ 0.0004895100000000, 0.0006746400000000, 0.0001091400000000 ] - [ 0.0009913700000000, -0.0001348600000000, -0.0000278900000000 ] - [ 0.0000412500000000, 0.0052737600000000, 0.0089562300000000 ] - [ -0.0003391800000000, 0.0008777400000000, -0.0003523400000000 ] - [ 0.0002982900000000, -0.0004877800000000, 0.0000243800000000 ] - [ 0.0057973600000000, -0.0001522700000000, -0.0126550000000000 ] - [ 0.0012082300000000, 0.0000317400000000, 0.0005666100000000 ] - [ -0.0001012400000000, -0.0004069500000000, -0.0000337100000000 ] - [ -0.0000188900000000, 0.0002185500000000, -0.0000095500000000 ] - [ 0.0020357400000000, 0.0004328100000000, 0.0000000000000000 ] - [ 0.0202985300000000, -0.0084710500000000, 0.0000000000000000 ] - [ -0.0000032600000000, 0.0004198100000000, 0.0000000000000000 ] - [ -0.0002712300000000, -0.0004979300000000, 0.0000000000000000 ] - [ 0.0067948400000000, -0.0078192200000000, 0.0000000000000000 ] - [ -0.0022072900000000, -0.0001715200000000, 0.0000000000000000 ] - [ -0.0007293500000000, 0.0021811100000000, 0.0000000000000000 ] - [ -0.0007283200000000, -0.0020090800000000, 0.0000000000000000 ] - [ 0.0517777800000000, -0.0179711500000000, 0.0000000000000000 ] - [ -0.0037191200000000, -0.0008717100000000, 0.0000000000000000 ] - [ 0.0005115400000000, 0.0010401500000000, 0.0000000000000000 ] - [ -0.0003208100000000, -0.0009182500000000, 0.0000000000000000 ] - [ -0.0026551400000000, 0.0004145600000000, 0.0000000000000000 ] - [ 0.0404872600000000, 0.0277221100000000, 0.0000000000000000 ] - [ 0.0005135600000000, -0.0021014700000000, 0.0000000000000000 ] - [ -0.0005175700000000, 0.0009129500000000, 0.0000000000000000 ] - [ -0.0020363200000000, 0.0033398000000000, 0.0000000000000000 ] - [ -0.0024001600000000, -0.0013815200000000, 0.0000000000000000 ] - [ 0.0018690400000000, 0.0006601200000000, 0.0000000000000000 ] - [ -0.0010516200000000, -0.0000181700000000, 0.0000000000000000 ] - [ 0.0079956900000000, 0.0002802900000000, 0.0000000000000000 ] - [ -0.0027386900000000, -0.0000027400000000, 0.0000000000000000 ] - [ -0.0001679100000000, 0.0014570600000000, 0.0000000000000000 ] - [ -0.0001883900000000, -0.0014993700000000, 0.0000000000000000 ] - [ -0.0021087600000000, -0.0027569600000000, 0.0012102700000000 ] - [ -0.0017038300000000, 0.0025721800000000, -0.0019467600000000 ] - [ -0.0010250400000000, 0.0000583300000000, 0.0000401300000000 ] - [ 0.0027047700000000, -0.0004425800000000, 0.0008492800000000 ] - [ -0.0021087600000000, -0.0027569600000000, -0.0012102700000000 ] - [ -0.0017038300000000, 0.0025721800000000, 0.0019467600000000 ] - [ -0.0010250400000000, 0.0000583300000000, -0.0000401300000000 ] - [ 0.0027047700000000, -0.0004425800000000, -0.0008492800000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0050634400000000, -0.0120629900000000, 0.0000000000000000 ] - [ -0.0016877200000000, 0.0007647700000000, 0.0000000000000000 ] - [ -0.0005072300000000, 0.0005303300000000, 0.0000000000000000 ] - [ 0.0008736100000000, -0.0012475800000000, 0.0000000000000000 ] - [ -0.0010873600000000, 0.0002974300000000, -0.0000619900000000 ] - [ -0.0001529200000000, -0.0050865900000000, 0.0088754600000000 ] - [ 0.0002495600000000, -0.0007170300000000, -0.0003875400000000 ] - [ -0.0003929700000000, 0.0006483100000000, -0.0000116900000000 ] - [ -0.0059656100000000, -0.0000103500000000, -0.0128890700000000 ] - [ -0.0013016900000000, -0.0001936500000000, 0.0005285700000000 ] - [ 0.0000059400000000, 0.0002478200000000, -0.0000667900000000 ] - [ -0.0000755900000000, -0.0003819900000000, -0.0000403400000000 ] - [ 0.1322080300000000, -0.0016223200000000, 0.0000000000000000 ] - [ -0.0015488700000000, 0.0000000200000000, 0.0000000000000000 ] - [ -0.0001412000000000, 0.0008387500000000, 0.0000000000000000 ] - [ -0.0001166900000000, -0.0007980200000000, 0.0000000000000000 ] - [ -0.0003355400000000, 0.0004002000000000, 0.0000000000000000 ] - [ -0.0003834800000000, -0.0014587300000000, 0.0000000000000000 ] - [ 0.0012701900000000, -0.0005144900000000, 0.0000000000000000 ] - [ -0.0005734600000000, 0.0000860400000000, 0.0000000000000000 ] - [ 0.0016322100000000, 0.0024693300000000, 0.0038659400000000 ] - [ -0.0008462700000000, -0.0001420200000000, -0.0000058900000000 ] - [ 0.0002061400000000, 0.0008878500000000, -0.0001969200000000 ] - [ -0.0003039300000000, -0.0006749700000000, 0.0000743300000000 ] - [ 0.0050417900000000, 0.0111243400000000, 0.0000000000000000 ] - [ -0.0011264600000000, -0.0004742200000000, 0.0000000000000000 ] - [ 0.0000610800000000, 0.0015931000000000, 0.0000000000000000 ] - [ -0.0009964600000000, -0.0011548700000000, 0.0000000000000000 ] - [ 0.0021519700000000, 0.0008482900000000, 0.0000000000000000 ] - [ -0.0010050300000000, -0.0002537900000000, 0.0000000000000000 ] - [ 0.0001996500000000, 0.0011124500000000, 0.0000000000000000 ] - [ -0.0005476400000000, -0.0009634100000000, 0.0000000000000000 ] - [ -0.0018330300000000, -0.0002819800000000, 0.0000000000000000 ] - [ 0.0001336200000000, 0.0003690500000000, 0.0000000000000000 ] - [ -0.0000292200000000, -0.0000825600000000, 0.0000000000000000 ] - [ 0.0000957100000000, 0.0002129200000000, 0.0000000000000000 ] - [ 0.0016060800000000, -0.0011362200000000, 0.0000000000000000 ] - [ -0.0011978600000000, 0.0001814600000000, 0.0000000000000000 ] - [ -0.0006202500000000, 0.0006769600000000, 0.0000000000000000 ] - [ 0.0004374500000000, -0.0013452300000000, 0.0000000000000000 ] - [ 0.0016322100000000, 0.0024693300000000, -0.0038659400000000 ] - [ -0.0008462700000000, -0.0001420200000000, 0.0000058900000000 ] - [ 0.0002061400000000, 0.0008878500000000, 0.0001969200000000 ] - [ -0.0003039300000000, -0.0006749700000000, -0.0000743300000000 ] - [ -0.0010873600000000, 0.0002974300000000, 0.0000619900000000 ] - [ -0.0001529200000000, -0.0050865900000000, -0.0088754600000000 ] - [ 0.0002495600000000, -0.0007170300000000, 0.0003875400000000 ] - [ -0.0003929700000000, 0.0006483100000000, 0.0000116900000000 ] - [ -0.0059656100000000, -0.0000103500000000, 0.0128890700000000 ] - [ -0.0013016900000000, -0.0001936500000000, -0.0005285700000000 ] - [ 0.0000059400000000, 0.0002478200000000, 0.0000667900000000 ] - [ -0.0000755900000000, -0.0003819900000000, 0.0000403400000000 ] - [ -0.0021845300000000, -0.0001897300000000, 0.0000000000000000 ] - [ -0.0199607100000000, 0.0085360900000000, 0.0000000000000000 ] - [ -0.0001417400000000, -0.0001690100000000, 0.0000000000000000 ] - [ 0.0001268100000000, 0.0007438900000000, 0.0000000000000000 ] - [ -0.0070974500000000, 0.0079570400000000, 0.0000000000000000 ] - [ 0.0020496600000000, 0.0001568900000000, 0.0000000000000000 ] - [ 0.0005690300000000, -0.0021992800000000, 0.0000000000000000 ] - [ 0.0005722100000000, 0.0019912700000000, 0.0000000000000000 ] - [ -0.0550244500000000, 0.0195864600000000, 0.0000000000000000 ] - [ 0.0037504400000000, 0.0009319900000000, 0.0000000000000000 ] - [ -0.0004657900000000, -0.0009774500000000, 0.0000000000000000 ] - [ 0.0003640100000000, 0.0009930700000000, 0.0000000000000000 ] - [ 0.0027171600000000, -0.0005666600000000, 0.0000000000000000 ] - [ -0.0386984800000000, -0.0260744100000000, 0.0000000000000000 ] - [ -0.0004593000000000, 0.0019551600000000, 0.0000000000000000 ] - [ 0.0005825200000000, -0.0010592600000000, 0.0000000000000000 ] - [ 0.0020464800000000, -0.0033614900000000, 0.0000000000000000 ] - [ 0.0024059200000000, 0.0013808800000000, 0.0000000000000000 ] - [ -0.0018823800000000, -0.0006826200000000, 0.0000000000000000 ] - [ 0.0010525500000000, 0.0000200000000000, 0.0000000000000000 ] - [ -0.0080302400000000, -0.0002569200000000, 0.0000000000000000 ] - [ 0.0027426800000000, 0.0000026200000000, 0.0000000000000000 ] - [ 0.0001693200000000, -0.0014634800000000, 0.0000000000000000 ] - [ 0.0001864100000000, 0.0014983000000000, 0.0000000000000000 ] - [ 0.0021093300000000, 0.0027767300000000, -0.0011292300000000 ] - [ 0.0017230400000000, -0.0025544900000000, 0.0020096600000000 ] - [ 0.0010271100000000, -0.0000603200000000, 0.0000407400000000 ] - [ -0.0027048500000000, 0.0004461000000000, -0.0007656800000000 ] - [ 0.0021093300000000, 0.0027767300000000, 0.0011292300000000 ] - [ 0.0017230400000000, -0.0025544900000000, -0.0020096600000000 ] - [ 0.0010271100000000, -0.0000603200000000, -0.0000407400000000 ] - [ -0.0027048500000000, 0.0004461000000000, 0.0007656800000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001557300000000, 0.0000212900000000, -0.0026130000000000 ] - [ 0.0001265500000000, 0.0000010700000000, -0.0001082800000000 ] - [ 0.0001281000000000, -0.0000000300000000, -0.0000214800000000 ] - [ 0.0001268400000000, -0.0000002200000000, -0.0003544000000000 ] - [ 0.0000013800000000, 0.0000548400000000, -0.0000186200000000 ] - [ -0.0032056900000000, -0.0041967900000000, 0.0044007000000000 ] - [ -0.0000307300000000, 0.0001470700000000, -0.0000239500000000 ] - [ -0.0000636800000000, 0.0001130900000000, -0.0000145100000000 ] - [ 0.0052373700000000, -0.0006778200000000, 0.0044007000000000 ] - [ -0.0001120000000000, -0.0001001500000000, -0.0000239500000000 ] - [ -0.0000481900000000, -0.0000262300000000, -0.0000186200000000 ] - [ -0.0000661000000000, -0.0001116900000000, -0.0000145100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0115252800000000 ] - [ -0.0000004400000000, 0.0000003200000000, -0.0000196500000000 ] - [ -0.0000000600000000, -0.0000005400000000, -0.0000196500000000 ] - [ 0.0000005000000000, 0.0000002200000000, -0.0000196500000000 ] - [ -0.0000025500000000, 0.0000046900000000, -0.0004425100000000 ] - [ 0.0000053400000000, -0.0000001300000000, -0.0004425100000000 ] - [ -0.0000027900000000, -0.0000045600000000, -0.0004425100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000113400000000 ] - [ -0.0020316800000000, 0.0048746100000000, 0.0044007000000000 ] - [ 0.0001297700000000, -0.0000014000000000, -0.0000145100000000 ] - [ 0.0001427400000000, -0.0000469200000000, -0.0000239500000000 ] - [ 0.0000468100000000, -0.0000286200000000, -0.0000186200000000 ] - [ -0.0000594300000000, -0.0001455100000000, -0.0026130000000000 ] - [ -0.0000640700000000, -0.0001109200000000, -0.0000214800000000 ] - [ -0.0000636100000000, -0.0001097400000000, -0.0003544000000000 ] - [ -0.0000623500000000, -0.0001101300000000, -0.0001082800000000 ] - [ -0.0000091100000000, -0.0000090200000000, 0.0009080700000000 ] - [ -0.0000072300000000, -0.0000131900000000, 0.0000128800000000 ] - [ -0.0000066900000000, -0.0000142800000000, 0.0004763900000000 ] - [ -0.0000077800000000, -0.0000137200000000, 0.0001174900000000 ] - [ -0.0000090300000000, 0.0000129300000000, 0.0004763900000000 ] - [ -0.0000032600000000, 0.0000124100000000, 0.0009080700000000 ] - [ -0.0000078100000000, 0.0000128500000000, 0.0000128800000000 ] - [ -0.0000079900000000, 0.0000136000000000, 0.0001174900000000 ] - [ 0.0000123700000000, -0.0000033800000000, 0.0009080700000000 ] - [ 0.0000157800000000, 0.0000001200000000, 0.0001174900000000 ] - [ 0.0000150300000000, 0.0000003300000000, 0.0000128800000000 ] - [ 0.0000157100000000, 0.0000013500000000, 0.0004763900000000 ] - [ 0.0022452200000000, -0.0049585600000000, 0.0044255100000000 ] - [ 0.0000592000000000, 0.0000015800000000, 0.0000100800000000 ] - [ 0.0000460600000000, 0.0000473100000000, -0.0000026000000000 ] - [ 0.0001434900000000, 0.0000291900000000, 0.0000062600000000 ] - [ -0.0000970300000000, 0.0001096700000000, 0.0000062600000000 ] - [ 0.0031716300000000, 0.0044237000000000, 0.0044255100000000 ] - [ -0.0000640000000000, 0.0000162400000000, -0.0000026000000000 ] - [ -0.0000309600000000, 0.0000504800000000, 0.0000100800000000 ] - [ -0.0054168500000000, 0.0005348600000000, 0.0044255100000000 ] - [ 0.0000179400000000, -0.0000635400000000, -0.0000026000000000 ] - [ -0.0000464700000000, -0.0001388700000000, 0.0000062600000000 ] - [ -0.0000282300000000, -0.0000520500000000, 0.0000100800000000 ] - [ -0.0000632300000000, 0.0001099600000000, -0.0003544000000000 ] - [ -0.0000963000000000, 0.0001242300000000, -0.0026130000000000 ] - [ -0.0000640200000000, 0.0001109500000000, -0.0000214800000000 ] - [ -0.0000642000000000, 0.0001090600000000, -0.0001082800000000 ] - [ -0.0000948200000000, 0.0001944600000000, 0.0011035900000000 ] - [ -0.0000690900000000, 0.0000000000000000, 0.0000452300000000 ] - [ -0.0000719100000000, 0.0000009400000000, 0.0001183700000000 ] - [ -0.0000691200000000, -0.0000002100000000, 0.0001698400000000 ] - [ 0.0002158200000000, -0.0000151100000000, 0.0011035900000000 ] - [ 0.0000367700000000, 0.0000618100000000, 0.0001183700000000 ] - [ 0.0000343800000000, 0.0000599600000000, 0.0001698400000000 ] - [ 0.0000345500000000, 0.0000598300000000, 0.0000452300000000 ] - [ 0.0000347400000000, -0.0000597500000000, 0.0001698400000000 ] - [ -0.0001210000000000, -0.0001793500000000, 0.0011035900000000 ] - [ 0.0000351400000000, -0.0000627500000000, 0.0001183700000000 ] - [ 0.0000345400000000, -0.0000598300000000, 0.0000452300000000 ] - [ 0.0000025600000000, -0.0000023500000000, -0.0011772100000000 ] - [ -0.0000033200000000, -0.0000010400000000, -0.0011772100000000 ] - [ 0.0000007500000000, 0.0000034000000000, -0.0011772100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000372600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089976900000000 ] - [ 0.0000004500000000, 0.0000002100000000, -0.0000669100000000 ] - [ -0.0000004100000000, 0.0000002900000000, -0.0000669100000000 ] - [ -0.0000000400000000, -0.0000005000000000, -0.0000669100000000 ] - [ 0.0006627800000000, 0.0007940500000000, -0.0000016100000000 ] - [ -0.0010190600000000, 0.0001769600000000, -0.0000016100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000278600000000 ] - [ 0.0003562800000000, -0.0009710100000000, -0.0000016100000000 ] - [ -0.0006623800000000, -0.0007902100000000, -0.0000707400000000 ] - [ 0.0010155300000000, -0.0001785300000000, -0.0000707400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000330900000000 ] - [ -0.0003531500000000, 0.0009687400000000, -0.0000707400000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005828500000000, 0.0005166900000000, 0.0000000000000000 ] - [ 0.0005440900000000, -0.0000255800000000, 0.0000000000000000 ] - [ 0.0010483300000000, -0.0005020400000000, 0.0000000000000000 ] - [ 0.0012280700000000, 0.0004942500000000, 0.0000000000000000 ] - [ 0.0018761800000000, 0.0004084200000000, -0.0015907400000000 ] - [ 0.0043931400000000, -0.0021819100000000, 0.0055099900000000 ] - [ 0.0000570200000000, 0.0004066800000000, 0.0000493100000000 ] - [ -0.0003369300000000, -0.0001460600000000, -0.0000832100000000 ] - [ -0.0010547000000000, 0.0037355600000000, -0.0033919200000000 ] - [ 0.0007859900000000, -0.0003263200000000, 0.0000175800000000 ] - [ 0.0002519400000000, -0.0005880800000000, -0.0001103500000000 ] - [ 0.0001549200000000, 0.0010005500000000, 0.0000760400000000 ] - [ -0.0021544400000000, -0.0007868300000000, 0.0000000000000000 ] - [ 0.0009922800000000, 0.0004738500000000, 0.0000000000000000 ] - [ -0.0002069300000000, -0.0014497800000000, 0.0000000000000000 ] - [ 0.0005376000000000, 0.0005840900000000, 0.0000000000000000 ] - [ -0.0001242900000000, 0.0003102800000000, 0.0000000000000000 ] - [ 0.0018297200000000, 0.0000591700000000, 0.0000000000000000 ] - [ 0.0000321200000000, -0.0003098800000000, 0.0000000000000000 ] - [ -0.0000930100000000, 0.0005837200000000, 0.0000000000000000 ] - [ 0.0000079700000000, -0.0007402400000000, 0.0004935900000000 ] - [ 0.0004128800000000, 0.0004697000000000, -0.0001187000000000 ] - [ 0.0012164400000000, -0.0043209600000000, -0.0047569900000000 ] - [ 0.0011083900000000, 0.0002428300000000, 0.0001455600000000 ] - [ -0.0029515100000000, -0.0010533600000000, 0.0000000000000000 ] - [ 0.0011892800000000, -0.0000020500000000, 0.0000000000000000 ] - [ -0.0000589200000000, -0.0007249900000000, 0.0000000000000000 ] - [ 0.0001987200000000, 0.0007306600000000, 0.0000000000000000 ] - [ -0.0471018700000000, -0.0045334000000000, 0.0000000000000000 ] - [ 0.0013566300000000, 0.0000446600000000, 0.0000000000000000 ] - [ 0.0000412200000000, -0.0007159800000000, 0.0000000000000000 ] - [ 0.0001471500000000, 0.0008626200000000, 0.0000000000000000 ] - [ 0.0007777600000000, 0.0027647000000000, 0.0000000000000000 ] - [ 0.0007725800000000, -0.0010725400000000, 0.0000000000000000 ] - [ 0.0007276000000000, -0.0002528400000000, 0.0000000000000000 ] - [ -0.0021316700000000, 0.0004996400000000, 0.0000000000000000 ] - [ -0.0013310600000000, -0.0001450800000000, 0.0000000000000000 ] - [ 0.0004496000000000, 0.0000911800000000, 0.0000000000000000 ] - [ 0.0020002600000000, -0.0020609800000000, 0.0000000000000000 ] - [ 0.0037962900000000, 0.0029183500000000, 0.0000000000000000 ] - [ 0.0000079700000000, -0.0007402400000000, -0.0004935900000000 ] - [ 0.0004128800000000, 0.0004697000000000, 0.0001187000000000 ] - [ 0.0012164400000000, -0.0043209600000000, 0.0047569900000000 ] - [ 0.0011083900000000, 0.0002428300000000, -0.0001455600000000 ] - [ 0.0018761800000000, 0.0004084200000000, 0.0015907400000000 ] - [ 0.0043931400000000, -0.0021819100000000, -0.0055099900000000 ] - [ 0.0000570200000000, 0.0004066800000000, -0.0000493100000000 ] - [ -0.0003369300000000, -0.0001460600000000, 0.0000832100000000 ] - [ -0.0010547000000000, 0.0037355600000000, 0.0033919200000000 ] - [ 0.0007859900000000, -0.0003263200000000, -0.0000175800000000 ] - [ 0.0002519400000000, -0.0005880800000000, 0.0001103500000000 ] - [ 0.0001549200000000, 0.0010005500000000, -0.0000760400000000 ] - [ 0.0002216300000000, 0.0009579200000000, 0.0000000000000000 ] - [ 0.0004304800000000, -0.0009577200000000, 0.0000000000000000 ] - [ 0.0005975600000000, -0.0000974300000000, 0.0000000000000000 ] - [ -0.0024721200000000, 0.0015583300000000, 0.0000000000000000 ] - [ 0.0008406200000000, 0.0006524300000000, 0.0000000000000000 ] - [ -0.0006930400000000, -0.0008465400000000, 0.0000000000000000 ] - [ 0.0003574000000000, 0.0011692200000000, 0.0000000000000000 ] - [ -0.0017937200000000, -0.0006982600000000, 0.0000000000000000 ] - [ 0.0032281900000000, 0.0001413500000000, 0.0000000000000000 ] - [ -0.0019103900000000, 0.0003699800000000, 0.0000000000000000 ] - [ -0.0004147500000000, 0.0010512900000000, 0.0000000000000000 ] - [ -0.0002417600000000, -0.0014361800000000, 0.0000000000000000 ] - [ -0.0011859700000000, -0.0009319800000000, 0.0000000000000000 ] - [ 0.0001266300000000, 0.0016993200000000, 0.0000000000000000 ] - [ -0.0004467200000000, -0.0004571900000000, 0.0000000000000000 ] - [ 0.0011445900000000, -0.0000831500000000, 0.0000000000000000 ] - [ 0.0111260200000000, 0.0009205400000000, 0.0000000000000000 ] - [ -0.0041842200000000, 0.0006689600000000, 0.0000000000000000 ] - [ -0.0000822200000000, 0.0007578200000000, 0.0000000000000000 ] - [ 0.0002221500000000, -0.0010376300000000, 0.0000000000000000 ] - [ 0.0080812900000000, -0.0021643500000000, 0.0000000000000000 ] - [ -0.0024013500000000, -0.0009098100000000, 0.0000000000000000 ] - [ 0.0003918600000000, 0.0030063200000000, 0.0000000000000000 ] - [ -0.0015245700000000, -0.0016887700000000, 0.0000000000000000 ] - [ 0.0001466400000000, -0.0019869900000000, -0.0001767900000000 ] - [ -0.0006028500000000, 0.0009906700000000, 0.0001038900000000 ] - [ -0.0022017800000000, 0.0006504100000000, -0.0002855200000000 ] - [ 0.0086096000000000, 0.0029142400000000, -0.0030763400000000 ] - [ 0.0001466400000000, -0.0019869900000000, 0.0001767900000000 ] - [ -0.0006028500000000, 0.0009906700000000, -0.0001038900000000 ] - [ -0.0022017800000000, 0.0006504100000000, 0.0002855200000000 ] - [ 0.0086096000000000, 0.0029142400000000, 0.0030763400000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008325800000000, -0.0005181500000000, 0.0000000000000000 ] - [ -0.0002999300000000, 0.0000202300000000, 0.0000000000000000 ] - [ -0.0007952500000000, 0.0005040000000000, 0.0000000000000000 ] - [ -0.0010062600000000, -0.0004947700000000, 0.0000000000000000 ] - [ -0.0019963600000000, -0.0002461600000000, 0.0015838400000000 ] - [ -0.0044472000000000, 0.0023235600000000, -0.0054702000000000 ] - [ -0.0001582300000000, -0.0002356600000000, -0.0000798000000000 ] - [ 0.0002428000000000, 0.0003136600000000, 0.0000452800000000 ] - [ 0.0009928400000000, -0.0039148500000000, 0.0033653900000000 ] - [ -0.0008910800000000, 0.0001512700000000, -0.0000514500000000 ] - [ -0.0003498000000000, 0.0004222100000000, 0.0000765600000000 ] - [ -0.0002623800000000, -0.0011815400000000, -0.0001134900000000 ] - [ 0.0021572400000000, 0.0008186500000000, 0.0000000000000000 ] - [ -0.0009943200000000, -0.0004556000000000, 0.0000000000000000 ] - [ 0.0002184200000000, 0.0014822700000000, 0.0000000000000000 ] - [ -0.0005372800000000, -0.0005561400000000, 0.0000000000000000 ] - [ 0.0001616400000000, -0.0002923700000000, 0.0000000000000000 ] - [ -0.0018121800000000, -0.0000388400000000, 0.0000000000000000 ] - [ -0.0000123700000000, 0.0003336200000000, 0.0000000000000000 ] - [ 0.0001129400000000, -0.0005695100000000, 0.0000000000000000 ] - [ 0.0001877400000000, 0.0007481400000000, -0.0005356300000000 ] - [ -0.0002200400000000, -0.0004770000000000, 0.0000832200000000 ] - [ -0.0010128400000000, 0.0043624500000000, 0.0047676900000000 ] - [ -0.0009200500000000, -0.0002441400000000, -0.0001801100000000 ] - [ 0.0028742400000000, 0.0009091000000000, 0.0000000000000000 ] - [ -0.0012852000000000, -0.0001499900000000, 0.0000000000000000 ] - [ -0.0000248200000000, 0.0005791500000000, 0.0000000000000000 ] - [ -0.0002863700000000, -0.0008836100000000, 0.0000000000000000 ] - [ 0.0480480500000000, 0.0046250400000000, 0.0000000000000000 ] - [ -0.0013826300000000, -0.0000746200000000, 0.0000000000000000 ] - [ -0.0000556500000000, 0.0006924900000000, 0.0000000000000000 ] - [ -0.0001672700000000, -0.0008945700000000, 0.0000000000000000 ] - [ -0.0007930800000000, -0.0027825700000000, 0.0000000000000000 ] - [ -0.0007974700000000, 0.0010942700000000, 0.0000000000000000 ] - [ -0.0007465000000000, 0.0002790900000000, 0.0000000000000000 ] - [ 0.0021274400000000, -0.0005132800000000, 0.0000000000000000 ] - [ 0.0013620500000000, 0.0001497100000000, 0.0000000000000000 ] - [ -0.0004261500000000, -0.0000958100000000, 0.0000000000000000 ] - [ -0.0019875000000000, 0.0020899500000000, 0.0000000000000000 ] - [ -0.0037412700000000, -0.0028809800000000, 0.0000000000000000 ] - [ 0.0001877400000000, 0.0007481400000000, 0.0005356300000000 ] - [ -0.0002200400000000, -0.0004770000000000, -0.0000832200000000 ] - [ -0.0010128400000000, 0.0043624500000000, -0.0047676900000000 ] - [ -0.0009200500000000, -0.0002441400000000, 0.0001801100000000 ] - [ -0.0019963600000000, -0.0002461600000000, -0.0015838400000000 ] - [ -0.0044472000000000, 0.0023235600000000, 0.0054702000000000 ] - [ -0.0001582300000000, -0.0002356600000000, 0.0000798000000000 ] - [ 0.0002428000000000, 0.0003136600000000, -0.0000452800000000 ] - [ 0.0009928400000000, -0.0039148500000000, -0.0033653900000000 ] - [ -0.0008910800000000, 0.0001512700000000, 0.0000514500000000 ] - [ -0.0003498000000000, 0.0004222100000000, -0.0000765600000000 ] - [ -0.0002623800000000, -0.0011815400000000, 0.0001134900000000 ] - [ -0.0003415400000000, -0.0007523400000000, 0.0000000000000000 ] - [ -0.0005577700000000, 0.0011688900000000, 0.0000000000000000 ] - [ -0.0007306400000000, 0.0003174500000000, 0.0000000000000000 ] - [ 0.0023539300000000, -0.0013521700000000, 0.0000000000000000 ] - [ -0.0010025600000000, -0.0006781100000000, 0.0000000000000000 ] - [ 0.0005329700000000, 0.0008377400000000, 0.0000000000000000 ] - [ -0.0005366700000000, -0.0011909200000000, 0.0000000000000000 ] - [ 0.0016474000000000, 0.0006764000000000, 0.0000000000000000 ] - [ -0.0032097000000000, -0.0000771300000000, 0.0000000000000000 ] - [ 0.0019628100000000, -0.0002927800000000, 0.0000000000000000 ] - [ 0.0004561100000000, -0.0009839700000000, 0.0000000000000000 ] - [ 0.0002898000000000, 0.0015194900000000, 0.0000000000000000 ] - [ 0.0012436700000000, 0.0007930600000000, 0.0000000000000000 ] - [ -0.0000463400000000, -0.0018536600000000, 0.0000000000000000 ] - [ 0.0005140500000000, 0.0003049200000000, 0.0000000000000000 ] - [ -0.0010867300000000, -0.0000629400000000, 0.0000000000000000 ] - [ -0.0122603000000000, -0.0011093300000000, 0.0000000000000000 ] - [ 0.0041892200000000, -0.0006667300000000, 0.0000000000000000 ] - [ 0.0000811800000000, -0.0007688300000000, 0.0000000000000000 ] - [ -0.0002203600000000, 0.0010529900000000, 0.0000000000000000 ] - [ -0.0080607200000000, 0.0019941000000000, 0.0000000000000000 ] - [ 0.0024224600000000, 0.0009254300000000, 0.0000000000000000 ] - [ -0.0004143600000000, -0.0030198200000000, 0.0000000000000000 ] - [ 0.0015318000000000, 0.0016851000000000, 0.0000000000000000 ] - [ -0.0001548000000000, 0.0019972200000000, 0.0002347600000000 ] - [ 0.0006091400000000, -0.0009877400000000, -0.0000518000000000 ] - [ 0.0022163900000000, -0.0006594100000000, 0.0003446900000000 ] - [ -0.0085865400000000, -0.0027937900000000, 0.0030042500000000 ] - [ -0.0001548000000000, 0.0019972200000000, -0.0002347600000000 ] - [ 0.0006091400000000, -0.0009877400000000, 0.0000518000000000 ] - [ 0.0022163900000000, -0.0006594100000000, -0.0003446900000000 ] - [ -0.0085865400000000, -0.0027937900000000, -0.0030042500000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001171200000000, -0.0000007300000000, 0.0003577300000000 ] - [ 0.0001164900000000, -0.0000011000000000, 0.0000197100000000 ] - [ 0.0001165500000000, -0.0000022200000000, 0.0003017500000000 ] - [ 0.0001272800000000, -0.0000044600000000, 0.0029879500000000 ] - [ -0.0000013900000000, 0.0000858000000000, -0.0001781900000000 ] - [ 0.0049408400000000, -0.0017233900000000, 0.0026541200000000 ] - [ -0.0000120000000000, 0.0000585300000000, -0.0000326300000000 ] - [ -0.0000628900000000, 0.0001473900000000, -0.0000222500000000 ] - [ -0.0026959100000000, -0.0046694600000000, 0.0027708000000000 ] - [ 0.0000153800000000, -0.0000996400000000, -0.0000339100000000 ] - [ -0.0000939800000000, -0.0000365100000000, -0.0000339100000000 ] - [ 0.0006806600000000, 0.0011789400000000, -0.0000869800000000 ] - [ 0.0000034200000000, 0.0000097400000000, 0.0009077800000000 ] - [ 0.0000039100000000, 0.0000150100000000, 0.0000127500000000 ] - [ 0.0000015900000000, 0.0000142100000000, 0.0004762900000000 ] - [ 0.0000054200000000, 0.0000136900000000, 0.0001172300000000 ] - [ 0.0000067300000000, 0.0000078300000000, 0.0009077800000000 ] - [ 0.0000115100000000, 0.0000084800000000, 0.0004762900000000 ] - [ 0.0000110500000000, 0.0000109000000000, 0.0000127500000000 ] - [ 0.0000091500000000, 0.0000115400000000, 0.0001172300000000 ] - [ 0.0000750000000000, 0.0000417000000000, -0.0001781900000000 ] - [ 0.0000566900000000, 0.0000188800000000, -0.0000326300000000 ] - [ -0.0039629200000000, 0.0034172000000000, 0.0026541200000000 ] - [ 0.0001590900000000, 0.0000192300000000, -0.0000222500000000 ] - [ -0.0000427600000000, -0.0000740700000000, 0.0050826400000000 ] - [ -0.0000392500000000, -0.0000696600000000, 0.0000164900000000 ] - [ -0.0000407000000000, -0.0000688200000000, 0.0000164900000000 ] - [ -0.0000390500000000, -0.0000676400000000, 0.0001899700000000 ] - [ -0.0002443100000000, -0.0004231600000000, -0.0412787900000000 ] - [ -0.0000069700000000, -0.0000141000000000, -0.0000192200000000 ] - [ -0.0000087300000000, -0.0000130900000000, -0.0000192200000000 ] - [ -0.0000066700000000, -0.0000115500000000, -0.0002477900000000 ] - [ -0.0000046800000000, 0.0000168400000000, -0.0003292100000000 ] - [ -0.0000133800000000, 0.0000109500000000, -0.0003291700000000 ] - [ -0.0000060500000000, 0.0000109200000000, -0.0000258000000000 ] - [ -0.0000125600000000, 0.0000041000000000, -0.0023380600000000 ] - [ 0.0000169200000000, 0.0000043700000000, -0.0003292100000000 ] - [ 0.0000124800000000, 0.0000002200000000, -0.0000258000000000 ] - [ 0.0000161700000000, -0.0000061100000000, -0.0003291700000000 ] - [ 0.0000098300000000, -0.0000088300000000, -0.0023380600000000 ] - [ 0.0001186200000000, -0.0000369800000000, -0.0000979600000000 ] - [ 0.0001407600000000, -0.0000177500000000, 0.0000396200000000 ] - [ 0.0041172400000000, -0.0033880500000000, 0.0027307200000000 ] - [ 0.0000386000000000, -0.0000210300000000, 0.0000439500000000 ] - [ -0.0000913400000000, 0.0000842400000000, -0.0000979600000000 ] - [ -0.0049927600000000, 0.0018716100000000, 0.0027307200000000 ] - [ -0.0000857600000000, 0.0001130300000000, 0.0000396200000000 ] - [ -0.0000375100000000, 0.0000229100000000, 0.0000439500000000 ] - [ 0.0025716600000000, 0.0044542400000000, 0.0028524000000000 ] - [ -0.0001147100000000, -0.0000740100000000, 0.0000377400000000 ] - [ -0.0000067400000000, -0.0001363500000000, 0.0000377400000000 ] - [ -0.0007703700000000, -0.0013343100000000, -0.0000146800000000 ] - [ -0.0000592000000000, 0.0001010600000000, 0.0003577300000000 ] - [ -0.0000602000000000, 0.0000998300000000, 0.0003017500000000 ] - [ -0.0000592000000000, 0.0001003400000000, 0.0000197100000000 ] - [ -0.0000675000000000, 0.0001079900000000, 0.0029879500000000 ] - [ -0.0000794400000000, -0.0000091000000000, -0.0001710100000000 ] - [ -0.0000801600000000, -0.0000129700000000, -0.0000684100000000 ] - [ -0.0000715900000000, -0.0000099800000000, -0.0038896600000000 ] - [ -0.0000863600000000, -0.0000085400000000, -0.0002409800000000 ] - [ 0.0000296700000000, 0.0000513900000000, -0.0051612300000000 ] - [ 0.0000189500000000, 0.0000367700000000, -0.0001107600000000 ] - [ 0.0000223700000000, 0.0000347900000000, -0.0001107600000000 ] - [ 0.0000165900000000, 0.0000287400000000, -0.0011759800000000 ] - [ 0.0000318300000000, -0.0000733500000000, -0.0001710100000000 ] - [ 0.0000271500000000, -0.0000669900000000, -0.0038896600000000 ] - [ 0.0000288500000000, -0.0000759100000000, -0.0000684100000000 ] - [ 0.0000357800000000, -0.0000790600000000, -0.0002409800000000 ] - [ 0.0000036400000000, 0.0000037300000000, 0.0048583300000000 ] - [ 0.0000012800000000, 0.0000019600000000, 0.0011591900000000 ] - [ -0.0000006200000000, -0.0000047700000000, 0.0000571100000000 ] - [ 0.0000015600000000, -0.0000051500000000, 0.0003982500000000 ] - [ 0.0000014100000000, 0.0000050100000000, 0.0048583300000000 ] - [ -0.0000038200000000, -0.0000029200000000, 0.0000571100000000 ] - [ 0.0000010600000000, 0.0000020900000000, 0.0011591900000000 ] - [ -0.0000052400000000, -0.0000012200000000, 0.0003982500000000 ] - [ -0.0003686500000000, -0.0006385100000000, 0.0000663000000000 ] - [ 0.0000376700000000, -0.0000755800000000, 0.0000261800000000 ] - [ -0.0000842900000000, -0.0000051600000000, 0.0000261800000000 ] - [ -0.0030925900000000, -0.0053565200000000, 0.0090285700000000 ] - [ 0.0003653900000000, 0.0006328800000000, 0.0000214900000000 ] - [ -0.0000315400000000, 0.0000746700000000, -0.0000206600000000 ] - [ 0.0000804400000000, 0.0000100200000000, -0.0000206600000000 ] - [ 0.0033399800000000, 0.0057850200000000, 0.0093633100000000 ]- atom: 57 displacement: [ -0.0050000000088190, 0.0086602540327527, 0.0000000000000000 ] forces: - [ -0.0162236900000000, 0.0074865600000000, 0.0000000000000000 ] - [ 0.0019500900000000, 0.0013404300000000, 0.0000000000000000 ] - [ 0.0010440800000000, -0.0021212900000000, 0.0000000000000000 ] - [ -0.0008199100000000, -0.0013614300000000, 0.0000000000000000 ] - [ 0.0008329200000000, -0.0006508600000000, 0.0000954600000000 ] - [ -0.0020539300000000, -0.0018440900000000, 0.0029465500000000 ] - [ -0.0030416000000000, 0.0015099600000000, -0.0014864400000000 ] - [ 0.0015092600000000, -0.0002681800000000, -0.0008098600000000 ] - [ 0.0028304400000000, -0.0011840800000000, 0.0036108400000000 ] - [ -0.0000822600000000, 0.0006325200000000, 0.0001599700000000 ] - [ 0.0006780000000000, -0.0028425800000000, -0.0027005900000000 ] - [ -0.0001435200000000, -0.0004318300000000, 0.0000018400000000 ] - [ -0.0104605100000000, 0.0575609800000000, 0.0000000000000000 ] - [ 0.0009249500000000, 0.0001499900000000, 0.0000000000000000 ] - [ 0.0022189500000000, -0.0030064200000000, 0.0000000000000000 ] - [ -0.0014065000000000, -0.0002344600000000, 0.0000000000000000 ] - [ 0.0020689200000000, -0.0019026900000000, 0.0000000000000000 ] - [ -0.0015610500000000, -0.0003313200000000, 0.0000000000000000 ] - [ 0.0030398100000000, 0.0464836700000000, 0.0000000000000000 ] - [ 0.0012119500000000, 0.0000693100000000, 0.0000000000000000 ] - [ -0.0046652200000000, 0.0064491300000000, 0.0042967300000000 ] - [ 0.0011258100000000, 0.0003468200000000, 0.0000135400000000 ] - [ 0.0010032400000000, -0.0016002600000000, 0.0000295800000000 ] - [ -0.0007501700000000, -0.0006646100000000, -0.0000749000000000 ] - [ 0.0007151200000000, -0.0056160500000000, 0.0000000000000000 ] - [ -0.0004116200000000, -0.0011356400000000, 0.0000000000000000 ] - [ 0.0094163300000000, -0.0020263200000000, 0.0000000000000000 ] - [ 0.0010383300000000, 0.0017548700000000, 0.0000000000000000 ] - [ 0.0001033400000000, -0.0013439600000000, 0.0000000000000000 ] - [ -0.0004295500000000, -0.0008095800000000, 0.0000000000000000 ] - [ 0.0007997900000000, 0.0005348900000000, 0.0000000000000000 ] - [ 0.0002523200000000, 0.0014240800000000, 0.0000000000000000 ] - [ 0.0014463500000000, -0.0001901600000000, 0.0000000000000000 ] - [ -0.0012392200000000, 0.0025607600000000, 0.0000000000000000 ] - [ -0.0010404900000000, -0.0009575200000000, 0.0000000000000000 ] - [ 0.0010248100000000, -0.0012412200000000, 0.0000000000000000 ] - [ -0.0017023900000000, 0.0027342600000000, 0.0000000000000000 ] - [ 0.0014259600000000, 0.0005071500000000, 0.0000000000000000 ] - [ 0.0008507900000000, -0.0017476900000000, 0.0000000000000000 ] - [ -0.0008074700000000, -0.0009742600000000, 0.0000000000000000 ] - [ -0.0046652200000000, 0.0064491300000000, -0.0042967300000000 ] - [ 0.0011258100000000, 0.0003468200000000, -0.0000135400000000 ] - [ 0.0010032400000000, -0.0016002600000000, -0.0000295800000000 ] - [ -0.0007501700000000, -0.0006646100000000, 0.0000749000000000 ] - [ 0.0008329200000000, -0.0006508600000000, -0.0000954600000000 ] - [ -0.0020539300000000, -0.0018440900000000, -0.0029465500000000 ] - [ -0.0030416000000000, 0.0015099600000000, 0.0014864400000000 ] - [ 0.0015092600000000, -0.0002681800000000, 0.0008098600000000 ] - [ 0.0028304400000000, -0.0011840800000000, -0.0036108400000000 ] - [ -0.0000822600000000, 0.0006325200000000, -0.0001599700000000 ] - [ 0.0006780000000000, -0.0028425800000000, 0.0027005900000000 ] - [ -0.0001435200000000, -0.0004318300000000, -0.0000018400000000 ] - [ 0.0023386700000000, -0.0001049200000000, 0.0000000000000000 ] - [ -0.0046003000000000, 0.0064271000000000, 0.0000000000000000 ] - [ -0.0016567400000000, -0.0039277000000000, 0.0000000000000000 ] - [ 0.0010302300000000, -0.0015778600000000, 0.0000000000000000 ] - [ 0.0319033300000000, -0.1380794400000000, 0.0000000000000000 ] - [ -0.0022684900000000, -0.0007940900000000, 0.0000000000000000 ] - [ -0.0024754100000000, 0.0044135300000000, 0.0000000000000000 ] - [ 0.0020860400000000, 0.0017743400000000, 0.0000000000000000 ] - [ -0.0148816700000000, 0.0111468100000000, 0.0000000000000000 ] - [ 0.0008115700000000, -0.0004310700000000, 0.0000000000000000 ] - [ -0.0070639200000000, 0.0154883300000000, 0.0000000000000000 ] - [ -0.0000128000000000, -0.0000857700000000, 0.0000000000000000 ] - [ -0.0023257200000000, 0.0013295300000000, 0.0000000000000000 ] - [ 0.0136282500000000, 0.0092552800000000, 0.0000000000000000 ] - [ 0.0135748200000000, 0.0002954200000000, 0.0000000000000000 ] - [ -0.0048264300000000, 0.0018175300000000, 0.0000000000000000 ] - [ -0.0028581300000000, 0.0033576800000000, 0.0000000000000000 ] - [ 0.0026959800000000, 0.0001225500000000, 0.0000000000000000 ] - [ 0.0036565900000000, -0.0011875300000000, 0.0000000000000000 ] - [ -0.0019734400000000, -0.0000375900000000, 0.0000000000000000 ] - [ 0.0036847300000000, -0.0036059200000000, 0.0000000000000000 ] - [ -0.0015870100000000, -0.0001579700000000, 0.0000000000000000 ] - [ -0.0029263100000000, 0.0028383600000000, 0.0000000000000000 ] - [ 0.0020967700000000, 0.0006564000000000, 0.0000000000000000 ] - [ -0.0038191400000000, -0.0036000200000000, 0.0033582400000000 ] - [ -0.0043735900000000, -0.0058458400000000, -0.0035980700000000 ] - [ 0.0004190800000000, 0.0032604500000000, -0.0005403900000000 ] - [ -0.0002093600000000, 0.0034635000000000, 0.0007479100000000 ] - [ -0.0038191400000000, -0.0036000200000000, -0.0033582400000000 ] - [ -0.0043735900000000, -0.0058458400000000, 0.0035980700000000 ] - [ 0.0004190800000000, 0.0032604500000000, 0.0005403900000000 ] - [ -0.0002093600000000, 0.0034635000000000, -0.0007479100000000 ]- atom: 57 displacement: [ 0.0050000000088190, -0.0086602540327527, 0.0000000000000000 ] forces: - [ 0.0158641700000000, -0.0076525500000000, 0.0000000000000000 ] - [ -0.0016618600000000, -0.0013526900000000, 0.0000000000000000 ] - [ -0.0007468100000000, 0.0021212500000000, 0.0000000000000000 ] - [ 0.0011025000000000, 0.0013552000000000, 0.0000000000000000 ] - [ -0.0009241300000000, 0.0008136600000000, -0.0001072500000000 ] - [ 0.0019500900000000, 0.0020073100000000, -0.0029419600000000 ] - [ 0.0029422800000000, -0.0013529300000000, 0.0014794700000000 ] - [ -0.0016075800000000, 0.0004287300000000, 0.0008099400000000 ] - [ -0.0029109400000000, 0.0010204400000000, -0.0035923200000000 ] - [ -0.0000094800000000, -0.0007974300000000, -0.0001733300000000 ] - [ -0.0007675400000000, 0.0026849600000000, 0.0027149400000000 ] - [ 0.0000430200000000, 0.0002632100000000, -0.0000128900000000 ] - [ 0.0101476000000000, -0.0538690000000000, 0.0000000000000000 ] - [ -0.0009172100000000, -0.0001234800000000, 0.0000000000000000 ] - [ -0.0022237900000000, 0.0030503200000000, 0.0000000000000000 ] - [ 0.0014069900000000, 0.0002583400000000, 0.0000000000000000 ] - [ -0.0020411900000000, 0.0019192600000000, 0.0000000000000000 ] - [ 0.0015799100000000, 0.0003575100000000, 0.0000000000000000 ] - [ -0.0036948400000000, -0.0488377900000000, 0.0000000000000000 ] - [ -0.0011982400000000, -0.0000534100000000, 0.0000000000000000 ] - [ 0.0047927000000000, -0.0063998900000000, -0.0041199200000000 ] - [ -0.0009380800000000, -0.0003468900000000, -0.0000258200000000 ] - [ -0.0008114800000000, 0.0015976600000000, -0.0000377600000000 ] - [ 0.0009376400000000, 0.0006617100000000, 0.0000619000000000 ] - [ -0.0008290600000000, 0.0054218900000000, 0.0000000000000000 ] - [ 0.0003069400000000, 0.0009492400000000, 0.0000000000000000 ] - [ -0.0095454700000000, 0.0017960500000000, 0.0000000000000000 ] - [ -0.0011590000000000, -0.0019462000000000, 0.0000000000000000 ] - [ -0.0001254900000000, 0.0013214000000000, 0.0000000000000000 ] - [ 0.0004155100000000, 0.0007805700000000, 0.0000000000000000 ] - [ -0.0007958200000000, -0.0005827000000000, 0.0000000000000000 ] - [ -0.0002761600000000, -0.0014546300000000, 0.0000000000000000 ] - [ -0.0014600600000000, 0.0002222800000000, 0.0000000000000000 ] - [ 0.0012462700000000, -0.0025225200000000, 0.0000000000000000 ] - [ 0.0010278100000000, 0.0009691900000000, 0.0000000000000000 ] - [ -0.0010402600000000, 0.0012616000000000, 0.0000000000000000 ] - [ 0.0017009100000000, -0.0027243800000000, 0.0000000000000000 ] - [ -0.0013951700000000, -0.0005084200000000, 0.0000000000000000 ] - [ -0.0008199700000000, 0.0017454200000000, 0.0000000000000000 ] - [ 0.0008278600000000, 0.0009713200000000, 0.0000000000000000 ] - [ 0.0047927000000000, -0.0063998900000000, 0.0041199200000000 ] - [ -0.0009380800000000, -0.0003468900000000, 0.0000258200000000 ] - [ -0.0008114800000000, 0.0015976600000000, 0.0000377600000000 ] - [ 0.0009376400000000, 0.0006617100000000, -0.0000619000000000 ] - [ -0.0009241300000000, 0.0008136600000000, 0.0001072500000000 ] - [ 0.0019500900000000, 0.0020073100000000, 0.0029419600000000 ] - [ 0.0029422800000000, -0.0013529300000000, -0.0014794700000000 ] - [ -0.0016075800000000, 0.0004287300000000, -0.0008099400000000 ] - [ -0.0029109400000000, 0.0010204400000000, 0.0035923200000000 ] - [ -0.0000094800000000, -0.0007974300000000, 0.0001733300000000 ] - [ -0.0007675400000000, 0.0026849600000000, -0.0027149400000000 ] - [ 0.0000430200000000, 0.0002632100000000, 0.0000128900000000 ] - [ -0.0024855600000000, 0.0003658300000000, 0.0000000000000000 ] - [ 0.0044764500000000, -0.0061400500000000, 0.0000000000000000 ] - [ 0.0015132200000000, 0.0041745600000000, 0.0000000000000000 ] - [ -0.0011833900000000, 0.0018307500000000, 0.0000000000000000 ] - [ -0.0302628300000000, 0.1367976300000000, 0.0000000000000000 ] - [ 0.0021155700000000, 0.0007792800000000, 0.0000000000000000 ] - [ 0.0023172800000000, -0.0044460200000000, 0.0000000000000000 ] - [ -0.0022504500000000, -0.0017946200000000, 0.0000000000000000 ] - [ 0.0148120700000000, -0.0109677400000000, 0.0000000000000000 ] - [ -0.0007811100000000, 0.0005023900000000, 0.0000000000000000 ] - [ 0.0071190300000000, -0.0155825300000000, 0.0000000000000000 ] - [ 0.0000673800000000, 0.0001646400000000, 0.0000000000000000 ] - [ 0.0023877100000000, -0.0014886700000000, 0.0000000000000000 ] - [ -0.0134938600000000, -0.0093715500000000, 0.0000000000000000 ] - [ -0.0135461000000000, -0.0004236300000000, 0.0000000000000000 ] - [ 0.0049246300000000, -0.0019741000000000, 0.0000000000000000 ] - [ 0.0028531900000000, -0.0033619700000000, 0.0000000000000000 ] - [ -0.0026991200000000, -0.0001345000000000, 0.0000000000000000 ] - [ -0.0036661900000000, 0.0012722500000000, 0.0000000000000000 ] - [ 0.0019841700000000, 0.0000418300000000, 0.0000000000000000 ] - [ -0.0036480500000000, 0.0035270200000000, 0.0000000000000000 ] - [ 0.0015848700000000, 0.0001544800000000, 0.0000000000000000 ] - [ 0.0029301300000000, -0.0028392100000000, 0.0000000000000000 ] - [ -0.0020948600000000, -0.0006511400000000, 0.0000000000000000 ] - [ 0.0038399100000000, 0.0035878000000000, -0.0032951800000000 ] - [ 0.0043385100000000, 0.0059052300000000, 0.0037000600000000 ] - [ -0.0004284700000000, -0.0032649400000000, 0.0006110100000000 ] - [ 0.0002184200000000, -0.0034626300000000, -0.0006761400000000 ] - [ 0.0038399100000000, 0.0035878000000000, 0.0032951800000000 ] - [ 0.0043385100000000, 0.0059052300000000, -0.0037000600000000 ] - [ -0.0004284700000000, -0.0032649400000000, -0.0006110100000000 ] - [ 0.0002184200000000, -0.0034626300000000, 0.0006761400000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002461700000000, 0.0000000000000000, 0.0055974600000000 ] - [ 0.0001215000000000, 0.0000000000000000, 0.0010128400000000 ] - [ 0.0001235000000000, -0.0000010500000000, 0.0000856200000000 ] - [ 0.0001235000000000, 0.0000010500000000, 0.0000856200000000 ] - [ -0.0000603300000000, 0.0000888100000000, -0.0000220200000000 ] - [ 0.0000313400000000, 0.0008296700000000, 0.0000479500000000 ] - [ -0.0009422700000000, -0.0009302400000000, -0.0000854100000000 ] - [ 0.0001277500000000, -0.0002359500000000, 0.0000201000000000 ] - [ -0.0009422700000000, 0.0009302400000000, -0.0000854100000000 ] - [ 0.0001277500000000, 0.0002359500000000, 0.0000201000000000 ] - [ 0.0000313400000000, -0.0008296700000000, 0.0000479500000000 ] - [ -0.0000603300000000, -0.0000888100000000, -0.0000220200000000 ] - [ 0.0000203700000000, -0.0001380600000000, 0.0010957500000000 ] - [ 0.0000037300000000, 0.0000026900000000, 0.0000378400000000 ] - [ 0.0000095700000000, 0.0000001700000000, 0.0001111900000000 ] - [ 0.0000062300000000, 0.0000013900000000, 0.0001631000000000 ] - [ 0.0000062300000000, -0.0000013900000000, 0.0001631000000000 ] - [ 0.0000095700000000, -0.0000001700000000, 0.0001111900000000 ] - [ 0.0000203700000000, 0.0001380600000000, 0.0010957500000000 ] - [ 0.0000037300000000, -0.0000026900000000, 0.0000378400000000 ] - [ -0.0126113500000000, 0.0000000000000000, 0.0545890700000000 ] - [ 0.0000407000000000, 0.0000000000000000, -0.0000203600000000 ] - [ 0.0000899600000000, 0.0000104600000000, -0.0000201000000000 ] - [ 0.0000899600000000, -0.0000104600000000, -0.0000201000000000 ] - [ -0.0000552000000000, -0.0000789500000000, 0.0001476000000000 ] - [ -0.0000546400000000, -0.0000934700000000, 0.0000526600000000 ] - [ -0.0000291800000000, -0.0000951600000000, 0.0049415600000000 ] - [ -0.0000557200000000, -0.0000895100000000, 0.0002168700000000 ] - [ -0.0000066700000000, -0.0000152600000000, -0.0001796900000000 ] - [ -0.0000075000000000, -0.0000118100000000, -0.0000762900000000 ] - [ -0.0000165800000000, -0.0000056200000000, -0.0038974500000000 ] - [ -0.0000061400000000, -0.0000115300000000, -0.0002495300000000 ] - [ -0.0000061400000000, 0.0000115300000000, -0.0002495300000000 ] - [ -0.0000165800000000, 0.0000056200000000, -0.0038974500000000 ] - [ -0.0000066700000000, 0.0000152600000000, -0.0001796900000000 ] - [ -0.0000075000000000, 0.0000118100000000, -0.0000762900000000 ] - [ 0.0000377300000000, 0.0000000000000000, -0.0051659400000000 ] - [ 0.0000077900000000, 0.0000000000000000, -0.0011808800000000 ] - [ 0.0000122200000000, 0.0000001400000000, -0.0001154900000000 ] - [ 0.0000122200000000, -0.0000001400000000, -0.0001154900000000 ] - [ 0.0138855100000000, 0.0000000000000000, 0.0587030000000000 ] - [ 0.0001524600000000, 0.0000000000000000, 0.0000177300000000 ] - [ 0.0001058800000000, -0.0000097500000000, 0.0000168300000000 ] - [ 0.0001058800000000, 0.0000097500000000, 0.0000168300000000 ] - [ -0.0000388700000000, 0.0000805100000000, 0.0000165700000000 ] - [ -0.0001294800000000, -0.0006634000000000, 0.0001085700000000 ] - [ 0.0008470300000000, 0.0011092900000000, -0.0000209400000000 ] - [ -0.0002284600000000, 0.0004105700000000, 0.0000531400000000 ] - [ 0.0008470300000000, -0.0011092900000000, -0.0000209400000000 ] - [ -0.0002284600000000, -0.0004105700000000, 0.0000531400000000 ] - [ -0.0001294800000000, 0.0006634000000000, 0.0001085700000000 ] - [ -0.0000388700000000, -0.0000805100000000, 0.0000165700000000 ] - [ -0.0000557200000000, 0.0000895100000000, 0.0002168700000000 ] - [ -0.0000291800000000, 0.0000951600000000, 0.0049415600000000 ] - [ -0.0000552000000000, 0.0000789500000000, 0.0001476000000000 ] - [ -0.0000546400000000, 0.0000934700000000, 0.0000526600000000 ] - [ -0.0013998300000000, 0.0000000000000000, -0.1406119400000000 ] - [ -0.0000777700000000, 0.0000000000000000, -0.0001054300000000 ] - [ -0.0000786100000000, -0.0000003100000000, -0.0001005500000000 ] - [ -0.0000786100000000, 0.0000003100000000, -0.0001005500000000 ] - [ 0.0000565900000000, 0.0000350900000000, -0.0026283000000000 ] - [ 0.0000226700000000, 0.0000554000000000, -0.0003537900000000 ] - [ 0.0000058700000000, 0.0000803300000000, -0.0026283100000000 ] - [ 0.0000273800000000, 0.0000547700000000, -0.0000922600000000 ] - [ 0.0000273800000000, -0.0000547700000000, -0.0000922600000000 ] - [ 0.0000058700000000, -0.0000803300000000, -0.0026283100000000 ] - [ 0.0000565900000000, -0.0000350900000000, -0.0026283000000000 ] - [ 0.0000226700000000, -0.0000554000000000, -0.0003537900000000 ] - [ -0.0000017900000000, 0.0000013100000000, 0.0004707600000000 ] - [ 0.0000011700000000, 0.0000061100000000, 0.0004655100000000 ] - [ -0.0000079100000000, -0.0000488700000000, 0.0140449600000000 ] - [ 0.0000012800000000, -0.0000017300000000, 0.0001467700000000 ] - [ -0.0000079100000000, 0.0000488700000000, 0.0140449600000000 ] - [ 0.0000012800000000, 0.0000017300000000, 0.0001467700000000 ] - [ 0.0000011700000000, -0.0000061100000000, 0.0004655100000000 ] - [ -0.0000017900000000, -0.0000013100000000, 0.0004707600000000 ] - [ -0.0026280800000000, 0.0000000000000000, 0.0003388700000000 ] - [ 0.0100431100000000, 0.0000000000000000, 0.0014849300000000 ] - [ -0.0000700100000000, -0.0001940600000000, 0.0000234100000000 ] - [ -0.0000700100000000, 0.0001940600000000, 0.0000234100000000 ] - [ 0.0026161300000000, 0.0000000000000000, 0.0003224900000000 ] - [ -0.0099815200000000, 0.0000000000000000, 0.0014669200000000 ] - [ 0.0000705500000000, 0.0001957700000000, -0.0000210400000000 ] - [ 0.0000705500000000, -0.0001957700000000, -0.0000210400000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010824700000000, 0.0019823200000000, 0.0000000000000000 ] - [ -0.0009965600000000, -0.0009549700000000, 0.0000000000000000 ] - [ 0.0031725500000000, 0.0023016700000000, 0.0000000000000000 ] - [ -0.0024826700000000, -0.0005231900000000, 0.0000000000000000 ] - [ 0.0029032000000000, -0.0006086800000000, 0.0041254900000000 ] - [ -0.0029431400000000, 0.0003901600000000, -0.0011921100000000 ] - [ -0.0001368800000000, 0.0006018000000000, -0.0000230500000000 ] - [ 0.0001481500000000, -0.0005493700000000, 0.0000929000000000 ] - [ 0.0050052200000000, 0.0014747600000000, -0.0026838100000000 ] - [ -0.0021171800000000, -0.0004722300000000, 0.0002127800000000 ] - [ 0.0004514800000000, 0.0017349500000000, 0.0006702400000000 ] - [ -0.0008283200000000, -0.0013190200000000, -0.0001053700000000 ] - [ -0.0020332900000000, 0.0016046900000000, 0.0000000000000000 ] - [ -0.0024029100000000, -0.0031255100000000, 0.0000000000000000 ] - [ 0.0018760000000000, -0.0010677300000000, 0.0000000000000000 ] - [ -0.0010498800000000, 0.0000296000000000, 0.0000000000000000 ] - [ 0.0080150500000000, 0.0002712200000000, 0.0000000000000000 ] - [ -0.0027284200000000, -0.0000149800000000, 0.0000000000000000 ] - [ -0.0001761600000000, 0.0014806500000000, 0.0000000000000000 ] - [ -0.0001585100000000, -0.0014772800000000, 0.0000000000000000 ] - [ -0.0006216600000000, 0.0014515200000000, -0.0003730700000000 ] - [ 0.0002129600000000, -0.0018754200000000, 0.0004565000000000 ] - [ 0.0061473300000000, -0.0011462300000000, -0.0013331000000000 ] - [ -0.0018497600000000, 0.0002391800000000, 0.0000637100000000 ] - [ -0.0001628500000000, -0.0005631100000000, 0.0000000000000000 ] - [ -0.0030065700000000, 0.0001866800000000, 0.0000000000000000 ] - [ -0.0001072100000000, 0.0003170300000000, 0.0000000000000000 ] - [ 0.0001617700000000, -0.0006796000000000, 0.0000000000000000 ] - [ 0.0122743600000000, 0.0000915700000000, 0.0000000000000000 ] - [ -0.0041818500000000, 0.0003467500000000, 0.0000000000000000 ] - [ -0.0000879800000000, 0.0004176700000000, 0.0000000000000000 ] - [ 0.0002113000000000, -0.0006932500000000, 0.0000000000000000 ] - [ 0.0080319800000000, 0.0010021500000000, 0.0000000000000000 ] - [ -0.0024152000000000, 0.0005941200000000, 0.0000000000000000 ] - [ -0.0015334700000000, 0.0020585000000000, 0.0000000000000000 ] - [ 0.0004015300000000, -0.0033117900000000, 0.0000000000000000 ] - [ 0.0013117900000000, 0.0024955600000000, 0.0000000000000000 ] - [ -0.0013654200000000, -0.0015065300000000, 0.0000000000000000 ] - [ 0.0088079800000000, -0.0024004400000000, 0.0000000000000000 ] - [ -0.0030070100000000, -0.0008282700000000, 0.0000000000000000 ] - [ -0.0006216600000000, 0.0014515200000000, 0.0003730700000000 ] - [ 0.0002129600000000, -0.0018754200000000, -0.0004565000000000 ] - [ 0.0061473300000000, -0.0011462300000000, 0.0013331000000000 ] - [ -0.0018497600000000, 0.0002391800000000, -0.0000637100000000 ] - [ 0.0029032000000000, -0.0006086800000000, -0.0041254900000000 ] - [ -0.0029431400000000, 0.0003901600000000, 0.0011921100000000 ] - [ -0.0001368800000000, 0.0006018000000000, 0.0000230500000000 ] - [ 0.0001481500000000, -0.0005493700000000, -0.0000929000000000 ] - [ 0.0050052200000000, 0.0014747600000000, 0.0026838100000000 ] - [ -0.0021171800000000, -0.0004722300000000, -0.0002127800000000 ] - [ 0.0004514800000000, 0.0017349500000000, -0.0006702400000000 ] - [ -0.0008283200000000, -0.0013190200000000, 0.0001053700000000 ] - [ 0.0038153900000000, -0.0017468600000000, 0.0000000000000000 ] - [ -0.0018174000000000, 0.0007378000000000, 0.0000000000000000 ] - [ -0.0011909000000000, 0.0019769600000000, 0.0000000000000000 ] - [ 0.0004333200000000, -0.0021627800000000, 0.0000000000000000 ] - [ 0.0006740200000000, -0.0028704200000000, 0.0000000000000000 ] - [ 0.0001538300000000, 0.0032379000000000, 0.0000000000000000 ] - [ -0.0074088800000000, -0.0000241500000000, 0.0000000000000000 ] - [ 0.0034884800000000, -0.0002330800000000, 0.0000000000000000 ] - [ -0.0028993000000000, -0.0001879700000000, 0.0000000000000000 ] - [ 0.0043612900000000, 0.0006759300000000, 0.0000000000000000 ] - [ -0.0012141500000000, -0.0018295800000000, 0.0000000000000000 ] - [ 0.0009763100000000, 0.0016665900000000, 0.0000000000000000 ] - [ -0.0048710900000000, 0.0036495300000000, 0.0000000000000000 ] - [ 0.0039541900000000, -0.0006583600000000, 0.0000000000000000 ] - [ 0.0006891500000000, -0.0016332700000000, 0.0000000000000000 ] - [ -0.0004541100000000, 0.0019116300000000, 0.0000000000000000 ] - [ -0.0688501900000000, -0.0000971200000000, 0.0000000000000000 ] - [ 0.0060602800000000, -0.0000247900000000, 0.0000000000000000 ] - [ 0.0004049400000000, -0.0032411900000000, 0.0000000000000000 ] - [ 0.0004485200000000, 0.0032656900000000, 0.0000000000000000 ] - [ 0.0101039400000000, -0.0103639600000000, 0.0000000000000000 ] - [ 0.0100521800000000, 0.0091110700000000, 0.0000000000000000 ] - [ -0.0067833600000000, -0.0006034000000000, 0.0000000000000000 ] - [ 0.0024302700000000, 0.0001646700000000, 0.0000000000000000 ] - [ -0.0049651100000000, -0.0001120000000000, 0.0010579400000000 ] - [ 0.0019693100000000, 0.0000428200000000, 0.0000244900000000 ] - [ 0.0060880800000000, -0.0058380400000000, 0.0035781500000000 ] - [ 0.0055325100000000, 0.0066086200000000, -0.0045858000000000 ] - [ -0.0049651100000000, -0.0001120000000000, -0.0010579400000000 ] - [ 0.0019693100000000, 0.0000428200000000, -0.0000244900000000 ] - [ 0.0060880800000000, -0.0058380400000000, -0.0035781500000000 ] - [ 0.0055325100000000, 0.0066086200000000, 0.0045858000000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008235200000000, -0.0019885000000000, 0.0000000000000000 ] - [ 0.0012449100000000, 0.0009556400000000, 0.0000000000000000 ] - [ -0.0029400700000000, -0.0023086600000000, 0.0000000000000000 ] - [ 0.0027264400000000, 0.0005161600000000, 0.0000000000000000 ] - [ -0.0033151000000000, 0.0007375100000000, -0.0039459800000000 ] - [ 0.0028346700000000, -0.0002187100000000, 0.0011494600000000 ] - [ 0.0000374800000000, -0.0004362400000000, -0.0000083300000000 ] - [ -0.0002419900000000, 0.0007220600000000, -0.0001297700000000 ] - [ -0.0049885400000000, -0.0017365400000000, 0.0027456600000000 ] - [ 0.0020180700000000, 0.0003027800000000, -0.0002499900000000 ] - [ -0.0005538700000000, -0.0019052700000000, -0.0007045400000000 ] - [ 0.0007263200000000, 0.0011407200000000, 0.0000710000000000 ] - [ 0.0020527800000000, -0.0015723800000000, 0.0000000000000000 ] - [ 0.0024041700000000, 0.0031567400000000, 0.0000000000000000 ] - [ -0.0018708200000000, 0.0011103700000000, 0.0000000000000000 ] - [ 0.0010522400000000, -0.0000072500000000, 0.0000000000000000 ] - [ -0.0080067500000000, -0.0002637300000000, 0.0000000000000000 ] - [ 0.0027463100000000, 0.0000326400000000, 0.0000000000000000 ] - [ 0.0001970400000000, -0.0014594000000000, 0.0000000000000000 ] - [ 0.0001794900000000, 0.0014955100000000, 0.0000000000000000 ] - [ 0.0008197700000000, -0.0014442100000000, 0.0003352800000000 ] - [ -0.0000270400000000, 0.0018748600000000, -0.0004901300000000 ] - [ -0.0059057300000000, 0.0011936200000000, 0.0013350900000000 ] - [ 0.0020423500000000, -0.0002454500000000, -0.0001009100000000 ] - [ 0.0000942400000000, 0.0004107800000000, 0.0000000000000000 ] - [ 0.0029145600000000, -0.0003427300000000, 0.0000000000000000 ] - [ 0.0000221300000000, -0.0004607500000000, 0.0000000000000000 ] - [ -0.0002554700000000, 0.0005190900000000, 0.0000000000000000 ] - [ -0.0111065000000000, 0.0000740200000000, 0.0000000000000000 ] - [ 0.0041842900000000, -0.0003795600000000, 0.0000000000000000 ] - [ 0.0000745100000000, -0.0004344500000000, 0.0000000000000000 ] - [ -0.0002311400000000, 0.0006562100000000, 0.0000000000000000 ] - [ -0.0080988000000000, -0.0011455800000000, 0.0000000000000000 ] - [ 0.0023956700000000, -0.0005663700000000, 0.0000000000000000 ] - [ 0.0015176000000000, -0.0020449000000000, 0.0000000000000000 ] - [ -0.0004013000000000, 0.0033167100000000, 0.0000000000000000 ] - [ -0.0012735000000000, -0.0024930500000000, 0.0000000000000000 ] - [ 0.0013910600000000, 0.0015130400000000, 0.0000000000000000 ] - [ -0.0090895900000000, 0.0027844100000000, 0.0000000000000000 ] - [ 0.0030217600000000, 0.0008200500000000, 0.0000000000000000 ] - [ 0.0008197700000000, -0.0014442100000000, -0.0003352800000000 ] - [ -0.0000270400000000, 0.0018748600000000, 0.0004901300000000 ] - [ -0.0059057300000000, 0.0011936200000000, -0.0013350900000000 ] - [ 0.0020423500000000, -0.0002454500000000, 0.0001009100000000 ] - [ -0.0033151000000000, 0.0007375100000000, 0.0039459800000000 ] - [ 0.0028346700000000, -0.0002187100000000, -0.0011494600000000 ] - [ 0.0000374800000000, -0.0004362400000000, 0.0000083300000000 ] - [ -0.0002419900000000, 0.0007220600000000, 0.0001297700000000 ] - [ -0.0049885400000000, -0.0017365400000000, -0.0027456600000000 ] - [ 0.0020180700000000, 0.0003027800000000, 0.0002499900000000 ] - [ -0.0005538700000000, -0.0019052700000000, 0.0007045400000000 ] - [ 0.0007263200000000, 0.0011407200000000, -0.0000710000000000 ] - [ -0.0039533900000000, 0.0019606200000000, 0.0000000000000000 ] - [ 0.0016909300000000, -0.0005162800000000, 0.0000000000000000 ] - [ 0.0010596200000000, -0.0017659200000000, 0.0000000000000000 ] - [ -0.0005441100000000, 0.0023745400000000, 0.0000000000000000 ] - [ -0.0008458100000000, 0.0028485200000000, 0.0000000000000000 ] - [ -0.0003067800000000, -0.0032601900000000, 0.0000000000000000 ] - [ 0.0072529300000000, -0.0000187200000000, 0.0000000000000000 ] - [ -0.0036461100000000, 0.0002209900000000, 0.0000000000000000 ] - [ 0.0028982500000000, 0.0002570300000000, 0.0000000000000000 ] - [ -0.0043147300000000, -0.0006060200000000, 0.0000000000000000 ] - [ 0.0012643200000000, 0.0018982100000000, 0.0000000000000000 ] - [ -0.0009334800000000, -0.0015836000000000, 0.0000000000000000 ] - [ 0.0049782700000000, -0.0038029700000000, 0.0000000000000000 ] - [ -0.0038926700000000, 0.0005003400000000, 0.0000000000000000 ] - [ -0.0006248800000000, 0.0014920900000000, 0.0000000000000000 ] - [ 0.0005113800000000, -0.0020686100000000, 0.0000000000000000 ] - [ 0.0683281900000000, -0.0000973500000000, 0.0000000000000000 ] - [ -0.0060583100000000, 0.0000232400000000, 0.0000000000000000 ] - [ -0.0004067400000000, 0.0032384800000000, 0.0000000000000000 ] - [ -0.0004465700000000, -0.0032624600000000, 0.0000000000000000 ] - [ -0.0100443500000000, 0.0102584900000000, 0.0000000000000000 ] - [ -0.0100961900000000, -0.0091980700000000, 0.0000000000000000 ] - [ 0.0067830000000000, 0.0005532800000000, 0.0000000000000000 ] - [ -0.0024286400000000, -0.0001527000000000, 0.0000000000000000 ] - [ 0.0049614500000000, 0.0001491200000000, -0.0009878600000000 ] - [ -0.0019671800000000, -0.0000506500000000, 0.0000259900000000 ] - [ -0.0060976200000000, 0.0058765900000000, -0.0035496300000000 ] - [ -0.0055159800000000, -0.0065537000000000, 0.0045923300000000 ] - [ 0.0049614500000000, 0.0001491200000000, 0.0009878600000000 ] - [ -0.0019671800000000, -0.0000506500000000, -0.0000259900000000 ] - [ -0.0060976200000000, 0.0058765900000000, 0.0035496300000000 ] - [ -0.0055159800000000, -0.0065537000000000, -0.0045923300000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001282900000000, 0.0000022600000000, -0.0010179700000000 ] - [ 0.0001290700000000, 0.0000004100000000, -0.0000633300000000 ] - [ 0.0001415000000000, -0.0000112500000000, -0.0027117300000000 ] - [ 0.0001271600000000, -0.0000008400000000, -0.0003704600000000 ] - [ 0.0005067100000000, 0.0004098100000000, 0.0010498200000000 ] - [ -0.0003096900000000, 0.0001413000000000, -0.0000189800000000 ] - [ -0.0001125200000000, 0.0001899800000000, -0.0000320400000000 ] - [ -0.0000530400000000, -0.0000717500000000, -0.0000277800000000 ] - [ -0.0006082600000000, 0.0002339200000000, 0.0010498200000000 ] - [ 0.0000886600000000, -0.0000100600000000, -0.0000277800000000 ] - [ 0.0000324800000000, -0.0003388500000000, -0.0000189800000000 ] - [ -0.0001082700000000, -0.0001924300000000, -0.0000320400000000 ] - [ -0.0000028400000000, 0.0000024900000000, -0.0011769800000000 ] - [ 0.0000035800000000, 0.0000012200000000, -0.0011769800000000 ] - [ -0.0000007400000000, -0.0000037100000000, -0.0011769800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000372100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089975500000000 ] - [ 0.0000007200000000, -0.0000000700000000, -0.0000665800000000 ] - [ -0.0000002900000000, 0.0000006600000000, -0.0000665800000000 ] - [ -0.0000004200000000, -0.0000005800000000, -0.0000665800000000 ] - [ -0.0000356200000000, 0.0000818100000000, -0.0000277800000000 ] - [ 0.0002772100000000, 0.0001975500000000, -0.0000189800000000 ] - [ 0.0001015500000000, -0.0006437300000000, 0.0010498200000000 ] - [ 0.0002207900000000, 0.0000024500000000, -0.0000320400000000 ] - [ -0.0000804900000000, -0.0001169200000000, -0.0027117300000000 ] - [ -0.0000621900000000, -0.0001122400000000, -0.0010179700000000 ] - [ -0.0000641800000000, -0.0001119800000000, -0.0000633300000000 ] - [ -0.0000643100000000, -0.0001097000000000, -0.0003704600000000 ] - [ -0.0000155200000000, -0.0000130500000000, 0.0048585300000000 ] - [ -0.0000094300000000, -0.0000143000000000, 0.0011597000000000 ] - [ -0.0000084200000000, -0.0000133800000000, 0.0000575400000000 ] - [ -0.0000077200000000, -0.0000158600000000, 0.0003987200000000 ] - [ -0.0000035400000000, 0.0000199700000000, 0.0048585300000000 ] - [ -0.0000073800000000, 0.0000139800000000, 0.0000575400000000 ] - [ -0.0000098700000000, 0.0000146200000000, 0.0003987200000000 ] - [ -0.0000076700000000, 0.0000153200000000, 0.0011597000000000 ] - [ 0.0000171000000000, -0.0000010100000000, 0.0011597000000000 ] - [ 0.0000158000000000, -0.0000006000000000, 0.0000575400000000 ] - [ 0.0000190700000000, -0.0000069200000000, 0.0048585300000000 ] - [ 0.0000176000000000, 0.0000012400000000, 0.0003987200000000 ] - [ 0.0002214800000000, -0.0000818700000000, 0.0000114100000000 ] - [ -0.0000924900000000, -0.0001984300000000, 0.0000155100000000 ] - [ 0.0001536500000000, 0.0008224200000000, 0.0009123700000000 ] - [ -0.0000347000000000, -0.0000023900000000, 0.0000105800000000 ] - [ -0.0007890600000000, -0.0002781500000000, 0.0009123700000000 ] - [ 0.0002180900000000, 0.0000191200000000, 0.0000155100000000 ] - [ 0.0000194200000000, -0.0000288600000000, 0.0000105800000000 ] - [ -0.0000398400000000, 0.0002327500000000, 0.0000114100000000 ] - [ 0.0006354100000000, -0.0005442700000000, 0.0009123700000000 ] - [ -0.0001816500000000, -0.0001508700000000, 0.0000114100000000 ] - [ -0.0001256000000000, 0.0001793100000000, 0.0000155100000000 ] - [ 0.0000152800000000, 0.0000312500000000, 0.0000105800000000 ] - [ -0.0000610100000000, 0.0001281700000000, -0.0027117300000000 ] - [ -0.0000648900000000, 0.0001115700000000, -0.0000633300000000 ] - [ -0.0000628500000000, 0.0001105400000000, -0.0003704600000000 ] - [ -0.0000661100000000, 0.0001099700000000, -0.0010179700000000 ] - [ -0.0000706300000000, -0.0000020700000000, 0.0004782600000000 ] - [ -0.0000751600000000, -0.0000039700000000, 0.0004732100000000 ] - [ -0.0000594400000000, 0.0000605800000000, 0.0140527000000000 ] - [ -0.0000722500000000, -0.0000000100000000, 0.0001541300000000 ] - [ 0.0000821800000000, 0.0000211900000000, 0.0140527000000000 ] - [ 0.0000335200000000, 0.0000622000000000, 0.0004782600000000 ] - [ 0.0000341400000000, 0.0000670800000000, 0.0004732100000000 ] - [ 0.0000361200000000, 0.0000625700000000, 0.0001541300000000 ] - [ -0.0000227400000000, -0.0000817600000000, 0.0140527000000000 ] - [ 0.0000410200000000, -0.0000631100000000, 0.0004732100000000 ] - [ 0.0000361300000000, -0.0000625600000000, 0.0001541300000000 ] - [ 0.0000371000000000, -0.0000601300000000, 0.0004782600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0340716900000000 ] - [ -0.0000005400000000, 0.0000004300000000, -0.0002242800000000 ] - [ -0.0000001000000000, -0.0000006800000000, -0.0002242800000000 ] - [ 0.0000006400000000, 0.0000002500000000, -0.0002242800000000 ] - [ -0.0000107000000000, 0.0000139400000000, -0.0037523900000000 ] - [ 0.0000174200000000, 0.0000023000000000, -0.0037523900000000 ] - [ -0.0000067200000000, -0.0000162400000000, -0.0037523900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001291200000000 ] - [ 0.0007534800000000, 0.0035866800000000, 0.0001698300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000285900000000 ] - [ 0.0027294100000000, -0.0024458700000000, 0.0001698300000000 ] - [ -0.0034828900000000, -0.0011408100000000, 0.0001698300000000 ] - [ -0.0007588800000000, -0.0035930000000000, 0.0000750800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000376100000000 ] - [ -0.0027321900000000, 0.0024537100000000, 0.0000750800000000 ] - [ 0.0034910700000000, 0.0011392900000000, 0.0000750800000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0120696600000000, 0.0000000000000000, -0.0075669600000000 ] - [ -0.0035209900000000, 0.0000000000000000, -0.0005482700000000 ] - [ 0.0001497700000000, 0.0008415700000000, -0.0000361600000000 ] - [ 0.0001497700000000, -0.0008415700000000, -0.0000361600000000 ] - [ 0.0003579500000000, 0.0017219500000000, 0.0000501200000000 ] - [ -0.0009002000000000, -0.0009608400000000, -0.0000737700000000 ] - [ 0.0024426000000000, 0.0015917800000000, -0.0002080500000000 ] - [ -0.0015680800000000, -0.0003133900000000, 0.0000096800000000 ] - [ 0.0024426000000000, -0.0015917800000000, -0.0002080500000000 ] - [ -0.0015680800000000, 0.0003133900000000, 0.0000096800000000 ] - [ -0.0009002000000000, 0.0009608400000000, -0.0000737700000000 ] - [ 0.0003579500000000, -0.0017219500000000, 0.0000501200000000 ] - [ -0.0020986000000000, -0.0023392900000000, 0.0006646000000000 ] - [ -0.0017100700000000, 0.0029844300000000, -0.0010124500000000 ] - [ -0.0010186900000000, -0.0000554300000000, -0.0000004400000000 ] - [ 0.0027105100000000, -0.0000166500000000, 0.0003541100000000 ] - [ 0.0027105100000000, 0.0000166500000000, 0.0003541100000000 ] - [ -0.0010186900000000, 0.0000554300000000, -0.0000004400000000 ] - [ -0.0020986000000000, 0.0023392900000000, 0.0006646000000000 ] - [ -0.0017100700000000, -0.0029844300000000, -0.0010124500000000 ] - [ -0.0023197200000000, 0.0000000000000000, -0.0001374400000000 ] - [ -0.0000407500000000, 0.0000000000000000, 0.0003708500000000 ] - [ 0.0001616800000000, -0.0002545700000000, 0.0000192800000000 ] - [ 0.0001616800000000, 0.0002545700000000, 0.0000192800000000 ] - [ -0.0002528000000000, -0.0020904700000000, 0.0002728800000000 ] - [ -0.0004880800000000, 0.0013533300000000, -0.0000435600000000 ] - [ -0.0022461000000000, -0.0000046500000000, 0.0000769000000000 ] - [ 0.0078016700000000, 0.0020968700000000, 0.0035981200000000 ] - [ 0.0001451400000000, -0.0020020600000000, -0.0003667000000000 ] - [ -0.0006136000000000, 0.0015620300000000, 0.0000343200000000 ] - [ -0.0022129700000000, 0.0000518800000000, -0.0000837900000000 ] - [ 0.0085608500000000, 0.0027806200000000, -0.0031553500000000 ] - [ 0.0085608500000000, -0.0027806200000000, -0.0031553500000000 ] - [ -0.0022129700000000, -0.0000518800000000, -0.0000837900000000 ] - [ 0.0001451400000000, 0.0020020600000000, -0.0003667000000000 ] - [ -0.0006136000000000, -0.0015620300000000, 0.0000343200000000 ] - [ 0.0138161500000000, 0.0000000000000000, 0.0067110400000000 ] - [ -0.0032791900000000, 0.0000000000000000, 0.0007312400000000 ] - [ 0.0000286000000000, 0.0006301900000000, 0.0000471800000000 ] - [ 0.0000286000000000, -0.0006301900000000, 0.0000471800000000 ] - [ -0.0039350000000000, 0.0000000000000000, 0.0003704200000000 ] - [ 0.0029537900000000, 0.0000000000000000, -0.0018486300000000 ] - [ 0.0002048400000000, -0.0003663900000000, -0.0000197100000000 ] - [ 0.0002048400000000, 0.0003663900000000, -0.0000197100000000 ] - [ 0.0002510600000000, 0.0025788000000000, -0.0001653100000000 ] - [ -0.0010131600000000, -0.0010130500000000, 0.0000712900000000 ] - [ 0.0053473000000000, 0.0012373400000000, 0.0009574400000000 ] - [ -0.0017446100000000, -0.0004772700000000, -0.0000078200000000 ] - [ 0.0053473000000000, -0.0012373400000000, 0.0009574400000000 ] - [ -0.0017446100000000, 0.0004772700000000, -0.0000078200000000 ] - [ -0.0010131600000000, 0.0010130500000000, 0.0000712900000000 ] - [ 0.0002510600000000, -0.0025788000000000, -0.0001653100000000 ] - [ 0.0078016700000000, -0.0020968700000000, 0.0035981200000000 ] - [ -0.0022461000000000, 0.0000046500000000, 0.0000769000000000 ] - [ -0.0002528000000000, 0.0020904700000000, 0.0002728800000000 ] - [ -0.0004880800000000, -0.0013533300000000, -0.0000435600000000 ] - [ 0.0075877200000000, 0.0000000000000000, -0.0026409400000000 ] - [ 0.0086041700000000, 0.0000000000000000, 0.0099587200000000 ] - [ -0.0002919700000000, 0.0003627500000000, -0.0000666100000000 ] - [ -0.0002919700000000, -0.0003627500000000, -0.0000666100000000 ] - [ -0.0029073500000000, 0.0067707500000000, -0.0050044300000000 ] - [ 0.0031323900000000, -0.0016525200000000, 0.0002049300000000 ] - [ 0.0026400600000000, -0.0017797800000000, -0.0001322400000000 ] - [ -0.0011542800000000, 0.0051787000000000, 0.0013080600000000 ] - [ -0.0011542800000000, -0.0051787000000000, 0.0013080600000000 ] - [ 0.0026400600000000, 0.0017797800000000, -0.0001322400000000 ] - [ -0.0029073500000000, -0.0067707500000000, -0.0050044300000000 ] - [ 0.0031323900000000, 0.0016525200000000, 0.0002049300000000 ] - [ -0.0049664000000000, -0.0005430200000000, 0.0007532300000000 ] - [ 0.0019679900000000, -0.0000416000000000, -0.0000001100000000 ] - [ 0.0060989700000000, -0.0062748600000000, 0.0027445100000000 ] - [ 0.0055223400000000, 0.0061628900000000, -0.0034684200000000 ] - [ 0.0060989700000000, 0.0062748600000000, 0.0027445100000000 ] - [ 0.0055223400000000, -0.0061628900000000, -0.0034684200000000 ] - [ 0.0019679900000000, 0.0000416000000000, -0.0000001100000000 ] - [ -0.0049664000000000, 0.0005430200000000, 0.0007532300000000 ] - [ -0.0712804300000000, 0.0000000000000000, 0.0000019200000000 ] - [ 0.0054063900000000, 0.0000000000000000, -0.0000071100000000 ] - [ 0.0005071400000000, -0.0028272200000000, 0.0000431400000000 ] - [ 0.0005071400000000, 0.0028272200000000, 0.0000431400000000 ] - [ -0.0168757400000000, 0.0000000000000000, -0.0000441000000000 ] - [ 0.0045249400000000, 0.0000000000000000, 0.0000067100000000 ] - [ 0.0003006000000000, -0.0024404300000000, -0.0000436000000000 ] - [ 0.0003006000000000, 0.0024404300000000, -0.0000436000000000 ]- atom: 77 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0114200900000000, 0.0000000000000000, 0.0070647500000000 ] - [ 0.0038192600000000, 0.0000000000000000, 0.0005487300000000 ] - [ 0.0001311200000000, -0.0008391000000000, 0.0000325400000000 ] - [ 0.0001311200000000, 0.0008391000000000, 0.0000325400000000 ] - [ -0.0004652600000000, -0.0015516500000000, -0.0000681900000000 ] - [ 0.0008044900000000, 0.0011236900000000, 0.0000524200000000 ] - [ -0.0025251400000000, -0.0014284100000000, 0.0001858400000000 ] - [ 0.0014752400000000, 0.0004813300000000, -0.0000173700000000 ] - [ -0.0025251400000000, 0.0014284100000000, 0.0001858400000000 ] - [ 0.0014752400000000, -0.0004813300000000, -0.0000173700000000 ] - [ 0.0008044900000000, -0.0011236900000000, 0.0000524200000000 ] - [ -0.0004652600000000, 0.0015516500000000, -0.0000681900000000 ] - [ 0.0021178500000000, 0.0023307600000000, -0.0006605200000000 ] - [ 0.0017146500000000, -0.0030038200000000, 0.0010220900000000 ] - [ 0.0010321200000000, 0.0000656300000000, -0.0000003700000000 ] - [ -0.0026934900000000, 0.0000086100000000, -0.0003553600000000 ] - [ -0.0026934900000000, -0.0000086100000000, -0.0003553600000000 ] - [ 0.0010321200000000, -0.0000656300000000, -0.0000003700000000 ] - [ 0.0021178500000000, -0.0023307600000000, -0.0006605200000000 ] - [ 0.0017146500000000, 0.0030038200000000, 0.0010220900000000 ] - [ 0.0025152600000000, 0.0000000000000000, 0.0001209500000000 ] - [ 0.0002103500000000, 0.0000000000000000, -0.0003848600000000 ] - [ 0.0000288400000000, 0.0002599800000000, -0.0000395400000000 ] - [ 0.0000288400000000, -0.0002599800000000, -0.0000395400000000 ] - [ 0.0001320200000000, 0.0018781200000000, -0.0002756900000000 ] - [ 0.0003591400000000, -0.0015774500000000, 0.0000418300000000 ] - [ 0.0021218900000000, -0.0002048700000000, -0.0000771800000000 ] - [ -0.0079579300000000, -0.0024054200000000, -0.0037151600000000 ] - [ -0.0001549000000000, 0.0019762300000000, 0.0003673300000000 ] - [ 0.0005972800000000, -0.0015938700000000, -0.0000352100000000 ] - [ 0.0021972300000000, -0.0000749400000000, 0.0000811600000000 ] - [ -0.0086284000000000, -0.0029287200000000, 0.0032742000000000 ] - [ -0.0086284000000000, 0.0029287200000000, 0.0032742000000000 ] - [ 0.0021972300000000, 0.0000749400000000, 0.0000811600000000 ] - [ -0.0001549000000000, -0.0019762300000000, 0.0003673300000000 ] - [ 0.0005972800000000, 0.0015938700000000, -0.0000352100000000 ] - [ -0.0132647100000000, 0.0000000000000000, -0.0061559200000000 ] - [ 0.0033131800000000, 0.0000000000000000, -0.0007368600000000 ] - [ -0.0000027300000000, -0.0006265900000000, -0.0000482200000000 ] - [ -0.0000027300000000, 0.0006265900000000, -0.0000482200000000 ] - [ 0.0040980000000000, 0.0000000000000000, -0.0003495500000000 ] - [ -0.0034905100000000, 0.0000000000000000, 0.0018961800000000 ] - [ -0.0000141600000000, 0.0003720300000000, 0.0000388200000000 ] - [ -0.0000141600000000, -0.0003720300000000, 0.0000388200000000 ] - [ -0.0003585600000000, -0.0024178500000000, 0.0001841100000000 ] - [ 0.0009174600000000, 0.0011757400000000, -0.0000506500000000 ] - [ -0.0053348200000000, -0.0012228800000000, -0.0009310100000000 ] - [ 0.0016528000000000, 0.0006472300000000, 0.0000148900000000 ] - [ -0.0053348200000000, 0.0012228800000000, -0.0009310100000000 ] - [ 0.0016528000000000, -0.0006472300000000, 0.0000148900000000 ] - [ 0.0009174600000000, -0.0011757400000000, -0.0000506500000000 ] - [ -0.0003585600000000, 0.0024178500000000, 0.0001841100000000 ] - [ -0.0079579300000000, 0.0024054200000000, -0.0037151600000000 ] - [ 0.0021218900000000, 0.0002048700000000, -0.0000771800000000 ] - [ 0.0001320200000000, -0.0018781200000000, -0.0002756900000000 ] - [ 0.0003591400000000, 0.0015774500000000, 0.0000418300000000 ] - [ -0.0077278500000000, 0.0000000000000000, 0.0026032700000000 ] - [ -0.0088175800000000, 0.0000000000000000, -0.0100665300000000 ] - [ 0.0001300600000000, -0.0003739800000000, 0.0000737500000000 ] - [ 0.0001300600000000, 0.0003739800000000, 0.0000737500000000 ] - [ 0.0029125500000000, -0.0066503500000000, 0.0050077700000000 ] - [ -0.0030762400000000, 0.0017745200000000, -0.0002030000000000 ] - [ -0.0025839400000000, 0.0018780900000000, 0.0001352700000000 ] - [ 0.0012409600000000, -0.0050501900000000, -0.0013138400000000 ] - [ 0.0012409600000000, 0.0050501900000000, -0.0013138400000000 ] - [ -0.0025839400000000, -0.0018780900000000, 0.0001352700000000 ] - [ 0.0029125500000000, 0.0066503500000000, 0.0050077700000000 ] - [ -0.0030762400000000, -0.0017745200000000, -0.0002030000000000 ] - [ 0.0049578700000000, 0.0005091200000000, -0.0007589300000000 ] - [ -0.0019663400000000, 0.0000520900000000, -0.0000001300000000 ] - [ -0.0060865000000000, 0.0062289200000000, -0.0027171300000000 ] - [ -0.0055253100000000, -0.0062073400000000, 0.0035054200000000 ] - [ -0.0060865000000000, -0.0062289200000000, -0.0027171300000000 ] - [ -0.0055253100000000, 0.0062073400000000, 0.0035054200000000 ] - [ -0.0019663400000000, -0.0000520900000000, -0.0000001300000000 ] - [ 0.0049578700000000, -0.0005091200000000, -0.0007589300000000 ] - [ 0.0711406700000000, 0.0000000000000000, 0.0000215800000000 ] - [ -0.0053956400000000, 0.0000000000000000, 0.0000756600000000 ] - [ -0.0005060300000000, 0.0028242500000000, 0.0000260800000000 ] - [ -0.0005060300000000, -0.0028242500000000, 0.0000260800000000 ] - [ 0.0168471900000000, 0.0000000000000000, -0.0000602600000000 ] - [ -0.0045186600000000, 0.0000000000000000, -0.0000759200000000 ] - [ -0.0002982700000000, 0.0024355800000000, -0.0000266100000000 ] - [ -0.0002982700000000, -0.0024355800000000, -0.0000266100000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0063934500000000, 0.0000000000000000, 0.0103347600000000 ] - [ -0.0003562600000000, 0.0000000000000000, 0.0000072400000000 ] - [ -0.0000292100000000, 0.0001864900000000, -0.0000043500000000 ] - [ -0.0000292100000000, -0.0001864900000000, -0.0000043500000000 ] - [ 0.0000209800000000, -0.0000363400000000, -0.0020303600000000 ] - [ -0.0001176700000000, 0.0000366100000000, -0.0005522700000000 ] - [ -0.0004051200000000, 0.0007016900000000, -0.0042081100000000 ] - [ 0.0000271300000000, 0.0001202100000000, -0.0005522700000000 ] - [ -0.0004051200000000, -0.0007016900000000, -0.0042081100000000 ] - [ 0.0000271300000000, -0.0001202100000000, -0.0005522700000000 ] - [ -0.0001176700000000, -0.0000366100000000, -0.0005522700000000 ] - [ 0.0000209800000000, 0.0000363400000000, -0.0020303600000000 ] - [ 0.0011679200000000, 0.0016047300000000, -0.0000393100000000 ] - [ -0.0019736900000000, 0.0002090800000000, -0.0000393100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000023700000000 ] - [ 0.0008057800000000, -0.0018138100000000, -0.0000393100000000 ] - [ 0.0008057800000000, 0.0018138100000000, -0.0000393100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000023700000000 ] - [ 0.0011679200000000, -0.0016047300000000, -0.0000393100000000 ] - [ -0.0019736900000000, -0.0002090800000000, -0.0000393100000000 ] - [ -0.0000419600000000, 0.0000000000000000, -0.0020303600000000 ] - [ 0.0008102400000000, 0.0000000000000000, -0.0042081100000000 ] - [ 0.0000905400000000, -0.0000836000000000, -0.0005522700000000 ] - [ 0.0000905400000000, 0.0000836000000000, -0.0005522700000000 ] - [ 0.0001781300000000, 0.0003085300000000, 0.0000072400000000 ] - [ -0.0001469000000000, 0.0001185400000000, -0.0000043500000000 ] - [ 0.0001761100000000, -0.0000679500000000, -0.0000043500000000 ] - [ 0.0031967200000000, 0.0055368900000000, 0.0103347600000000 ] - [ -0.0002130400000000, -0.0003689900000000, 0.0000477500000000 ] - [ 0.0000699000000000, -0.0003326500000000, 0.0000036100000000 ] - [ -0.0003230400000000, -0.0001057900000000, 0.0000036100000000 ] - [ -0.0031816100000000, -0.0055107000000000, 0.0094177100000000 ] - [ -0.0031816100000000, 0.0055107000000000, 0.0094177100000000 ] - [ -0.0003230400000000, 0.0001057900000000, 0.0000036100000000 ] - [ -0.0002130400000000, 0.0003689900000000, 0.0000477500000000 ] - [ 0.0000699000000000, 0.0003326500000000, 0.0000036100000000 ] - [ 0.0063632100000000, 0.0000000000000000, 0.0094177100000000 ] - [ 0.0004260700000000, 0.0000000000000000, 0.0000477500000000 ] - [ 0.0002531300000000, -0.0002268700000000, 0.0000036100000000 ] - [ 0.0002531300000000, 0.0002268700000000, 0.0000036100000000 ] - [ -0.0000270900000000, 0.0000000000000000, 0.0020779600000000 ] - [ -0.0000187000000000, 0.0000000000000000, 0.0061910400000000 ] - [ 0.0000890300000000, -0.0000748400000000, 0.0005455700000000 ] - [ 0.0000890300000000, 0.0000748400000000, 0.0005455700000000 ] - [ 0.0000135500000000, -0.0000234600000000, 0.0020779600000000 ] - [ -0.0001093300000000, 0.0000396900000000, 0.0005455700000000 ] - [ 0.0000093500000000, -0.0000161900000000, 0.0061910400000000 ] - [ 0.0000202900000000, 0.0001145200000000, 0.0005455700000000 ] - [ 0.0000093500000000, 0.0000161900000000, 0.0061910400000000 ] - [ 0.0000202900000000, -0.0001145200000000, 0.0005455700000000 ] - [ -0.0001093300000000, -0.0000396900000000, 0.0005455700000000 ] - [ 0.0000135500000000, 0.0000234600000000, 0.0020779600000000 ] - [ 0.0031967200000000, -0.0055368900000000, 0.0103347600000000 ] - [ 0.0001761100000000, 0.0000679500000000, -0.0000043500000000 ] - [ 0.0001781300000000, -0.0003085300000000, 0.0000072400000000 ] - [ -0.0001469000000000, -0.0001185400000000, -0.0000043500000000 ] - [ -0.0066944500000000, 0.0000000000000000, 0.0003419400000000 ] - [ 0.0072199300000000, 0.0000000000000000, 0.0015158100000000 ] - [ -0.0001926700000000, -0.0007428200000000, 0.0000095700000000 ] - [ -0.0001926700000000, 0.0007428200000000, 0.0000095700000000 ] - [ -0.0036099700000000, -0.0062526400000000, 0.0015158100000000 ] - [ 0.0007396300000000, -0.0002045600000000, 0.0000095700000000 ] - [ -0.0005469700000000, 0.0005382600000000, 0.0000095700000000 ] - [ 0.0033472300000000, 0.0057975700000000, 0.0003419400000000 ] - [ 0.0033472300000000, -0.0057975700000000, 0.0003419400000000 ] - [ -0.0005469700000000, -0.0005382600000000, 0.0000095700000000 ] - [ -0.0036099700000000, 0.0062526400000000, 0.0015158100000000 ] - [ 0.0007396300000000, 0.0002045600000000, 0.0000095700000000 ] - [ 0.0010259300000000, 0.0047080600000000, 0.0001103000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000050500000000 ] - [ 0.0035643400000000, -0.0032425100000000, 0.0001103000000000 ] - [ -0.0045902700000000, -0.0014655500000000, 0.0001103000000000 ] - [ 0.0035643400000000, 0.0032425100000000, 0.0001103000000000 ] - [ -0.0045902700000000, 0.0014655500000000, 0.0001103000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000050500000000 ] - [ 0.0010259300000000, -0.0047080600000000, 0.0001103000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1153490600000000 ] - [ -0.0000322400000000, 0.0000000000000000, -0.0004544000000000 ] - [ 0.0000161200000000, -0.0000279200000000, -0.0004544000000000 ] - [ 0.0000161200000000, 0.0000279200000000, -0.0004544000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0438354400000000 ] - [ -0.0000330000000000, 0.0000000000000000, 0.0004552200000000 ] - [ 0.0000165000000000, -0.0000285800000000, 0.0004552200000000 ] - [ 0.0000165000000000, 0.0000285800000000, 0.0004552200000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0071728700000000, 0.0000000000000000, -0.0109204700000000 ] - [ 0.0006139800000000, 0.0000000000000000, -0.0000150900000000 ] - [ 0.0002877200000000, -0.0001874300000000, 0.0000009800000000 ] - [ 0.0002877200000000, 0.0001874300000000, 0.0000009800000000 ] - [ -0.0001138600000000, 0.0001972100000000, 0.0019870300000000 ] - [ 0.0000237200000000, 0.0001247600000000, 0.0005062500000000 ] - [ 0.0002962500000000, -0.0005131100000000, 0.0041623800000000 ] - [ -0.0001199100000000, 0.0000418400000000, 0.0005062500000000 ] - [ 0.0002962500000000, 0.0005131100000000, 0.0041623800000000 ] - [ -0.0001199100000000, -0.0000418400000000, 0.0005062500000000 ] - [ 0.0000237200000000, -0.0001247600000000, 0.0005062500000000 ] - [ -0.0001138600000000, -0.0001972100000000, 0.0019870300000000 ] - [ -0.0011712400000000, -0.0016128000000000, 0.0000318200000000 ] - [ 0.0019823500000000, -0.0002079200000000, 0.0000318200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000010500000000 ] - [ -0.0008111100000000, 0.0018207300000000, 0.0000318200000000 ] - [ -0.0008111100000000, -0.0018207300000000, 0.0000318200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000010500000000 ] - [ -0.0011712400000000, 0.0016128000000000, 0.0000318200000000 ] - [ 0.0019823500000000, 0.0002079200000000, 0.0000318200000000 ] - [ 0.0002277200000000, 0.0000000000000000, 0.0019870300000000 ] - [ -0.0005924900000000, 0.0000000000000000, 0.0041623800000000 ] - [ 0.0000961800000000, 0.0000829200000000, 0.0005062500000000 ] - [ 0.0000961800000000, -0.0000829200000000, 0.0005062500000000 ] - [ -0.0003069900000000, -0.0005317200000000, -0.0000150900000000 ] - [ 0.0000184600000000, -0.0003428900000000, 0.0000009800000000 ] - [ -0.0003061800000000, -0.0001554600000000, 0.0000009800000000 ] - [ -0.0035864300000000, -0.0062118900000000, -0.0109204700000000 ] - [ 0.0001984600000000, 0.0003437400000000, -0.0000412100000000 ] - [ -0.0000858100000000, 0.0003051900000000, -0.0000034000000000 ] - [ 0.0003072100000000, 0.0000782800000000, -0.0000034000000000 ] - [ 0.0029033300000000, 0.0050287200000000, -0.0089765700000000 ] - [ 0.0029033300000000, -0.0050287200000000, -0.0089765700000000 ] - [ 0.0003072100000000, -0.0000782800000000, -0.0000034000000000 ] - [ 0.0001984600000000, -0.0003437400000000, -0.0000412100000000 ] - [ -0.0000858100000000, -0.0003051900000000, -0.0000034000000000 ] - [ -0.0058066600000000, 0.0000000000000000, -0.0089765700000000 ] - [ -0.0003969100000000, 0.0000000000000000, -0.0000412100000000 ] - [ -0.0002214000000000, 0.0002269100000000, -0.0000034000000000 ] - [ -0.0002214000000000, -0.0002269100000000, -0.0000034000000000 ] - [ 0.0002158100000000, 0.0000000000000000, -0.0020363000000000 ] - [ 0.0001590100000000, 0.0000000000000000, -0.0061614100000000 ] - [ 0.0000973400000000, 0.0000761700000000, -0.0005006100000000 ] - [ 0.0000973400000000, -0.0000761700000000, -0.0005006100000000 ] - [ -0.0001079100000000, 0.0001869000000000, -0.0020363000000000 ] - [ 0.0000173000000000, 0.0001223900000000, -0.0005006100000000 ] - [ -0.0000795000000000, 0.0001377000000000, -0.0061614100000000 ] - [ -0.0001146400000000, 0.0000462100000000, -0.0005006100000000 ] - [ -0.0000795000000000, -0.0001377000000000, -0.0061614100000000 ] - [ -0.0001146400000000, -0.0000462100000000, -0.0005006100000000 ] - [ 0.0000173000000000, -0.0001223900000000, -0.0005006100000000 ] - [ -0.0001079100000000, -0.0001869000000000, -0.0020363000000000 ] - [ -0.0035864300000000, 0.0062118900000000, -0.0109204700000000 ] - [ -0.0003061800000000, 0.0001554600000000, 0.0000009800000000 ] - [ -0.0003069900000000, 0.0005317200000000, -0.0000150900000000 ] - [ 0.0000184600000000, 0.0003428900000000, 0.0000009800000000 ] - [ 0.0065819100000000, 0.0000000000000000, -0.0003297800000000 ] - [ -0.0074078800000000, 0.0000000000000000, -0.0014465700000000 ] - [ 0.0000486500000000, 0.0007447600000000, -0.0000026700000000 ] - [ 0.0000486500000000, -0.0007447600000000, -0.0000026700000000 ] - [ 0.0037039400000000, 0.0064154100000000, -0.0014465700000000 ] - [ -0.0006693000000000, 0.0003302400000000, -0.0000026700000000 ] - [ 0.0006206500000000, -0.0004145100000000, -0.0000026700000000 ] - [ -0.0032909500000000, -0.0057001000000000, -0.0003297800000000 ] - [ -0.0032909500000000, 0.0057001000000000, -0.0003297800000000 ] - [ 0.0006206500000000, 0.0004145100000000, -0.0000026700000000 ] - [ 0.0037039400000000, -0.0064154100000000, -0.0014465700000000 ] - [ -0.0006693000000000, -0.0003302400000000, -0.0000026700000000 ] - [ -0.0010210400000000, -0.0047056200000000, -0.0001349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000037100000000 ] - [ -0.0035646600000000, 0.0032370600000000, -0.0001349300000000 ] - [ 0.0045857100000000, 0.0014685600000000, -0.0001349300000000 ] - [ -0.0035646600000000, -0.0032370600000000, -0.0001349300000000 ] - [ 0.0045857100000000, -0.0014685600000000, -0.0001349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000037100000000 ] - [ -0.0010210400000000, 0.0047056200000000, -0.0001349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1157397600000000 ] - [ 0.0000348600000000, 0.0000000000000000, 0.0005172100000000 ] - [ -0.0000174300000000, 0.0000301900000000, 0.0005172100000000 ] - [ -0.0000174300000000, -0.0000301900000000, 0.0005172100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0437943900000000 ] - [ 0.0000338200000000, 0.0000000000000000, -0.0005190900000000 ] - [ -0.0000169100000000, 0.0000292900000000, -0.0005190900000000 ] - [ -0.0000169100000000, -0.0000292900000000, -0.0005190900000000 ]