# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2026452b-34cc-4c60-873b-cf2d457d34f2/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 BaAlBO3F2 / P6_3/m (176) / materials id 10510](https://mdr.nims.go.jp/datasets/c7dfb94a-6d94-4a30-8c14-2ef4cd42f57d) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.884565430000000, 0.000000010000000, 0.000000000000000 ] # a - [ -2.442282720000000, 4.230157740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.335277220000000 ] # c points: - symbol: B # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 10.811000 - symbol: O # 3 coordinates: [ 0.323825650000000, 0.379807510000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.620192490000000, 0.944018140000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.944018140000000, 0.323825650000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.379807510000000, 0.055981860000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.055981860000000, 0.676174350000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.676174350000000, 0.620192490000000, 0.750000000000000 ] mass: 15.999400 - symbol: F # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052478890000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552478890000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447521110000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947521110000000 ] mass: 18.998403 - symbol: Al # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.204726502930274, 0.118198902065680, 0.000000000000000 ] # a* - [ -0.000000000483969, 0.236397803647391, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107120546764009 ] # c*unit_cell: lattice: - [ 4.884565430000000, 0.000000010000000, 0.000000000000000 ] # a - [ -2.442282720000000, 4.230157740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.335277220000000 ] # c points: - symbol: B # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.323825650000000, 0.379807510000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.620192490000000, 0.944018140000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.944018140000000, 0.323825650000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.379807510000000, 0.055981860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.055981860000000, 0.676174350000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.676174350000000, 0.620192490000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052478890000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552478890000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447521110000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947521110000000 ] mass: 18.998403 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 16supercell: lattice: - [ 9.769130860000001, 0.000000020000000, 0.000000000000000 ] # a - [ -4.884565440000000, 8.460315480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.670554440000000 ] # c points: - symbol: B # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.161912825000000, 0.189903755000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.661912825000000, 0.189903755000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.161912825000000, 0.689903755000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.661912825000000, 0.689903755000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.161912825000000, 0.189903755000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.661912825000000, 0.189903755000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.161912825000000, 0.689903755000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.661912825000000, 0.689903755000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.310096245000000, 0.472009070000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.810096245000000, 0.472009070000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.310096245000000, 0.972009070000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.810096245000000, 0.972009070000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.310096245000000, 0.472009070000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.810096245000000, 0.472009070000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.310096245000000, 0.972009070000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.810096245000000, 0.972009070000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.472009070000000, 0.161912825000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.972009070000000, 0.161912825000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.472009070000000, 0.661912825000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.972009070000000, 0.661912825000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.472009070000000, 0.161912825000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.972009070000000, 0.161912825000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.472009070000000, 0.661912825000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.972009070000000, 0.661912825000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.189903755000000, 0.027990930000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.689903755000000, 0.027990930000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.189903755000000, 0.527990930000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.689903755000000, 0.527990930000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.189903755000000, 0.027990930000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.689903755000000, 0.027990930000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.189903755000000, 0.527990930000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.689903755000000, 0.527990930000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.027990930000000, 0.338087175000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.527990930000000, 0.338087175000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.027990930000000, 0.838087175000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.527990930000000, 0.838087175000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.027990930000000, 0.338087175000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.527990930000000, 0.338087175000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.027990930000000, 0.838087175000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.527990930000000, 0.838087175000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.338087175000000, 0.310096245000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.838087175000000, 0.310096245000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.338087175000000, 0.810096245000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.838087175000000, 0.810096245000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.338087175000000, 0.310096245000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.838087175000000, 0.310096245000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.338087175000000, 0.810096245000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.838087175000000, 0.810096245000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.026239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.026239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.026239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.026239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.526239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.526239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.526239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.526239445000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.276239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.276239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.276239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.276239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.776239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.776239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.776239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.776239445000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.223760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.223760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.223760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.223760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.723760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.723760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.723760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.723760555000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.473760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.473760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.473760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.473760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.973760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.973760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.973760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.973760555000000 ] mass: 18.998403 reduced_to: 89 - symbol: Al # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 121born_effective_charge:- # 1 (B) - [ 2.759212280000000, -0.016779780000000, 0.000000000000000 ] - [ 0.016779780000000, 2.759212280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.761263400000000 ]- # 2 (B) - [ 2.759212280000000, -0.016779780000000, 0.000000000000000 ] - [ 0.016779780000000, 2.759212280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.761263400000000 ]- # 3 (O) - [ -1.871915110000000, 0.473559550000000, 0.000000000000000 ] - [ 0.483194150000000, -2.101083570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223807030000000 ]- # 4 (O) - [ -1.629504950327649, -0.343238578101396, 0.000000000000000 ] - [ -0.333603979998906, -2.343493729672351, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223807030000000 ]- # 5 (O) - [ -2.458077959684855, -0.144772870884526, 0.000000000000000 ] - [ -0.135138270989020, -1.514920720315144, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223807030000000 ]- # 6 (O) - [ -1.629504950327649, -0.343238578101396, 0.000000000000000 ] - [ -0.333603979998906, -2.343493729672351, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223807030000000 ]- # 7 (O) - [ -2.458077959684855, -0.144772870884526, 0.000000000000000 ] - [ -0.135138270989020, -1.514920720315144, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223807030000000 ]- # 8 (O) - [ -1.871915110000000, 0.473559550000000, 0.000000000000000 ] - [ 0.483194150000000, -2.101083570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.223807030000000 ]- # 9 (F) - [ -1.159665400000000, -0.030299420000000, 0.000000000000000 ] - [ 0.030299420000000, -1.159665400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.369137360000000 ]- # 10 (F) - [ -1.159665400063067, -0.030299419981584, 0.000000000000000 ] - [ 0.030299420018415, -1.159665399936933, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.369137360000000 ]- # 11 (F) - [ -1.159665400063067, -0.030299419981584, 0.000000000000000 ] - [ 0.030299420018415, -1.159665399936933, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.369137360000000 ]- # 12 (F) - [ -1.159665400000000, -0.030299420000000, 0.000000000000000 ] - [ 0.030299420000000, -1.159665400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.369137360000000 ]- # 13 (Al) - [ 2.838598730000000, 0.134589180000000, 0.000000000000000 ] - [ -0.134589180000000, 2.838598730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.803911150000000 ]- # 14 (Al) - [ 2.838598730000000, 0.134589180000000, 0.000000000000000 ] - [ -0.134589180000000, 2.838598730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.803911150000000 ]- # 15 (Ba) - [ 2.681017820000000, -0.042758640000000, 0.000000000000000 ] - [ 0.042758640000000, 2.681017820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.844521260000000 ]- # 16 (Ba) - [ 2.681017819911000, -0.042758639974012, 0.000000000000000 ] - [ 0.042758640025988, 2.681017820089000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.844521260000000 ]dielectric_constant: - [ 2.891861400000000, -0.000000140000000, 0.000000000000000 ] - [ 0.000000140000000, 2.891861400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.742783290000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000204727, 0.0000000000000000 ] forces: - [ -0.5023360800000000, -0.0004522200000000, 0.0000000000000000 ] - [ 0.0120437400000000, -0.0007157800000000, 0.0000000000000000 ] - [ 0.0027700100000000, -0.0046031400000000, 0.0000000000000000 ] - [ 0.0040021700000000, 0.0053111000000000, 0.0000000000000000 ] - [ -0.0001235300000000, -0.0000023700000000, 0.0000000000000000 ] - [ 0.0001091700000000, 0.0000108200000000, 0.0000000000000000 ] - [ 0.0000185900000000, -0.0000685800000000, 0.0000000000000000 ] - [ -0.0000044000000000, 0.0000494700000000, 0.0000000000000000 ] - [ 0.0004444600000000, -0.0002567600000000, 0.0007767900000000 ] - [ -0.0006402800000000, 0.0008918400000000, -0.0012567300000000 ] - [ -0.0010967300000000, -0.0006286800000000, 0.0004811800000000 ] - [ 0.0017738400000000, 0.0000045200000000, 0.0000000500000000 ] - [ 0.0004444600000000, -0.0002567600000000, -0.0007767900000000 ] - [ -0.0006402800000000, 0.0008918400000000, 0.0012567300000000 ] - [ -0.0010967300000000, -0.0006286800000000, -0.0004811800000000 ] - [ 0.0017738400000000, 0.0000045200000000, -0.0000000500000000 ] - [ 0.1046020000000000, -0.0856066600000000, 0.0000000000000000 ] - [ -0.0092689100000000, -0.0003728900000000, 0.0000000000000000 ] - [ 0.0011510100000000, 0.0058866000000000, 0.0000000000000000 ] - [ -0.0018144900000000, -0.0028598900000000, 0.0000000000000000 ] - [ 0.0000927700000000, 0.0000216000000000, 0.0000000000000000 ] - [ -0.0000190900000000, 0.0000508400000000, 0.0000000000000000 ] - [ 0.0000561400000000, 0.0001121000000000, 0.0000000000000000 ] - [ 0.0000149200000000, 0.0000034000000000, 0.0000000000000000 ] - [ 0.1105374900000000, 0.0938762600000000, 0.0000000000000000 ] - [ -0.0071958300000000, 0.0013651100000000, 0.0000000000000000 ] - [ -0.0020094200000000, 0.0036835700000000, 0.0000000000000000 ] - [ -0.0000024000000000, -0.0087477800000000, 0.0000000000000000 ] - [ 0.0000036900000000, 0.0000258000000000, 0.0000000000000000 ] - [ -0.0001237000000000, -0.0000004300000000, 0.0000000000000000 ] - [ -0.0000720000000000, 0.0000637900000000, 0.0000000000000000 ] - [ -0.0000392500000000, -0.0000499900000000, 0.0000000000000000 ] - [ -0.0006870900000000, -0.0000346400000000, -0.0002255200000000 ] - [ 0.0008877100000000, -0.0001983100000000, 0.0001641900000000 ] - [ 0.0006222300000000, -0.0001748700000000, -0.0006944300000000 ] - [ -0.0012821700000000, 0.0009582100000000, 0.0012106500000000 ] - [ -0.0006870900000000, -0.0000346400000000, 0.0002255200000000 ] - [ 0.0008877100000000, -0.0001983100000000, -0.0001641900000000 ] - [ 0.0006222300000000, -0.0001748700000000, 0.0006944300000000 ] - [ -0.0012821700000000, 0.0009582100000000, -0.0012106500000000 ] - [ -0.0000492300000000, 0.0003639000000000, -0.0004275500000000 ] - [ -0.0000515500000000, -0.0008406600000000, 0.0003487100000000 ] - [ 0.0011158800000000, 0.0004151600000000, 0.0004396000000000 ] - [ -0.0010396600000000, -0.0000980600000000, -0.0005669700000000 ] - [ -0.0000492300000000, 0.0003639000000000, 0.0004275500000000 ] - [ -0.0000515500000000, -0.0008406600000000, -0.0003487100000000 ] - [ 0.0011158800000000, 0.0004151600000000, -0.0004396000000000 ] - [ -0.0010396600000000, -0.0000980600000000, 0.0005669700000000 ] - [ 0.2492123600000000, -0.0008766600000000, 0.0000000000000000 ] - [ -0.0121186000000000, -0.0005925600000000, 0.0000000000000000 ] - [ -0.0007724800000000, 0.0037156600000000, 0.0000000000000000 ] - [ -0.0020500100000000, -0.0047424000000000, 0.0000000000000000 ] - [ 0.0001182400000000, -0.0000620500000000, 0.0000000000000000 ] - [ -0.0000657100000000, -0.0000488000000000, 0.0000000000000000 ] - [ 0.0000086500000000, -0.0000418300000000, 0.0000000000000000 ] - [ 0.0000310000000000, -0.0000614500000000, 0.0000000000000000 ] - [ 0.0003739000000000, 0.0001648200000000, -0.0005990500000000 ] - [ -0.0002937600000000, -0.0006255100000000, 0.0011196300000000 ] - [ 0.0002202300000000, -0.0000236400000000, -0.0001251700000000 ] - [ -0.0003549100000000, 0.0005001000000000, -0.0006438100000000 ] - [ 0.0003739000000000, 0.0001648200000000, 0.0005990500000000 ] - [ -0.0002937600000000, -0.0006255100000000, -0.0011196300000000 ] - [ 0.0002202300000000, -0.0000236400000000, 0.0001251700000000 ] - [ -0.0003549100000000, 0.0005001000000000, 0.0006438100000000 ] - [ -0.0038934600000000, 0.0019881500000000, 0.0033303700000000 ] - [ -0.0053304900000000, -0.0076746500000000, -0.0090270200000000 ] - [ 0.0037368100000000, -0.0041060600000000, 0.0057430100000000 ] - [ -0.0013545700000000, 0.0009972200000000, 0.0000104700000000 ] - [ -0.0000123500000000, 0.0000200700000000, -0.0000848300000000 ] - [ 0.0000152500000000, -0.0000440900000000, 0.0001232500000000 ] - [ 0.0000570500000000, 0.0000120600000000, -0.0000072000000000 ] - [ -0.0000671200000000, 0.0000104900000000, 0.0000107400000000 ] - [ 0.0040250200000000, -0.0000524900000000, 0.0000236600000000 ] - [ -0.0019534700000000, -0.0000402300000000, 0.0003601900000000 ] - [ -0.0000530800000000, 0.0012330600000000, -0.0001050600000000 ] - [ 0.0000987000000000, -0.0010484800000000, -0.0002289200000000 ] - [ 0.0002112700000000, -0.0000245300000000, 0.0000104300000000 ] - [ -0.0002665200000000, 0.0000441700000000, -0.0000326900000000 ] - [ 0.0000705700000000, 0.0001853500000000, 0.0000255400000000 ] - [ 0.0000243400000000, -0.0001770000000000, 0.0000378800000000 ] - [ -0.0038934600000000, 0.0019881500000000, -0.0033303700000000 ] - [ -0.0053304900000000, -0.0076746500000000, 0.0090270200000000 ] - [ 0.0037368100000000, -0.0041060600000000, -0.0057430100000000 ] - [ -0.0013545700000000, 0.0009972200000000, -0.0000104700000000 ] - [ -0.0000123500000000, 0.0000200700000000, 0.0000848300000000 ] - [ 0.0000152500000000, -0.0000440900000000, -0.0001232500000000 ] - [ 0.0000570500000000, 0.0000120600000000, 0.0000072000000000 ] - [ -0.0000671200000000, 0.0000104900000000, -0.0000107400000000 ] - [ 0.0002112700000000, -0.0000245300000000, -0.0000104300000000 ] - [ -0.0002665200000000, 0.0000441700000000, 0.0000326900000000 ] - [ 0.0000705700000000, 0.0001853500000000, -0.0000255400000000 ] - [ 0.0000243400000000, -0.0001770000000000, -0.0000378800000000 ] - [ 0.0040250200000000, -0.0000524900000000, -0.0000236600000000 ] - [ -0.0019534700000000, -0.0000402300000000, -0.0003601900000000 ] - [ -0.0000530800000000, 0.0012330600000000, 0.0001050600000000 ] - [ 0.0000987000000000, -0.0010484800000000, 0.0002289200000000 ] - [ 0.0309878400000000, -0.0170468500000000, 0.0000000000000000 ] - [ 0.0288259300000000, 0.0345765700000000, 0.0000000000000000 ] - [ -0.0146614100000000, 0.0072237900000000, 0.0000000000000000 ] - [ 0.0021800000000000, -0.0033617200000000, 0.0000000000000000 ] - [ 0.0000037800000000, -0.0000281200000000, 0.0000000000000000 ] - [ -0.0000050300000000, 0.0000468000000000, 0.0000000000000000 ] - [ -0.0000651400000000, 0.0000015700000000, 0.0000000000000000 ] - [ 0.0000581700000000, -0.0000265000000000, 0.0000000000000000 ] - [ -0.0012314200000000, 0.0000914000000000, -0.0000095500000000 ] - [ 0.0015670100000000, -0.0000652900000000, -0.0004337600000000 ] - [ -0.0001599600000000, -0.0010776300000000, -0.0000013000000000 ] - [ -0.0001725600000000, 0.0009241300000000, 0.0004381800000000 ] - [ -0.0012314200000000, 0.0000914000000000, 0.0000095500000000 ] - [ 0.0015670100000000, -0.0000652900000000, 0.0004337600000000 ] - [ -0.0001599600000000, -0.0010776300000000, 0.0000013000000000 ] - [ -0.0001725600000000, 0.0009241300000000, -0.0004381800000000 ] - [ -0.0056671000000000, -0.0008424400000000, 0.0034180600000000 ] - [ 0.0030299400000000, 0.0018026100000000, 0.0000009500000000 ] - [ 0.0041033000000000, -0.0089789300000000, -0.0115963100000000 ] - [ 0.0062558400000000, 0.0035637700000000, 0.0082106000000000 ] - [ -0.0001335100000000, 0.0000350600000000, -0.0000814400000000 ] - [ 0.0001578200000000, 0.0000525900000000, -0.0000002600000000 ] - [ -0.0000611300000000, -0.0001021500000000, 0.0003670000000000 ] - [ 0.0000208700000000, 0.0000283200000000, -0.0002857900000000 ] - [ -0.0056671000000000, -0.0008424400000000, -0.0034180600000000 ] - [ 0.0030299400000000, 0.0018026100000000, -0.0000009500000000 ] - [ 0.0041033000000000, -0.0089789300000000, 0.0115963100000000 ] - [ 0.0062558400000000, 0.0035637700000000, -0.0082106000000000 ] - [ -0.0001335100000000, 0.0000350600000000, 0.0000814400000000 ] - [ 0.0001578200000000, 0.0000525900000000, 0.0000002600000000 ] - [ -0.0000611300000000, -0.0001021500000000, -0.0003670000000000 ] - [ 0.0000208700000000, 0.0000283200000000, 0.0002857900000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000204727, 0.0000000000000000 ] forces: - [ 0.5208987000000000, -0.0004507200000000, 0.0000000000000000 ] - [ -0.0120090700000000, 0.0007125000000000, 0.0000000000000000 ] - [ -0.0028027200000000, 0.0046378300000000, 0.0000000000000000 ] - [ -0.0040445000000000, -0.0053582300000000, 0.0000000000000000 ] - [ 0.0001245500000000, -0.0000024000000000, 0.0000000000000000 ] - [ -0.0001087100000000, -0.0000159400000000, 0.0000000000000000 ] - [ -0.0000178700000000, 0.0000629600000000, 0.0000000000000000 ] - [ 0.0000054400000000, -0.0000554600000000, 0.0000000000000000 ] - [ -0.0004502000000000, 0.0002643900000000, -0.0007774600000000 ] - [ 0.0006486800000000, -0.0008900700000000, 0.0012624400000000 ] - [ 0.0010948700000000, 0.0006319400000000, -0.0004836500000000 ] - [ -0.0017801600000000, 0.0000045700000000, 0.0000000600000000 ] - [ -0.0004502000000000, 0.0002643900000000, 0.0007774600000000 ] - [ 0.0006486800000000, -0.0008900700000000, -0.0012624400000000 ] - [ 0.0010948700000000, 0.0006319400000000, 0.0004836500000000 ] - [ -0.0017801600000000, 0.0000045700000000, -0.0000000600000000 ] - [ -0.1038506900000000, 0.0822085100000000, 0.0000000000000000 ] - [ 0.0093263400000000, 0.0004600800000000, 0.0000000000000000 ] - [ -0.0010684600000000, -0.0058468500000000, 0.0000000000000000 ] - [ 0.0019070200000000, 0.0029681300000000, 0.0000000000000000 ] - [ -0.0000170200000000, 0.0000735200000000, 0.0000000000000000 ] - [ 0.0000910600000000, 0.0000452100000000, 0.0000000000000000 ] - [ 0.0000154200000000, -0.0000168000000000, 0.0000000000000000 ] - [ 0.0000550400000000, 0.0000926100000000, 0.0000000000000000 ] - [ -0.1093373400000000, -0.0896213500000000, 0.0000000000000000 ] - [ 0.0070691700000000, -0.0013503100000000, 0.0000000000000000 ] - [ 0.0019242000000000, -0.0036866300000000, 0.0000000000000000 ] - [ -0.0000968000000000, 0.0088353400000000, 0.0000000000000000 ] - [ -0.0001205700000000, -0.0000106700000000, 0.0000000000000000 ] - [ 0.0000059700000000, 0.0000197600000000, 0.0000000000000000 ] - [ -0.0000450600000000, -0.0000453200000000, 0.0000000000000000 ] - [ -0.0000781100000000, 0.0000698200000000, 0.0000000000000000 ] - [ 0.0006448400000000, 0.0001415800000000, 0.0002241200000000 ] - [ -0.0009447700000000, 0.0003005600000000, -0.0001605800000000 ] - [ -0.0006672900000000, 0.0002842400000000, 0.0006946300000000 ] - [ 0.0012383800000000, -0.0008557100000000, -0.0012141500000000 ] - [ 0.0006448400000000, 0.0001415800000000, -0.0002241200000000 ] - [ -0.0009447700000000, 0.0003005600000000, 0.0001605800000000 ] - [ -0.0006672900000000, 0.0002842400000000, -0.0006946300000000 ] - [ 0.0012383800000000, -0.0008557100000000, 0.0012141500000000 ] - [ 0.0001693400000000, -0.0003838900000000, 0.0004288500000000 ] - [ 0.0001678400000000, 0.0008241900000000, -0.0003513000000000 ] - [ -0.0010045600000000, -0.0004278500000000, -0.0004371000000000 ] - [ 0.0011586500000000, 0.0000777800000000, 0.0005663200000000 ] - [ 0.0001693400000000, -0.0003838900000000, -0.0004288500000000 ] - [ 0.0001678400000000, 0.0008241900000000, 0.0003513000000000 ] - [ -0.0010045600000000, -0.0004278500000000, 0.0004371000000000 ] - [ 0.0011586500000000, 0.0000777800000000, -0.0005663200000000 ] - [ -0.2695964700000000, 0.0011950400000000, 0.0000000000000000 ] - [ 0.0121167200000000, 0.0004916300000000, 0.0000000000000000 ] - [ 0.0008262700000000, -0.0038595400000000, 0.0000000000000000 ] - [ 0.0021148500000000, 0.0046855100000000, 0.0000000000000000 ] - [ -0.0000704000000000, -0.0000432500000000, 0.0000000000000000 ] - [ 0.0001139000000000, -0.0000565900000000, 0.0000000000000000 ] - [ 0.0000380700000000, -0.0000657000000000, 0.0000000000000000 ] - [ 0.0000142100000000, -0.0000470900000000, 0.0000000000000000 ] - [ -0.0004397500000000, -0.0002607000000000, 0.0006025000000000 ] - [ 0.0002175700000000, 0.0005334700000000, -0.0011257200000000 ] - [ -0.0002925800000000, -0.0000700600000000, 0.0001253100000000 ] - [ 0.0002820900000000, -0.0006007100000000, 0.0006478600000000 ] - [ -0.0004397500000000, -0.0002607000000000, -0.0006025000000000 ] - [ 0.0002175700000000, 0.0005334700000000, 0.0011257200000000 ] - [ -0.0002925800000000, -0.0000700600000000, -0.0001253100000000 ] - [ 0.0002820900000000, -0.0006007100000000, -0.0006478600000000 ] - [ 0.0039150800000000, -0.0019693900000000, -0.0033159200000000 ] - [ 0.0053790400000000, 0.0077115400000000, 0.0091007100000000 ] - [ -0.0037560300000000, 0.0041205300000000, -0.0057403600000000 ] - [ 0.0013576500000000, -0.0010045100000000, 0.0000099200000000 ] - [ 0.0000132900000000, -0.0000203600000000, 0.0001044700000000 ] - [ -0.0000148100000000, 0.0000441500000000, -0.0001033200000000 ] - [ -0.0000565700000000, -0.0000123200000000, 0.0000280100000000 ] - [ 0.0000677700000000, -0.0000106800000000, 0.0000101800000000 ] - [ -0.0040359000000000, 0.0000537000000000, 0.0000229800000000 ] - [ 0.0019575400000000, 0.0000399600000000, -0.0003467900000000 ] - [ 0.0000539900000000, -0.0012368000000000, 0.0001244000000000 ] - [ -0.0001007500000000, 0.0010510000000000, 0.0002470000000000 ] - [ -0.0002123600000000, 0.0000246500000000, 0.0000095000000000 ] - [ 0.0002665500000000, -0.0000441100000000, 0.0000524000000000 ] - [ -0.0000715000000000, -0.0001859900000000, -0.0000060000000000 ] - [ -0.0000253500000000, 0.0001779100000000, -0.0000179400000000 ] - [ 0.0039150800000000, -0.0019693900000000, 0.0033159200000000 ] - [ 0.0053790400000000, 0.0077115400000000, -0.0091007100000000 ] - [ -0.0037560300000000, 0.0041205300000000, 0.0057403600000000 ] - [ 0.0013576500000000, -0.0010045100000000, -0.0000099200000000 ] - [ 0.0000132900000000, -0.0000203600000000, -0.0001044700000000 ] - [ -0.0000148100000000, 0.0000441500000000, 0.0001033200000000 ] - [ -0.0000565700000000, -0.0000123200000000, -0.0000280100000000 ] - [ 0.0000677700000000, -0.0000106800000000, -0.0000101800000000 ] - [ -0.0002123600000000, 0.0000246500000000, -0.0000095000000000 ] - [ 0.0002665500000000, -0.0000441100000000, -0.0000524000000000 ] - [ -0.0000715000000000, -0.0001859900000000, 0.0000060000000000 ] - [ -0.0000253500000000, 0.0001779100000000, 0.0000179400000000 ] - [ -0.0040359000000000, 0.0000537000000000, -0.0000229800000000 ] - [ 0.0019575400000000, 0.0000399600000000, 0.0003467900000000 ] - [ 0.0000539900000000, -0.0012368000000000, -0.0001244000000000 ] - [ -0.0001007500000000, 0.0010510000000000, -0.0002470000000000 ] - [ -0.0308640000000000, 0.0167704500000000, 0.0000000000000000 ] - [ -0.0292430300000000, -0.0348157400000000, 0.0000000000000000 ] - [ 0.0147572300000000, -0.0072883100000000, 0.0000000000000000 ] - [ -0.0021831500000000, 0.0033807200000000, 0.0000000000000000 ] - [ -0.0000089200000000, 0.0000249400000000, 0.0000000000000000 ] - [ 0.0000011800000000, -0.0000506000000000, 0.0000000000000000 ] - [ 0.0000617100000000, -0.0000041200000000, 0.0000000000000000 ] - [ -0.0000613800000000, 0.0000229300000000, 0.0000000000000000 ] - [ 0.0012383300000000, -0.0000884500000000, -0.0000096600000000 ] - [ -0.0015674800000000, 0.0000687600000000, 0.0004395800000000 ] - [ 0.0001644500000000, 0.0010840600000000, 0.0000012100000000 ] - [ 0.0001785500000000, -0.0009234600000000, -0.0004376800000000 ] - [ 0.0012383300000000, -0.0000884500000000, 0.0000096600000000 ] - [ -0.0015674800000000, 0.0000687600000000, -0.0004395800000000 ] - [ 0.0001644500000000, 0.0010840600000000, -0.0000012100000000 ] - [ 0.0001785500000000, -0.0009234600000000, 0.0004376800000000 ] - [ 0.0056957100000000, 0.0008697500000000, -0.0034415900000000 ] - [ -0.0030410000000000, -0.0018159500000000, 0.0000010000000000 ] - [ -0.0041146000000000, 0.0090147900000000, 0.0116555400000000 ] - [ -0.0062720600000000, -0.0035412000000000, -0.0081818400000000 ] - [ 0.0001337400000000, -0.0000349500000000, 0.0000825200000000 ] - [ -0.0001583500000000, -0.0000534200000000, -0.0000002500000000 ] - [ 0.0000626300000000, 0.0001026200000000, -0.0003684300000000 ] - [ -0.0000218700000000, -0.0000285000000000, 0.0002857800000000 ] - [ 0.0056957100000000, 0.0008697500000000, 0.0034415900000000 ] - [ -0.0030410000000000, -0.0018159500000000, -0.0000010000000000 ] - [ -0.0041146000000000, 0.0090147900000000, -0.0116555400000000 ] - [ -0.0062720600000000, -0.0035412000000000, 0.0081818400000000 ] - [ 0.0001337400000000, -0.0000349500000000, -0.0000825200000000 ] - [ -0.0001583500000000, -0.0000534200000000, 0.0000002500000000 ] - [ 0.0000626300000000, 0.0001026200000000, 0.0003684300000000 ] - [ -0.0000218700000000, -0.0000285000000000, -0.0002857800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1432802300000000 ] - [ 0.0000033300000000, -0.0000021600000000, -0.0001892100000000 ] - [ 0.0000002000000000, 0.0000039600000000, -0.0001892100000000 ] - [ -0.0000035300000000, -0.0000018100000000, -0.0001892100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003166800000000 ] - [ -0.0000001400000000, 0.0000005100000000, 0.0002249400000000 ] - [ -0.0000003700000000, -0.0000003800000000, 0.0002249400000000 ] - [ 0.0000005100000000, -0.0000001300000000, 0.0002249400000000 ] - [ 0.0007868800000000, -0.0010182300000000, 0.0000947500000000 ] - [ -0.0012752500000000, -0.0001723400000000, 0.0000947500000000 ] - [ 0.0004883800000000, 0.0011905700000000, 0.0000947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000781900000000 ] - [ -0.0007689700000000, 0.0009932800000000, 0.0000992500000000 ] - [ 0.0012446900000000, 0.0001693000000000, 0.0000992500000000 ] - [ -0.0004757300000000, -0.0011625900000000, 0.0000992500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000821200000000 ] - [ -0.0002976800000000, 0.0006578100000000, 0.0464175500000000 ] - [ 0.0000225300000000, 0.0000418100000000, 0.0004365700000000 ] - [ 0.0000279900000000, 0.0000604800000000, 0.0008683200000000 ] - [ 0.0000487700000000, 0.0000539500000000, 0.0005793400000000 ] - [ 0.0000358400000000, 0.0000518000000000, -0.0004226800000000 ] - [ 0.0000365700000000, 0.0000500200000000, -0.0003817600000000 ] - [ 0.0000359000000000, 0.0000524100000000, -0.0003950200000000 ] - [ 0.0000357900000000, 0.0000520300000000, -0.0003911200000000 ] - [ -0.0004208400000000, -0.0005867100000000, 0.0464175500000000 ] - [ -0.0000711100000000, 0.0000152600000000, 0.0005793400000000 ] - [ -0.0000474700000000, -0.0000013900000000, 0.0004365700000000 ] - [ -0.0000663700000000, -0.0000060000000000, 0.0008683200000000 ] - [ -0.0000627800000000, 0.0000051400000000, -0.0004226800000000 ] - [ -0.0000629500000000, 0.0000049700000000, -0.0003911200000000 ] - [ -0.0000616000000000, 0.0000066600000000, -0.0003817600000000 ] - [ -0.0000633400000000, 0.0000048900000000, -0.0003950200000000 ] - [ -0.0005538900000000, 0.0002441200000000, -0.0000192100000000 ] - [ 0.0011793500000000, 0.0010673000000000, -0.0012529500000000 ] - [ -0.0004213300000000, -0.0002811900000000, -0.0001959600000000 ] - [ 0.0000174000000000, 0.0000501100000000, -0.0000837100000000 ] - [ 0.0004891500000000, -0.0001258700000000, -0.0000281200000000 ] - [ -0.0012031900000000, -0.0009279400000000, -0.0012323500000000 ] - [ 0.0003600200000000, 0.0003867800000000, -0.0002017600000000 ] - [ -0.0000692700000000, 0.0000639300000000, -0.0000913500000000 ] - [ -0.0000328500000000, 0.0005054700000000, -0.0001959600000000 ] - [ 0.0004883600000000, 0.0003576300000000, -0.0000192100000000 ] - [ 0.0003346300000000, -0.0015550000000000, -0.0012529500000000 ] - [ 0.0000347000000000, -0.0000401200000000, -0.0000837100000000 ] - [ 0.0001549500000000, -0.0005051800000000, -0.0002017600000000 ] - [ -0.0003535800000000, -0.0003606800000000, -0.0000281200000000 ] - [ -0.0002020200000000, 0.0015059600000000, -0.0012323500000000 ] - [ 0.0000900000000000, 0.0000280200000000, -0.0000913500000000 ] - [ 0.0007185200000000, -0.0000711000000000, 0.0464175500000000 ] - [ 0.0000383800000000, -0.0000544800000000, 0.0008683200000000 ] - [ 0.0000223300000000, -0.0000692100000000, 0.0005793400000000 ] - [ 0.0000249400000000, -0.0000404200000000, 0.0004365700000000 ] - [ 0.0000269400000000, -0.0000569400000000, -0.0004226800000000 ] - [ 0.0000274400000000, -0.0000573000000000, -0.0003950200000000 ] - [ 0.0000271700000000, -0.0000570100000000, -0.0003911200000000 ] - [ 0.0000250300000000, -0.0000566800000000, -0.0003817600000000 ] - [ -0.0015139800000000, 0.0004877000000000, -0.0012529500000000 ] - [ 0.0004541800000000, -0.0002242900000000, -0.0001959600000000 ] - [ 0.0000655300000000, -0.0006017500000000, -0.0000192100000000 ] - [ -0.0000521000000000, -0.0000099900000000, -0.0000837100000000 ] - [ 0.0014052100000000, -0.0005780200000000, -0.0012323500000000 ] - [ -0.0005149800000000, 0.0001184000000000, -0.0002017600000000 ] - [ -0.0001355700000000, 0.0004865500000000, -0.0000281200000000 ] - [ -0.0000207300000000, -0.0000919500000000, -0.0000913500000000 ] - [ -0.0006880300000000, -0.0008737600000000, 0.0022842100000000 ] - [ -0.0004126800000000, 0.0010327300000000, 0.0022842100000000 ] - [ 0.0011007100000000, -0.0001589800000000, 0.0022842100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005982400000000 ] - [ -0.0000291100000000, 0.0000247400000000, -0.0004592300000000 ] - [ 0.0000359800000000, 0.0000128400000000, -0.0004592300000000 ] - [ -0.0000068700000000, -0.0000375800000000, -0.0004592300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003665400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074656900000000 ] - [ 0.0000443500000000, 0.0000546000000000, 0.0002268000000000 ] - [ -0.0000694600000000, 0.0000111100000000, 0.0002268000000000 ] - [ 0.0000251100000000, -0.0000657100000000, 0.0002268000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006766500000000 ] - [ -0.0000240300000000, 0.0000255400000000, -0.0003546000000000 ] - [ -0.0000101000000000, -0.0000335800000000, -0.0003546000000000 ] - [ 0.0000341300000000, 0.0000080400000000, -0.0003546000000000 ] - [ 0.0006914600000000, 0.0008808100000000, 0.0023204400000000 ] - [ 0.0004170800000000, -0.0010392300000000, 0.0023204400000000 ] - [ -0.0011085400000000, 0.0001584100000000, 0.0023204400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005987100000000 ] - [ 0.0000282100000000, -0.0000239200000000, -0.0004752800000000 ] - [ -0.0000348200000000, -0.0000124700000000, -0.0004752800000000 ] - [ 0.0000066100000000, 0.0000363900000000, -0.0004752800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003850700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006990200000000 ] - [ 0.0000244500000000, -0.0000260800000000, -0.0003697300000000 ] - [ 0.0000103600000000, 0.0000342200000000, -0.0003697300000000 ] - [ -0.0000348100000000, -0.0000081300000000, -0.0003697300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072612500000000 ] - [ -0.0000439900000000, -0.0000540300000000, 0.0001952000000000 ] - [ 0.0000687800000000, -0.0000110800000000, 0.0001952000000000 ] - [ -0.0000248000000000, 0.0000651100000000, 0.0001952000000000 ] - [ -0.0000439900000000, 0.0000110800000000, -0.0025570800000000 ] - [ 0.0000315900000000, 0.0000325600000000, -0.0025570800000000 ] - [ 0.0000124000000000, -0.0000436400000000, -0.0025570800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015306900000000 ] - [ 0.0000004600000000, -0.0000001600000000, 0.0009387900000000 ] - [ -0.0000003700000000, -0.0000003200000000, 0.0009387900000000 ] - [ -0.0000000900000000, 0.0000004800000000, 0.0009387900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008273600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063453500000000 ] - [ -0.0000408500000000, 0.0001525600000000, 0.0002148200000000 ] - [ -0.0001117000000000, -0.0001116600000000, 0.0002148200000000 ] - [ 0.0001525500000000, -0.0000409100000000, 0.0002148200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061997300000000 ] - [ 0.0000404500000000, -0.0001488900000000, 0.0002310600000000 ] - [ 0.0001087100000000, 0.0001094800000000, 0.0002310600000000 ] - [ -0.0001491600000000, 0.0000394100000000, 0.0002310600000000 ] - [ 0.0004204700000000, -0.0050966200000000, 0.0004136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007528900000000 ] - [ -0.0046240400000000, 0.0021841800000000, 0.0004136000000000 ] - [ 0.0042035700000000, 0.0029124500000000, 0.0004136000000000 ] - [ -0.0000316000000000, 0.0002078000000000, 0.0009559800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008155600000000 ] - [ 0.0001957600000000, -0.0000765400000000, 0.0009559800000000 ] - [ -0.0001641600000000, -0.0001312600000000, 0.0009559800000000 ] - [ -0.0004156200000000, 0.0050227700000000, 0.0004631300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007178300000000 ] - [ 0.0045576600000000, -0.0021514400000000, 0.0004631300000000 ] - [ -0.0041420300000000, -0.0028713200000000, 0.0004631300000000 ] - [ 0.0000326800000000, -0.0002131400000000, 0.0009565900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008132800000000 ] - [ -0.0002009300000000, 0.0000782700000000, 0.0009565900000000 ] - [ 0.0001682400000000, 0.0001348800000000, 0.0009565900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000204727, 0.0000000000000000 ] forces: - [ 0.1038714300000000, -0.0866146200000000, 0.0000000000000000 ] - [ -0.0093228400000000, 0.0005498300000000, 0.0000000000000000 ] - [ 0.0011244800000000, 0.0082242700000000, 0.0000000000000000 ] - [ -0.0018588800000000, -0.0044018700000000, 0.0000000000000000 ] - [ 0.0000545500000000, -0.0000156600000000, 0.0000000000000000 ] - [ -0.0000548800000000, -0.0000329300000000, 0.0000000000000000 ] - [ 0.0000210300000000, 0.0000572300000000, 0.0000000000000000 ] - [ -0.0000195900000000, -0.0000186100000000, 0.0000000000000000 ] - [ 0.0004106600000000, -0.0000426700000000, -0.0014658600000000 ] - [ -0.0002600000000000, -0.0002867700000000, 0.0004845900000000 ] - [ 0.0002554500000000, 0.0006265100000000, 0.0001014800000000 ] - [ -0.0003152300000000, -0.0003638500000000, -0.0000163400000000 ] - [ 0.0004106600000000, -0.0000426700000000, 0.0014658600000000 ] - [ -0.0002600000000000, -0.0002867700000000, -0.0004845900000000 ] - [ 0.0002554500000000, 0.0006265100000000, -0.0001014800000000 ] - [ -0.0003152300000000, -0.0003638500000000, 0.0000163400000000 ] - [ -0.2885262900000000, 0.1417649400000000, 0.0000000000000000 ] - [ 0.0054603900000000, -0.0007856600000000, 0.0000000000000000 ] - [ 0.0014782300000000, -0.0055153900000000, 0.0000000000000000 ] - [ -0.0005990600000000, 0.0022349100000000, 0.0000000000000000 ] - [ -0.0000119700000000, 0.0000624500000000, 0.0000000000000000 ] - [ 0.0000723300000000, 0.0000586800000000, 0.0000000000000000 ] - [ 0.0000328000000000, 0.0000064200000000, 0.0000000000000000 ] - [ 0.0000535900000000, 0.0000673500000000, 0.0000000000000000 ] - [ -0.0167310200000000, 0.0008735300000000, 0.0000000000000000 ] - [ 0.0047617800000000, 0.0007525700000000, 0.0000000000000000 ] - [ 0.0043390900000000, -0.0084573500000000, 0.0000000000000000 ] - [ 0.0048670500000000, 0.0085236800000000, 0.0000000000000000 ] - [ -0.0000850400000000, 0.0000058100000000, 0.0000000000000000 ] - [ -0.0000211200000000, 0.0000397700000000, 0.0000000000000000 ] - [ -0.0000673900000000, -0.0000395900000000, 0.0000000000000000 ] - [ -0.0000648100000000, 0.0000291400000000, 0.0000000000000000 ] - [ 0.0002368100000000, 0.0001524900000000, 0.0007522800000000 ] - [ -0.0000299900000000, 0.0002132900000000, -0.0004065000000000 ] - [ -0.0001964500000000, 0.0001003700000000, 0.0000759100000000 ] - [ 0.0002047600000000, -0.0003131900000000, -0.0003459700000000 ] - [ 0.0002368100000000, 0.0001524900000000, -0.0007522800000000 ] - [ -0.0000299900000000, 0.0002132900000000, 0.0004065000000000 ] - [ -0.0001964500000000, 0.0001003700000000, -0.0000759100000000 ] - [ 0.0002047600000000, -0.0003131900000000, 0.0003459700000000 ] - [ -0.0003989900000000, -0.0004284600000000, 0.0004052700000000 ] - [ 0.0004182100000000, 0.0002503600000000, -0.0000298000000000 ] - [ -0.0002218100000000, -0.0004227400000000, -0.0004510800000000 ] - [ 0.0002575700000000, 0.0003433300000000, 0.0001089700000000 ] - [ -0.0003989900000000, -0.0004284600000000, -0.0004052700000000 ] - [ 0.0004182100000000, 0.0002503600000000, 0.0000298000000000 ] - [ -0.0002218100000000, -0.0004227400000000, 0.0004510800000000 ] - [ 0.0002575700000000, 0.0003433300000000, -0.0001089700000000 ] - [ 0.0490848700000000, -0.0389816000000000, 0.0000000000000000 ] - [ 0.0120282600000000, 0.0040046300000000, 0.0000000000000000 ] - [ -0.0023948300000000, -0.0043749600000000, 0.0000000000000000 ] - [ 0.0025987800000000, 0.0004904900000000, 0.0000000000000000 ] - [ -0.0000124300000000, -0.0000448000000000, 0.0000000000000000 ] - [ 0.0000641600000000, -0.0000322900000000, 0.0000000000000000 ] - [ 0.0000047000000000, -0.0000657200000000, 0.0000000000000000 ] - [ 0.0000421700000000, -0.0000740500000000, 0.0000000000000000 ] - [ -0.0007061500000000, 0.0003414400000000, 0.0003355800000000 ] - [ 0.0003491400000000, 0.0000843600000000, -0.0003070700000000 ] - [ 0.0000747200000000, -0.0004622100000000, 0.0001254400000000 ] - [ 0.0000956000000000, 0.0001684900000000, -0.0002354700000000 ] - [ -0.0007061500000000, 0.0003414400000000, -0.0003355800000000 ] - [ 0.0003491400000000, 0.0000843600000000, 0.0003070700000000 ] - [ 0.0000747200000000, -0.0004622100000000, -0.0001254400000000 ] - [ 0.0000956000000000, 0.0001684900000000, 0.0002354700000000 ] - [ 0.0132858300000000, -0.0026211900000000, -0.0175303700000000 ] - [ 0.0021734800000000, 0.0016840400000000, 0.0025974100000000 ] - [ 0.0000041300000000, -0.0007854600000000, 0.0003861900000000 ] - [ -0.0000166600000000, -0.0001180000000000, -0.0003304100000000 ] - [ -0.0000176400000000, -0.0000008000000000, 0.0001065600000000 ] - [ 0.0000168700000000, 0.0000165700000000, -0.0000429000000000 ] - [ -0.0000152500000000, -0.0000214200000000, -0.0000076700000000 ] - [ 0.0000163700000000, 0.0000065500000000, -0.0000185800000000 ] - [ -0.0013694900000000, -0.0000835600000000, -0.0018333900000000 ] - [ 0.0010728000000000, 0.0004456500000000, 0.0004196800000000 ] - [ -0.0001999500000000, -0.0009634700000000, 0.0005576600000000 ] - [ 0.0001701000000000, 0.0002792900000000, -0.0002156000000000 ] - [ -0.0001608900000000, 0.0000248900000000, 0.0000413000000000 ] - [ 0.0001577100000000, 0.0000872400000000, -0.0000457900000000 ] - [ -0.0000194400000000, -0.0001300600000000, -0.0000371700000000 ] - [ 0.0000333500000000, 0.0000185600000000, 0.0000788600000000 ] - [ 0.0132858300000000, -0.0026211900000000, 0.0175303700000000 ] - [ 0.0021734800000000, 0.0016840400000000, -0.0025974100000000 ] - [ 0.0000041300000000, -0.0007854600000000, -0.0003861900000000 ] - [ -0.0000166600000000, -0.0001180000000000, 0.0003304100000000 ] - [ -0.0000176400000000, -0.0000008000000000, -0.0001065600000000 ] - [ 0.0000168700000000, 0.0000165700000000, 0.0000429000000000 ] - [ -0.0000152500000000, -0.0000214200000000, 0.0000076700000000 ] - [ 0.0000163700000000, 0.0000065500000000, 0.0000185800000000 ] - [ -0.0001608900000000, 0.0000248900000000, -0.0000413000000000 ] - [ 0.0001577100000000, 0.0000872400000000, 0.0000457900000000 ] - [ -0.0000194400000000, -0.0001300600000000, 0.0000371700000000 ] - [ 0.0000333500000000, 0.0000185600000000, -0.0000788600000000 ] - [ -0.0013694900000000, -0.0000835600000000, 0.0018333900000000 ] - [ 0.0010728000000000, 0.0004456500000000, -0.0004196800000000 ] - [ -0.0001999500000000, -0.0009634700000000, -0.0005576600000000 ] - [ 0.0001701000000000, 0.0002792900000000, 0.0002156000000000 ] - [ 0.1124625000000000, -0.0103074400000000, 0.0000000000000000 ] - [ -0.0155767800000000, -0.0096572500000000, 0.0000000000000000 ] - [ -0.0009127800000000, 0.0048124700000000, 0.0000000000000000 ] - [ 0.0013566200000000, 0.0003578200000000, 0.0000000000000000 ] - [ 0.0000183200000000, 0.0000000100000000, 0.0000000000000000 ] - [ -0.0000247300000000, -0.0000205000000000, 0.0000000000000000 ] - [ 0.0000186500000000, 0.0000141600000000, 0.0000000000000000 ] - [ -0.0000184400000000, 0.0000002500000000, 0.0000000000000000 ] - [ 0.0008550900000000, -0.0001597700000000, 0.0010672400000000 ] - [ -0.0008495600000000, -0.0004654100000000, -0.0004063700000000 ] - [ 0.0001372300000000, 0.0007719700000000, -0.0004166000000000 ] - [ -0.0001791000000000, -0.0001644400000000, 0.0001430800000000 ] - [ 0.0008550900000000, -0.0001597700000000, -0.0010672400000000 ] - [ -0.0008495600000000, -0.0004654100000000, 0.0004063700000000 ] - [ 0.0001372300000000, 0.0007719700000000, 0.0004166000000000 ] - [ -0.0001791000000000, -0.0001644400000000, -0.0001430800000000 ] - [ 0.0059170900000000, -0.0000487100000000, -0.0002927300000000 ] - [ -0.0037890600000000, 0.0011664800000000, -0.0009449100000000 ] - [ -0.0021527000000000, 0.0030011900000000, 0.0037644700000000 ] - [ 0.0009999600000000, -0.0036521300000000, -0.0012865900000000 ] - [ 0.0001636200000000, 0.0000213700000000, -0.0000290700000000 ] - [ -0.0001505900000000, 0.0000769600000000, 0.0001049100000000 ] - [ -0.0000277100000000, 0.0000348200000000, -0.0001805500000000 ] - [ 0.0000136100000000, -0.0001269700000000, 0.0000809700000000 ] - [ 0.0059170900000000, -0.0000487100000000, 0.0002927300000000 ] - [ -0.0037890600000000, 0.0011664800000000, 0.0009449100000000 ] - [ -0.0021527000000000, 0.0030011900000000, -0.0037644700000000 ] - [ 0.0009999600000000, -0.0036521300000000, 0.0012865900000000 ] - [ 0.0001636200000000, 0.0000213700000000, 0.0000290700000000 ] - [ -0.0001505900000000, 0.0000769600000000, -0.0001049100000000 ] - [ -0.0000277100000000, 0.0000348200000000, 0.0001805500000000 ] - [ 0.0000136100000000, -0.0001269700000000, -0.0000809700000000 ]- atom: 17 displacement: [ -0.0100000000000000, -0.0000000000204727, 0.0000000000000000 ] forces: - [ -0.1045861700000000, 0.0902792300000000, 0.0000000000000000 ] - [ 0.0092740600000000, -0.0005466100000000, 0.0000000000000000 ] - [ -0.0010955700000000, -0.0081329300000000, 0.0000000000000000 ] - [ 0.0018631100000000, 0.0044006600000000, 0.0000000000000000 ] - [ -0.0000540000000000, 0.0000112100000000, 0.0000000000000000 ] - [ 0.0000555800000000, 0.0000278000000000, 0.0000000000000000 ] - [ -0.0000198700000000, -0.0000625500000000, 0.0000000000000000 ] - [ 0.0000204000000000, 0.0000126800000000, 0.0000000000000000 ] - [ -0.0004031600000000, 0.0000462800000000, 0.0014523100000000 ] - [ 0.0002507500000000, 0.0002931400000000, -0.0004848300000000 ] - [ -0.0002576300000000, -0.0006155600000000, -0.0000983100000000 ] - [ 0.0003211500000000, 0.0003618800000000, 0.0000150300000000 ] - [ -0.0004031600000000, 0.0000462800000000, -0.0014523100000000 ] - [ 0.0002507500000000, 0.0002931400000000, 0.0004848300000000 ] - [ -0.0002576300000000, -0.0006155600000000, 0.0000983100000000 ] - [ 0.0003211500000000, 0.0003618800000000, -0.0000150300000000 ] - [ 0.2815461400000000, -0.1442638200000000, 0.0000000000000000 ] - [ -0.0053617800000000, 0.0008666400000000, 0.0000000000000000 ] - [ -0.0013809000000000, 0.0055681100000000, 0.0000000000000000 ] - [ 0.0006567700000000, -0.0021401500000000, 0.0000000000000000 ] - [ 0.0000863000000000, 0.0000335200000000, 0.0000000000000000 ] - [ 0.0000006100000000, 0.0000382500000000, 0.0000000000000000 ] - [ 0.0000389000000000, 0.0000902200000000, 0.0000000000000000 ] - [ 0.0000169700000000, 0.0000304400000000, 0.0000000000000000 ] - [ 0.0166534500000000, -0.0014445300000000, 0.0000000000000000 ] - [ -0.0048622200000000, -0.0007160000000000, 0.0000000000000000 ] - [ -0.0043629200000000, 0.0083526700000000, 0.0000000000000000 ] - [ -0.0050283500000000, -0.0085769600000000, 0.0000000000000000 ] - [ -0.0000336600000000, 0.0000093300000000, 0.0000000000000000 ] - [ -0.0000972900000000, -0.0000214200000000, 0.0000000000000000 ] - [ -0.0000505700000000, 0.0000583800000000, 0.0000000000000000 ] - [ -0.0000528200000000, -0.0000104400000000, 0.0000000000000000 ] - [ -0.0002849600000000, -0.0000447000000000, -0.0007440100000000 ] - [ -0.0000119600000000, -0.0001068100000000, 0.0004010600000000 ] - [ 0.0001495200000000, 0.0000076800000000, -0.0000770400000000 ] - [ -0.0002565300000000, 0.0004218600000000, 0.0003493400000000 ] - [ -0.0002849600000000, -0.0000447000000000, 0.0007440100000000 ] - [ -0.0000119600000000, -0.0001068100000000, -0.0004010600000000 ] - [ 0.0001495200000000, 0.0000076800000000, 0.0000770400000000 ] - [ -0.0002565300000000, 0.0004218600000000, -0.0003493400000000 ] - [ 0.0005114400000000, 0.0004070300000000, -0.0004023700000000 ] - [ -0.0002946500000000, -0.0002687500000000, 0.0000318000000000 ] - [ 0.0003413500000000, 0.0004006900000000, 0.0004471700000000 ] - [ -0.0001423100000000, -0.0003566800000000, -0.0001087900000000 ] - [ 0.0005114400000000, 0.0004070300000000, 0.0004023700000000 ] - [ -0.0002946500000000, -0.0002687500000000, -0.0000318000000000 ] - [ 0.0003413500000000, 0.0004006900000000, -0.0004471700000000 ] - [ -0.0001423100000000, -0.0003566800000000, 0.0001087900000000 ] - [ -0.0497824100000000, 0.0397055400000000, 0.0000000000000000 ] - [ -0.0118507400000000, -0.0040434000000000, 0.0000000000000000 ] - [ 0.0023960400000000, 0.0042444900000000, 0.0000000000000000 ] - [ -0.0025512200000000, -0.0006243200000000, 0.0000000000000000 ] - [ 0.0000623800000000, -0.0000614200000000, 0.0000000000000000 ] - [ -0.0000153800000000, -0.0000735000000000, 0.0000000000000000 ] - [ 0.0000432800000000, -0.0000417200000000, 0.0000000000000000 ] - [ 0.0000040100000000, -0.0000349200000000, 0.0000000000000000 ] - [ 0.0006269300000000, -0.0004317100000000, -0.0003352800000000 ] - [ -0.0004185300000000, -0.0001821500000000, 0.0003093900000000 ] - [ -0.0001450600000000, 0.0003606200000000, -0.0001238100000000 ] - [ -0.0001687900000000, -0.0002549500000000, 0.0002271900000000 ] - [ 0.0006269300000000, -0.0004317100000000, 0.0003352800000000 ] - [ -0.0004185300000000, -0.0001821500000000, -0.0003093900000000 ] - [ -0.0001450600000000, 0.0003606200000000, 0.0001238100000000 ] - [ -0.0001687900000000, -0.0002549500000000, -0.0002271900000000 ] - [ -0.0131220100000000, 0.0026085400000000, 0.0172487800000000 ] - [ -0.0021586300000000, -0.0016842100000000, -0.0025779500000000 ] - [ 0.0000122300000000, 0.0007558100000000, -0.0003362700000000 ] - [ 0.0000119300000000, 0.0001225200000000, 0.0003442800000000 ] - [ 0.0000180900000000, 0.0000008700000000, -0.0000862800000000 ] - [ -0.0000157000000000, -0.0000165400000000, 0.0000637600000000 ] - [ 0.0000159100000000, 0.0000208500000000, 0.0000284000000000 ] - [ -0.0000160400000000, -0.0000062600000000, 0.0000405900000000 ] - [ 0.0013727000000000, 0.0000778100000000, 0.0018187000000000 ] - [ -0.0010703500000000, -0.0004414400000000, -0.0003910800000000 ] - [ 0.0001969900000000, 0.0009591800000000, -0.0005305500000000 ] - [ -0.0001669800000000, -0.0002800300000000, 0.0002358200000000 ] - [ 0.0001594100000000, -0.0000247400000000, -0.0000196000000000 ] - [ -0.0001578600000000, -0.0000859200000000, 0.0000641800000000 ] - [ 0.0000189300000000, 0.0001298300000000, 0.0000566400000000 ] - [ -0.0000330500000000, -0.0000187900000000, -0.0000576900000000 ] - [ -0.0131220100000000, 0.0026085400000000, -0.0172487800000000 ] - [ -0.0021586300000000, -0.0016842100000000, 0.0025779500000000 ] - [ 0.0000122300000000, 0.0007558100000000, 0.0003362700000000 ] - [ 0.0000119300000000, 0.0001225200000000, -0.0003442800000000 ] - [ 0.0000180900000000, 0.0000008700000000, 0.0000862800000000 ] - [ -0.0000157000000000, -0.0000165400000000, -0.0000637600000000 ] - [ 0.0000159100000000, 0.0000208500000000, -0.0000284000000000 ] - [ -0.0000160400000000, -0.0000062600000000, -0.0000405900000000 ] - [ 0.0001594100000000, -0.0000247400000000, 0.0000196000000000 ] - [ -0.0001578600000000, -0.0000859200000000, -0.0000641800000000 ] - [ 0.0000189300000000, 0.0001298300000000, -0.0000566400000000 ] - [ -0.0000330500000000, -0.0000187900000000, 0.0000576900000000 ] - [ 0.0013727000000000, 0.0000778100000000, -0.0018187000000000 ] - [ -0.0010703500000000, -0.0004414400000000, 0.0003910800000000 ] - [ 0.0001969900000000, 0.0009591800000000, 0.0005305500000000 ] - [ -0.0001669800000000, -0.0002800300000000, -0.0002358200000000 ] - [ -0.1045620300000000, 0.0091010500000000, 0.0000000000000000 ] - [ 0.0155651800000000, 0.0096583700000000, 0.0000000000000000 ] - [ 0.0008261100000000, -0.0046937200000000, 0.0000000000000000 ] - [ -0.0013427400000000, -0.0003772600000000, 0.0000000000000000 ] - [ -0.0000222800000000, -0.0000034200000000, 0.0000000000000000 ] - [ 0.0000202500000000, 0.0000172600000000, 0.0000000000000000 ] - [ -0.0000222800000000, -0.0000164700000000, 0.0000000000000000 ] - [ 0.0000151400000000, -0.0000038600000000, 0.0000000000000000 ] - [ -0.0008469200000000, 0.0001630200000000, -0.0010475800000000 ] - [ 0.0008516400000000, 0.0004640000000000, 0.0003977900000000 ] - [ -0.0001320600000000, -0.0007661000000000, 0.0004100200000000 ] - [ 0.0001784300000000, 0.0001692600000000, -0.0001417100000000 ] - [ -0.0008469200000000, 0.0001630200000000, 0.0010475800000000 ] - [ 0.0008516400000000, 0.0004640000000000, -0.0003977900000000 ] - [ -0.0001320600000000, -0.0007661000000000, -0.0004100200000000 ] - [ 0.0001784300000000, 0.0001692600000000, 0.0001417100000000 ] - [ -0.0058751300000000, 0.0000329200000000, 0.0002974900000000 ] - [ 0.0037618800000000, -0.0011470900000000, 0.0009272600000000 ] - [ 0.0021330000000000, -0.0030003100000000, -0.0037769700000000 ] - [ -0.0009594200000000, 0.0036264900000000, 0.0012966400000000 ] - [ -0.0001622200000000, -0.0000211400000000, 0.0000278200000000 ] - [ 0.0001491400000000, -0.0000760800000000, -0.0001036600000000 ] - [ 0.0000271400000000, -0.0000345400000000, 0.0001801100000000 ] - [ -0.0000133500000000, 0.0001260000000000, -0.0000816000000000 ] - [ -0.0058751300000000, 0.0000329200000000, -0.0002974900000000 ] - [ 0.0037618800000000, -0.0011470900000000, -0.0009272600000000 ] - [ 0.0021330000000000, -0.0030003100000000, 0.0037769700000000 ] - [ -0.0009594200000000, 0.0036264900000000, -0.0012966400000000 ] - [ -0.0001622200000000, -0.0000211400000000, -0.0000278200000000 ] - [ 0.0001491400000000, -0.0000760800000000, 0.0001036600000000 ] - [ 0.0000271400000000, -0.0000345400000000, -0.0001801100000000 ] - [ -0.0000133500000000, 0.0001260000000000, 0.0000816000000000 ]- atom: 17 displacement: [ -0.0050000000155025, 0.0086602540288940, 0.0000000000000000 ] forces: - [ -0.1296410900000000, 0.2363359100000000, 0.0000000000000000 ] - [ 0.0043222100000000, 0.0000689100000000, 0.0000000000000000 ] - [ 0.0045245200000000, -0.0113740700000000, 0.0000000000000000 ] - [ -0.0016051000000000, -0.0018619900000000, 0.0000000000000000 ] - [ -0.0000490400000000, 0.0000795200000000, 0.0000000000000000 ] - [ 0.0000309600000000, 0.0000258600000000, 0.0000000000000000 ] - [ 0.0000464500000000, -0.0000795900000000, 0.0000000000000000 ] - [ -0.0000272600000000, -0.0000349300000000, 0.0000000000000000 ] - [ -0.0000182800000000, 0.0010497200000000, 0.0011928400000000 ] - [ -0.0003779000000000, 0.0005317300000000, -0.0003928400000000 ] - [ -0.0001096000000000, -0.0008294700000000, -0.0005216800000000 ] - [ 0.0006383600000000, -0.0010900400000000, 0.0000433600000000 ] - [ -0.0000182800000000, 0.0010497200000000, -0.0011928400000000 ] - [ -0.0003779000000000, 0.0005317300000000, 0.0003928400000000 ] - [ -0.0001096000000000, -0.0008294700000000, 0.0005216800000000 ] - [ 0.0006383600000000, -0.0010900400000000, -0.0000433600000000 ] - [ 0.2702003700000000, -0.3496579600000000, 0.0000000000000000 ] - [ -0.0033995400000000, -0.0006649700000000, 0.0000000000000000 ] - [ -0.0054803300000000, 0.0089802000000000, 0.0000000000000000 ] - [ 0.0022501500000000, 0.0011553500000000, 0.0000000000000000 ] - [ 0.0000747200000000, -0.0000244000000000, 0.0000000000000000 ] - [ 0.0000268300000000, 0.0000349400000000, 0.0000000000000000 ] - [ 0.0000004500000000, 0.0001161000000000, 0.0000000000000000 ] - [ 0.0000420300000000, 0.0000638700000000, 0.0000000000000000 ] - [ 0.0060446800000000, 0.0609896100000000, 0.0000000000000000 ] - [ -0.0031553200000000, 0.0011996700000000, 0.0000000000000000 ] - [ -0.0087251300000000, 0.0087446900000000, 0.0000000000000000 ] - [ 0.0028473700000000, -0.0010679000000000, 0.0000000000000000 ] - [ -0.0000493200000000, -0.0000304400000000, 0.0000000000000000 ] - [ -0.0001040500000000, 0.0000057200000000, 0.0000000000000000 ] - [ -0.0000712500000000, 0.0000491000000000, 0.0000000000000000 ] - [ -0.0000121800000000, 0.0000136500000000, 0.0000000000000000 ] - [ -0.0004762300000000, -0.0002608800000000, -0.0004913800000000 ] - [ 0.0003023000000000, -0.0008143300000000, -0.0000329000000000 ] - [ 0.0002445200000000, 0.0003651100000000, 0.0003090800000000 ] - [ -0.0004871700000000, 0.0007876900000000, 0.0003216900000000 ] - [ -0.0004762300000000, -0.0002608800000000, 0.0004913800000000 ] - [ 0.0003023000000000, -0.0008143300000000, 0.0000329000000000 ] - [ 0.0002445200000000, 0.0003651100000000, -0.0003090800000000 ] - [ -0.0004871700000000, 0.0007876900000000, -0.0003216900000000 ] - [ -0.0002565200000000, -0.0001998300000000, -0.0009108000000000 ] - [ -0.0000340500000000, -0.0002635300000000, -0.0000177500000000 ] - [ 0.0002492200000000, 0.0003996000000000, 0.0007924100000000 ] - [ 0.0002892400000000, 0.0003911900000000, 0.0003770300000000 ] - [ -0.0002565200000000, -0.0001998300000000, 0.0009108000000000 ] - [ -0.0000340500000000, -0.0002635300000000, 0.0000177500000000 ] - [ 0.0002492200000000, 0.0003996000000000, -0.0007924100000000 ] - [ 0.0002892400000000, 0.0003911900000000, -0.0003770300000000 ] - [ -0.0558965700000000, 0.0236629400000000, 0.0000000000000000 ] - [ -0.0032433400000000, -0.0040922900000000, 0.0000000000000000 ] - [ -0.0004697800000000, 0.0115794600000000, 0.0000000000000000 ] - [ 0.0005396500000000, 0.0031858700000000, 0.0000000000000000 ] - [ 0.0000531600000000, -0.0000856200000000, 0.0000000000000000 ] - [ -0.0000035900000000, -0.0000902700000000, 0.0000000000000000 ] - [ -0.0000033900000000, -0.0000215500000000, 0.0000000000000000 ] - [ 0.0000484200000000, -0.0000166200000000, 0.0000000000000000 ] - [ 0.0006317200000000, -0.0009744200000000, 0.0000868300000000 ] - [ -0.0001130900000000, -0.0004630100000000, 0.0004637800000000 ] - [ -0.0004481800000000, 0.0006016100000000, 0.0000076600000000 ] - [ 0.0000810200000000, 0.0010954900000000, -0.0009512000000000 ] - [ 0.0006317200000000, -0.0009744200000000, -0.0000868300000000 ] - [ -0.0001130900000000, -0.0004630100000000, -0.0004637800000000 ] - [ -0.0004481800000000, 0.0006016100000000, -0.0000076600000000 ] - [ 0.0000810200000000, 0.0010954900000000, 0.0009512000000000 ] - [ -0.0115307800000000, -0.0033842500000000, 0.0135946800000000 ] - [ -0.0013196300000000, -0.0029800900000000, -0.0029750600000000 ] - [ -0.0012533800000000, 0.0036449500000000, -0.0033430400000000 ] - [ 0.0005353400000000, 0.0014894900000000, 0.0004944700000000 ] - [ -0.0000077900000000, -0.0000348300000000, -0.0000777000000000 ] - [ 0.0000134300000000, -0.0000377900000000, 0.0000355500000000 ] - [ 0.0000096900000000, 0.0000325100000000, 0.0000912100000000 ] - [ -0.0000175800000000, 0.0000459500000000, -0.0000064900000000 ] - [ 0.0007157000000000, -0.0011703700000000, 0.0031196600000000 ] - [ -0.0007305400000000, -0.0005318900000000, 0.0001198900000000 ] - [ -0.0006556700000000, 0.0013153700000000, -0.0008416400000000 ] - [ 0.0007093000000000, 0.0004943400000000, 0.0001358500000000 ] - [ 0.0000779500000000, -0.0001450800000000, -0.0000659200000000 ] - [ -0.0001286400000000, -0.0000887600000000, 0.0000238400000000 ] - [ -0.0000720000000000, 0.0001845600000000, 0.0000760200000000 ] - [ 0.0001529500000000, 0.0000284000000000, 0.0000088900000000 ] - [ -0.0115307800000000, -0.0033842500000000, -0.0135946800000000 ] - [ -0.0013196300000000, -0.0029800900000000, 0.0029750600000000 ] - [ -0.0012533800000000, 0.0036449500000000, 0.0033430400000000 ] - [ 0.0005353400000000, 0.0014894900000000, -0.0004944700000000 ] - [ -0.0000077900000000, -0.0000348300000000, 0.0000777000000000 ] - [ 0.0000134300000000, -0.0000377900000000, -0.0000355500000000 ] - [ 0.0000096900000000, 0.0000325100000000, -0.0000912100000000 ] - [ -0.0000175800000000, 0.0000459500000000, 0.0000064900000000 ] - [ 0.0000779500000000, -0.0001450800000000, 0.0000659200000000 ] - [ -0.0001286400000000, -0.0000887600000000, -0.0000238400000000 ] - [ -0.0000720000000000, 0.0001845600000000, -0.0000760200000000 ] - [ 0.0001529500000000, 0.0000284000000000, -0.0000088900000000 ] - [ 0.0007157000000000, -0.0011703700000000, -0.0031196600000000 ] - [ -0.0007305400000000, -0.0005318900000000, -0.0001198900000000 ] - [ -0.0006556700000000, 0.0013153700000000, 0.0008416400000000 ] - [ 0.0007093000000000, 0.0004943400000000, -0.0001358500000000 ] - [ -0.0596053800000000, 0.0242867100000000, 0.0000000000000000 ] - [ 0.0092685500000000, 0.0147949100000000, 0.0000000000000000 ] - [ 0.0067179200000000, -0.0168712600000000, 0.0000000000000000 ] - [ -0.0034627500000000, -0.0047498200000000, 0.0000000000000000 ] - [ 0.0000121100000000, 0.0000241600000000, 0.0000000000000000 ] - [ -0.0000087600000000, 0.0000484300000000, 0.0000000000000000 ] - [ -0.0000159300000000, -0.0000310100000000, 0.0000000000000000 ] - [ 0.0000041600000000, -0.0000478400000000, 0.0000000000000000 ] - [ -0.0005234600000000, 0.0009224200000000, -0.0017777300000000 ] - [ 0.0006316000000000, 0.0004812300000000, -0.0001400600000000 ] - [ 0.0005396400000000, -0.0010475100000000, 0.0007675300000000 ] - [ -0.0007840600000000, -0.0002887500000000, 0.0000543200000000 ] - [ -0.0005234600000000, 0.0009224200000000, 0.0017777300000000 ] - [ 0.0006316000000000, 0.0004812300000000, 0.0001400600000000 ] - [ 0.0005396400000000, -0.0010475100000000, -0.0007675300000000 ] - [ -0.0007840600000000, -0.0002887500000000, -0.0000543200000000 ] - [ -0.0052795700000000, 0.0011483800000000, 0.0037138600000000 ] - [ 0.0033801700000000, -0.0012395000000000, 0.0007965100000000 ] - [ 0.0034801500000000, -0.0032486300000000, -0.0046685700000000 ] - [ -0.0040777900000000, 0.0017456400000000, -0.0035592300000000 ] - [ -0.0001174900000000, 0.0000673700000000, -0.0002572300000000 ] - [ 0.0001135100000000, -0.0000940500000000, -0.0000481600000000 ] - [ 0.0000968500000000, -0.0000334100000000, 0.0002328900000000 ] - [ -0.0000860900000000, 0.0000761400000000, 0.0000688300000000 ] - [ -0.0052795700000000, 0.0011483800000000, -0.0037138600000000 ] - [ 0.0033801700000000, -0.0012395000000000, -0.0007965100000000 ] - [ 0.0034801500000000, -0.0032486300000000, 0.0046685700000000 ] - [ -0.0040777900000000, 0.0017456400000000, 0.0035592300000000 ] - [ -0.0001174900000000, 0.0000673700000000, 0.0002572300000000 ] - [ 0.0001135100000000, -0.0000940500000000, 0.0000481600000000 ] - [ 0.0000968500000000, -0.0000334100000000, -0.0002328900000000 ] - [ -0.0000860900000000, 0.0000761400000000, -0.0000688300000000 ]- atom: 17 displacement: [ 0.0050000000155025, -0.0086602540288940, 0.0000000000000000 ] forces: - [ 0.1201139400000000, -0.2185439800000000, 0.0000000000000000 ] - [ -0.0042560600000000, -0.0000751500000000, 0.0000000000000000 ] - [ -0.0045273800000000, 0.0113815500000000, 0.0000000000000000 ] - [ 0.0015801200000000, 0.0018206600000000, 0.0000000000000000 ] - [ 0.0000491600000000, -0.0000832700000000, 0.0000000000000000 ] - [ -0.0000299600000000, -0.0000305500000000, 0.0000000000000000 ] - [ -0.0000454600000000, 0.0000736100000000, 0.0000000000000000 ] - [ 0.0000281500000000, 0.0000290500000000, 0.0000000000000000 ] - [ 0.0000214100000000, -0.0010418200000000, -0.0011871400000000 ] - [ 0.0003704900000000, -0.0005238400000000, 0.0003910600000000 ] - [ 0.0001077600000000, 0.0008358100000000, 0.0005172200000000 ] - [ -0.0006324000000000, 0.0010882600000000, -0.0000442500000000 ] - [ 0.0000214100000000, -0.0010418200000000, 0.0011871400000000 ] - [ 0.0003704900000000, -0.0005238400000000, -0.0003910600000000 ] - [ 0.0001077600000000, 0.0008358100000000, -0.0005172200000000 ] - [ -0.0006324000000000, 0.0010882600000000, 0.0000442500000000 ] - [ -0.2626610800000000, 0.3304354600000000, 0.0000000000000000 ] - [ 0.0034444600000000, 0.0007623700000000, 0.0000000000000000 ] - [ 0.0055474300000000, -0.0088796300000000, 0.0000000000000000 ] - [ -0.0021664600000000, -0.0010484500000000, 0.0000000000000000 ] - [ 0.0000006700000000, 0.0001199400000000, 0.0000000000000000 ] - [ 0.0000459400000000, 0.0000623500000000, 0.0000000000000000 ] - [ 0.0000708600000000, -0.0000183100000000, 0.0000000000000000 ] - [ 0.0000284800000000, 0.0000338600000000, 0.0000000000000000 ] - [ -0.0059505600000000, -0.0601011000000000, 0.0000000000000000 ] - [ 0.0029983000000000, -0.0011948000000000, 0.0000000000000000 ] - [ 0.0087084500000000, -0.0087601100000000, 0.0000000000000000 ] - [ -0.0029179000000000, 0.0011349300000000, 0.0000000000000000 ] - [ -0.0000691700000000, 0.0000454100000000, 0.0000000000000000 ] - [ -0.0000152100000000, 0.0000123100000000, 0.0000000000000000 ] - [ -0.0000472100000000, -0.0000299500000000, 0.0000000000000000 ] - [ -0.0001056200000000, 0.0000047600000000, 0.0000000000000000 ] - [ 0.0004240500000000, 0.0003675300000000, 0.0004904600000000 ] - [ -0.0003449900000000, 0.0009207000000000, 0.0000301300000000 ] - [ -0.0002900800000000, -0.0002558000000000, -0.0003073400000000 ] - [ 0.0004344000000000, -0.0006754500000000, -0.0003163700000000 ] - [ 0.0004240500000000, 0.0003675300000000, -0.0004904600000000 ] - [ -0.0003449900000000, 0.0009207000000000, -0.0000301300000000 ] - [ -0.0002900800000000, -0.0002558000000000, 0.0003073400000000 ] - [ 0.0004344000000000, -0.0006754500000000, 0.0003163700000000 ] - [ 0.0003721700000000, 0.0001825500000000, 0.0009058600000000 ] - [ 0.0001546900000000, 0.0002451600000000, 0.0000194100000000 ] - [ -0.0001285600000000, -0.0004211000000000, -0.0007913200000000 ] - [ -0.0001713600000000, -0.0004072900000000, -0.0003739800000000 ] - [ 0.0003721700000000, 0.0001825500000000, -0.0009058600000000 ] - [ 0.0001546900000000, 0.0002451600000000, -0.0000194100000000 ] - [ -0.0001285600000000, -0.0004211000000000, 0.0007913200000000 ] - [ -0.0001713600000000, -0.0004072900000000, 0.0003739800000000 ] - [ 0.0549714700000000, -0.0233888400000000, 0.0000000000000000 ] - [ 0.0032006800000000, 0.0039720700000000, 0.0000000000000000 ] - [ 0.0005052800000000, -0.0117966800000000, 0.0000000000000000 ] - [ -0.0004632100000000, -0.0032593700000000, 0.0000000000000000 ] - [ -0.0000030700000000, -0.0000208600000000, 0.0000000000000000 ] - [ 0.0000525400000000, -0.0000158300000000, 0.0000000000000000 ] - [ 0.0000516100000000, -0.0000856500000000, 0.0000000000000000 ] - [ -0.0000022300000000, -0.0000921000000000, 0.0000000000000000 ] - [ -0.0007045800000000, 0.0008760900000000, -0.0000899800000000 ] - [ 0.0000400000000000, 0.0003633100000000, -0.0004603300000000 ] - [ 0.0003748000000000, -0.0006974800000000, -0.0000047200000000 ] - [ -0.0001534800000000, -0.0011842400000000, 0.0009457600000000 ] - [ -0.0007045800000000, 0.0008760900000000, 0.0000899800000000 ] - [ 0.0000400000000000, 0.0003633100000000, 0.0004603300000000 ] - [ 0.0003748000000000, -0.0006974800000000, 0.0000047200000000 ] - [ -0.0001534800000000, -0.0011842400000000, -0.0009457600000000 ] - [ 0.0114899100000000, 0.0034963600000000, -0.0135838000000000 ] - [ 0.0013196700000000, 0.0029552800000000, 0.0029742300000000 ] - [ 0.0012476400000000, -0.0036247000000000, 0.0033331200000000 ] - [ -0.0005396000000000, -0.0014857200000000, -0.0004820200000000 ] - [ 0.0000084000000000, 0.0000349400000000, 0.0000968400000000 ] - [ -0.0000124100000000, 0.0000378200000000, -0.0000145500000000 ] - [ -0.0000090800000000, -0.0000327100000000, -0.0000697800000000 ] - [ 0.0000178400000000, -0.0000454300000000, 0.0000280600000000 ] - [ -0.0007028700000000, 0.0011496800000000, -0.0031228300000000 ] - [ 0.0007250100000000, 0.0005292800000000, -0.0000991200000000 ] - [ 0.0006505600000000, -0.0013068600000000, 0.0008668100000000 ] - [ -0.0007056400000000, -0.0004918900000000, -0.0001153000000000 ] - [ -0.0000779900000000, 0.0001444900000000, 0.0000874700000000 ] - [ 0.0001271200000000, 0.0000886300000000, -0.0000048300000000 ] - [ 0.0000709600000000, -0.0001828000000000, -0.0000560200000000 ] - [ -0.0001526500000000, -0.0000278800000000, 0.0000110900000000 ] - [ 0.0114899100000000, 0.0034963600000000, 0.0135838000000000 ] - [ 0.0013196700000000, 0.0029552800000000, -0.0029742300000000 ] - [ 0.0012476400000000, -0.0036247000000000, -0.0033331200000000 ] - [ -0.0005396000000000, -0.0014857200000000, 0.0004820200000000 ] - [ 0.0000084000000000, 0.0000349400000000, -0.0000968400000000 ] - [ -0.0000124100000000, 0.0000378200000000, 0.0000145500000000 ] - [ -0.0000090800000000, -0.0000327100000000, 0.0000697800000000 ] - [ 0.0000178400000000, -0.0000454300000000, -0.0000280600000000 ] - [ -0.0000779900000000, 0.0001444900000000, -0.0000874700000000 ] - [ 0.0001271200000000, 0.0000886300000000, 0.0000048300000000 ] - [ 0.0000709600000000, -0.0001828000000000, 0.0000560200000000 ] - [ -0.0001526500000000, -0.0000278800000000, -0.0000110900000000 ] - [ -0.0007028700000000, 0.0011496800000000, 0.0031228300000000 ] - [ 0.0007250100000000, 0.0005292800000000, 0.0000991200000000 ] - [ 0.0006505600000000, -0.0013068600000000, -0.0008668100000000 ] - [ -0.0007056400000000, -0.0004918900000000, 0.0001153000000000 ] - [ 0.0624622900000000, -0.0241067700000000, 0.0000000000000000 ] - [ -0.0092943900000000, -0.0146830300000000, 0.0000000000000000 ] - [ -0.0066982700000000, 0.0168083400000000, 0.0000000000000000 ] - [ 0.0034759200000000, 0.0047514200000000, 0.0000000000000000 ] - [ -0.0000164500000000, -0.0000272100000000, 0.0000000000000000 ] - [ 0.0000043500000000, -0.0000512100000000, 0.0000000000000000 ] - [ 0.0000121600000000, 0.0000287400000000, 0.0000000000000000 ] - [ -0.0000075700000000, 0.0000444000000000, 0.0000000000000000 ] - [ 0.0005234900000000, -0.0009139800000000, 0.0017903300000000 ] - [ -0.0006233400000000, -0.0004744700000000, 0.0001375600000000 ] - [ -0.0005323800000000, 0.0010430700000000, -0.0007705100000000 ] - [ 0.0007837200000000, 0.0002914400000000, -0.0000559500000000 ] - [ 0.0005234900000000, -0.0009139800000000, -0.0017903300000000 ] - [ -0.0006233400000000, -0.0004744700000000, -0.0001375600000000 ] - [ -0.0005323800000000, 0.0010430700000000, 0.0007705100000000 ] - [ 0.0007837200000000, 0.0002914400000000, 0.0000559500000000 ] - [ 0.0052590300000000, -0.0012123500000000, -0.0036517300000000 ] - [ -0.0033721600000000, 0.0012259300000000, -0.0008063900000000 ] - [ -0.0034668700000000, 0.0032400800000000, 0.0046271100000000 ] - [ 0.0040663700000000, -0.0017098600000000, 0.0035504400000000 ] - [ 0.0001169800000000, -0.0000676700000000, 0.0002555200000000 ] - [ -0.0001128000000000, 0.0000935200000000, 0.0000484700000000 ] - [ -0.0000969000000000, 0.0000340700000000, -0.0002316000000000 ] - [ 0.0000861600000000, -0.0000748600000000, -0.0000691100000000 ] - [ 0.0052590300000000, -0.0012123500000000, 0.0036517300000000 ] - [ -0.0033721600000000, 0.0012259300000000, 0.0008063900000000 ] - [ -0.0034668700000000, 0.0032400800000000, -0.0046271100000000 ] - [ 0.0040663700000000, -0.0017098600000000, -0.0035504400000000 ] - [ 0.0001169800000000, -0.0000676700000000, -0.0002555200000000 ] - [ -0.0001128000000000, 0.0000935200000000, -0.0000484700000000 ] - [ -0.0000969000000000, 0.0000340700000000, 0.0002316000000000 ] - [ 0.0000861600000000, -0.0000748600000000, 0.0000691100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002834600000000, -0.0007186500000000, 0.0464192700000000 ] - [ 0.0000073900000000, -0.0000064600000000, 0.0004365100000000 ] - [ -0.0000111200000000, 0.0000051600000000, 0.0008681600000000 ] - [ 0.0000067600000000, 0.0000007300000000, 0.0005793200000000 ] - [ 0.0000002000000000, -0.0000022700000000, -0.0004228200000000 ] - [ -0.0000000200000000, -0.0000027000000000, -0.0003820200000000 ] - [ -0.0000001900000000, -0.0000028100000000, -0.0003952000000000 ] - [ 0.0000008900000000, -0.0000030600000000, -0.0003910200000000 ] - [ -0.0006040900000000, -0.0001591500000000, -0.0012443100000000 ] - [ 0.0011285500000000, -0.0001532200000000, -0.0001980400000000 ] - [ -0.0001262700000000, -0.0003297600000000, -0.0000216400000000 ] - [ -0.0006500500000000, 0.0010375700000000, -0.0000872700000000 ] - [ 0.0005975900000000, 0.0001601000000000, -0.0012410900000000 ] - [ -0.0011167000000000, 0.0001545900000000, -0.0002001200000000 ] - [ 0.0001237500000000, 0.0003331300000000, -0.0000263400000000 ] - [ 0.0006419700000000, -0.0010171300000000, -0.0000884600000000 ] - [ -0.0002676900000000, 0.0011402600000000, -0.0666717900000000 ] - [ 0.0000365800000000, 0.0000557400000000, -0.0012698900000000 ] - [ 0.0000468400000000, 0.0000372800000000, -0.0006489800000000 ] - [ 0.0000311400000000, 0.0000464700000000, -0.0012639200000000 ] - [ 0.0000371900000000, 0.0000489200000000, 0.0006936000000000 ] - [ 0.0000358200000000, 0.0000509700000000, 0.0006174100000000 ] - [ 0.0000357900000000, 0.0000512500000000, 0.0006039900000000 ] - [ 0.0000349000000000, 0.0000524800000000, 0.0006447200000000 ] - [ -0.0000416900000000, -0.0001532300000000, -0.0143064700000000 ] - [ -0.0000596900000000, 0.0000014600000000, -0.0008818700000000 ] - [ -0.0000593600000000, 0.0000054000000000, -0.0034154000000000 ] - [ -0.0000616400000000, 0.0000149700000000, -0.0027362200000000 ] - [ -0.0000626900000000, 0.0000054500000000, 0.0006276000000000 ] - [ -0.0000612800000000, 0.0000075100000000, 0.0006189200000000 ] - [ -0.0000605900000000, 0.0000079400000000, 0.0006426400000000 ] - [ -0.0000609900000000, 0.0000078300000000, 0.0006673200000000 ] - [ 0.0007673000000000, 0.0001176700000000, 0.0006585300000000 ] - [ -0.0009401800000000, 0.0001147600000000, 0.0011611000000000 ] - [ -0.0000462200000000, 0.0001011000000000, 0.0003042100000000 ] - [ 0.0003516900000000, -0.0002898200000000, 0.0002295800000000 ] - [ -0.0008150200000000, -0.0000061100000000, 0.0006593700000000 ] - [ 0.0008755100000000, -0.0000016400000000, 0.0011552700000000 ] - [ -0.0000068800000000, 0.0000079400000000, 0.0003078100000000 ] - [ -0.0004000600000000, 0.0003950100000000, 0.0002331900000000 ] - [ 0.0005002100000000, -0.0002217500000000, 0.0011607900000000 ] - [ -0.0003249400000000, -0.0001408100000000, 0.0003050100000000 ] - [ -0.0001972800000000, 0.0007105200000000, 0.0006584400000000 ] - [ 0.0000893200000000, -0.0003957400000000, 0.0002289600000000 ] - [ -0.0003723100000000, 0.0002062800000000, 0.0011556600000000 ] - [ 0.0004434200000000, 0.0001256700000000, 0.0003070000000000 ] - [ 0.0003180900000000, -0.0007177100000000, 0.0006592400000000 ] - [ 0.0000313900000000, 0.0003740900000000, 0.0002337300000000 ] - [ 0.0001325800000000, -0.0000921800000000, -0.0143068900000000 ] - [ 0.0000073500000000, -0.0000543400000000, -0.0034153100000000 ] - [ 0.0000343200000000, -0.0000547500000000, -0.0027362100000000 ] - [ 0.0000250000000000, -0.0000632800000000, -0.0008820000000000 ] - [ 0.0000278200000000, -0.0000551900000000, 0.0006277500000000 ] - [ 0.0000280900000000, -0.0000553900000000, 0.0006426200000000 ] - [ 0.0000270800000000, -0.0000553700000000, 0.0006671200000000 ] - [ 0.0000249500000000, -0.0000553500000000, 0.0006189500000000 ] - [ 0.0003010200000000, 0.0002461300000000, 0.0010503900000000 ] - [ -0.0003467400000000, 0.0003080500000000, 0.0001968600000000 ] - [ 0.0000900600000000, 0.0000262500000000, 0.0002372800000000 ] - [ -0.0002687300000000, -0.0012887100000000, 0.0015089600000000 ] - [ -0.0003690900000000, -0.0003452700000000, 0.0010495400000000 ] - [ 0.0002700800000000, -0.0004035900000000, 0.0002013300000000 ] - [ -0.0001603700000000, -0.0001287800000000, 0.0002405500000000 ] - [ 0.0001933700000000, 0.0011709700000000, 0.0014934800000000 ] - [ -0.0170219300000000, 0.0029078400000000, 0.0117709700000000 ] - [ 0.0008606300000000, -0.0003640200000000, -0.0012614600000000 ] - [ -0.0001533900000000, 0.0004621700000000, -0.0015812300000000 ] - [ -0.0001557300000000, 0.0006263700000000, -0.0012562300000000 ] - [ 0.0000280800000000, 0.0000068600000000, 0.0007944900000000 ] - [ -0.0000365600000000, 0.0000107500000000, 0.0007143700000000 ] - [ -0.0000032500000000, 0.0000079700000000, 0.0006669900000000 ] - [ 0.0000178900000000, -0.0000320200000000, 0.0007217500000000 ] - [ -0.0012626600000000, 0.0021891300000000, 0.0041128600000000 ] - [ 0.0004623400000000, 0.0002668700000000, -0.0002025900000000 ] - [ 0.0006026700000000, -0.0008017700000000, -0.0000365500000000 ] - [ -0.0006741000000000, -0.0003168800000000, -0.0001209100000000 ] - [ 0.0000495700000000, -0.0001034800000000, 0.0008125000000000 ] - [ -0.0000658000000000, -0.0000508600000000, 0.0006796700000000 ] - [ -0.0000747200000000, 0.0001466700000000, 0.0007067600000000 ] - [ 0.0001337700000000, -0.0000126300000000, 0.0006975600000000 ] - [ 0.0172891700000000, -0.0029486400000000, 0.0119067200000000 ] - [ -0.0008622600000000, 0.0003791600000000, -0.0013022600000000 ] - [ 0.0001583300000000, -0.0004809500000000, -0.0016281500000000 ] - [ 0.0001571400000000, -0.0006377700000000, -0.0012856600000000 ] - [ -0.0000270500000000, -0.0000068700000000, 0.0007761100000000 ] - [ 0.0000366300000000, -0.0000107800000000, 0.0006955600000000 ] - [ 0.0000037600000000, -0.0000085800000000, 0.0006487100000000 ] - [ -0.0000173700000000, 0.0000310500000000, 0.0007026500000000 ] - [ -0.0000501200000000, 0.0001047500000000, 0.0007944300000000 ] - [ 0.0000653700000000, 0.0000510800000000, 0.0006611900000000 ] - [ 0.0000749700000000, -0.0001479400000000, 0.0006883000000000 ] - [ -0.0001363900000000, 0.0000126500000000, 0.0006793100000000 ] - [ 0.0012432600000000, -0.0021521800000000, 0.0040374900000000 ] - [ -0.0004608800000000, -0.0002649100000000, -0.0002143300000000 ] - [ -0.0005951200000000, 0.0007949000000000, -0.0000510300000000 ] - [ 0.0006637600000000, 0.0003116900000000, -0.0001350600000000 ] - [ -0.0002592400000000, -0.0000011300000000, 0.0214400100000000 ] - [ -0.0000161800000000, -0.0000373200000000, 0.0045653000000000 ] - [ -0.0000150800000000, 0.0000450400000000, 0.0007568800000000 ] - [ -0.0000027100000000, 0.0000049600000000, 0.0031487400000000 ] - [ -0.0000024200000000, -0.0000018800000000, -0.0015547400000000 ] - [ -0.0000017700000000, -0.0000019700000000, -0.0014558100000000 ] - [ -0.0000018200000000, -0.0000012500000000, -0.0013886200000000 ] - [ -0.0000017600000000, -0.0000014300000000, -0.0014639900000000 ] - [ 0.0002937900000000, -0.0005881700000000, -0.0031993700000000 ] - [ -0.0004028700000000, -0.0002760800000000, -0.0007080000000000 ] - [ -0.0005184200000000, 0.0007749500000000, -0.0010817900000000 ] - [ 0.0007484800000000, 0.0001478200000000, -0.0009467900000000 ] - [ -0.0002898900000000, 0.0005840200000000, -0.0031887900000000 ] - [ 0.0004047600000000, 0.0002773100000000, -0.0007159100000000 ] - [ 0.0005151300000000, -0.0007655600000000, -0.0010832300000000 ] - [ -0.0007339200000000, -0.0001419900000000, -0.0009476600000000 ] - [ 0.0015634300000000, 0.0019849000000000, 0.0025154800000000 ] - [ -0.0014739500000000, 0.0010573900000000, 0.0012107000000000 ] - [ 0.0005221800000000, -0.0004247400000000, 0.0015835800000000 ] - [ -0.0012570900000000, -0.0031152000000000, 0.0005374600000000 ] - [ -0.0000470300000000, -0.0000428600000000, -0.0017434200000000 ] - [ 0.0000670100000000, -0.0000686000000000, -0.0013958700000000 ] - [ -0.0000403300000000, 0.0000223700000000, -0.0013417200000000 ] - [ 0.0000226400000000, 0.0001089200000000, -0.0014701100000000 ] - [ -0.0016160200000000, -0.0021283000000000, 0.0023040600000000 ] - [ 0.0014681500000000, -0.0010514600000000, 0.0011948600000000 ] - [ -0.0005323100000000, 0.0004312800000000, 0.0015448200000000 ] - [ 0.0012646300000000, 0.0031047200000000, 0.0005034900000000 ] - [ 0.0000469800000000, 0.0000423600000000, -0.0017465000000000 ] - [ -0.0000673200000000, 0.0000687600000000, -0.0013948200000000 ] - [ 0.0000399900000000, -0.0000225200000000, -0.0013403500000000 ] - [ -0.0000226400000000, -0.0001094400000000, -0.0014697400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000204727, 0.0000000000000000 ] forces: - [ -0.0039102600000000, 0.0085266400000000, -0.0006828700000000 ] - [ -0.0053206700000000, -0.0011570000000000, -0.0004227100000000 ] - [ 0.0037238600000000, 0.0024078800000000, 0.0011033100000000 ] - [ -0.0013573700000000, -0.0009965800000000, -0.0000024600000000 ] - [ -0.0000129000000000, 0.0000259600000000, -0.0000278400000000 ] - [ 0.0000155000000000, -0.0000388200000000, 0.0000363500000000 ] - [ 0.0000570000000000, 0.0000173300000000, -0.0000058900000000 ] - [ -0.0000668800000000, -0.0000132200000000, 0.0000009200000000 ] - [ 0.0002109300000000, 0.0000275000000000, 0.0000011600000000 ] - [ -0.0002662300000000, 0.0000118500000000, 0.0000242500000000 ] - [ 0.0000704000000000, 0.0001532800000000, 0.0000104100000000 ] - [ 0.0000241700000000, -0.0002089200000000, -0.0000342200000000 ] - [ 0.0040368800000000, 0.0000517000000000, -0.0000056000000000 ] - [ -0.0019555800000000, -0.0001378000000000, -0.0000434300000000 ] - [ -0.0000566000000000, 0.0011433200000000, 0.0000692100000000 ] - [ 0.0000974000000000, -0.0011386200000000, -0.0000253100000000 ] - [ 0.0131932700000000, -0.0056015300000000, -0.0170405000000000 ] - [ 0.0021927900000000, -0.0002129900000000, 0.0008686400000000 ] - [ 0.0000325100000000, -0.0013860300000000, -0.0001521900000000 ] - [ 0.0000238700000000, 0.0006553300000000, -0.0001558900000000 ] - [ 0.0000196300000000, 0.0000285500000000, 0.0000264700000000 ] - [ 0.0000524100000000, 0.0000738000000000, -0.0000378400000000 ] - [ 0.0000205000000000, 0.0000513900000000, -0.0000046200000000 ] - [ 0.0000514200000000, 0.0000384900000000, 0.0000165900000000 ] - [ -0.0007428900000000, -0.0033250300000000, -0.0001102800000000 ] - [ 0.0017830600000000, 0.0018465300000000, -0.0003267900000000 ] - [ -0.0044890700000000, -0.0075012500000000, 0.0060114500000000 ] - [ 0.0013845200000000, 0.0009701200000000, -0.0004633900000000 ] - [ -0.0000643800000000, -0.0000207200000000, 0.0000082000000000 ] - [ -0.0000530100000000, 0.0000430200000000, -0.0000063500000000 ] - [ -0.0001033400000000, -0.0000047900000000, -0.0000206400000000 ] - [ -0.0000153900000000, 0.0000183900000000, 0.0000175600000000 ] - [ -0.0001893000000000, 0.0000316200000000, 0.0001135900000000 ] - [ 0.0001698800000000, 0.0000594300000000, -0.0001656700000000 ] - [ -0.0000764400000000, 0.0000850900000000, 0.0000775200000000 ] - [ -0.0000371800000000, 0.0000664000000000, 0.0000102900000000 ] - [ -0.0013876400000000, 0.0001296600000000, -0.0025126700000000 ] - [ 0.0014368400000000, 0.0000583200000000, 0.0009874900000000 ] - [ 0.0000510500000000, -0.0001737400000000, -0.0000619300000000 ] - [ -0.0001199200000000, 0.0002839200000000, 0.0000008900000000 ] - [ -0.0000843400000000, -0.0000242900000000, -0.0000666300000000 ] - [ 0.0001928400000000, 0.0000309300000000, 0.0000553300000000 ] - [ 0.0000716300000000, -0.0001787800000000, -0.0000779200000000 ] - [ 0.0000603000000000, 0.0001325900000000, 0.0000888500000000 ] - [ -0.0013439700000000, 0.0000528300000000, 0.0012540900000000 ] - [ 0.0011686900000000, 0.0002555800000000, -0.0006115600000000 ] - [ 0.0001562700000000, -0.0010129100000000, 0.0004597700000000 ] - [ -0.0000660300000000, 0.0009954000000000, -0.0003917100000000 ] - [ 0.0037994300000000, -0.0014631300000000, 0.0004873800000000 ] - [ 0.0027392800000000, 0.0085951900000000, 0.0111203000000000 ] - [ -0.0018743800000000, 0.0006183900000000, -0.0007495100000000 ] - [ 0.0010428500000000, -0.0005328700000000, 0.0006313200000000 ] - [ 0.0000493900000000, -0.0000549300000000, 0.0000078100000000 ] - [ -0.0000012000000000, -0.0000477700000000, -0.0000088100000000 ] - [ -0.0000141800000000, -0.0000384200000000, 0.0000265600000000 ] - [ 0.0000713200000000, -0.0000798500000000, -0.0000372500000000 ] - [ -0.0001958500000000, -0.0000510600000000, -0.0000509700000000 ] - [ 0.0001198800000000, -0.0001040200000000, 0.0000646600000000 ] - [ -0.0000553100000000, -0.0001427100000000, 0.0000736700000000 ] - [ -0.0000032900000000, 0.0001466700000000, -0.0001356100000000 ] - [ -0.0014044300000000, -0.0000193200000000, 0.0012584700000000 ] - [ 0.0010345200000000, -0.0002681700000000, -0.0004630500000000 ] - [ -0.0002378100000000, -0.0009197300000000, -0.0006016300000000 ] - [ 0.0001330900000000, 0.0008620000000000, 0.0006642400000000 ] - [ -0.0399386700000000, 0.0000631000000000, 0.0000693500000000 ] - [ 0.0018585200000000, 0.0001143200000000, 0.0000669900000000 ] - [ 0.0000632500000000, -0.0011515700000000, 0.0004223000000000 ] - [ -0.0001276200000000, 0.0010315000000000, -0.0004446700000000 ] - [ -0.0000171600000000, 0.0000001800000000, 0.0000080900000000 ] - [ 0.0000197900000000, -0.0000016900000000, 0.0000050000000000 ] - [ -0.0000029200000000, -0.0000112300000000, 0.0000133800000000 ] - [ 0.0000002500000000, 0.0000132000000000, 0.0000092600000000 ] - [ 0.0000170800000000, -0.0002466500000000, -0.0007166300000000 ] - [ 0.0001108700000000, 0.0000292700000000, 0.0005417900000000 ] - [ -0.0001746200000000, -0.0000255400000000, 0.0002018800000000 ] - [ 0.0001484800000000, 0.0000832300000000, 0.0000099000000000 ] - [ 0.0000180900000000, -0.0000836700000000, 0.0002072400000000 ] - [ 0.0001113300000000, 0.0001929400000000, -0.0002570800000000 ] - [ -0.0001758100000000, 0.0001370700000000, 0.0000770700000000 ] - [ 0.0001485000000000, -0.0000835800000000, 0.0000075900000000 ] - [ -0.0014483900000000, -0.0000007100000000, -0.0000177100000000 ] - [ 0.0007557000000000, 0.0000344000000000, -0.0000174700000000 ] - [ 0.0000864600000000, -0.0004202400000000, -0.0001794300000000 ] - [ 0.0000292400000000, 0.0003856900000000, 0.0001678600000000 ] - [ -0.0001181900000000, 0.0000002400000000, -0.0000103600000000 ] - [ 0.0000932500000000, 0.0000044400000000, -0.0000201700000000 ] - [ 0.0000026800000000, -0.0000568300000000, -0.0000293300000000 ] - [ -0.0000048900000000, 0.0000521200000000, 0.0000145300000000 ] - [ -0.0000113900000000, -0.0000143300000000, -0.0000322400000000 ] - [ 0.0000068800000000, 0.0000037700000000, 0.0000065000000000 ] - [ -0.0000178700000000, 0.0000108800000000, -0.0000075900000000 ] - [ 0.0000257600000000, 0.0000002100000000, -0.0000113700000000 ] - [ 0.0030716800000000, -0.0025646200000000, 0.0026372900000000 ] - [ 0.0029978700000000, 0.0026752000000000, -0.0025701000000000 ] - [ -0.0015030700000000, -0.0000608900000000, -0.0001210500000000 ] - [ 0.0024362100000000, -0.0000132200000000, -0.0000125700000000 ] - [ 0.0192913000000000, 0.0001969300000000, -0.0000501900000000 ] - [ -0.0038747600000000, -0.0004496000000000, -0.0000747000000000 ] - [ -0.0006886500000000, 0.0021251700000000, -0.0003734200000000 ] - [ -0.0000624300000000, -0.0019115100000000, 0.0004264800000000 ] - [ 0.0000568100000000, -0.0000049500000000, 0.0000019700000000 ] - [ -0.0000637000000000, 0.0000011200000000, 0.0000138900000000 ] - [ 0.0000019500000000, 0.0000376000000000, 0.0000149000000000 ] - [ 0.0000004400000000, -0.0000375400000000, -0.0000214600000000 ] - [ 0.0000525200000000, 0.0000866800000000, 0.0004502300000000 ] - [ -0.0000281300000000, -0.0000154800000000, -0.0003552300000000 ] - [ 0.0001004900000000, -0.0000357800000000, -0.0000876700000000 ] - [ -0.0001296700000000, -0.0000410300000000, 0.0000014500000000 ] - [ -0.0003275700000000, 0.0006827500000000, -0.0027357100000000 ] - [ -0.0004793400000000, -0.0010132800000000, 0.0026194900000000 ] - [ 0.0010691400000000, -0.0003057200000000, 0.0001259700000000 ] - [ -0.0009422400000000, 0.0002042400000000, 0.0000080800000000 ] - [ -0.0000660100000000, -0.0011460500000000, 0.0013703700000000 ] - [ -0.0003185300000000, 0.0003344500000000, -0.0009382700000000 ] - [ -0.0006735900000000, 0.0002850900000000, 0.0000013700000000 ] - [ 0.0010877600000000, -0.0001750600000000, -0.0004237000000000 ] - [ -0.0000530700000000, -0.0000747500000000, -0.0003667200000000 ] - [ -0.0000407100000000, 0.0001669400000000, 0.0004282800000000 ] - [ -0.0001358300000000, -0.0000377600000000, 0.0000025300000000 ] - [ 0.0001626100000000, 0.0000385300000000, -0.0000542600000000 ] - [ 0.0011007400000000, -0.0018259000000000, -0.0012266800000000 ] - [ 0.0009009200000000, 0.0009094300000000, 0.0008360800000000 ] - [ -0.0015543700000000, 0.0002257400000000, -0.0000069900000000 ] - [ 0.0033720100000000, 0.0000401900000000, 0.0003127900000000 ] - [ 0.0000065200000000, -0.0000125800000000, 0.0000370200000000 ] - [ -0.0000031700000000, 0.0000057400000000, -0.0000157800000000 ] - [ -0.0000218000000000, 0.0000039000000000, 0.0000024500000000 ] - [ 0.0000175500000000, 0.0000054100000000, -0.0000138600000000 ]- atom: 65 displacement: [ -0.0100000000000000, -0.0000000000204727, 0.0000000000000000 ] forces: - [ 0.0038985900000000, -0.0085340000000000, 0.0006968100000000 ] - [ 0.0053887800000000, 0.0011255500000000, 0.0004070800000000 ] - [ -0.0037685700000000, -0.0024687100000000, -0.0011059200000000 ] - [ 0.0013546700000000, 0.0010050300000000, -0.0000024700000000 ] - [ 0.0000130300000000, -0.0000301700000000, 0.0000295500000000 ] - [ -0.0000144700000000, 0.0000338200000000, -0.0000345000000000 ] - [ -0.0000565000000000, -0.0000227200000000, 0.0000076000000000 ] - [ 0.0000680800000000, 0.0000078000000000, 0.0000009400000000 ] - [ -0.0002123600000000, -0.0000215300000000, 0.0000011500000000 ] - [ 0.0002670100000000, -0.0000064800000000, -0.0000243100000000 ] - [ -0.0000714300000000, -0.0001481800000000, -0.0000099100000000 ] - [ -0.0000253800000000, 0.0002157100000000, 0.0000346400000000 ] - [ -0.0040240000000000, -0.0000545000000000, -0.0000054500000000 ] - [ 0.0019553500000000, 0.0001360000000000, 0.0000450300000000 ] - [ 0.0000505100000000, -0.0011331300000000, -0.0000691800000000 ] - [ -0.0001019400000000, 0.0011542500000000, 0.0000246200000000 ] - [ -0.0132155500000000, 0.0057346600000000, 0.0172703800000000 ] - [ -0.0021398600000000, 0.0003328300000000, -0.0008543600000000 ] - [ 0.0000402400000000, 0.0015061000000000, 0.0001596400000000 ] - [ 0.0000531800000000, -0.0005698100000000, 0.0001570200000000 ] - [ 0.0000552600000000, 0.0000679000000000, -0.0000285600000000 ] - [ 0.0000201300000000, 0.0000242900000000, 0.0000353500000000 ] - [ 0.0000517000000000, 0.0000467400000000, 0.0000025100000000 ] - [ 0.0000192400000000, 0.0000597800000000, -0.0000185100000000 ] - [ 0.0006349200000000, 0.0033395300000000, 0.0001074200000000 ] - [ -0.0019224300000000, -0.0018387500000000, 0.0003339800000000 ] - [ 0.0043058800000000, 0.0075931100000000, -0.0060711900000000 ] - [ -0.0015060900000000, -0.0009556700000000, 0.0004747900000000 ] - [ -0.0000553600000000, 0.0000359800000000, -0.0000099200000000 ] - [ -0.0000662700000000, -0.0000246100000000, 0.0000044000000000 ] - [ -0.0000150900000000, 0.0000233400000000, 0.0000186000000000 ] - [ -0.0001031500000000, -0.0000005900000000, -0.0000197300000000 ] - [ 0.0001403300000000, 0.0000763400000000, -0.0001167800000000 ] - [ -0.0002186100000000, 0.0000466200000000, 0.0001643100000000 ] - [ 0.0000280800000000, 0.0000239800000000, -0.0000794900000000 ] - [ -0.0000104200000000, 0.0000424700000000, -0.0000125200000000 ] - [ 0.0013316700000000, -0.0000183000000000, 0.0024999600000000 ] - [ -0.0014858500000000, 0.0000529800000000, -0.0009943200000000 ] - [ -0.0000952900000000, 0.0002756100000000, 0.0000626300000000 ] - [ 0.0000728900000000, -0.0001768400000000, -0.0000002200000000 ] - [ 0.0002050200000000, 0.0000071000000000, 0.0000640200000000 ] - [ -0.0000745600000000, -0.0000486500000000, -0.0000576600000000 ] - [ 0.0000458000000000, 0.0001614600000000, 0.0000761400000000 ] - [ 0.0000578500000000, -0.0001509200000000, -0.0000914700000000 ] - [ 0.0014667000000000, -0.0000688900000000, -0.0012522400000000 ] - [ -0.0010460700000000, -0.0002699800000000, 0.0006018800000000 ] - [ -0.0000370600000000, 0.0009994900000000, -0.0004622000000000 ] - [ 0.0001793100000000, -0.0010149500000000, 0.0003924800000000 ] - [ -0.0037481700000000, 0.0013565200000000, -0.0004852200000000 ] - [ -0.0028136100000000, -0.0086755200000000, -0.0111057500000000 ] - [ 0.0019457400000000, -0.0007200400000000, 0.0007556600000000 ] - [ -0.0009970100000000, 0.0004214600000000, -0.0006197400000000 ] - [ 0.0000015600000000, -0.0000518400000000, -0.0000100400000000 ] - [ 0.0000501800000000, -0.0000584400000000, 0.0000069000000000 ] - [ 0.0000636300000000, -0.0000696500000000, -0.0000284900000000 ] - [ -0.0000254700000000, -0.0000297900000000, 0.0000351300000000 ] - [ 0.0001250800000000, -0.0000459300000000, 0.0000486700000000 ] - [ -0.0001948300000000, 0.0000092300000000, -0.0000667000000000 ] - [ -0.0000162600000000, 0.0000454200000000, -0.0000760700000000 ] - [ -0.0000692300000000, -0.0002441400000000, 0.0001344800000000 ] - [ 0.0013378500000000, -0.0000736300000000, -0.0012473100000000 ] - [ -0.0011075700000000, 0.0001759800000000, 0.0004601600000000 ] - [ 0.0001597900000000, 0.0008179400000000, 0.0005960500000000 ] - [ -0.0002030600000000, -0.0009666000000000, -0.0006736300000000 ] - [ 0.0402027900000000, 0.0000623800000000, 0.0000671900000000 ] - [ -0.0018576900000000, -0.0001065300000000, -0.0000358100000000 ] - [ -0.0000628800000000, 0.0011421600000000, -0.0003933900000000 ] - [ 0.0001288500000000, -0.0010404000000000, 0.0004741100000000 ] - [ 0.0000181500000000, 0.0000001000000000, 0.0000085000000000 ] - [ -0.0000189200000000, 0.0000020200000000, 0.0000150500000000 ] - [ 0.0000035100000000, 0.0000111000000000, 0.0000043000000000 ] - [ 0.0000002500000000, -0.0000128500000000, 0.0000091200000000 ] - [ -0.0000167900000000, 0.0002478700000000, 0.0007380800000000 ] - [ -0.0001133700000000, -0.0000291700000000, -0.0005253700000000 ] - [ 0.0001753200000000, 0.0000276100000000, -0.0001852800000000 ] - [ -0.0001495200000000, -0.0000831500000000, 0.0000099100000000 ] - [ -0.0000158000000000, 0.0000847400000000, -0.0001871600000000 ] - [ -0.0001128200000000, -0.0001917200000000, 0.0002739300000000 ] - [ 0.0001740800000000, -0.0001359000000000, -0.0000587400000000 ] - [ -0.0001495400000000, 0.0000826900000000, 0.0000078400000000 ] - [ 0.0014537500000000, -0.0000006200000000, -0.0000180400000000 ] - [ -0.0007563000000000, -0.0000335200000000, 0.0000005100000000 ] - [ -0.0000877500000000, 0.0004199200000000, 0.0001598900000000 ] - [ -0.0000273800000000, -0.0003866400000000, -0.0001902800000000 ] - [ 0.0001185300000000, 0.0000001900000000, -0.0000107000000000 ] - [ -0.0000924200000000, -0.0000041400000000, -0.0000031800000000 ] - [ -0.0000020400000000, 0.0000561400000000, 0.0000060600000000 ] - [ 0.0000052500000000, -0.0000523500000000, -0.0000390800000000 ] - [ 0.0000108300000000, 0.0000144400000000, 0.0000098700000000 ] - [ -0.0000079300000000, -0.0000036800000000, -0.0000284400000000 ] - [ 0.0000172800000000, -0.0000105400000000, -0.0000156800000000 ] - [ -0.0000265400000000, 0.0000001800000000, -0.0000113900000000 ] - [ -0.0031149500000000, 0.0026068500000000, -0.0026879400000000 ] - [ -0.0029565700000000, -0.0026303400000000, 0.0025208800000000 ] - [ 0.0014999100000000, 0.0000730800000000, 0.0001128200000000 ] - [ -0.0024348700000000, -0.0000132600000000, -0.0000126800000000 ] - [ -0.0192781400000000, -0.0002241900000000, -0.0000500500000000 ] - [ 0.0038729300000000, 0.0004389600000000, 0.0000555800000000 ] - [ 0.0006960500000000, -0.0021256600000000, 0.0003603400000000 ] - [ 0.0000527800000000, 0.0019176900000000, -0.0004376800000000 ] - [ -0.0000611100000000, 0.0000017200000000, 0.0000019900000000 ] - [ 0.0000594900000000, -0.0000042800000000, -0.0000083500000000 ] - [ -0.0000056100000000, -0.0000396800000000, -0.0000101700000000 ] - [ -0.0000039000000000, 0.0000343700000000, 0.0000260300000000 ] - [ -0.0000497000000000, -0.0000831400000000, -0.0004473400000000 ] - [ 0.0000331100000000, 0.0000194800000000, 0.0003608800000000 ] - [ -0.0000971800000000, 0.0000385700000000, 0.0000937300000000 ] - [ 0.0001341000000000, 0.0000445000000000, 0.0000014800000000 ] - [ 0.0003165900000000, -0.0006831000000000, 0.0027465400000000 ] - [ 0.0004912700000000, 0.0010126500000000, -0.0026067500000000 ] - [ -0.0010608300000000, 0.0003068500000000, -0.0001300400000000 ] - [ 0.0009468700000000, -0.0001900900000000, 0.0000080700000000 ] - [ 0.0000585200000000, 0.0011473500000000, -0.0013690900000000 ] - [ 0.0003303400000000, -0.0003352200000000, 0.0009456500000000 ] - [ 0.0006750700000000, -0.0002880300000000, 0.0000013900000000 ] - [ -0.0010915500000000, 0.0001825400000000, 0.0004318500000000 ] - [ 0.0000504000000000, 0.0000743000000000, 0.0003724200000000 ] - [ 0.0000425400000000, -0.0001670900000000, -0.0004214500000000 ] - [ 0.0001357300000000, 0.0000370300000000, 0.0000026000000000 ] - [ -0.0001622500000000, -0.0000362400000000, 0.0000562600000000 ] - [ -0.0013785800000000, 0.0016701300000000, 0.0011635800000000 ] - [ -0.0006398900000000, -0.0010613300000000, -0.0009030600000000 ] - [ 0.0015551000000000, -0.0002355600000000, -0.0000070700000000 ] - [ -0.0033736300000000, -0.0000099100000000, -0.0003383500000000 ] - [ -0.0000070400000000, 0.0000126100000000, -0.0000323700000000 ] - [ 0.0000033600000000, -0.0000055900000000, 0.0000208200000000 ] - [ 0.0000218500000000, -0.0000033700000000, 0.0000025300000000 ] - [ -0.0000176000000000, -0.0000050000000000, 0.0000190000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033153900000000, -0.0085538100000000, 0.0023085700000000 ] - [ -0.0090655100000000, 0.0014056900000000, 0.0023085700000000 ] - [ 0.0057501200000000, 0.0071481200000000, 0.0023085700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005992700000000 ] - [ -0.0000949700000000, 0.0000756900000000, -0.0004667400000000 ] - [ 0.0001130400000000, 0.0000444000000000, -0.0004667400000000 ] - [ -0.0000180600000000, -0.0001200900000000, -0.0004667400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003738600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006885600000000 ] - [ 0.0000434100000000, -0.0000073100000000, -0.0003621100000000 ] - [ -0.0000153700000000, 0.0000412500000000, -0.0003621100000000 ] - [ -0.0000280400000000, -0.0000339400000000, -0.0003621100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073049700000000 ] - [ -0.0003524300000000, 0.0000738300000000, 0.0002095500000000 ] - [ 0.0001122800000000, -0.0003421300000000, 0.0002095500000000 ] - [ 0.0002401500000000, 0.0002683000000000, 0.0002095500000000 ] - [ -0.0174606600000000, 0.0057199900000000, 0.0118975700000000 ] - [ 0.0026233700000000, -0.0018918800000000, -0.0012848100000000 ] - [ 0.0003963600000000, -0.0035992900000000, -0.0016067300000000 ] - [ -0.0003013600000000, 0.0004212500000000, -0.0012721300000000 ] - [ 0.0001326600000000, 0.0000042200000000, 0.0007840600000000 ] - [ -0.0000169400000000, 0.0000491700000000, 0.0007033300000000 ] - [ 0.0000180200000000, 0.0001349000000000, 0.0006570900000000 ] - [ 0.0000071100000000, 0.0000147600000000, 0.0007111100000000 ] - [ 0.0003267300000000, 0.0032178500000000, -0.0012848100000000 ] - [ 0.0029189000000000, 0.0021429000000000, -0.0016067300000000 ] - [ 0.0037766700000000, -0.0179813700000000, 0.0118975700000000 ] - [ -0.0002141300000000, -0.0004716100000000, -0.0012721300000000 ] - [ -0.0000341200000000, -0.0000392600000000, 0.0007033300000000 ] - [ -0.0001258300000000, -0.0000518400000000, 0.0006570900000000 ] - [ -0.0000699800000000, 0.0001127800000000, 0.0007840600000000 ] - [ -0.0000163400000000, -0.0000012300000000, 0.0007111100000000 ] - [ 0.0000507900000000, 0.0000479700000000, 0.0008031300000000 ] - [ -0.0000932700000000, 0.0000414700000000, 0.0006970200000000 ] - [ -0.0000253000000000, 0.0001352000000000, 0.0006876000000000 ] - [ -0.0000395900000000, 0.0000017200000000, 0.0006699400000000 ] - [ -0.0031130700000000, -0.0002479700000000, 0.0040359400000000 ] - [ 0.0008259100000000, 0.0001905200000000, -0.0000400400000000 ] - [ -0.0001471900000000, -0.0001304800000000, -0.0001239100000000 ] - [ -0.0001360500000000, 0.0005870800000000, -0.0002056000000000 ] - [ 0.0000161500000000, -0.0000679700000000, 0.0008031300000000 ] - [ 0.0001297400000000, -0.0000456900000000, 0.0006876000000000 ] - [ 0.0000212900000000, 0.0000334200000000, 0.0006699400000000 ] - [ 0.0000825500000000, 0.0000600400000000, 0.0006970200000000 ] - [ 0.0013417900000000, 0.0028199800000000, 0.0040359400000000 ] - [ -0.0000394100000000, 0.0001927100000000, -0.0001239100000000 ] - [ 0.0005764500000000, -0.0001757200000000, -0.0002056000000000 ] - [ -0.0002479600000000, -0.0008105200000000, -0.0000400400000000 ] - [ -0.0033152600000000, 0.0014563900000000, -0.0016067300000000 ] - [ 0.0136839900000000, 0.0122613800000000, 0.0118975700000000 ] - [ -0.0029501000000000, -0.0013259700000000, -0.0012848100000000 ] - [ 0.0005154900000000, 0.0000503600000000, -0.0012721300000000 ] - [ 0.0001078100000000, -0.0000830500000000, 0.0006570900000000 ] - [ -0.0000626700000000, -0.0001170000000000, 0.0007840600000000 ] - [ 0.0000510600000000, -0.0000099200000000, 0.0007033300000000 ] - [ 0.0000092300000000, -0.0000135400000000, 0.0007111100000000 ] - [ -0.0000669400000000, 0.0000200000000000, 0.0008031300000000 ] - [ 0.0000183000000000, -0.0000351500000000, 0.0006699400000000 ] - [ 0.0000107200000000, -0.0001015100000000, 0.0006970200000000 ] - [ -0.0001044400000000, -0.0000895100000000, 0.0006876000000000 ] - [ 0.0017712800000000, -0.0025720100000000, 0.0040359400000000 ] - [ -0.0004404000000000, -0.0004113600000000, -0.0002056000000000 ] - [ -0.0005779500000000, 0.0006200000000000, -0.0000400400000000 ] - [ 0.0001866000000000, -0.0000622300000000, -0.0001239100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1164978900000000 ] - [ 0.0000513200000000, -0.0005023400000000, -0.0021383100000000 ] - [ 0.0004093800000000, 0.0002956100000000, -0.0021383100000000 ] - [ -0.0004606900000000, 0.0002067300000000, -0.0021383100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008450700000000 ] - [ -0.0000049900000000, -0.0000024600000000, 0.0007955500000000 ] - [ 0.0000046200000000, -0.0000030900000000, 0.0007955500000000 ] - [ 0.0000003700000000, 0.0000055500000000, 0.0007955500000000 ] - [ -0.0001977400000000, 0.0001925100000000, 0.0009787000000000 ] - [ 0.0002655800000000, 0.0000749900000000, 0.0009787000000000 ] - [ -0.0000678500000000, -0.0002675000000000, 0.0009787000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003415900000000 ] - [ 0.0007223000000000, -0.0001954500000000, 0.0009768800000000 ] - [ -0.0005304200000000, -0.0005278000000000, 0.0009768800000000 ] - [ -0.0001918800000000, 0.0007232600000000, 0.0009768800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003427700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026070000000000 ] - [ 0.0000083100000000, -0.0002012300000000, 0.0001671000000000 ] - [ 0.0001701100000000, 0.0001078100000000, 0.0001671000000000 ] - [ -0.0001784200000000, 0.0000934200000000, 0.0001671000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013272000000000 ] - [ 0.0000084900000000, -0.0000253400000000, 0.0006071400000000 ] - [ 0.0000177000000000, 0.0000200300000000, 0.0006071400000000 ] - [ -0.0000261900000000, 0.0000053100000000, 0.0006071400000000 ] - [ -0.0000214400000000, 0.0000075400000000, 0.0007977400000000 ] - [ 0.0000172500000000, 0.0000148000000000, 0.0007977400000000 ] - [ 0.0000041900000000, -0.0000223400000000, 0.0007977400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007702500000000 ] - [ 0.0026632000000000, -0.0014024700000000, -0.0011095100000000 ] - [ -0.0025461800000000, -0.0016051600000000, -0.0011095100000000 ] - [ -0.0001170200000000, 0.0030076300000000, -0.0011095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005740700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0628190900000000 ] - [ 0.0004234700000000, 0.0013874900000000, 0.0024763500000000 ] - [ -0.0014133300000000, -0.0003270100000000, 0.0024763500000000 ] - [ 0.0009898700000000, -0.0010604800000000, 0.0024763500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019794900000000 ] - [ 0.0000066800000000, 0.0000224500000000, -0.0015162400000000 ] - [ -0.0000227900000000, -0.0000054400000000, -0.0015162400000000 ] - [ 0.0000161000000000, -0.0000170200000000, -0.0015162400000000 ] - [ 0.0001364300000000, -0.0000550700000000, -0.0017399900000000 ] - [ -0.0001159100000000, -0.0000906200000000, -0.0017399900000000 ] - [ -0.0000205200000000, 0.0001456900000000, -0.0017399900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013417900000000 ] - [ -0.0034407200000000, 0.0011725300000000, -0.0006162500000000 ] - [ 0.0027358000000000, 0.0023934800000000, -0.0006162500000000 ] - [ 0.0007049200000000, -0.0035660100000000, -0.0006162500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000614800000000 ] - [ 0.0011006900000000, 0.0010597200000000, -0.0017764900000000 ] - [ -0.0014680900000000, 0.0004233600000000, -0.0017764900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010985700000000 ] - [ 0.0003674000000000, -0.0014830900000000, -0.0017764900000000 ] - [ -0.0007869000000000, -0.0003212100000000, -0.0017991700000000 ] - [ 0.0006716200000000, -0.0005208800000000, -0.0017991700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010327000000000 ] - [ 0.0001152800000000, 0.0008420800000000, -0.0017991700000000 ] - [ -0.0027189900000000, -0.0011850300000000, 0.0063828400000000 ] - [ 0.0023857600000000, -0.0017622000000000, 0.0063828400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039564900000000 ] - [ 0.0003332300000000, 0.0029472300000000, 0.0063828400000000 ] - [ 0.0000184100000000, 0.0000064200000000, -0.0016768100000000 ] - [ -0.0000147600000000, 0.0000127400000000, -0.0016768100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016153700000000 ] - [ -0.0000036500000000, -0.0000191600000000, -0.0016768100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0033305700000000, 0.0085420900000000, -0.0022940100000000 ] - [ 0.0090629600000000, -0.0013866900000000, -0.0022940100000000 ] - [ -0.0057323900000000, -0.0071554100000000, -0.0022940100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005966200000000 ] - [ 0.0000946600000000, -0.0000752500000000, 0.0004686400000000 ] - [ -0.0001125000000000, -0.0000443500000000, 0.0004686400000000 ] - [ 0.0000178400000000, 0.0001196100000000, 0.0004686400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003747500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006881400000000 ] - [ -0.0000422800000000, 0.0000066900000000, 0.0003630100000000 ] - [ 0.0000153500000000, -0.0000399500000000, 0.0003630100000000 ] - [ 0.0000269300000000, 0.0000332700000000, 0.0003630100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074155700000000 ] - [ 0.0003537400000000, -0.0000685800000000, -0.0002126500000000 ] - [ -0.0001174800000000, 0.0003406300000000, -0.0002126500000000 ] - [ -0.0002362600000000, -0.0002720500000000, -0.0002126500000000 ] - [ 0.0173221700000000, -0.0055875800000000, -0.0117825500000000 ] - [ -0.0025524300000000, 0.0019885200000000, 0.0012776900000000 ] - [ -0.0003255100000000, 0.0036930400000000, 0.0016015200000000 ] - [ 0.0003735000000000, -0.0003192600000000, 0.0012685200000000 ] - [ -0.0000599600000000, 0.0000948300000000, -0.0007864600000000 ] - [ 0.0000902600000000, 0.0000538900000000, -0.0007046600000000 ] - [ 0.0000541200000000, -0.0000295300000000, -0.0006580300000000 ] - [ 0.0000660200000000, 0.0000886200000000, -0.0007125500000000 ] - [ -0.0004458900000000, -0.0032047300000000, 0.0012776900000000 ] - [ -0.0030355100000000, -0.0021284300000000, 0.0016015200000000 ] - [ -0.0038221000000000, 0.0177952300000000, -0.0117825500000000 ] - [ 0.0000897400000000, 0.0004830900000000, 0.0012685200000000 ] - [ -0.0000918000000000, 0.0000512300000000, -0.0007046600000000 ] - [ -0.0000014800000000, 0.0000616300000000, -0.0006580300000000 ] - [ -0.0000521500000000, -0.0000993400000000, -0.0007864600000000 ] - [ -0.0001097600000000, 0.0000128600000000, -0.0007125500000000 ] - [ -0.0001036800000000, 0.0000668000000000, -0.0008041800000000 ] - [ 0.0000380900000000, 0.0000738400000000, -0.0006986200000000 ] - [ -0.0000277500000000, -0.0000201200000000, -0.0006893000000000 ] - [ -0.0000102700000000, 0.0001118200000000, -0.0006714900000000 ] - [ 0.0031276300000000, 0.0003663400000000, -0.0041145800000000 ] - [ -0.0008845900000000, -0.0000781400000000, 0.0000486200000000 ] - [ 0.0001020200000000, 0.0002472000000000, 0.0001332700000000 ] - [ 0.0000804000000000, -0.0004741200000000, 0.0002120100000000 ] - [ 0.0001096900000000, 0.0000563900000000, -0.0008041800000000 ] - [ -0.0000035500000000, 0.0000340900000000, -0.0006893000000000 ] - [ 0.0001019700000000, -0.0000470200000000, -0.0006714900000000 ] - [ 0.0000449100000000, -0.0000699000000000, -0.0006986200000000 ] - [ -0.0012465500000000, -0.0028917800000000, -0.0041145800000000 ] - [ 0.0001630700000000, -0.0002119500000000, 0.0001332700000000 ] - [ -0.0004508000000000, 0.0001674300000000, 0.0002120100000000 ] - [ 0.0003746300000000, 0.0008051500000000, 0.0000486200000000 ] - [ 0.0033610300000000, -0.0015646200000000, 0.0016015200000000 ] - [ -0.0135000800000000, -0.0122076500000000, -0.0117825500000000 ] - [ 0.0029983200000000, 0.0012162100000000, 0.0012776900000000 ] - [ -0.0004632400000000, -0.0001638300000000, 0.0012685200000000 ] - [ -0.0000526300000000, -0.0000321000000000, -0.0006580300000000 ] - [ 0.0001121000000000, 0.0000045100000000, -0.0007864600000000 ] - [ 0.0000015300000000, -0.0001051100000000, -0.0007046600000000 ] - [ 0.0000437400000000, -0.0001014900000000, -0.0007125500000000 ] - [ -0.0000060100000000, -0.0001231900000000, -0.0008041800000000 ] - [ -0.0000917100000000, -0.0000648000000000, -0.0006714900000000 ] - [ -0.0000829900000000, -0.0000039400000000, -0.0006986200000000 ] - [ 0.0000313000000000, -0.0000139700000000, -0.0006893000000000 ] - [ -0.0018810800000000, 0.0025254400000000, -0.0041145800000000 ] - [ 0.0003704000000000, 0.0003066900000000, 0.0002120100000000 ] - [ 0.0005099700000000, -0.0007270100000000, 0.0000486200000000 ] - [ -0.0002650900000000, -0.0000352500000000, 0.0001332700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1107277200000000 ] - [ -0.0000514900000000, 0.0004991000000000, 0.0021551900000000 ] - [ -0.0004064900000000, -0.0002941400000000, 0.0021551900000000 ] - [ 0.0004579800000000, -0.0002049600000000, 0.0021551900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008339800000000 ] - [ 0.0000050700000000, 0.0000026000000000, -0.0007786200000000 ] - [ -0.0000047900000000, 0.0000030900000000, -0.0007786200000000 ] - [ -0.0000002800000000, -0.0000056900000000, -0.0007786200000000 ] - [ 0.0001974100000000, -0.0001924200000000, -0.0009618100000000 ] - [ -0.0002653500000000, -0.0000747500000000, -0.0009618100000000 ] - [ 0.0000679400000000, 0.0002671700000000, -0.0009618100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003259900000000 ] - [ -0.0007317900000000, 0.0001972900000000, -0.0009633200000000 ] - [ 0.0005367500000000, 0.0005351000000000, -0.0009633200000000 ] - [ 0.0001950400000000, -0.0007323900000000, -0.0009633200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003240000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026225300000000 ] - [ -0.0000093000000000, 0.0002012800000000, -0.0001899300000000 ] - [ -0.0001696600000000, -0.0001086900000000, -0.0001899300000000 ] - [ 0.0001789600000000, -0.0000925800000000, -0.0001899300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013557200000000 ] - [ -0.0000084900000000, 0.0000257100000000, -0.0006242700000000 ] - [ -0.0000180300000000, -0.0000202100000000, -0.0006242700000000 ] - [ 0.0000265100000000, -0.0000055100000000, -0.0006242700000000 ] - [ 0.0000213800000000, -0.0000076900000000, -0.0008157200000000 ] - [ -0.0000173500000000, -0.0000146700000000, -0.0008157200000000 ] - [ -0.0000040200000000, 0.0000223600000000, -0.0008157200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007926300000000 ] - [ -0.0026606200000000, 0.0014013400000000, 0.0011189600000000 ] - [ 0.0025439100000000, 0.0016035000000000, 0.0011189600000000 ] - [ 0.0001167100000000, -0.0030048400000000, 0.0011189600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005649500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0572464800000000 ] - [ -0.0004185500000000, -0.0013852800000000, -0.0024690600000000 ] - [ 0.0014089600000000, 0.0003301600000000, -0.0024690600000000 ] - [ -0.0009904100000000, 0.0010551200000000, -0.0024690600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019863900000000 ] - [ -0.0000066500000000, -0.0000226900000000, 0.0015193200000000 ] - [ 0.0000229800000000, 0.0000055800000000, 0.0015193200000000 ] - [ -0.0000163200000000, 0.0000171100000000, 0.0015193200000000 ] - [ -0.0001360600000000, 0.0000547700000000, 0.0017445100000000 ] - [ 0.0001154600000000, 0.0000904400000000, 0.0017445100000000 ] - [ 0.0000205900000000, -0.0001452100000000, 0.0017445100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013462300000000 ] - [ 0.0034780000000000, -0.0011814200000000, 0.0005942500000000 ] - [ -0.0027621400000000, -0.0024213200000000, 0.0005942500000000 ] - [ -0.0007158600000000, 0.0036027400000000, 0.0005942500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000823400000000 ] - [ -0.0010988400000000, -0.0010573600000000, 0.0017819500000000 ] - [ 0.0014651200000000, -0.0004229400000000, 0.0017819500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011035200000000 ] - [ -0.0003662800000000, 0.0014803000000000, 0.0017819500000000 ] - [ 0.0007969800000000, 0.0003248200000000, 0.0018045700000000 ] - [ -0.0006797900000000, 0.0005278000000000, 0.0018045700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010302500000000 ] - [ -0.0001171900000000, -0.0008526200000000, 0.0018045700000000 ] - [ 0.0027067500000000, 0.0011733800000000, -0.0064132700000000 ] - [ -0.0023695500000000, 0.0017574300000000, -0.0064132700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039605800000000 ] - [ -0.0003372000000000, -0.0029308100000000, -0.0064132700000000 ] - [ -0.0000179200000000, -0.0000063600000000, 0.0016810500000000 ] - [ 0.0000144700000000, -0.0000123400000000, 0.0016810500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016192900000000 ] - [ 0.0000034500000000, 0.0000187000000000, 0.0016810500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000204727, 0.0000000000000000 ] forces: - [ 0.0307374000000000, -0.0335628400000000, 0.0000000000000000 ] - [ 0.0290343900000000, 0.0181976700000000, 0.0000000000000000 ] - [ -0.0146427600000000, -0.0093838400000000, 0.0000000000000000 ] - [ 0.0021851000000000, 0.0033529300000000, 0.0000000000000000 ] - [ 0.0000069200000000, -0.0000458700000000, 0.0000000000000000 ] - [ -0.0000030600000000, 0.0000297100000000, 0.0000000000000000 ] - [ -0.0000635300000000, -0.0000165600000000, 0.0000000000000000 ] - [ 0.0000607700000000, 0.0000215800000000, 0.0000000000000000 ] - [ -0.0012369400000000, -0.0000865100000000, -0.0000123200000000 ] - [ 0.0015668300000000, 0.0000855300000000, -0.0000385800000000 ] - [ -0.0001609300000000, -0.0009287800000000, -0.0001096400000000 ] - [ -0.0001745600000000, 0.0010739500000000, 0.0001508400000000 ] - [ -0.0012369400000000, -0.0000865100000000, 0.0000123200000000 ] - [ 0.0015668300000000, 0.0000855300000000, 0.0000385800000000 ] - [ -0.0001609300000000, -0.0009287800000000, 0.0001096400000000 ] - [ -0.0001745600000000, 0.0010739500000000, -0.0001508400000000 ] - [ 0.1045099900000000, -0.0071978000000000, 0.0000000000000000 ] - [ -0.0156105700000000, 0.0017222300000000, 0.0000000000000000 ] - [ -0.0008332200000000, 0.0072523500000000, 0.0000000000000000 ] - [ 0.0013826600000000, -0.0031654500000000, 0.0000000000000000 ] - [ 0.0000573900000000, 0.0000753000000000, 0.0000000000000000 ] - [ 0.0000141700000000, 0.0000271100000000, 0.0000000000000000 ] - [ 0.0000558800000000, 0.0000433300000000, 0.0000000000000000 ] - [ 0.0000180500000000, 0.0000452700000000, 0.0000000000000000 ] - [ 0.0011979900000000, 0.0193193400000000, 0.0000000000000000 ] - [ -0.0075675900000000, -0.0086191100000000, 0.0000000000000000 ] - [ 0.0361614700000000, -0.0323995900000000, 0.0000000000000000 ] - [ -0.0049140200000000, -0.0039278200000000, 0.0000000000000000 ] - [ -0.0000453800000000, 0.0000477100000000, 0.0000000000000000 ] - [ -0.0000682400000000, -0.0000228800000000, 0.0000000000000000 ] - [ -0.0000168600000000, 0.0000203600000000, 0.0000000000000000 ] - [ -0.0001031000000000, -0.0000080500000000, 0.0000000000000000 ] - [ 0.0010391000000000, 0.0000954000000000, -0.0006510400000000 ] - [ -0.0011975600000000, 0.0000377200000000, 0.0009232300000000 ] - [ 0.0001159400000000, 0.0000377300000000, -0.0002442400000000 ] - [ 0.0000750400000000, -0.0000319900000000, -0.0000371700000000 ] - [ 0.0010391000000000, 0.0000954000000000, 0.0006510400000000 ] - [ -0.0011975600000000, 0.0000377200000000, -0.0009232300000000 ] - [ 0.0001159400000000, 0.0000377300000000, 0.0002442400000000 ] - [ 0.0000750400000000, -0.0000319900000000, 0.0000371700000000 ] - [ 0.0008763600000000, 0.0001304000000000, 0.0003655400000000 ] - [ -0.0008182500000000, -0.0002461100000000, -0.0004978700000000 ] - [ -0.0000427100000000, 0.0008880100000000, 0.0004403200000000 ] - [ 0.0001563500000000, -0.0008004500000000, -0.0004090700000000 ] - [ 0.0008763600000000, 0.0001304000000000, -0.0003655400000000 ] - [ -0.0008182500000000, -0.0002461100000000, 0.0004978700000000 ] - [ -0.0000427100000000, 0.0008880100000000, -0.0004403200000000 ] - [ 0.0001563500000000, -0.0008004500000000, 0.0004090700000000 ] - [ -0.0179370100000000, 0.0050751900000000, 0.0000000000000000 ] - [ 0.0521090200000000, 0.0437759800000000, 0.0000000000000000 ] - [ 0.0081248400000000, -0.0040511900000000, 0.0000000000000000 ] - [ -0.0023544700000000, 0.0017423500000000, 0.0000000000000000 ] - [ 0.0000044700000000, -0.0000452800000000, 0.0000000000000000 ] - [ 0.0000399000000000, -0.0000520600000000, 0.0000000000000000 ] - [ 0.0000707400000000, -0.0000746700000000, 0.0000000000000000 ] - [ -0.0000213200000000, -0.0000410600000000, 0.0000000000000000 ] - [ 0.0008127000000000, -0.0001582400000000, 0.0002963500000000 ] - [ -0.0008868300000000, 0.0001856700000000, -0.0004053900000000 ] - [ 0.0000999600000000, 0.0006495800000000, -0.0005181500000000 ] - [ -0.0002156900000000, -0.0010538000000000, 0.0007391500000000 ] - [ 0.0008127000000000, -0.0001582400000000, -0.0002963500000000 ] - [ -0.0008868300000000, 0.0001856700000000, 0.0004053900000000 ] - [ 0.0000999600000000, 0.0006495800000000, 0.0005181500000000 ] - [ -0.0002156900000000, -0.0010538000000000, -0.0007391500000000 ] - [ 0.0192742100000000, -0.0002007100000000, 0.0002033600000000 ] - [ -0.0038792100000000, -0.0002865500000000, 0.0004427700000000 ] - [ -0.0006890400000000, 0.0022782100000000, -0.0013971300000000 ] - [ -0.0000553300000000, -0.0017577600000000, 0.0010029200000000 ] - [ 0.0000585700000000, 0.0000030900000000, 0.0000103700000000 ] - [ -0.0000616100000000, -0.0000009200000000, 0.0000170000000000 ] - [ 0.0000033800000000, 0.0000347600000000, -0.0000125400000000 ] - [ 0.0000019000000000, -0.0000394000000000, 0.0000270900000000 ] - [ -0.0003261400000000, 0.0011058000000000, 0.0034625600000000 ] - [ -0.0004808100000000, -0.0005908700000000, -0.0027450700000000 ] - [ 0.0010646700000000, 0.0001129300000000, -0.0006955500000000 ] - [ -0.0009445200000000, -0.0001940800000000, 0.0000085300000000 ] - [ 0.0000496900000000, 0.0000645800000000, -0.0001252200000000 ] - [ -0.0000302200000000, -0.0000371200000000, 0.0001250300000000 ] - [ 0.0000986600000000, -0.0000580700000000, 0.0000303900000000 ] - [ -0.0001306500000000, 0.0000431100000000, 0.0000108900000000 ] - [ 0.0192742100000000, -0.0002007100000000, -0.0002033600000000 ] - [ -0.0038792100000000, -0.0002865500000000, -0.0004427700000000 ] - [ -0.0006890400000000, 0.0022782100000000, 0.0013971300000000 ] - [ -0.0000553300000000, -0.0017577600000000, -0.0010029200000000 ] - [ 0.0000585700000000, 0.0000030900000000, -0.0000103700000000 ] - [ -0.0000616100000000, -0.0000009200000000, -0.0000170000000000 ] - [ 0.0000033800000000, 0.0000347600000000, 0.0000125400000000 ] - [ 0.0000019000000000, -0.0000394000000000, -0.0000270900000000 ] - [ 0.0000496900000000, 0.0000645800000000, 0.0001252200000000 ] - [ -0.0000302200000000, -0.0000371200000000, -0.0001250300000000 ] - [ 0.0000986600000000, -0.0000580700000000, -0.0000303900000000 ] - [ -0.0001306500000000, 0.0000431100000000, -0.0000108900000000 ] - [ -0.0003261400000000, 0.0011058000000000, -0.0034625600000000 ] - [ -0.0004808100000000, -0.0005908700000000, 0.0027450700000000 ] - [ 0.0010646700000000, 0.0001129300000000, 0.0006955500000000 ] - [ -0.0009445200000000, -0.0001940800000000, -0.0000085300000000 ] - [ -0.2658153900000000, -0.0015058900000000, 0.0000000000000000 ] - [ 0.0181030400000000, 0.0016269500000000, 0.0000000000000000 ] - [ 0.0040770300000000, -0.0096813400000000, 0.0000000000000000 ] - [ 0.0012490200000000, 0.0080458500000000, 0.0000000000000000 ] - [ -0.0000630200000000, -0.0000015500000000, 0.0000000000000000 ] - [ 0.0000587400000000, -0.0000053400000000, 0.0000000000000000 ] - [ -0.0000027900000000, -0.0000336000000000, 0.0000000000000000 ] - [ 0.0000033200000000, 0.0000339100000000, 0.0000000000000000 ] - [ -0.0002044400000000, -0.0003936100000000, -0.0023814900000000 ] - [ 0.0000650100000000, 0.0002340600000000, 0.0020546900000000 ] - [ -0.0006165500000000, 0.0001667800000000, 0.0003295200000000 ] - [ 0.0007604300000000, -0.0000003700000000, 0.0000018600000000 ] - [ -0.0002044400000000, -0.0003936100000000, 0.0023814900000000 ] - [ 0.0000650100000000, 0.0002340600000000, -0.0020546900000000 ] - [ -0.0006165500000000, 0.0001667800000000, -0.0003295200000000 ] - [ 0.0007604300000000, -0.0000003700000000, -0.0000018600000000 ] - [ 0.0043298400000000, 0.0074774500000000, -0.0106992200000000 ] - [ 0.0051975100000000, -0.0054515800000000, 0.0097136500000000 ] - [ 0.0033256700000000, -0.0009282600000000, 0.0000030700000000 ] - [ -0.0064171700000000, 0.0002376000000000, 0.0010453200000000 ] - [ -0.0000267700000000, 0.0000488300000000, 0.0002486000000000 ] - [ 0.0000067400000000, -0.0000263200000000, -0.0002138900000000 ] - [ 0.0000929800000000, -0.0000057100000000, -0.0000008400000000 ] - [ -0.0000756100000000, -0.0000206100000000, -0.0000344400000000 ] - [ 0.0043298400000000, 0.0074774500000000, 0.0106992200000000 ] - [ 0.0051975100000000, -0.0054515800000000, -0.0097136500000000 ] - [ 0.0033256700000000, -0.0009282600000000, -0.0000030700000000 ] - [ -0.0064171700000000, 0.0002376000000000, -0.0010453200000000 ] - [ -0.0000267700000000, 0.0000488300000000, -0.0002486000000000 ] - [ 0.0000067400000000, -0.0000263200000000, 0.0002138900000000 ] - [ 0.0000929800000000, -0.0000057100000000, 0.0000008400000000 ] - [ -0.0000756100000000, -0.0000206100000000, 0.0000344400000000 ]- atom: 97 displacement: [ -0.0100000000000000, -0.0000000000204727, 0.0000000000000000 ] forces: - [ -0.0311147100000000, 0.0336405000000000, 0.0000000000000000 ] - [ -0.0290322900000000, -0.0178045300000000, 0.0000000000000000 ] - [ 0.0147746000000000, 0.0094933600000000, 0.0000000000000000 ] - [ -0.0021773700000000, -0.0033896100000000, 0.0000000000000000 ] - [ -0.0000058300000000, 0.0000408100000000, 0.0000000000000000 ] - [ 0.0000031900000000, -0.0000348100000000, 0.0000000000000000 ] - [ 0.0000644300000000, 0.0000112400000000, 0.0000000000000000 ] - [ -0.0000596400000000, -0.0000276800000000, 0.0000000000000000 ] - [ 0.0012330300000000, 0.0000931500000000, -0.0000123000000000 ] - [ -0.0015684800000000, -0.0000791900000000, 0.0000426300000000 ] - [ 0.0001631500000000, 0.0009345000000000, 0.0001106300000000 ] - [ 0.0001760100000000, -0.0010726300000000, -0.0001506600000000 ] - [ 0.0012330300000000, 0.0000931500000000, 0.0000123000000000 ] - [ -0.0015684800000000, -0.0000791900000000, -0.0000426300000000 ] - [ 0.0001631500000000, 0.0009345000000000, -0.0001106300000000 ] - [ 0.0001760100000000, -0.0010726300000000, 0.0001506600000000 ] - [ -0.1125227300000000, 0.0085423300000000, 0.0000000000000000 ] - [ 0.0155346900000000, -0.0017319400000000, 0.0000000000000000 ] - [ 0.0009072400000000, -0.0072369800000000, 0.0000000000000000 ] - [ -0.0013181700000000, 0.0032877200000000, 0.0000000000000000 ] - [ 0.0000183800000000, 0.0000186200000000, 0.0000000000000000 ] - [ 0.0000599400000000, 0.0000678000000000, 0.0000000000000000 ] - [ 0.0000160500000000, 0.0000516800000000, 0.0000000000000000 ] - [ 0.0000515300000000, 0.0000501700000000, 0.0000000000000000 ] - [ -0.0013109000000000, -0.0194254700000000, 0.0000000000000000 ] - [ 0.0075308000000000, 0.0085987200000000, 0.0000000000000000 ] - [ -0.0363797800000000, 0.0315469900000000, 0.0000000000000000 ] - [ 0.0047977800000000, 0.0039730600000000, 0.0000000000000000 ] - [ -0.0000709100000000, -0.0000313700000000, 0.0000000000000000 ] - [ -0.0000480100000000, 0.0000424600000000, 0.0000000000000000 ] - [ -0.0000994400000000, -0.0000015700000000, 0.0000000000000000 ] - [ -0.0000139400000000, 0.0000289000000000, 0.0000000000000000 ] - [ -0.0010752200000000, 0.0000098600000000, 0.0006562200000000 ] - [ 0.0011492000000000, 0.0000658600000000, -0.0009280800000000 ] - [ -0.0001643800000000, 0.0000728100000000, 0.0002454200000000 ] - [ -0.0001235000000000, 0.0001362100000000, 0.0000377500000000 ] - [ -0.0010752200000000, 0.0000098600000000, -0.0006562200000000 ] - [ 0.0011492000000000, 0.0000658600000000, 0.0009280800000000 ] - [ -0.0001643800000000, 0.0000728100000000, -0.0002454200000000 ] - [ -0.0001235000000000, 0.0001362100000000, -0.0000377500000000 ] - [ -0.0007636500000000, -0.0001555200000000, -0.0003576700000000 ] - [ 0.0009356700000000, 0.0002277200000000, 0.0004944900000000 ] - [ 0.0001573600000000, -0.0009073500000000, -0.0004426100000000 ] - [ -0.0000374700000000, 0.0007827900000000, 0.0004087900000000 ] - [ -0.0007636500000000, -0.0001555200000000, 0.0003576700000000 ] - [ 0.0009356700000000, 0.0002277200000000, -0.0004944900000000 ] - [ 0.0001573600000000, -0.0009073500000000, 0.0004426100000000 ] - [ -0.0000374700000000, 0.0007827900000000, -0.0004087900000000 ] - [ 0.0179403700000000, -0.0051280500000000, 0.0000000000000000 ] - [ -0.0508385900000000, -0.0414168300000000, 0.0000000000000000 ] - [ -0.0081204500000000, 0.0039937000000000, 0.0000000000000000 ] - [ 0.0024041100000000, -0.0018294900000000, 0.0000000000000000 ] - [ 0.0000429600000000, -0.0000598700000000, 0.0000000000000000 ] - [ 0.0000078300000000, -0.0000523200000000, 0.0000000000000000 ] - [ -0.0000245800000000, -0.0000319300000000, 0.0000000000000000 ] - [ 0.0000651400000000, -0.0000677000000000, 0.0000000000000000 ] - [ -0.0008905000000000, 0.0000680400000000, -0.0002876400000000 ] - [ 0.0008144800000000, -0.0002816600000000, 0.0004027400000000 ] - [ -0.0001694000000000, -0.0007438100000000, 0.0005153800000000 ] - [ 0.0001413800000000, 0.0009630100000000, -0.0007428500000000 ] - [ -0.0008905000000000, 0.0000680400000000, 0.0002876400000000 ] - [ 0.0008144800000000, -0.0002816600000000, -0.0004027400000000 ] - [ -0.0001694000000000, -0.0007438100000000, -0.0005153800000000 ] - [ 0.0001413800000000, 0.0009630100000000, 0.0007428500000000 ] - [ -0.0192943200000000, 0.0002204700000000, 0.0002037200000000 ] - [ 0.0038660700000000, 0.0002906800000000, -0.0003994400000000 ] - [ 0.0006947500000000, -0.0022829100000000, 0.0014246300000000 ] - [ 0.0000591400000000, 0.0017593900000000, -0.0009777800000000 ] - [ -0.0000577900000000, -0.0000034300000000, 0.0000102600000000 ] - [ 0.0000624300000000, 0.0000008400000000, 0.0000032000000000 ] - [ -0.0000030400000000, -0.0000350700000000, 0.0000332300000000 ] - [ -0.0000013400000000, 0.0000395500000000, -0.0000053300000000 ] - [ 0.0003183400000000, -0.0011088700000000, -0.0034578100000000 ] - [ 0.0004900800000000, 0.0005869200000000, 0.0027544800000000 ] - [ -0.0010655600000000, -0.0001227200000000, 0.0007248100000000 ] - [ 0.0009435500000000, 0.0002005500000000, 0.0000085200000000 ] - [ -0.0000526700000000, -0.0000645100000000, 0.0001461500000000 ] - [ 0.0000309700000000, 0.0000379000000000, -0.0001057700000000 ] - [ -0.0000986500000000, 0.0000565700000000, -0.0000107100000000 ] - [ 0.0001302500000000, -0.0000422300000000, 0.0000108700000000 ] - [ -0.0192943200000000, 0.0002204700000000, -0.0002037200000000 ] - [ 0.0038660700000000, 0.0002906800000000, 0.0003994400000000 ] - [ 0.0006947500000000, -0.0022829100000000, -0.0014246300000000 ] - [ 0.0000591400000000, 0.0017593900000000, 0.0009777800000000 ] - [ -0.0000577900000000, -0.0000034300000000, -0.0000102600000000 ] - [ 0.0000624300000000, 0.0000008400000000, -0.0000032000000000 ] - [ -0.0000030400000000, -0.0000350700000000, -0.0000332300000000 ] - [ -0.0000013400000000, 0.0000395500000000, 0.0000053300000000 ] - [ -0.0000526700000000, -0.0000645100000000, -0.0001461500000000 ] - [ 0.0000309700000000, 0.0000379000000000, 0.0001057700000000 ] - [ -0.0000986500000000, 0.0000565700000000, 0.0000107100000000 ] - [ 0.0001302500000000, -0.0000422300000000, -0.0000108700000000 ] - [ 0.0003183400000000, -0.0011088700000000, 0.0034578100000000 ] - [ 0.0004900800000000, 0.0005869200000000, -0.0027544800000000 ] - [ -0.0010655600000000, -0.0001227200000000, -0.0007248100000000 ] - [ 0.0009435500000000, 0.0002005500000000, -0.0000085200000000 ] - [ 0.2731622600000000, -0.0015050000000000, 0.0000000000000000 ] - [ -0.0180135500000000, -0.0016517300000000, 0.0000000000000000 ] - [ -0.0041235400000000, 0.0097145200000000, 0.0000000000000000 ] - [ -0.0012720500000000, -0.0080708800000000, 0.0000000000000000 ] - [ 0.0000578400000000, -0.0000018000000000, 0.0000000000000000 ] - [ -0.0000632500000000, 0.0000015300000000, 0.0000000000000000 ] - [ -0.0000006200000000, 0.0000311800000000, 0.0000000000000000 ] - [ -0.0000065600000000, -0.0000376300000000, 0.0000000000000000 ] - [ 0.0002202000000000, 0.0003966900000000, 0.0023894900000000 ] - [ -0.0000692700000000, -0.0002335400000000, -0.0020497100000000 ] - [ 0.0006178300000000, -0.0001559500000000, -0.0003370800000000 ] - [ -0.0007573300000000, -0.0000006300000000, 0.0000018200000000 ] - [ 0.0002202000000000, 0.0003966900000000, -0.0023894900000000 ] - [ -0.0000692700000000, -0.0002335400000000, 0.0020497100000000 ] - [ 0.0006178300000000, -0.0001559500000000, 0.0003370800000000 ] - [ -0.0007573300000000, -0.0000006300000000, -0.0000018200000000 ] - [ -0.0043153800000000, -0.0075072400000000, 0.0107636500000000 ] - [ -0.0052141900000000, 0.0054024800000000, -0.0096282000000000 ] - [ -0.0033265300000000, 0.0009461500000000, 0.0000029900000000 ] - [ 0.0064309200000000, -0.0002977000000000, -0.0010760200000000 ] - [ 0.0000291300000000, -0.0000487000000000, -0.0002486200000000 ] - [ -0.0000087200000000, 0.0000269400000000, 0.0002138000000000 ] - [ -0.0000927900000000, 0.0000065500000000, -0.0000008900000000 ] - [ 0.0000751700000000, 0.0000189700000000, 0.0000350500000000 ] - [ -0.0043153800000000, -0.0075072400000000, -0.0107636500000000 ] - [ -0.0052141900000000, 0.0054024800000000, 0.0096282000000000 ] - [ -0.0033265300000000, 0.0009461500000000, -0.0000029900000000 ] - [ 0.0064309200000000, -0.0002977000000000, 0.0010760200000000 ] - [ 0.0000291300000000, -0.0000487000000000, 0.0002486200000000 ] - [ -0.0000087200000000, 0.0000269400000000, -0.0002138000000000 ] - [ -0.0000927900000000, 0.0000065500000000, 0.0000008900000000 ] - [ 0.0000751700000000, 0.0000189700000000, -0.0000350500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000402900000000, -0.0000148400000000, -0.0025566300000000 ] - [ -0.0000330000000000, -0.0000274700000000, -0.0025566300000000 ] - [ -0.0000072900000000, 0.0000423100000000, -0.0025566300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015304000000000 ] - [ -0.0000010600000000, 0.0000008600000000, 0.0009377900000000 ] - [ 0.0000012700000000, 0.0000004900000000, 0.0009377900000000 ] - [ -0.0000002100000000, -0.0000013500000000, 0.0009377900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008281800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062650200000000 ] - [ -0.0004368200000000, 0.0002530700000000, 0.0002209900000000 ] - [ -0.0000007600000000, -0.0005048300000000, 0.0002209900000000 ] - [ 0.0004375800000000, 0.0002517600000000, 0.0002209900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062770600000000 ] - [ 0.0004355100000000, -0.0002523100000000, 0.0002230900000000 ] - [ 0.0000007600000000, 0.0005033200000000, 0.0002230900000000 ] - [ -0.0004362700000000, -0.0002510100000000, 0.0002230900000000 ] - [ 0.0004428900000000, -0.0000276700000000, 0.0214396900000000 ] - [ 0.0000614600000000, 0.0000410700000000, 0.0045633800000000 ] - [ 0.0000385900000000, 0.0000314300000000, 0.0007556900000000 ] - [ 0.0000335800000000, 0.0000545400000000, 0.0031476000000000 ] - [ 0.0000361800000000, 0.0000503300000000, -0.0015536700000000 ] - [ 0.0000360700000000, 0.0000528200000000, -0.0014547200000000 ] - [ 0.0000356800000000, 0.0000547400000000, -0.0013885400000000 ] - [ 0.0000358300000000, 0.0000527300000000, -0.0014638800000000 ] - [ -0.0000663000000000, 0.0000326900000000, 0.0045633800000000 ] - [ -0.0000465100000000, 0.0000177100000000, 0.0007556900000000 ] - [ -0.0001974800000000, 0.0003973900000000, 0.0214396900000000 ] - [ -0.0000640200000000, 0.0000018200000000, 0.0031476000000000 ] - [ -0.0000637700000000, 0.0000048300000000, -0.0014547200000000 ] - [ -0.0000652400000000, 0.0000035300000000, -0.0013885400000000 ] - [ -0.0000616800000000, 0.0000061700000000, -0.0015536700000000 ] - [ -0.0000635800000000, 0.0000046600000000, -0.0014638800000000 ] - [ -0.0018105200000000, -0.0001332400000000, -0.0031927700000000 ] - [ 0.0007423400000000, 0.0000914800000000, -0.0010824900000000 ] - [ 0.0000280100000000, -0.0001378600000000, -0.0009466400000000 ] - [ -0.0001627500000000, 0.0006019700000000, -0.0007109800000000 ] - [ 0.0017578800000000, 0.0002479300000000, -0.0031943200000000 ] - [ -0.0007951600000000, 0.0000241000000000, -0.0010827100000000 ] - [ -0.0000820900000000, 0.0002528500000000, -0.0009477000000000 ] - [ 0.0001089400000000, -0.0004853600000000, -0.0007128700000000 ] - [ 0.0007898700000000, 0.0016345800000000, -0.0031927700000000 ] - [ -0.0001333900000000, 0.0000446700000000, -0.0009466400000000 ] - [ 0.0006026900000000, -0.0001600400000000, -0.0007109800000000 ] - [ -0.0002919400000000, -0.0006886200000000, -0.0010824900000000 ] - [ -0.0006642300000000, -0.0016463400000000, -0.0031943200000000 ] - [ 0.0002600200000000, -0.0000553400000000, -0.0009477000000000 ] - [ -0.0004748000000000, 0.0001483400000000, -0.0007128700000000 ] - [ 0.0004184500000000, 0.0006765800000000, -0.0010827100000000 ] - [ 0.0000079200000000, -0.0000491300000000, 0.0007556900000000 ] - [ -0.0002454100000000, -0.0003697200000000, 0.0214396900000000 ] - [ 0.0000048400000000, -0.0000737600000000, 0.0045633800000000 ] - [ 0.0000304400000000, -0.0000563500000000, 0.0031476000000000 ] - [ 0.0000295600000000, -0.0000582700000000, -0.0013885400000000 ] - [ 0.0000255000000000, -0.0000565000000000, -0.0015536700000000 ] - [ 0.0000277100000000, -0.0000576400000000, -0.0014547200000000 ] - [ 0.0000277600000000, -0.0000574000000000, -0.0014638800000000 ] - [ 0.0010206500000000, -0.0015013300000000, -0.0031927700000000 ] - [ -0.0004399400000000, -0.0004419300000000, -0.0007109800000000 ] - [ -0.0004504000000000, 0.0005971400000000, -0.0010824900000000 ] - [ 0.0001053800000000, 0.0000931900000000, -0.0009466400000000 ] - [ -0.0010936600000000, 0.0013984100000000, -0.0031943200000000 ] - [ 0.0003658600000000, 0.0003370200000000, -0.0007128700000000 ] - [ 0.0003767100000000, -0.0007006800000000, -0.0010827100000000 ] - [ -0.0001779300000000, -0.0001975100000000, -0.0009477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0572226600000000 ] - [ -0.0000646600000000, 0.0004590400000000, 0.0024752200000000 ] - [ -0.0003652100000000, -0.0002855100000000, 0.0024752200000000 ] - [ 0.0004298700000000, -0.0001735300000000, 0.0024752200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019796100000000 ] - [ 0.0000111900000000, -0.0000209600000000, -0.0015096300000000 ] - [ 0.0000125600000000, 0.0000201700000000, -0.0015096300000000 ] - [ -0.0000237500000000, 0.0000007900000000, -0.0015096300000000 ] - [ 0.0027484600000000, -0.0014386600000000, -0.0005964100000000 ] - [ -0.0026201400000000, -0.0016609100000000, -0.0005964100000000 ] - [ -0.0001283200000000, 0.0030995600000000, -0.0005964100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000848600000000 ] - [ -0.0004483200000000, 0.0001542100000000, -0.0017337500000000 ] - [ 0.0003577100000000, 0.0003111500000000, -0.0017337500000000 ] - [ 0.0000906100000000, -0.0004653600000000, -0.0017337500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013368600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0628586800000000 ] - [ 0.0000656900000000, -0.0004634200000000, 0.0024714000000000 ] - [ 0.0003684900000000, 0.0002886000000000, 0.0024714000000000 ] - [ -0.0004341800000000, 0.0001748200000000, 0.0024714000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019982800000000 ] - [ -0.0000110300000000, 0.0000212200000000, -0.0015297500000000 ] - [ -0.0000128600000000, -0.0000201600000000, -0.0015297500000000 ] - [ 0.0000238900000000, -0.0000010500000000, -0.0015297500000000 ] - [ 0.0004488200000000, -0.0001545700000000, -0.0017537100000000 ] - [ -0.0003582800000000, -0.0003114100000000, -0.0017537100000000 ] - [ -0.0000905500000000, 0.0004659800000000, -0.0017537100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013550100000000 ] - [ -0.0027344100000000, 0.0014314900000000, -0.0006157300000000 ] - [ 0.0026069200000000, 0.0016523200000000, -0.0006157300000000 ] - [ 0.0001275000000000, -0.0030838200000000, -0.0006157300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000577800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1959432800000000 ] - [ 0.0000012500000000, 0.0000063400000000, -0.0058709900000000 ] - [ -0.0000061200000000, -0.0000020900000000, -0.0058709900000000 ] - [ 0.0000048700000000, -0.0000042500000000, -0.0058709900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037805300000000 ] - [ 0.0000001800000000, 0.0000001600000000, 0.0032084400000000 ] - [ -0.0000002300000000, 0.0000000800000000, 0.0032084400000000 ] - [ 0.0000000400000000, -0.0000002300000000, 0.0032084400000000 ] - [ -0.0023878400000000, 0.0009932600000000, 0.0033370500000000 ] - [ 0.0020541000000000, 0.0015713000000000, 0.0033370500000000 ] - [ 0.0003337300000000, -0.0025645600000000, 0.0033370500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020010900000000 ] - [ 0.0023830000000000, -0.0009908600000000, 0.0033321800000000 ] - [ -0.0020496100000000, -0.0015683100000000, 0.0033321800000000 ] - [ -0.0003333900000000, 0.0025591600000000, 0.0033321800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020026100000000 ] - [ -0.0126639300000000, -0.0068899400000000, 0.0008736600000000 ] - [ 0.0122988200000000, -0.0075223100000000, 0.0008736600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031474100000000 ] - [ 0.0003651000000000, 0.0144122500000000, 0.0008736600000000 ] - [ 0.0004885700000000, 0.0002137500000000, 0.0035381300000000 ] - [ -0.0004294000000000, 0.0003162400000000, 0.0035381300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029401200000000 ] - [ -0.0000591700000000, -0.0005299900000000, 0.0035381300000000 ] - [ 0.0125981600000000, 0.0068524500000000, 0.0008867300000000 ] - [ -0.0122334700000000, 0.0074841000000000, 0.0008867300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031215200000000 ] - [ -0.0003646800000000, -0.0143365500000000, 0.0008867300000000 ] - [ -0.0004891100000000, -0.0002143400000000, 0.0035382400000000 ] - [ 0.0004301800000000, -0.0003164100000000, 0.0035382400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029396100000000 ] - [ 0.0000589300000000, 0.0005307500000000, 0.0035382400000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000204727, 0.0000000000000000 ] forces: - [ -0.0056669700000000, 0.0033157400000000, 0.0004290200000000 ] - [ 0.0030382400000000, -0.0017997700000000, 0.0000001900000000 ] - [ 0.0040775800000000, -0.0048245900000000, -0.0046160400000000 ] - [ 0.0062657600000000, 0.0077422300000000, 0.0041469500000000 ] - [ -0.0001333100000000, 0.0000585600000000, -0.0000320900000000 ] - [ 0.0001583000000000, -0.0000551400000000, 0.0000004500000000 ] - [ -0.0000626200000000, -0.0000795400000000, 0.0001985600000000 ] - [ 0.0000229100000000, 0.0000513900000000, -0.0001657700000000 ] - [ 0.0062615300000000, 0.0077630500000000, 0.0041987700000000 ] - [ 0.0041403100000000, -0.0047688100000000, -0.0045656900000000 ] - [ 0.0030327900000000, -0.0018182400000000, -0.0000001600000000 ] - [ -0.0056958400000000, 0.0033726100000000, 0.0004070800000000 ] - [ 0.0000202600000000, 0.0000574200000000, -0.0001662500000000 ] - [ -0.0000608500000000, -0.0000735500000000, 0.0001978800000000 ] - [ 0.0001573100000000, -0.0000514500000000, -0.0000004400000000 ] - [ -0.0001337500000000, 0.0000640800000000, -0.0000322200000000 ] - [ 0.0059455800000000, -0.0026183500000000, 0.0015803200000000 ] - [ -0.0037356000000000, 0.0017597200000000, -0.0014648000000000 ] - [ -0.0020973300000000, 0.0028232100000000, 0.0005315500000000 ] - [ 0.0010067100000000, -0.0040811600000000, -0.0012600300000000 ] - [ 0.0002003200000000, 0.0000082600000000, -0.0000465700000000 ] - [ -0.0001133600000000, 0.0000929300000000, 0.0000668500000000 ] - [ 0.0000091200000000, 0.0001448800000000, -0.0000402300000000 ] - [ 0.0000487200000000, -0.0000415100000000, 0.0000228200000000 ] - [ 0.0003950200000000, -0.0014807400000000, 0.0001070500000000 ] - [ -0.0003256300000000, 0.0008665000000000, -0.0001811300000000 ] - [ -0.0032600100000000, 0.0012471200000000, 0.0033450100000000 ] - [ 0.0011748200000000, -0.0026071400000000, -0.0026341700000000 ] - [ -0.0000252100000000, 0.0000096100000000, 0.0000006500000000 ] - [ -0.0000938800000000, -0.0000012100000000, 0.0000261500000000 ] - [ -0.0001393100000000, 0.0000816100000000, -0.0001062000000000 ] - [ 0.0000396500000000, -0.0000497600000000, 0.0000606600000000 ] - [ -0.0045650100000000, -0.0015612900000000, -0.0006421600000000 ] - [ 0.0035962700000000, 0.0014058600000000, 0.0010216000000000 ] - [ -0.0027794900000000, -0.0016856500000000, 0.0016448400000000 ] - [ 0.0035233000000000, 0.0022229100000000, -0.0020656000000000 ] - [ -0.0001007500000000, 0.0000482400000000, 0.0000398400000000 ] - [ 0.0000899300000000, 0.0000592100000000, -0.0000139300000000 ] - [ -0.0001624100000000, -0.0000290400000000, -0.0000928900000000 ] - [ 0.0000833600000000, 0.0001257600000000, 0.0000828900000000 ] - [ 0.0014276900000000, -0.0026173400000000, -0.0025182600000000 ] - [ -0.0031430600000000, 0.0012050500000000, 0.0033025700000000 ] - [ -0.0002055500000000, 0.0008713500000000, -0.0001740900000000 ] - [ 0.0005132300000000, -0.0015212900000000, 0.0001068700000000 ] - [ 0.0001597800000000, -0.0000669400000000, 0.0000600300000000 ] - [ -0.0000204400000000, 0.0000639500000000, -0.0001054300000000 ] - [ 0.0000270200000000, -0.0000157000000000, 0.0000256400000000 ] - [ 0.0000955400000000, -0.0000070400000000, 0.0000005300000000 ] - [ 0.0035424800000000, 0.0021090400000000, -0.0020600700000000 ] - [ -0.0027333200000000, -0.0018064500000000, 0.0016527200000000 ] - [ 0.0037173100000000, 0.0012605500000000, 0.0009517400000000 ] - [ -0.0045270400000000, -0.0016638800000000, -0.0006263500000000 ] - [ 0.0001340100000000, 0.0000178400000000, 0.0000831600000000 ] - [ -0.0001126200000000, -0.0001377400000000, -0.0000931100000000 ] - [ 0.0001422500000000, -0.0000495000000000, -0.0000127200000000 ] - [ -0.0000545300000000, -0.0000607600000000, 0.0000391500000000 ] - [ 0.0009530000000000, -0.0041915400000000, -0.0012616600000000 ] - [ -0.0021886200000000, 0.0027230000000000, 0.0005229400000000 ] - [ -0.0038146200000000, 0.0016766600000000, -0.0014773500000000 ] - [ 0.0058470200000000, -0.0027418000000000, 0.0016004100000000 ] - [ -0.0000220100000000, -0.0001408000000000, 0.0000225300000000 ] - [ -0.0000643400000000, 0.0000465000000000, -0.0000398900000000 ] - [ -0.0001869200000000, -0.0000050200000000, 0.0000674300000000 ] - [ 0.0001259100000000, -0.0000906700000000, -0.0000475700000000 ] - [ -0.0000572200000000, -0.0004884200000000, 0.0011098000000000 ] - [ -0.0003256200000000, 0.0009952400000000, -0.0014549600000000 ] - [ -0.0006734700000000, -0.0002844200000000, 0.0000105000000000 ] - [ 0.0010881500000000, 0.0004798900000000, 0.0003758500000000 ] - [ -0.0000504200000000, -0.0001610000000000, -0.0007829000000000 ] - [ -0.0000423900000000, 0.0000800900000000, 0.0006870700000000 ] - [ -0.0001354500000000, 0.0000377300000000, 0.0000092700000000 ] - [ 0.0001628400000000, -0.0000498300000000, 0.0001282200000000 ] - [ 0.0033707800000000, 0.0005270100000000, -0.0003178400000000 ] - [ -0.0015548000000000, -0.0002368100000000, 0.0000075900000000 ] - [ 0.0009221100000000, 0.0014012700000000, -0.0023438500000000 ] - [ 0.0010797500000000, -0.0013404400000000, 0.0027399300000000 ] - [ 0.0000171300000000, 0.0000066000000000, 0.0000145700000000 ] - [ -0.0000219000000000, -0.0000035500000000, 0.0000096800000000 ] - [ -0.0000033500000000, 0.0000067500000000, 0.0000242400000000 ] - [ 0.0000063600000000, -0.0000110600000000, -0.0000078900000000 ] - [ 0.0014002400000000, -0.0011717200000000, 0.0026852100000000 ] - [ 0.0006196000000000, 0.0015528100000000, -0.0024090400000000 ] - [ -0.0015541600000000, -0.0002245000000000, -0.0000074200000000 ] - [ 0.0033749600000000, 0.0005063500000000, -0.0003530400000000 ] - [ 0.0000073200000000, -0.0000114500000000, -0.0000279900000000 ] - [ -0.0000029000000000, 0.0000066500000000, 0.0000042000000000 ] - [ -0.0000212700000000, -0.0000039200000000, -0.0000104700000000 ] - [ 0.0000176300000000, 0.0000061700000000, -0.0000076300000000 ] - [ 0.0010911400000000, 0.0004830800000000, 0.0003580800000000 ] - [ -0.0006747900000000, -0.0002885500000000, -0.0000105300000000 ] - [ -0.0003231000000000, 0.0009952100000000, -0.0014779300000000 ] - [ -0.0000671800000000, -0.0004839000000000, 0.0010883800000000 ] - [ 0.0001616500000000, -0.0000484700000000, 0.0001034100000000 ] - [ -0.0001361800000000, 0.0000367700000000, -0.0000093400000000 ] - [ -0.0000406700000000, 0.0000805400000000, 0.0006661200000000 ] - [ -0.0000530500000000, -0.0001610400000000, -0.0008016800000000 ] - [ 0.0043107200000000, 0.0059611500000000, -0.0126821700000000 ] - [ 0.0052038700000000, -0.0069660500000000, 0.0122145400000000 ] - [ 0.0033243200000000, 0.0009260200000000, -0.0000030400000000 ] - [ -0.0064198100000000, -0.0012650500000000, 0.0003961900000000 ] - [ -0.0000302900000000, 0.0000456700000000, 0.0004887500000000 ] - [ 0.0000064300000000, -0.0000295700000000, -0.0004292800000000 ] - [ 0.0000900200000000, 0.0000042200000000, 0.0000006400000000 ] - [ -0.0000768200000000, -0.0000225100000000, -0.0000601000000000 ] - [ -0.0064281700000000, -0.0013101200000000, 0.0003337200000000 ] - [ 0.0033271700000000, 0.0009483400000000, 0.0000028700000000 ] - [ 0.0052088100000000, -0.0069991700000000, 0.0123175000000000 ] - [ 0.0043353400000000, 0.0059133600000000, -0.0125800500000000 ] - [ -0.0000731600000000, -0.0000200400000000, -0.0000581600000000 ] - [ 0.0000937300000000, 0.0000079100000000, -0.0000005600000000 ] - [ 0.0000091900000000, -0.0000266100000000, -0.0004292900000000 ] - [ -0.0000250700000000, 0.0000484400000000, 0.0004884000000000 ] - [ -0.0481385200000000, 0.0000002800000000, -0.0000019300000000 ] - [ 0.0136508000000000, -0.0000587700000000, 0.0000184300000000 ] - [ 0.0006179700000000, -0.0074657400000000, -0.0002998600000000 ] - [ 0.0007196700000000, 0.0075241900000000, 0.0002812000000000 ] - [ -0.0000703600000000, -0.0000000300000000, 0.0000001100000000 ] - [ 0.0000777300000000, 0.0000038400000000, 0.0000041500000000 ] - [ 0.0000009500000000, -0.0000483200000000, -0.0000079600000000 ] - [ -0.0000061400000000, 0.0000444100000000, 0.0000040700000000 ] - [ -0.0025827600000000, 0.0000007000000000, 0.0000089400000000 ] - [ 0.0018923700000000, 0.0000040300000000, -0.0000327300000000 ] - [ 0.0000904400000000, -0.0010433300000000, -0.0001770700000000 ] - [ 0.0000823300000000, 0.0010389300000000, 0.0002046600000000 ] - [ -0.0025865100000000, -0.0000008400000000, -0.0000088100000000 ] - [ 0.0018899700000000, 0.0000040000000000, -0.0000224200000000 ] - [ 0.0000909000000000, -0.0010438500000000, -0.0001774300000000 ] - [ 0.0000845000000000, 0.0010400200000000, 0.0002050500000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0034281100000000, -0.0114189100000000, 0.0004351000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007321000000000 ] - [ -0.0116031200000000, 0.0027406200000000, 0.0004351000000000 ] - [ 0.0081750100000000, 0.0086782900000000, 0.0004351000000000 ] - [ -0.0000833600000000, 0.0003787600000000, 0.0009562700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008140700000000 ] - [ 0.0003697000000000, -0.0001171800000000, 0.0009562700000000 ] - [ -0.0002863300000000, -0.0002615700000000, 0.0009562700000000 ] - [ 0.0082172100000000, 0.0087053200000000, 0.0004428400000000 ] - [ -0.0116476300000000, 0.0027636500000000, 0.0004428400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007370900000000 ] - [ 0.0034304200000000, -0.0114689700000000, 0.0004428400000000 ] - [ -0.0002838600000000, -0.0002583500000000, 0.0009557400000000 ] - [ 0.0003656700000000, -0.0001166600000000, 0.0009557400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008139100000000 ] - [ -0.0000818000000000, 0.0003750100000000, 0.0009557400000000 ] - [ -0.0002290700000000, 0.0042079700000000, 0.0022714700000000 ] - [ -0.0009007800000000, 0.0004346700000000, 0.0011948000000000 ] - [ 0.0038011800000000, -0.0031341400000000, 0.0015612400000000 ] - [ -0.0012519800000000, -0.0047841200000000, 0.0005141200000000 ] - [ 0.0000079500000000, -0.0002654700000000, -0.0017444900000000 ] - [ 0.0001409000000000, 0.0000553800000000, -0.0013935900000000 ] - [ -0.0001438900000000, 0.0002132300000000, -0.0013391200000000 ] - [ 0.0001170800000000, 0.0001779500000000, -0.0014685200000000 ] - [ 0.0008136500000000, 0.0048589800000000, 0.0015612400000000 ] - [ 0.0000739600000000, -0.0009974300000000, 0.0011948000000000 ] - [ 0.0047691600000000, 0.0013078100000000, 0.0005141200000000 ] - [ -0.0035296700000000, -0.0023023700000000, 0.0022714700000000 ] - [ -0.0001127200000000, -0.0002312300000000, -0.0013391200000000 ] - [ -0.0001184100000000, 0.0000943400000000, -0.0013935900000000 ] - [ -0.0002126400000000, 0.0000124200000000, -0.0014685200000000 ] - [ 0.0002259300000000, 0.0001396200000000, -0.0017444900000000 ] - [ -0.0046780000000000, -0.0016175800000000, 0.0015654500000000 ] - [ 0.0036068200000000, -0.0016634200000000, 0.0025469500000000 ] - [ 0.0007790600000000, 0.0006721300000000, 0.0012091200000000 ] - [ -0.0035878300000000, 0.0036100700000000, 0.0005251600000000 ] - [ 0.0002048000000000, 0.0001306200000000, -0.0013402100000000 ] - [ -0.0002798200000000, 0.0002367700000000, -0.0017430100000000 ] - [ -0.0000733100000000, -0.0000356600000000, -0.0013945100000000 ] - [ 0.0000430500000000, -0.0000765400000000, -0.0014690400000000 ] - [ -0.0032439700000000, -0.0022918900000000, 0.0025469500000000 ] - [ 0.0049203300000000, 0.0013021200000000, 0.0005251600000000 ] - [ 0.0001925500000000, -0.0010107500000000, 0.0012091200000000 ] - [ 0.0009381300000000, 0.0048600600000000, 0.0015654500000000 ] - [ 0.0003449600000000, 0.0001239400000000, -0.0017430100000000 ] - [ -0.0000878100000000, 0.0000009900000000, -0.0014690400000000 ] - [ 0.0000057700000000, 0.0000813100000000, -0.0013945100000000 ] - [ 0.0000107300000000, -0.0002426700000000, -0.0013402100000000 ] - [ -0.0035171800000000, 0.0034763100000000, 0.0005141200000000 ] - [ 0.0008268300000000, 0.0005627600000000, 0.0011948000000000 ] - [ 0.0037587500000000, -0.0019056000000000, 0.0022714700000000 ] - [ -0.0046148300000000, -0.0017248500000000, 0.0015612400000000 ] - [ 0.0000955700000000, -0.0001903600000000, -0.0014685200000000 ] - [ -0.0000224900000000, -0.0001497100000000, -0.0013935900000000 ] - [ -0.0002338800000000, 0.0001258500000000, -0.0017444900000000 ] - [ 0.0002566100000000, 0.0000180000000000, -0.0013391200000000 ] - [ -0.0013325000000000, -0.0049121900000000, 0.0005251600000000 ] - [ 0.0037398700000000, -0.0032424700000000, 0.0015654500000000 ] - [ -0.0009716100000000, 0.0003386200000000, 0.0012091200000000 ] - [ -0.0003628500000000, 0.0039553000000000, 0.0025469500000000 ] - [ 0.0000447600000000, 0.0000755500000000, -0.0014690400000000 ] - [ -0.0002155200000000, 0.0001120500000000, -0.0013402100000000 ] - [ 0.0000675300000000, -0.0000456600000000, -0.0013945100000000 ] - [ -0.0000651400000000, -0.0003607100000000, -0.0017430100000000 ] - [ 0.0013671200000000, 0.0002946200000000, -0.0017695500000000 ] - [ -0.0009387100000000, 0.0010366500000000, -0.0017695500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010919100000000 ] - [ -0.0004284100000000, -0.0013312700000000, -0.0017695500000000 ] - [ -0.0003705500000000, -0.0002777900000000, -0.0017916800000000 ] - [ 0.0004258500000000, -0.0001820100000000, -0.0017916800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010197400000000 ] - [ -0.0000553000000000, 0.0004598000000000, -0.0017916800000000 ] - [ -0.0003284900000000, -0.0011816100000000, 0.0064221100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039726100000000 ] - [ -0.0008590600000000, 0.0008752800000000, 0.0064221100000000 ] - [ 0.0011875500000000, 0.0003063300000000, 0.0064221100000000 ] - [ 0.0000163700000000, 0.0000303300000000, -0.0016689400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016063400000000 ] - [ 0.0000180800000000, -0.0000293400000000, -0.0016689400000000 ] - [ -0.0000344500000000, -0.0000009900000000, -0.0016689400000000 ] - [ 0.0012041700000000, 0.0003225100000000, 0.0063720400000000 ] - [ -0.0008813900000000, 0.0008815900000000, 0.0063720400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039426700000000 ] - [ -0.0003227800000000, -0.0012041000000000, 0.0063720400000000 ] - [ -0.0000347300000000, -0.0000012000000000, -0.0016869500000000 ] - [ 0.0000184000000000, -0.0000294800000000, -0.0016869500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016244100000000 ] - [ 0.0000163300000000, 0.0000306800000000, -0.0016869500000000 ] - [ -0.0004272700000000, -0.0013380400000000, -0.0017861900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011076700000000 ] - [ -0.0009451400000000, 0.0010390500000000, -0.0017861900000000 ] - [ 0.0013724100000000, 0.0002989900000000, -0.0017861900000000 ] - [ -0.0000554100000000, 0.0004572600000000, -0.0018110700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010421600000000 ] - [ 0.0004237000000000, -0.0001806400000000, -0.0018110700000000 ] - [ -0.0003682900000000, -0.0002766200000000, -0.0018110700000000 ] - [ -0.0106931500000000, -0.0049485700000000, 0.0009015000000000 ] - [ 0.0096321700000000, -0.0067862500000000, 0.0009015000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031226700000000 ] - [ 0.0010609900000000, 0.0117348300000000, 0.0009015000000000 ] - [ 0.0002494100000000, 0.0001035700000000, 0.0035374100000000 ] - [ -0.0002144000000000, 0.0001642100000000, 0.0035374100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029370200000000 ] - [ -0.0000350100000000, -0.0002677800000000, 0.0035374100000000 ] - [ 0.0010606200000000, 0.0118240000000000, 0.0008626500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031431700000000 ] - [ 0.0097095700000000, -0.0068305200000000, 0.0008626500000000 ] - [ -0.0107702000000000, -0.0049934800000000, 0.0008626500000000 ] - [ -0.0000346700000000, -0.0002657100000000, 0.0035374900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029395300000000 ] - [ -0.0002127800000000, 0.0001628800000000, 0.0035374900000000 ] - [ 0.0002474500000000, 0.0001028300000000, 0.0035374900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0592833700000000 ] - [ 0.0000186000000000, 0.0003352400000000, -0.0086861600000000 ] - [ -0.0002996200000000, -0.0001515200000000, -0.0086861600000000 ] - [ 0.0002810300000000, -0.0001837200000000, -0.0086861600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036581000000000 ] - [ 0.0000038900000000, 0.0000065900000000, 0.0033906000000000 ] - [ -0.0000076500000000, 0.0000000700000000, 0.0033906000000000 ] - [ 0.0000037600000000, -0.0000066600000000, 0.0033906000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080864600000000 ] - [ 0.0000280400000000, -0.0002201300000000, 0.0024827300000000 ] - [ 0.0001766200000000, 0.0001343400000000, 0.0024827300000000 ] - [ -0.0002046600000000, 0.0000857900000000, 0.0024827300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081389900000000 ] - [ 0.0000270100000000, -0.0002210900000000, 0.0024773500000000 ] - [ 0.0001779700000000, 0.0001339400000000, 0.0024773500000000 ] - [ -0.0002049800000000, 0.0000871500000000, 0.0024773500000000 ]