# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5198b8eb-7573-4f83-bfa8-d06dafc26f78/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 KCdCl3 / Pnma (62) / materials id 23442](https://mdr.nims.go.jp/datasets/9ba5236f-20a4-444c-b1ba-18fe5383fd91) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.758184840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.979049910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558408190000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.477302790000000, 0.750000000000000, 0.602459040000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.522697210000000, 0.250000000000000, 0.397540960000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.977302790000000, 0.750000000000000, 0.897540960000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.022697210000000, 0.250000000000000, 0.102459040000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.164074290000000, 0.250000000000000, 0.508167980000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.835925710000000, 0.750000000000000, 0.491832020000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.664074290000000, 0.250000000000000, 0.991832020000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.335925710000000, 0.750000000000000, 0.008167980000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.290806300000000, 0.250000000000000, 0.787610280000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.709193700000000, 0.750000000000000, 0.212389720000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.790806300000000, 0.250000000000000, 0.712389720000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.209193700000000, 0.750000000000000, 0.287610280000000 ] mass: 35.453000 - symbol: K # 13 coordinates: [ 0.928928450000000, 0.250000000000000, 0.323430800000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.071071550000000, 0.750000000000000, 0.676569200000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.428928450000000, 0.250000000000000, 0.176569200000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.571071550000000, 0.750000000000000, 0.823430800000000 ] mass: 39.098300 - symbol: Cd # 17 coordinates: [ 0.329922120000000, 0.750000000000000, 0.444036180000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.670077880000000, 0.250000000000000, 0.555963820000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.829922120000000, 0.750000000000000, 0.055963820000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.170077880000000, 0.250000000000000, 0.944036180000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.114178910158740, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251316274643059, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.068688828266739 ] # c*unit_cell: lattice: - [ 8.758184840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.979049910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558408190000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.477302790000000, 0.750000000000000, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.522697210000000, 0.250000000000000, 0.397540960000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.977302790000000, 0.750000000000000, 0.897540960000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.022697210000000, 0.250000000000000, 0.102459040000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.164074290000000, 0.250000000000000, 0.508167980000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.835925710000000, 0.750000000000000, 0.491832020000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.664074290000000, 0.250000000000000, 0.991832020000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.335925710000000, 0.750000000000000, 0.008167980000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.290806300000000, 0.250000000000000, 0.787610280000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.709193700000000, 0.750000000000000, 0.212389720000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.790806300000000, 0.250000000000000, 0.712389720000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.209193700000000, 0.750000000000000, 0.287610280000000 ] mass: 35.453000 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.928928450000000, 0.250000000000000, 0.323430800000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.071071550000000, 0.750000000000000, 0.676569200000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.428928450000000, 0.250000000000000, 0.176569200000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.571071550000000, 0.750000000000000, 0.823430800000000 ] mass: 39.098300 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.329922120000000, 0.750000000000000, 0.444036180000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.670077880000000, 0.250000000000000, 0.555963820000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.829922120000000, 0.750000000000000, 0.055963820000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.170077880000000, 0.250000000000000, 0.944036180000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 17.516369680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.937149730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558408190000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.238651395000000, 0.250000000000000, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.738651395000000, 0.250000000000000, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.238651395000000, 0.583333333333333, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.738651395000000, 0.583333333333333, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.238651395000000, 0.916666666666667, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.738651395000000, 0.916666666666667, 0.602459040000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.261348605000000, 0.083333333333333, 0.397540960000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.761348605000000, 0.083333333333333, 0.397540960000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.261348605000000, 0.416666666666667, 0.397540960000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.761348605000000, 0.416666666666667, 0.397540960000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.261348605000000, 0.750000000000000, 0.397540960000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.761348605000000, 0.750000000000000, 0.397540960000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 13 coordinates: [ 0.488651395000000, 0.250000000000000, 0.897540960000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.988651395000000, 0.250000000000000, 0.897540960000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.488651395000000, 0.583333333333333, 0.897540960000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.988651395000000, 0.583333333333333, 0.897540960000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.488651395000000, 0.916666666666667, 0.897540960000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.988651395000000, 0.916666666666667, 0.897540960000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 19 coordinates: [ 0.011348605000000, 0.083333333333333, 0.102459040000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.511348605000000, 0.083333333333333, 0.102459040000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.011348605000000, 0.416666666666667, 0.102459040000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.511348605000000, 0.416666666666667, 0.102459040000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.011348605000000, 0.750000000000000, 0.102459040000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.511348605000000, 0.750000000000000, 0.102459040000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.082037145000000, 0.083333333333333, 0.508167980000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.582037145000000, 0.083333333333333, 0.508167980000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.082037145000000, 0.416666666666667, 0.508167980000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.582037145000000, 0.416666666666667, 0.508167980000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.082037145000000, 0.750000000000000, 0.508167980000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.582037145000000, 0.750000000000000, 0.508167980000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.417962855000000, 0.250000000000000, 0.491832020000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.917962855000000, 0.250000000000000, 0.491832020000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.417962855000000, 0.583333333333333, 0.491832020000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 34 coordinates: [ 0.917962855000000, 0.583333333333333, 0.491832020000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 35 coordinates: [ 0.417962855000000, 0.916666666666667, 0.491832020000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 36 coordinates: [ 0.917962855000000, 0.916666666666667, 0.491832020000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 37 coordinates: [ 0.332037145000000, 0.083333333333333, 0.991832020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.832037145000000, 0.083333333333333, 0.991832020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.332037145000000, 0.416666666666667, 0.991832020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.832037145000000, 0.416666666666667, 0.991832020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.332037145000000, 0.750000000000000, 0.991832020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.832037145000000, 0.750000000000000, 0.991832020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.167962855000000, 0.250000000000000, 0.008167980000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.667962855000000, 0.250000000000000, 0.008167980000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.167962855000000, 0.583333333333333, 0.008167980000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.667962855000000, 0.583333333333333, 0.008167980000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 47 coordinates: [ 0.167962855000000, 0.916666666666667, 0.008167980000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.667962855000000, 0.916666666666667, 0.008167980000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 49 coordinates: [ 0.145403150000000, 0.083333333333333, 0.787610280000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.645403150000000, 0.083333333333333, 0.787610280000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.145403150000000, 0.416666666666667, 0.787610280000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.645403150000000, 0.416666666666667, 0.787610280000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.145403150000000, 0.750000000000000, 0.787610280000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.645403150000000, 0.750000000000000, 0.787610280000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.354596850000000, 0.250000000000000, 0.212389720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.854596850000000, 0.250000000000000, 0.212389720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.354596850000000, 0.583333333333333, 0.212389720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.854596850000000, 0.583333333333333, 0.212389720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.354596850000000, 0.916666666666667, 0.212389720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.854596850000000, 0.916666666666667, 0.212389720000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.395403150000000, 0.083333333333333, 0.712389720000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.895403150000000, 0.083333333333333, 0.712389720000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.395403150000000, 0.416666666666667, 0.712389720000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.895403150000000, 0.416666666666667, 0.712389720000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.395403150000000, 0.750000000000000, 0.712389720000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.895403150000000, 0.750000000000000, 0.712389720000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.104596850000000, 0.250000000000000, 0.287610280000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.604596850000000, 0.250000000000000, 0.287610280000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.104596850000000, 0.583333333333333, 0.287610280000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 70 coordinates: [ 0.604596850000000, 0.583333333333333, 0.287610280000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 71 coordinates: [ 0.104596850000000, 0.916666666666667, 0.287610280000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 72 coordinates: [ 0.604596850000000, 0.916666666666667, 0.287610280000000 ] mass: 35.453000 reduced_to: 67 - symbol: K # 73 coordinates: [ 0.464464225000000, 0.083333333333333, 0.323430800000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.964464225000000, 0.083333333333333, 0.323430800000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.464464225000000, 0.416666666666667, 0.323430800000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.964464225000000, 0.416666666666667, 0.323430800000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.464464225000000, 0.750000000000000, 0.323430800000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.964464225000000, 0.750000000000000, 0.323430800000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.035535775000000, 0.250000000000000, 0.676569200000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 80 coordinates: [ 0.535535775000000, 0.250000000000000, 0.676569200000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 81 coordinates: [ 0.035535775000000, 0.583333333333333, 0.676569200000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 82 coordinates: [ 0.535535775000000, 0.583333333333333, 0.676569200000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 83 coordinates: [ 0.035535775000000, 0.916666666666667, 0.676569200000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 84 coordinates: [ 0.535535775000000, 0.916666666666667, 0.676569200000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 85 coordinates: [ 0.214464225000000, 0.083333333333333, 0.176569200000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.714464225000000, 0.083333333333333, 0.176569200000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.214464225000000, 0.416666666666667, 0.176569200000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.714464225000000, 0.416666666666667, 0.176569200000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.214464225000000, 0.750000000000000, 0.176569200000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.714464225000000, 0.750000000000000, 0.176569200000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.285535775000000, 0.250000000000000, 0.823430800000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 92 coordinates: [ 0.785535775000000, 0.250000000000000, 0.823430800000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 93 coordinates: [ 0.285535775000000, 0.583333333333333, 0.823430800000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 94 coordinates: [ 0.785535775000000, 0.583333333333333, 0.823430800000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 95 coordinates: [ 0.285535775000000, 0.916666666666667, 0.823430800000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 96 coordinates: [ 0.785535775000000, 0.916666666666667, 0.823430800000000 ] mass: 39.098300 reduced_to: 91 - symbol: Cd # 97 coordinates: [ 0.164961060000000, 0.250000000000000, 0.444036180000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.664961060000000, 0.250000000000000, 0.444036180000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.164961060000000, 0.583333333333333, 0.444036180000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.664961060000000, 0.583333333333333, 0.444036180000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.164961060000000, 0.916666666666667, 0.444036180000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.664961060000000, 0.916666666666667, 0.444036180000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.335038940000000, 0.083333333333333, 0.555963820000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cd # 104 coordinates: [ 0.835038940000000, 0.083333333333333, 0.555963820000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cd # 105 coordinates: [ 0.335038940000000, 0.416666666666667, 0.555963820000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cd # 106 coordinates: [ 0.835038940000000, 0.416666666666667, 0.555963820000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cd # 107 coordinates: [ 0.335038940000000, 0.750000000000000, 0.555963820000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cd # 108 coordinates: [ 0.835038940000000, 0.750000000000000, 0.555963820000000 ] mass: 112.411000 reduced_to: 103 - symbol: Cd # 109 coordinates: [ 0.414961060000000, 0.250000000000000, 0.055963820000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.914961060000000, 0.250000000000000, 0.055963820000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.414961060000000, 0.583333333333333, 0.055963820000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.914961060000000, 0.583333333333333, 0.055963820000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 113 coordinates: [ 0.414961060000000, 0.916666666666667, 0.055963820000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 114 coordinates: [ 0.914961060000000, 0.916666666666667, 0.055963820000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 115 coordinates: [ 0.085038940000000, 0.083333333333333, 0.944036180000000 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 116 coordinates: [ 0.585038940000000, 0.083333333333333, 0.944036180000000 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 117 coordinates: [ 0.085038940000000, 0.416666666666667, 0.944036180000000 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 118 coordinates: [ 0.585038940000000, 0.416666666666667, 0.944036180000000 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 119 coordinates: [ 0.085038940000000, 0.750000000000000, 0.944036180000000 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 120 coordinates: [ 0.585038940000000, 0.750000000000000, 0.944036180000000 ] mass: 112.411000 reduced_to: 115displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0360895300000000, 0.0000000000000000, -0.0015258000000000 ] - [ 0.0011576600000000, 0.0000000000000000, -0.0004079400000000 ] - [ -0.0003250700000000, 0.0004924600000000, -0.0007267200000000 ] - [ 0.0011018500000000, -0.0000057700000000, -0.0003970800000000 ] - [ -0.0003250700000000, -0.0004924600000000, -0.0007267200000000 ] - [ 0.0011018500000000, 0.0000057700000000, -0.0003970800000000 ] - [ -0.0036440100000000, 0.0006871400000000, -0.0009222300000000 ] - [ -0.0003533000000000, -0.0000446700000000, 0.0005000900000000 ] - [ -0.0036440100000000, -0.0006871400000000, -0.0009222300000000 ] - [ -0.0003533000000000, 0.0000446700000000, 0.0005000900000000 ] - [ -0.0010664600000000, 0.0000000000000000, 0.0003242400000000 ] - [ -0.0004351000000000, 0.0000000000000000, 0.0005434500000000 ] - [ 0.0008740700000000, 0.0000000000000000, 0.0007511300000000 ] - [ 0.0008745900000000, 0.0000000000000000, 0.0002652400000000 ] - [ 0.0008351200000000, 0.0000802000000000, 0.0006689200000000 ] - [ 0.0008355700000000, -0.0001452400000000, 0.0003490200000000 ] - [ 0.0008351200000000, -0.0000802000000000, 0.0006689200000000 ] - [ 0.0008355700000000, 0.0001452400000000, 0.0003490200000000 ] - [ -0.0006977200000000, -0.0000203800000000, -0.0004071200000000 ] - [ -0.0007340300000000, -0.0000836300000000, -0.0004005600000000 ] - [ -0.0006977200000000, 0.0000203800000000, -0.0004071200000000 ] - [ -0.0007340300000000, 0.0000836300000000, -0.0004005600000000 ] - [ -0.0007012100000000, 0.0000000000000000, -0.0004326600000000 ] - [ -0.0007727300000000, 0.0000000000000000, -0.0003590900000000 ] - [ 0.0025644300000000, 0.0048664500000000, 0.0009391600000000 ] - [ -0.0001537300000000, -0.0003384500000000, -0.0006373900000000 ] - [ 0.0025644300000000, -0.0048664500000000, 0.0009391600000000 ] - [ -0.0001537300000000, 0.0003384500000000, -0.0006373900000000 ] - [ -0.0009052500000000, 0.0000000000000000, -0.0004944300000000 ] - [ -0.0005209200000000, 0.0000000000000000, -0.0005494500000000 ] - [ 0.0087639100000000, 0.0000000000000000, -0.0051027900000000 ] - [ 0.0011680700000000, 0.0000000000000000, 0.0003971500000000 ] - [ 0.0003496200000000, 0.0001616600000000, 0.0004028000000000 ] - [ 0.0011741800000000, -0.0002548600000000, 0.0003812300000000 ] - [ 0.0003496200000000, -0.0001616600000000, 0.0004028000000000 ] - [ 0.0011741800000000, 0.0002548600000000, 0.0003812300000000 ] - [ -0.0008318300000000, -0.0000913300000000, 0.0005756300000000 ] - [ -0.0005439200000000, -0.0000102300000000, 0.0004952800000000 ] - [ -0.0008318300000000, 0.0000913300000000, 0.0005756300000000 ] - [ -0.0005439200000000, 0.0000102300000000, 0.0004952800000000 ] - [ -0.0008263200000000, 0.0000000000000000, 0.0005090200000000 ] - [ -0.0005495900000000, 0.0000000000000000, 0.0004980500000000 ] - [ 0.0004781800000000, 0.0000000000000000, -0.0006063400000000 ] - [ 0.0008643000000000, 0.0000000000000000, -0.0003937100000000 ] - [ 0.0005348200000000, -0.0001403000000000, -0.0005808700000000 ] - [ 0.0008477000000000, -0.0000066100000000, -0.0003998300000000 ] - [ 0.0005348200000000, 0.0001403000000000, -0.0005808700000000 ] - [ 0.0008477000000000, 0.0000066100000000, -0.0003998300000000 ] - [ -0.0000263000000000, 0.0005020500000000, -0.0012661300000000 ] - [ 0.0001617700000000, -0.0000652300000000, 0.0000473800000000 ] - [ -0.0000263000000000, -0.0005020500000000, -0.0012661300000000 ] - [ 0.0001617700000000, 0.0000652300000000, 0.0000473800000000 ] - [ -0.0003535100000000, 0.0000000000000000, -0.0000564800000000 ] - [ 0.0000670200000000, 0.0000000000000000, -0.0000307300000000 ] - [ -0.0000803800000000, 0.0000000000000000, -0.0000809700000000 ] - [ 0.0003082700000000, 0.0000000000000000, 0.0000918800000000 ] - [ -0.0000628300000000, 0.0000054800000000, 0.0000817700000000 ] - [ 0.0002719600000000, -0.0000389400000000, 0.0000716800000000 ] - [ -0.0000628300000000, -0.0000054800000000, 0.0000817700000000 ] - [ 0.0002719600000000, 0.0000389400000000, 0.0000716800000000 ] - [ 0.0027442500000000, -0.0022703500000000, 0.0031768600000000 ] - [ 0.0002370600000000, 0.0000444700000000, -0.0000585300000000 ] - [ 0.0027442500000000, 0.0022703500000000, 0.0031768600000000 ] - [ 0.0002370600000000, -0.0000444700000000, -0.0000585300000000 ] - [ -0.0003585500000000, 0.0000000000000000, -0.0000398600000000 ] - [ 0.0000609400000000, 0.0000000000000000, -0.0000490500000000 ] - [ -0.0003813900000000, 0.0000000000000000, -0.0002331500000000 ] - [ 0.0004507900000000, 0.0000000000000000, -0.0001641700000000 ] - [ -0.0000711000000000, -0.0001305900000000, 0.0003215100000000 ] - [ 0.0002801500000000, 0.0000308600000000, -0.0000825300000000 ] - [ -0.0000711000000000, 0.0001305900000000, 0.0003215100000000 ] - [ 0.0002801500000000, -0.0000308600000000, -0.0000825300000000 ] - [ -0.0001020600000000, 0.0004428800000000, -0.0002816300000000 ] - [ -0.0004512700000000, -0.0000259600000000, -0.0011641400000000 ] - [ -0.0001020600000000, -0.0004428800000000, -0.0002816300000000 ] - [ -0.0004512700000000, 0.0000259600000000, -0.0011641400000000 ] - [ -0.0000622800000000, 0.0000000000000000, -0.0007172400000000 ] - [ -0.0002386400000000, 0.0000000000000000, -0.0009197600000000 ] - [ -0.0008432300000000, 0.0000000000000000, 0.0015255800000000 ] - [ -0.0007458900000000, 0.0000000000000000, 0.0005378800000000 ] - [ 0.0000189700000000, 0.0003476500000000, 0.0011451500000000 ] - [ -0.0002803400000000, -0.0003093100000000, 0.0008515000000000 ] - [ 0.0000189700000000, -0.0003476500000000, 0.0011451500000000 ] - [ -0.0002803400000000, 0.0003093100000000, 0.0008515000000000 ] - [ 0.0001913700000000, -0.0000093200000000, 0.0007480300000000 ] - [ -0.0003158900000000, 0.0000214100000000, 0.0007982700000000 ] - [ 0.0001913700000000, 0.0000093200000000, 0.0007480300000000 ] - [ -0.0003158900000000, -0.0000214100000000, 0.0007982700000000 ] - [ 0.0001388700000000, 0.0000000000000000, 0.0007400700000000 ] - [ -0.0002891000000000, 0.0000000000000000, 0.0007790000000000 ] - [ 0.0012136300000000, 0.0000000000000000, -0.0001755500000000 ] - [ -0.0001892800000000, 0.0000000000000000, -0.0007557200000000 ] - [ 0.0006907500000000, -0.0001569700000000, -0.0009670600000000 ] - [ -0.0001477000000000, 0.0000014200000000, -0.0007616100000000 ] - [ 0.0006907500000000, 0.0001569700000000, -0.0009670600000000 ] - [ -0.0001477000000000, -0.0000014200000000, -0.0007616100000000 ] - [ 0.0057210100000000, 0.0000000000000000, 0.0048020600000000 ] - [ 0.0001111000000000, 0.0000000000000000, -0.0005414600000000 ] - [ 0.0024183100000000, 0.0009435300000000, -0.0010141500000000 ] - [ 0.0003804600000000, -0.0003001800000000, -0.0004982800000000 ] - [ 0.0024183100000000, -0.0009435300000000, -0.0010141500000000 ] - [ 0.0003804600000000, 0.0003001800000000, -0.0004982800000000 ] - [ 0.0078015800000000, -0.0065175800000000, -0.0014156500000000 ] - [ -0.0017032300000000, -0.0001182000000000, 0.0005953300000000 ] - [ 0.0078015800000000, 0.0065175800000000, -0.0014156500000000 ] - [ -0.0017032300000000, 0.0001182000000000, 0.0005953300000000 ] - [ -0.0002391200000000, 0.0000000000000000, 0.0007326600000000 ] - [ -0.0015566300000000, 0.0000000000000000, 0.0007121200000000 ] - [ 0.0010962600000000, 0.0000000000000000, 0.0004247600000000 ] - [ 0.0007018800000000, 0.0000000000000000, 0.0006389700000000 ] - [ 0.0011290900000000, -0.0001486800000000, 0.0004120600000000 ] - [ 0.0007415900000000, -0.0000536600000000, 0.0006080000000000 ] - [ 0.0011290900000000, 0.0001486800000000, 0.0004120600000000 ] - [ 0.0007415900000000, 0.0000536600000000, 0.0006080000000000 ] - [ -0.0010030100000000, -0.0000821600000000, -0.0001264100000000 ] - [ -0.0012597800000000, 0.0000068200000000, -0.0007627200000000 ] - [ -0.0010030100000000, 0.0000821600000000, -0.0001264100000000 ] - [ -0.0012597800000000, -0.0000068200000000, -0.0007627200000000 ] - [ -0.0008267200000000, 0.0000000000000000, -0.0005580800000000 ] - [ -0.0012256700000000, 0.0000000000000000, -0.0006769000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0371254200000000, 0.0000000000000000, 0.0010949800000000 ] - [ 0.0003311200000000, 0.0000000000000000, -0.0004944400000000 ] - [ 0.0018040400000000, -0.0005848800000000, -0.0001590800000000 ] - [ 0.0003703100000000, -0.0000750300000000, -0.0004888300000000 ] - [ 0.0018040400000000, 0.0005848800000000, -0.0001590800000000 ] - [ 0.0003703100000000, 0.0000750300000000, -0.0004888300000000 ] - [ 0.0021734500000000, -0.0007501800000000, 0.0018314000000000 ] - [ -0.0011198700000000, -0.0000366800000000, 0.0003857000000000 ] - [ 0.0021734500000000, 0.0007501800000000, 0.0018314000000000 ] - [ -0.0011198700000000, 0.0000366800000000, 0.0003857000000000 ] - [ -0.0004207600000000, 0.0000000000000000, 0.0005793800000000 ] - [ -0.0010554500000000, 0.0000000000000000, 0.0003582600000000 ] - [ 0.0006144400000000, 0.0000000000000000, 0.0001506000000000 ] - [ 0.0006150200000000, 0.0000000000000000, 0.0006380400000000 ] - [ 0.0006372500000000, -0.0001609800000000, 0.0002169600000000 ] - [ 0.0006376700000000, 0.0000646100000000, 0.0005368800000000 ] - [ 0.0006372500000000, 0.0001609800000000, 0.0002169600000000 ] - [ 0.0006376700000000, -0.0000646100000000, 0.0005368800000000 ] - [ -0.0007741200000000, -0.0000607200000000, -0.0004782900000000 ] - [ -0.0007392500000000, 0.0000026000000000, -0.0004847700000000 ] - [ -0.0007741200000000, 0.0000607200000000, -0.0004782900000000 ] - [ -0.0007392500000000, -0.0000026000000000, -0.0004847700000000 ] - [ -0.0007875400000000, 0.0000000000000000, -0.0004689400000000 ] - [ -0.0007173100000000, 0.0000000000000000, -0.0005417900000000 ] - [ -0.0039974400000000, -0.0049782500000000, -0.0019030700000000 ] - [ -0.0012382400000000, 0.0002872200000000, -0.0003003400000000 ] - [ -0.0039974400000000, 0.0049782500000000, -0.0019030700000000 ] - [ -0.0012382400000000, -0.0002872200000000, -0.0003003400000000 ] - [ -0.0004712900000000, 0.0000000000000000, -0.0004510800000000 ] - [ -0.0008607000000000, 0.0000000000000000, -0.0003956100000000 ] - [ -0.0072455400000000, 0.0000000000000000, 0.0059511400000000 ] - [ 0.0002102200000000, 0.0000000000000000, 0.0005482400000000 ] - [ 0.0010377400000000, -0.0002170900000000, 0.0005381800000000 ] - [ 0.0002169300000000, 0.0002066500000000, 0.0005571000000000 ] - [ 0.0010377400000000, 0.0002170900000000, 0.0005381800000000 ] - [ 0.0002169300000000, -0.0002066500000000, 0.0005571000000000 ] - [ -0.0005603200000000, 0.0000419600000000, 0.0003630600000000 ] - [ -0.0008481200000000, -0.0000393800000000, 0.0004434500000000 ] - [ -0.0005603200000000, -0.0000419600000000, 0.0003630600000000 ] - [ -0.0008481200000000, 0.0000393800000000, 0.0004434500000000 ] - [ -0.0005529000000000, 0.0000000000000000, 0.0004376200000000 ] - [ -0.0008299900000000, 0.0000000000000000, 0.0004481400000000 ] - [ 0.0009031400000000, 0.0000000000000000, -0.0003385300000000 ] - [ 0.0005153300000000, 0.0000000000000000, -0.0005522400000000 ] - [ 0.0008586100000000, 0.0000914900000000, -0.0003566300000000 ] - [ 0.0005445100000000, -0.0000427800000000, -0.0005384900000000 ] - [ 0.0008586100000000, -0.0000914900000000, -0.0003566300000000 ] - [ 0.0005445100000000, 0.0000427800000000, -0.0005384900000000 ] - [ -0.0002192600000000, -0.0005612200000000, 0.0012139500000000 ] - [ -0.0004102100000000, 0.0000106100000000, -0.0001083500000000 ] - [ -0.0002192600000000, 0.0005612200000000, 0.0012139500000000 ] - [ -0.0004102100000000, -0.0000106100000000, -0.0001083500000000 ] - [ 0.0000906200000000, 0.0000000000000000, -0.0000164900000000 ] - [ -0.0003322800000000, 0.0000000000000000, -0.0000408600000000 ] - [ 0.0003440000000000, 0.0000000000000000, 0.0001540100000000 ] - [ -0.0000428700000000, 0.0000000000000000, -0.0000202500000000 ] - [ 0.0003101200000000, -0.0000603300000000, -0.0000183600000000 ] - [ -0.0000236300000000, -0.0000153900000000, -0.0000107100000000 ] - [ 0.0003101200000000, 0.0000603300000000, -0.0000183600000000 ] - [ -0.0000236300000000, 0.0000153900000000, -0.0000107100000000 ] - [ -0.0029657300000000, 0.0021893900000000, -0.0030832000000000 ] - [ -0.0004866000000000, -0.0001000900000000, 0.0001206100000000 ] - [ -0.0029657300000000, -0.0021893900000000, -0.0030832000000000 ] - [ -0.0004866000000000, 0.0001000900000000, 0.0001206100000000 ] - [ 0.0000926500000000, 0.0000000000000000, 0.0001095500000000 ] - [ -0.0003257100000000, 0.0000000000000000, 0.0001216400000000 ] - [ 0.0006540600000000, 0.0000000000000000, 0.0001660600000000 ] - [ -0.0001853600000000, 0.0000000000000000, 0.0000914900000000 ] - [ 0.0003225900000000, 0.0000762400000000, -0.0003840000000000 ] - [ -0.0000328600000000, -0.0000849700000000, 0.0000211300000000 ] - [ 0.0003225900000000, -0.0000762400000000, -0.0003840000000000 ] - [ -0.0000328600000000, 0.0000849700000000, 0.0000211300000000 ] - [ -0.0001051700000000, -0.0004457000000000, -0.0013094200000000 ] - [ 0.0002417800000000, 0.0000200700000000, -0.0004257000000000 ] - [ -0.0001051700000000, 0.0004457000000000, -0.0013094200000000 ] - [ 0.0002417800000000, -0.0000200700000000, -0.0004257000000000 ] - [ -0.0001465400000000, 0.0000000000000000, -0.0008772200000000 ] - [ 0.0000273500000000, 0.0000000000000000, -0.0006724700000000 ] - [ 0.0010394700000000, 0.0000000000000000, 0.0000695400000000 ] - [ 0.0009583000000000, 0.0000000000000000, 0.0010541500000000 ] - [ 0.0001902000000000, -0.0003558200000000, 0.0004454200000000 ] - [ 0.0004923500000000, 0.0003029800000000, 0.0007417100000000 ] - [ 0.0001902000000000, 0.0003558200000000, 0.0004454200000000 ] - [ 0.0004923500000000, -0.0003029800000000, 0.0007417100000000 ] - [ -0.0004026100000000, 0.0000037200000000, 0.0008414100000000 ] - [ 0.0001066000000000, -0.0000269700000000, 0.0007942800000000 ] - [ -0.0004026100000000, -0.0000037200000000, 0.0008414100000000 ] - [ 0.0001066000000000, 0.0000269700000000, 0.0007942800000000 ] - [ -0.0003504600000000, 0.0000000000000000, 0.0008518500000000 ] - [ 0.0000790900000000, 0.0000000000000000, 0.0008141600000000 ] - [ -0.0010063000000000, 0.0000000000000000, -0.0014095600000000 ] - [ 0.0004012000000000, 0.0000000000000000, -0.0008376500000000 ] - [ -0.0004807300000000, 0.0001512100000000, -0.0006231400000000 ] - [ 0.0003586500000000, -0.0000073400000000, -0.0008309600000000 ] - [ -0.0004807300000000, -0.0001512100000000, -0.0006231400000000 ] - [ 0.0003586500000000, 0.0000073400000000, -0.0008309600000000 ] - [ -0.0038995200000000, 0.0000000000000000, -0.0061969100000000 ] - [ 0.0017783000000000, 0.0000000000000000, -0.0006137400000000 ] - [ -0.0005477400000000, -0.0010873400000000, -0.0001572400000000 ] - [ 0.0015096800000000, 0.0001579400000000, -0.0006757800000000 ] - [ -0.0005477400000000, 0.0010873400000000, -0.0001572400000000 ] - [ 0.0015096800000000, -0.0001579400000000, -0.0006757800000000 ] - [ -0.0094866500000000, 0.0060208500000000, 0.0024655500000000 ] - [ -0.0001821400000000, -0.0000220600000000, 0.0005793500000000 ] - [ -0.0094866500000000, -0.0060208500000000, 0.0024655500000000 ] - [ -0.0001821400000000, 0.0000220600000000, 0.0005793500000000 ] - [ -0.0016473100000000, 0.0000000000000000, 0.0004240300000000 ] - [ -0.0003304000000000, 0.0000000000000000, 0.0004430000000000 ] - [ 0.0007939700000000, 0.0000000000000000, 0.0007296300000000 ] - [ 0.0011868800000000, 0.0000000000000000, 0.0005159500000000 ] - [ 0.0007601800000000, 0.0000076700000000, 0.0007607700000000 ] - [ 0.0011457900000000, -0.0000874900000000, 0.0005665400000000 ] - [ 0.0007601800000000, -0.0000076700000000, 0.0007607700000000 ] - [ 0.0011457900000000, 0.0000874900000000, 0.0005665400000000 ] - [ -0.0008850100000000, -0.0000586900000000, -0.0010492900000000 ] - [ -0.0006265400000000, -0.0001479500000000, -0.0004119700000000 ] - [ -0.0008850100000000, 0.0000586900000000, -0.0010492900000000 ] - [ -0.0006265400000000, 0.0001479500000000, -0.0004119700000000 ] - [ -0.0010633200000000, 0.0000000000000000, -0.0005963300000000 ] - [ -0.0006615100000000, 0.0000000000000000, -0.0004790300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003684800000000, -0.0300106100000000, -0.0002930400000000 ] - [ 0.0007449300000000, -0.0000419900000000, -0.0004512900000000 ] - [ 0.0001917500000000, 0.0043250100000000, -0.0005441800000000 ] - [ 0.0007018300000000, -0.0000262700000000, -0.0004503100000000 ] - [ 0.0012688600000000, 0.0043424300000000, -0.0003422300000000 ] - [ 0.0007712100000000, 0.0000550900000000, -0.0004359800000000 ] - [ -0.0000250700000000, 0.0018782600000000, 0.0062736400000000 ] - [ -0.0007401800000000, -0.0000611200000000, 0.0004416100000000 ] - [ -0.0014624800000000, 0.0019520700000000, -0.0054440700000000 ] - [ -0.0007321400000000, 0.0000199800000000, 0.0004445500000000 ] - [ -0.0007445600000000, 0.0008753300000000, 0.0004488500000000 ] - [ -0.0007444900000000, 0.0000491000000000, 0.0004511400000000 ] - [ 0.0007448500000000, -0.0002301400000000, 0.0004513000000000 ] - [ 0.0007444700000000, -0.0002301900000000, 0.0004504100000000 ] - [ 0.0008415300000000, 0.0000976400000000, 0.0006360300000000 ] - [ 0.0006153300000000, 0.0000975500000000, 0.0005165300000000 ] - [ 0.0006315700000000, 0.0001786100000000, 0.0002499400000000 ] - [ 0.0008566800000000, 0.0001788700000000, 0.0003688100000000 ] - [ -0.0007160000000000, -0.0000893000000000, -0.0004106600000000 ] - [ -0.0007792900000000, -0.0001130400000000, -0.0004333800000000 ] - [ -0.0007566500000000, -0.0000084800000000, -0.0004750500000000 ] - [ -0.0006930000000000, -0.0000319900000000, -0.0004517400000000 ] - [ -0.0007446800000000, 0.0000941800000000, -0.0004509200000000 ] - [ -0.0007444700000000, 0.0001522600000000, -0.0004506400000000 ] - [ 0.0017780800000000, 0.0013422700000000, 0.0004253500000000 ] - [ -0.0006952700000000, -0.0001496700000000, -0.0004022500000000 ] - [ -0.0031855900000000, 0.0013773100000000, -0.0013750200000000 ] - [ -0.0006973300000000, -0.0001009200000000, -0.0005360500000000 ] - [ -0.0006911500000000, 0.0007879500000000, -0.0004733900000000 ] - [ -0.0006898300000000, 0.0001333600000000, -0.0004728600000000 ] - [ 0.0006811200000000, -0.0040451200000000, 0.0004768800000000 ] - [ 0.0006903300000000, -0.0002244200000000, 0.0004727800000000 ] - [ 0.0008235500000000, 0.0001377700000000, 0.0004064900000000 ] - [ 0.0005271600000000, 0.0001406700000000, 0.0005131000000000 ] - [ 0.0005653300000000, 0.0001988800000000, 0.0005339600000000 ] - [ 0.0008660400000000, 0.0001912500000000, 0.0004246800000000 ] - [ -0.0007373100000000, -0.0001386000000000, 0.0003700600000000 ] - [ -0.0006879800000000, -0.0000538400000000, 0.0004701300000000 ] - [ -0.0006549900000000, -0.0000891600000000, 0.0005685300000000 ] - [ -0.0007039700000000, -0.0000045200000000, 0.0004682500000000 ] - [ -0.0006896500000000, 0.0002224500000000, 0.0004732500000000 ] - [ -0.0006897600000000, 0.0000598500000000, 0.0004729500000000 ] - [ 0.0006898400000000, -0.0003116600000000, -0.0004730300000000 ] - [ 0.0006901800000000, -0.0000481600000000, -0.0004728100000000 ] - [ 0.0006906900000000, 0.0001561800000000, -0.0003993500000000 ] - [ 0.0007346700000000, -0.0000020400000000, -0.0004411000000000 ] - [ 0.0007014800000000, 0.0002060000000000, -0.0005387500000000 ] - [ 0.0006581500000000, 0.0000474800000000, -0.0004970800000000 ] - [ 0.0006015700000000, 0.0002554900000000, -0.0013257700000000 ] - [ -0.0002097700000000, -0.0000688800000000, -0.0000893300000000 ] - [ -0.0008571300000000, 0.0003107500000000, 0.0012739300000000 ] - [ -0.0000372900000000, -0.0000143400000000, 0.0000274700000000 ] - [ -0.0001331800000000, 0.0002587500000000, -0.0000351000000000 ] - [ -0.0001321000000000, 0.0000821500000000, -0.0000358000000000 ] - [ 0.0001326500000000, -0.0002184600000000, 0.0000362900000000 ] - [ 0.0001325200000000, -0.0000426400000000, 0.0000362800000000 ] - [ 0.0002780700000000, 0.0001007000000000, -0.0001853300000000 ] - [ 0.0001039300000000, -0.0000065300000000, 0.0000056700000000 ] - [ -0.0000298500000000, 0.0001554100000000, 0.0002475500000000 ] - [ 0.0001439600000000, 0.0000480000000000, 0.0000560600000000 ] - [ -0.0036684700000000, 0.0010487600000000, -0.0029836600000000 ] - [ -0.0000496800000000, -0.0000674900000000, 0.0000218600000000 ] - [ 0.0034490100000000, 0.0011065200000000, 0.0030722700000000 ] - [ -0.0001971100000000, -0.0000135400000000, 0.0000392900000000 ] - [ -0.0001307300000000, 0.0005323300000000, 0.0000364700000000 ] - [ -0.0001324700000000, 0.0000777000000000, 0.0000357400000000 ] - [ 0.0001306300000000, -0.0005189100000000, -0.0000383200000000 ] - [ 0.0001323600000000, -0.0000415500000000, -0.0000358800000000 ] - [ -0.0000993200000000, 0.0002350300000000, -0.0002407700000000 ] - [ 0.0001590200000000, -0.0000058600000000, -0.0000309900000000 ] - [ 0.0003469100000000, 0.0002902600000000, 0.0001807300000000 ] - [ 0.0000892400000000, 0.0000487400000000, -0.0000301400000000 ] - [ 0.0001638800000000, 0.0001166500000000, -0.0008724400000000 ] - [ -0.0002776200000000, 0.0000907000000000, -0.0009555800000000 ] - [ -0.0003738100000000, 0.0001233800000000, -0.0007215700000000 ] - [ 0.0000672100000000, 0.0000966400000000, -0.0006380200000000 ] - [ -0.0001055600000000, -0.0002004000000000, -0.0007969400000000 ] - [ -0.0001051400000000, -0.0001685700000000, -0.0007967000000000 ] - [ 0.0001003000000000, 0.0006457700000000, 0.0007987700000000 ] - [ 0.0001047500000000, 0.0005900300000000, 0.0007976500000000 ] - [ 0.0003847100000000, -0.0002481800000000, 0.0006421400000000 ] - [ -0.0002381500000000, -0.0003051700000000, 0.0008476300000000 ] - [ -0.0001730600000000, -0.0002445000000000, 0.0009509800000000 ] - [ 0.0004469100000000, -0.0002991800000000, 0.0007458400000000 ] - [ -0.0002132600000000, 0.0001373300000000, 0.0003555100000000 ] - [ -0.0001018800000000, 0.0000127100000000, 0.0007966600000000 ] - [ 0.0000040400000000, 0.0001431500000000, 0.0012371400000000 ] - [ -0.0001081000000000, 0.0000185300000000, 0.0007950200000000 ] - [ -0.0001051100000000, -0.0002454300000000, 0.0007965300000000 ] - [ -0.0001054200000000, -0.0000315100000000, 0.0007962200000000 ] - [ 0.0001062000000000, 0.0006959400000000, -0.0008022100000000 ] - [ 0.0001051200000000, 0.0000577500000000, -0.0007962900000000 ] - [ 0.0001887200000000, -0.0003830900000000, -0.0012391600000000 ] - [ 0.0001067600000000, -0.0000320200000000, -0.0008018100000000 ] - [ 0.0000221700000000, -0.0003779900000000, -0.0003555200000000 ] - [ 0.0001028200000000, -0.0000264400000000, -0.0007901400000000 ] - [ 0.0009638700000000, 0.0026506000000000, -0.0005555100000000 ] - [ 0.0009446900000000, 0.0001159200000000, -0.0005779200000000 ] - [ 0.0017576600000000, -0.0017171200000000, 0.0000468800000000 ] - [ 0.0009209500000000, -0.0001228800000000, -0.0005848800000000 ] - [ 0.0001383900000000, -0.0015811600000000, -0.0012163600000000 ] - [ 0.0009668300000000, 0.0000176000000000, -0.0005902600000000 ] - [ -0.0048023500000000, 0.0076589800000000, 0.0022090500000000 ] - [ -0.0010392900000000, 0.0000396500000000, 0.0005671700000000 ] - [ 0.0033040400000000, 0.0081637600000000, -0.0011883500000000 ] - [ -0.0008495500000000, 0.0001810800000000, 0.0006071600000000 ] - [ -0.0009522900000000, -0.0022627900000000, 0.0005819600000000 ] - [ -0.0009445100000000, -0.0002343100000000, 0.0005781000000000 ] - [ 0.0009443800000000, 0.0002170100000000, 0.0005771900000000 ] - [ 0.0009442200000000, 0.0000975500000000, 0.0005776700000000 ] - [ 0.0008841800000000, -0.0001757400000000, 0.0006316500000000 ] - [ 0.0009866400000000, -0.0001180900000000, 0.0005582700000000 ] - [ 0.0010034400000000, -0.0000350600000000, 0.0005415600000000 ] - [ 0.0009010300000000, 0.0000227200000000, 0.0006156200000000 ] - [ -0.0011775500000000, 0.0001037500000000, -0.0001035000000000 ] - [ -0.0008760900000000, 0.0000504700000000, -0.0004902100000000 ] - [ -0.0007096100000000, 0.0002455300000000, -0.0010703900000000 ] - [ -0.0010123500000000, 0.0001916200000000, -0.0006848200000000 ] - [ -0.0009436600000000, -0.0002658800000000, -0.0005783100000000 ] - [ -0.0009445500000000, -0.0002482400000000, -0.0005780400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003526500000000, 0.0000000000000000, -0.0403728100000000 ] - [ 0.0007872700000000, 0.0000000000000000, -0.0005418500000000 ] - [ 0.0004548900000000, 0.0000545500000000, -0.0014155400000000 ] - [ 0.0007820500000000, -0.0000334100000000, -0.0005340600000000 ] - [ 0.0004548900000000, -0.0000545500000000, -0.0014155400000000 ] - [ 0.0007820500000000, 0.0000334100000000, -0.0005340600000000 ] - [ -0.0020969800000000, 0.0057722300000000, 0.0053586300000000 ] - [ -0.0006797700000000, -0.0000419300000000, 0.0004619200000000 ] - [ -0.0020969800000000, -0.0057722300000000, 0.0053586300000000 ] - [ -0.0006797700000000, 0.0000419300000000, 0.0004619200000000 ] - [ -0.0008720800000000, 0.0000000000000000, 0.0001419200000000 ] - [ -0.0006524900000000, 0.0000000000000000, 0.0004821600000000 ] - [ 0.0009317700000000, 0.0000000000000000, 0.0006683100000000 ] - [ 0.0004431400000000, 0.0000000000000000, 0.0006700400000000 ] - [ 0.0008307500000000, 0.0000332100000000, 0.0005885900000000 ] - [ 0.0005095500000000, 0.0001533200000000, 0.0005901700000000 ] - [ 0.0008307500000000, -0.0000332100000000, 0.0005885900000000 ] - [ 0.0005095500000000, -0.0001533200000000, 0.0005901700000000 ] - [ -0.0007727200000000, -0.0000726000000000, -0.0002366000000000 ] - [ -0.0007782300000000, -0.0000496800000000, -0.0002371900000000 ] - [ -0.0007727200000000, 0.0000726000000000, -0.0002366000000000 ] - [ -0.0007782300000000, 0.0000496800000000, -0.0002371900000000 ] - [ -0.0007636200000000, 0.0000000000000000, -0.0002454800000000 ] - [ -0.0008357000000000, 0.0000000000000000, -0.0002702500000000 ] - [ 0.0018953900000000, 0.0028254000000000, -0.0012043200000000 ] - [ -0.0007503900000000, 0.0000632400000000, -0.0005689600000000 ] - [ 0.0018953900000000, -0.0028254000000000, -0.0012043200000000 ] - [ -0.0007503900000000, -0.0000632400000000, -0.0005689600000000 ] - [ -0.0007308900000000, 0.0000000000000000, -0.0006373100000000 ] - [ -0.0006669100000000, 0.0000000000000000, -0.0005469100000000 ] - [ -0.0030717200000000, 0.0000000000000000, 0.0010942100000000 ] - [ 0.0008693500000000, 0.0000000000000000, 0.0003210400000000 ] - [ 0.0005904400000000, -0.0000526500000000, 0.0000472000000000 ] - [ 0.0009621500000000, -0.0001372300000000, 0.0003569200000000 ] - [ 0.0005904400000000, 0.0000526500000000, 0.0000472000000000 ] - [ 0.0009621500000000, 0.0001372300000000, 0.0003569200000000 ] - [ -0.0004980200000000, -0.0001941200000000, 0.0009396700000000 ] - [ -0.0007195200000000, -0.0000478000000000, 0.0005283700000000 ] - [ -0.0004980200000000, 0.0001941200000000, 0.0009396700000000 ] - [ -0.0007195200000000, 0.0000478000000000, 0.0005283700000000 ] - [ -0.0006164900000000, 0.0000000000000000, 0.0006892200000000 ] - [ -0.0007132700000000, 0.0000000000000000, 0.0005331100000000 ] - [ 0.0006699200000000, 0.0000000000000000, -0.0000093700000000 ] - [ 0.0007469400000000, 0.0000000000000000, -0.0003914100000000 ] - [ 0.0007573400000000, 0.0001809600000000, -0.0001590900000000 ] - [ 0.0007243200000000, -0.0000161300000000, -0.0004089100000000 ] - [ 0.0007573400000000, -0.0001809600000000, -0.0001590900000000 ] - [ 0.0007243200000000, 0.0000161300000000, -0.0004089100000000 ] - [ -0.0014127700000000, -0.0010314400000000, 0.0015514100000000 ] - [ 0.0000056600000000, -0.0000440800000000, -0.0000340100000000 ] - [ -0.0014127700000000, 0.0010314400000000, 0.0015514100000000 ] - [ 0.0000056600000000, 0.0000440800000000, -0.0000340100000000 ] - [ -0.0002057000000000, 0.0000000000000000, -0.0001219100000000 ] - [ -0.0000503100000000, 0.0000000000000000, -0.0000582700000000 ] - [ -0.0000850800000000, 0.0000000000000000, 0.0005588700000000 ] - [ 0.0001607500000000, 0.0000000000000000, 0.0001647700000000 ] - [ -0.0000980000000000, -0.0001078900000000, 0.0005089500000000 ] - [ 0.0001507800000000, -0.0000266900000000, 0.0001540900000000 ] - [ -0.0000980000000000, 0.0001078900000000, 0.0005089500000000 ] - [ 0.0001507800000000, 0.0000266900000000, 0.0001540900000000 ] - [ 0.0020871200000000, -0.0015107300000000, 0.0003526900000000 ] - [ -0.0001882900000000, -0.0000705700000000, -0.0001595700000000 ] - [ 0.0020871200000000, 0.0015107300000000, 0.0003526900000000 ] - [ -0.0001882900000000, 0.0000705700000000, -0.0001595700000000 ] - [ -0.0001693300000000, 0.0000000000000000, -0.0001837400000000 ] - [ -0.0001470300000000, 0.0000000000000000, -0.0001276100000000 ] - [ 0.0000884900000000, 0.0000000000000000, -0.0006094900000000 ] - [ 0.0000580100000000, 0.0000000000000000, 0.0000172100000000 ] - [ 0.0004304900000000, -0.0002025300000000, 0.0003362300000000 ] - [ 0.0001014500000000, -0.0000414200000000, 0.0000064700000000 ] - [ 0.0004304900000000, 0.0002025300000000, 0.0003362300000000 ] - [ 0.0001014500000000, 0.0000414200000000, 0.0000064700000000 ] - [ 0.0002495100000000, -0.0001055000000000, -0.0009577100000000 ] - [ -0.0003683700000000, -0.0000045300000000, -0.0010015400000000 ] - [ 0.0002495100000000, 0.0001055000000000, -0.0009577100000000 ] - [ -0.0003683700000000, 0.0000045300000000, -0.0010015400000000 ] - [ 0.0000133400000000, 0.0000000000000000, -0.0007961100000000 ] - [ -0.0002817000000000, 0.0000000000000000, -0.0008933300000000 ] - [ 0.0011078300000000, 0.0000000000000000, 0.0013051700000000 ] - [ -0.0002962300000000, 0.0000000000000000, 0.0011272600000000 ] - [ 0.0002567100000000, -0.0000621000000000, 0.0012886300000000 ] - [ -0.0001419400000000, -0.0001752800000000, 0.0009835800000000 ] - [ 0.0002567100000000, 0.0000621000000000, 0.0012886300000000 ] - [ -0.0001419400000000, 0.0001752800000000, 0.0009835800000000 ] - [ -0.0001953600000000, 0.0000248000000000, 0.0000511000000000 ] - [ -0.0001069700000000, -0.0000050700000000, 0.0007054900000000 ] - [ -0.0001953600000000, -0.0000248000000000, 0.0000511000000000 ] - [ -0.0001069700000000, 0.0000050700000000, 0.0007054900000000 ] - [ -0.0000892800000000, 0.0000000000000000, 0.0004624400000000 ] - [ -0.0001092800000000, 0.0000000000000000, 0.0007144800000000 ] - [ 0.0005143200000000, 0.0000000000000000, 0.0001453700000000 ] - [ 0.0000927000000000, 0.0000000000000000, -0.0007474600000000 ] - [ 0.0000937900000000, -0.0004484200000000, -0.0009628100000000 ] - [ 0.0000828100000000, -0.0000174100000000, -0.0007461700000000 ] - [ 0.0000937900000000, 0.0004484200000000, -0.0009628100000000 ] - [ 0.0000828100000000, 0.0000174100000000, -0.0007461700000000 ] - [ 0.0090387900000000, 0.0000000000000000, 0.0175335900000000 ] - [ 0.0009790900000000, 0.0000000000000000, -0.0005196600000000 ] - [ 0.0005640100000000, 0.0011581700000000, 0.0000738500000000 ] - [ 0.0009080700000000, -0.0000382900000000, -0.0005581000000000 ] - [ 0.0005640100000000, -0.0011581700000000, 0.0000738500000000 ] - [ 0.0009080700000000, 0.0000382900000000, -0.0005581000000000 ] - [ -0.0048081700000000, 0.0052218900000000, 0.0053078700000000 ] - [ -0.0011356500000000, -0.0000555700000000, 0.0008206500000000 ] - [ -0.0048081700000000, -0.0052218900000000, 0.0053078700000000 ] - [ -0.0011356500000000, 0.0000555700000000, 0.0008206500000000 ] - [ -0.0008758700000000, 0.0000000000000000, 0.0012073500000000 ] - [ -0.0011373200000000, 0.0000000000000000, 0.0007944900000000 ] - [ 0.0009431300000000, 0.0000000000000000, -0.0001365500000000 ] - [ 0.0010494600000000, 0.0000000000000000, 0.0002637600000000 ] - [ 0.0009619300000000, -0.0002081500000000, 0.0000601700000000 ] - [ 0.0009968100000000, -0.0000920400000000, 0.0003405600000000 ] - [ 0.0009619300000000, 0.0002081500000000, 0.0000601700000000 ] - [ 0.0009968100000000, 0.0000920400000000, 0.0003405600000000 ] - [ -0.0004728600000000, 0.0000187400000000, -0.0015604100000000 ] - [ -0.0011006800000000, 0.0000062600000000, -0.0007813300000000 ] - [ -0.0004728600000000, -0.0000187400000000, -0.0015604100000000 ] - [ -0.0011006800000000, -0.0000062600000000, -0.0007813300000000 ] - [ -0.0008539900000000, 0.0000000000000000, -0.0007467900000000 ] - [ -0.0010600200000000, 0.0000000000000000, -0.0007121800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022757400000000, 0.0000000000000000, 0.0402164900000000 ] - [ 0.0007017100000000, 0.0000000000000000, -0.0003624700000000 ] - [ 0.0010225100000000, -0.0001471100000000, 0.0005277700000000 ] - [ 0.0006904200000000, -0.0000478900000000, -0.0003539000000000 ] - [ 0.0010225100000000, 0.0001471100000000, 0.0005277700000000 ] - [ 0.0006904200000000, 0.0000478900000000, -0.0003539000000000 ] - [ 0.0006569000000000, -0.0059465200000000, -0.0045398900000000 ] - [ -0.0007940000000000, -0.0000392200000000, 0.0004250000000000 ] - [ 0.0006569000000000, 0.0059465200000000, -0.0045398900000000 ] - [ -0.0007940000000000, 0.0000392200000000, 0.0004250000000000 ] - [ -0.0006171700000000, 0.0000000000000000, 0.0007627600000000 ] - [ -0.0008377400000000, 0.0000000000000000, 0.0004207100000000 ] - [ 0.0005588500000000, 0.0000000000000000, 0.0002330000000000 ] - [ 0.0010433700000000, 0.0000000000000000, 0.0002341700000000 ] - [ 0.0006425400000000, -0.0001146500000000, 0.0002962500000000 ] - [ 0.0009611000000000, -0.0002325200000000, 0.0002972900000000 ] - [ 0.0006425400000000, 0.0001146500000000, 0.0002962500000000 ] - [ 0.0009611000000000, 0.0002325200000000, 0.0002972900000000 ] - [ -0.0007010700000000, -0.0000083700000000, -0.0006485100000000 ] - [ -0.0006941200000000, -0.0000311800000000, -0.0006492300000000 ] - [ -0.0007010700000000, 0.0000083700000000, -0.0006485100000000 ] - [ -0.0006941200000000, 0.0000311800000000, -0.0006492300000000 ] - [ -0.0007270200000000, 0.0000000000000000, -0.0006566100000000 ] - [ -0.0006534700000000, 0.0000000000000000, -0.0006328200000000 ] - [ -0.0032979000000000, -0.0028869800000000, 0.0002736300000000 ] - [ -0.0006431100000000, -0.0001117000000000, -0.0003695400000000 ] - [ -0.0032979000000000, 0.0028869800000000, 0.0002736300000000 ] - [ -0.0006431100000000, 0.0001117000000000, -0.0003695400000000 ] - [ -0.0006471500000000, 0.0000000000000000, -0.0003088200000000 ] - [ -0.0007127500000000, 0.0000000000000000, -0.0003992100000000 ] - [ 0.0044567100000000, 0.0000000000000000, -0.0001310100000000 ] - [ 0.0005099500000000, 0.0000000000000000, 0.0006236300000000 ] - [ 0.0008024800000000, 0.0000021800000000, 0.0008912800000000 ] - [ 0.0004298400000000, 0.0000871500000000, 0.0005806500000000 ] - [ 0.0008024800000000, -0.0000021800000000, 0.0008912800000000 ] - [ 0.0004298400000000, -0.0000871500000000, 0.0005806500000000 ] - [ -0.0008910600000000, 0.0001422100000000, 0.0000017700000000 ] - [ -0.0006727700000000, -0.0000018500000000, 0.0004105500000000 ] - [ -0.0008910600000000, -0.0001422100000000, 0.0000017700000000 ] - [ -0.0006727700000000, 0.0000018500000000, 0.0004105500000000 ] - [ -0.0007616400000000, 0.0000000000000000, 0.0002570100000000 ] - [ -0.0006666000000000, 0.0000000000000000, 0.0004132800000000 ] - [ 0.0007082500000000, 0.0000000000000000, -0.0009333200000000 ] - [ 0.0006320800000000, 0.0000000000000000, -0.0005553700000000 ] - [ 0.0006348200000000, -0.0002283600000000, -0.0007781000000000 ] - [ 0.0006671100000000, -0.0000334500000000, -0.0005304300000000 ] - [ 0.0006348200000000, 0.0002283600000000, -0.0007781000000000 ] - [ 0.0006671100000000, 0.0000334500000000, -0.0005304300000000 ] - [ 0.0011456300000000, 0.0009590300000000, -0.0015892000000000 ] - [ -0.0002543200000000, -0.0000103900000000, -0.0000280300000000 ] - [ 0.0011456300000000, -0.0009590300000000, -0.0015892000000000 ] - [ -0.0002543200000000, 0.0000103900000000, -0.0000280300000000 ] - [ -0.0000584100000000, 0.0000000000000000, 0.0000482900000000 ] - [ -0.0002151300000000, 0.0000000000000000, -0.0000132000000000 ] - [ 0.0003502200000000, 0.0000000000000000, -0.0004852100000000 ] - [ 0.0001042900000000, 0.0000000000000000, -0.0000924500000000 ] - [ 0.0003471800000000, 0.0000535900000000, -0.0004478700000000 ] - [ 0.0000969300000000, -0.0000278900000000, -0.0000928500000000 ] - [ 0.0003471800000000, -0.0000535900000000, -0.0004478700000000 ] - [ 0.0000969300000000, 0.0000278900000000, -0.0000928500000000 ] - [ -0.0023317500000000, 0.0014507100000000, -0.0003171800000000 ] - [ -0.0000612800000000, 0.0000157000000000, 0.0002189700000000 ] - [ -0.0023317500000000, -0.0014507100000000, -0.0003171800000000 ] - [ -0.0000612800000000, -0.0000157000000000, 0.0002189700000000 ] - [ -0.0000961000000000, 0.0000000000000000, 0.0002529400000000 ] - [ -0.0001188600000000, 0.0000000000000000, 0.0001975600000000 ] - [ 0.0001857000000000, 0.0000000000000000, 0.0005644500000000 ] - [ 0.0002060600000000, 0.0000000000000000, -0.0000879600000000 ] - [ -0.0001830600000000, 0.0001474600000000, -0.0003962500000000 ] - [ 0.0001465200000000, -0.0000132500000000, -0.0000667500000000 ] - [ -0.0001830600000000, -0.0001474600000000, -0.0003962500000000 ] - [ 0.0001465200000000, 0.0000132500000000, -0.0000667500000000 ] - [ -0.0004600700000000, 0.0000975100000000, -0.0006383200000000 ] - [ 0.0001566900000000, -0.0000023100000000, -0.0005921400000000 ] - [ -0.0004600700000000, -0.0000975100000000, -0.0006383200000000 ] - [ 0.0001566900000000, 0.0000023100000000, -0.0005921400000000 ] - [ -0.0002246600000000, 0.0000000000000000, -0.0007988100000000 ] - [ 0.0000707200000000, 0.0000000000000000, -0.0007009600000000 ] - [ -0.0008905700000000, 0.0000000000000000, 0.0002916800000000 ] - [ 0.0005094000000000, 0.0000000000000000, 0.0004679900000000 ] - [ -0.0000460600000000, 0.0000549300000000, 0.0003061400000000 ] - [ 0.0003529000000000, 0.0001701600000000, 0.0006092100000000 ] - [ -0.0000460600000000, -0.0000549300000000, 0.0003061400000000 ] - [ 0.0003529000000000, -0.0001701600000000, 0.0006092100000000 ] - [ -0.0000132400000000, -0.0000318200000000, 0.0015389500000000 ] - [ -0.0001026600000000, -0.0000008000000000, 0.0008857000000000 ] - [ -0.0000132400000000, 0.0000318200000000, 0.0015389500000000 ] - [ -0.0001026600000000, 0.0000008000000000, 0.0008857000000000 ] - [ -0.0001213400000000, 0.0000000000000000, 0.0011289400000000 ] - [ -0.0001011700000000, 0.0000000000000000, 0.0008775700000000 ] - [ -0.0002685000000000, 0.0000000000000000, -0.0016045600000000 ] - [ 0.0001188700000000, 0.0000000000000000, -0.0008454000000000 ] - [ 0.0001131900000000, 0.0004398400000000, -0.0006280700000000 ] - [ 0.0001277700000000, 0.0000116800000000, -0.0008459500000000 ] - [ 0.0001131900000000, -0.0004398400000000, -0.0006280700000000 ] - [ 0.0001277700000000, -0.0000116800000000, -0.0008459500000000 ] - [ -0.0077207600000000, 0.0000000000000000, -0.0195362300000000 ] - [ 0.0009123800000000, 0.0000000000000000, -0.0006366000000000 ] - [ 0.0013262400000000, -0.0012981600000000, -0.0012546100000000 ] - [ 0.0009812400000000, -0.0001017200000000, -0.0006176200000000 ] - [ 0.0013262400000000, 0.0012981600000000, -0.0012546100000000 ] - [ 0.0009812400000000, 0.0001017200000000, -0.0006176200000000 ] - [ 0.0029478400000000, -0.0054130200000000, -0.0040858200000000 ] - [ -0.0007518700000000, -0.0000855500000000, 0.0003550900000000 ] - [ 0.0029478400000000, 0.0054130200000000, -0.0040858200000000 ] - [ -0.0007518700000000, 0.0000855500000000, 0.0003550900000000 ] - [ -0.0010119600000000, 0.0000000000000000, -0.0000531000000000 ] - [ -0.0007513600000000, 0.0000000000000000, 0.0003619100000000 ] - [ 0.0009427200000000, 0.0000000000000000, 0.0012887300000000 ] - [ 0.0008406400000000, 0.0000000000000000, 0.0008885900000000 ] - [ 0.0009230700000000, 0.0000661000000000, 0.0011135900000000 ] - [ 0.0008919600000000, -0.0000486900000000, 0.0008318100000000 ] - [ 0.0009230700000000, -0.0000661000000000, 0.0011135900000000 ] - [ 0.0008919600000000, 0.0000486900000000, 0.0008318100000000 ] - [ -0.0014105200000000, -0.0001591400000000, 0.0003774000000000 ] - [ -0.0007871700000000, -0.0001472000000000, -0.0003927900000000 ] - [ -0.0014105200000000, 0.0001591400000000, 0.0003774000000000 ] - [ -0.0007871700000000, 0.0001472000000000, -0.0003927900000000 ] - [ -0.0010346800000000, 0.0000000000000000, -0.0004085400000000 ] - [ -0.0008283800000000, 0.0000000000000000, -0.0004430800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0040369100000000, 0.0024777000000000, 0.0021633700000000 ] - [ 0.0012814300000000, -0.0000196500000000, -0.0005001700000000 ] - [ 0.0005194100000000, 0.0000000000000000, -0.0004863600000000 ] - [ 0.0009068300000000, 0.0000000000000000, -0.0004199200000000 ] - [ 0.0040369100000000, -0.0024777000000000, 0.0021633700000000 ] - [ 0.0012814300000000, 0.0000196500000000, -0.0005001700000000 ] - [ 0.0073361300000000, 0.0000000000000000, -0.0033603000000000 ] - [ -0.0002578400000000, 0.0000000000000000, 0.0006221600000000 ] - [ -0.0010867500000000, 0.0001475600000000, 0.0003414700000000 ] - [ -0.0002633300000000, -0.0001482100000000, 0.0007116600000000 ] - [ -0.0010867500000000, -0.0001475600000000, 0.0003414700000000 ] - [ -0.0002633300000000, 0.0001482100000000, 0.0007116600000000 ] - [ 0.0008927600000000, -0.0000120900000000, 0.0004709300000000 ] - [ 0.0006062600000000, -0.0000614600000000, 0.0002512000000000 ] - [ 0.0008767500000000, 0.0000000000000000, 0.0004666900000000 ] - [ 0.0006008800000000, 0.0000000000000000, 0.0003709900000000 ] - [ 0.0008927600000000, 0.0000120900000000, 0.0004709300000000 ] - [ 0.0006062600000000, 0.0000614600000000, 0.0002512000000000 ] - [ -0.0009473100000000, 0.0000000000000000, -0.0004243000000000 ] - [ -0.0005617700000000, 0.0000000000000000, -0.0005008600000000 ] - [ -0.0009012400000000, 0.0000148700000000, -0.0005085700000000 ] - [ -0.0005887200000000, 0.0000587100000000, -0.0004758400000000 ] - [ -0.0009012400000000, -0.0000148700000000, -0.0005085700000000 ] - [ -0.0005887200000000, -0.0000587100000000, -0.0004758400000000 ] - [ -0.0359529600000000, 0.0000000000000000, 0.0120594000000000 ] - [ -0.0003291400000000, 0.0000000000000000, -0.0005360300000000 ] - [ -0.0013899000000000, 0.0002774300000000, -0.0001742400000000 ] - [ -0.0003848200000000, 0.0000225400000000, -0.0005420000000000 ] - [ -0.0013899000000000, -0.0002774300000000, -0.0001742400000000 ] - [ -0.0003848200000000, -0.0000225400000000, -0.0005420000000000 ] - [ 0.0011432600000000, 0.0003135700000000, 0.0004283200000000 ] - [ 0.0040018100000000, -0.0029704200000000, 0.0002575100000000 ] - [ 0.0008267300000000, 0.0000000000000000, 0.0004111000000000 ] - [ 0.0005159000000000, 0.0000000000000000, 0.0005733400000000 ] - [ 0.0011432600000000, -0.0003135700000000, 0.0004283200000000 ] - [ 0.0040018100000000, 0.0029704200000000, 0.0002575100000000 ] - [ -0.0006897200000000, 0.0000000000000000, 0.0004233700000000 ] - [ -0.0006887000000000, 0.0000000000000000, 0.0004368000000000 ] - [ -0.0006954200000000, 0.0000667100000000, 0.0004403200000000 ] - [ -0.0006945000000000, -0.0000350800000000, 0.0004553700000000 ] - [ -0.0006954200000000, -0.0000667100000000, 0.0004403200000000 ] - [ -0.0006945000000000, 0.0000350800000000, 0.0004553700000000 ] - [ 0.0005289500000000, -0.0000137100000000, -0.0005874500000000 ] - [ 0.0008236700000000, -0.0000169100000000, -0.0004580000000000 ] - [ 0.0005783200000000, 0.0000000000000000, -0.0005171000000000 ] - [ 0.0008145200000000, 0.0000000000000000, -0.0004559900000000 ] - [ 0.0005289500000000, 0.0000137100000000, -0.0005874500000000 ] - [ 0.0008236700000000, 0.0000169100000000, -0.0004580000000000 ] - [ -0.0006534800000000, 0.0000000000000000, -0.0001487600000000 ] - [ 0.0001160800000000, 0.0000000000000000, -0.0001216700000000 ] - [ -0.0004691100000000, -0.0000433500000000, -0.0000190000000000 ] - [ 0.0000714300000000, 0.0000031600000000, -0.0001004200000000 ] - [ -0.0004691100000000, 0.0000433500000000, -0.0000190000000000 ] - [ 0.0000714300000000, -0.0000031600000000, -0.0001004200000000 ] - [ 0.0003110900000000, 0.0001128800000000, -0.0003087400000000 ] - [ 0.0001605200000000, -0.0001147400000000, 0.0002744300000000 ] - [ 0.0001830000000000, 0.0000000000000000, -0.0000468200000000 ] - [ 0.0000830600000000, 0.0000000000000000, 0.0001247800000000 ] - [ 0.0003110900000000, -0.0001128800000000, -0.0003087400000000 ] - [ 0.0001605200000000, 0.0001147400000000, 0.0002744300000000 ] - [ 0.0001906100000000, 0.0000000000000000, 0.0002876200000000 ] - [ 0.0004772900000000, 0.0000000000000000, -0.0004737700000000 ] - [ 0.0002004000000000, 0.0001995900000000, 0.0003058400000000 ] - [ -0.0000768700000000, -0.0001868900000000, -0.0002722100000000 ] - [ 0.0002004000000000, -0.0001995900000000, 0.0003058400000000 ] - [ -0.0000768700000000, 0.0001868900000000, -0.0002722100000000 ] - [ -0.0010712600000000, 0.0005240900000000, -0.0014376600000000 ] - [ 0.0004046000000000, -0.0000046200000000, 0.0000405200000000 ] - [ -0.0001178300000000, 0.0000000000000000, -0.0000198300000000 ] - [ 0.0003659300000000, 0.0000000000000000, 0.0000553000000000 ] - [ -0.0010712600000000, -0.0005240900000000, -0.0014376600000000 ] - [ 0.0004046000000000, 0.0000046200000000, 0.0000405200000000 ] - [ -0.0007602600000000, 0.0000000000000000, -0.0006034200000000 ] - [ 0.0005186500000000, 0.0000000000000000, -0.0010646100000000 ] - [ -0.0003531600000000, -0.0000882500000000, -0.0007161900000000 ] - [ 0.0002299000000000, 0.0001752400000000, -0.0010979900000000 ] - [ -0.0003531600000000, 0.0000882500000000, -0.0007161900000000 ] - [ 0.0002299000000000, -0.0001752400000000, -0.0010979900000000 ] - [ 0.0007214400000000, 0.0002827600000000, 0.0009846200000000 ] - [ -0.0002770600000000, -0.0000128600000000, 0.0007788700000000 ] - [ 0.0004363600000000, 0.0000000000000000, 0.0007752000000000 ] - [ -0.0001915100000000, 0.0000000000000000, 0.0008194000000000 ] - [ 0.0007214400000000, -0.0002827600000000, 0.0009846200000000 ] - [ -0.0002770600000000, 0.0000128600000000, 0.0007788700000000 ] - [ 0.0001081900000000, 0.0000000000000000, 0.0013480600000000 ] - [ -0.0002705100000000, 0.0000000000000000, 0.0006967200000000 ] - [ -0.0000232900000000, -0.0001039900000000, 0.0009462300000000 ] - [ -0.0002337100000000, 0.0000161200000000, 0.0007046600000000 ] - [ -0.0000232900000000, 0.0001039900000000, 0.0009462300000000 ] - [ -0.0002337100000000, -0.0000161200000000, 0.0007046600000000 ] - [ 0.0002367800000000, -0.0000005100000000, -0.0011657500000000 ] - [ -0.0001048500000000, 0.0000797200000000, -0.0005845200000000 ] - [ 0.0002459300000000, 0.0000000000000000, -0.0009239100000000 ] - [ -0.0000459200000000, 0.0000000000000000, -0.0006587200000000 ] - [ 0.0002367800000000, 0.0000005100000000, -0.0011657500000000 ] - [ -0.0001048500000000, -0.0000797200000000, -0.0005845200000000 ] - [ 0.0101764400000000, 0.0097792600000000, -0.0060756600000000 ] - [ 0.0002614900000000, 0.0000028500000000, -0.0007146500000000 ] - [ 0.0016332400000000, 0.0000000000000000, -0.0006538600000000 ] - [ 0.0003985200000000, 0.0000000000000000, -0.0005737800000000 ] - [ 0.0101764400000000, -0.0097792600000000, -0.0060756600000000 ] - [ 0.0002614900000000, -0.0000028500000000, -0.0007146500000000 ] - [ -0.0025175300000000, 0.0000000000000000, -0.0004459400000000 ] - [ -0.0025036200000000, 0.0000000000000000, 0.0007816900000000 ] - [ -0.0014328000000000, -0.0008408000000000, 0.0008390400000000 ] - [ -0.0016621500000000, 0.0009839800000000, 0.0009888600000000 ] - [ -0.0014328000000000, 0.0008408000000000, 0.0008390400000000 ] - [ -0.0016621500000000, -0.0009839800000000, 0.0009888600000000 ] - [ 0.0007220000000000, -0.0000622800000000, 0.0008173400000000 ] - [ 0.0011119200000000, 0.0000172900000000, 0.0005446000000000 ] - [ 0.0008080200000000, 0.0000000000000000, 0.0006467900000000 ] - [ 0.0011077500000000, 0.0000000000000000, 0.0005739600000000 ] - [ 0.0007220000000000, 0.0000622800000000, 0.0008173400000000 ] - [ 0.0011119200000000, -0.0000172900000000, 0.0005446000000000 ] - [ -0.0006008200000000, 0.0000000000000000, -0.0004660800000000 ] - [ -0.0012611900000000, 0.0000000000000000, -0.0004812100000000 ] - [ -0.0006341100000000, 0.0000816600000000, -0.0005359000000000 ] - [ -0.0012289700000000, 0.0000351700000000, -0.0005152700000000 ] - [ -0.0006341100000000, -0.0000816600000000, -0.0005359000000000 ] - [ -0.0012289700000000, -0.0000351700000000, -0.0005152700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025265800000000, -0.0024864700000000, -0.0030286700000000 ] - [ 0.0001963800000000, -0.0000219000000000, -0.0003930200000000 ] - [ 0.0009516800000000, 0.0000000000000000, -0.0004015400000000 ] - [ 0.0005664000000000, 0.0000000000000000, -0.0004660700000000 ] - [ -0.0025265800000000, 0.0024864700000000, -0.0030286700000000 ] - [ 0.0001963800000000, 0.0000219000000000, -0.0003930200000000 ] - [ -0.0086740400000000, 0.0000000000000000, 0.0041676900000000 ] - [ -0.0012166300000000, 0.0000000000000000, 0.0002630700000000 ] - [ -0.0003993700000000, -0.0001107300000000, 0.0005522000000000 ] - [ -0.0012215900000000, 0.0001906000000000, 0.0001795500000000 ] - [ -0.0003993700000000, 0.0001107300000000, 0.0005522000000000 ] - [ -0.0012215900000000, -0.0001906000000000, 0.0001795500000000 ] - [ 0.0005874200000000, -0.0000282800000000, 0.0004229700000000 ] - [ 0.0008764400000000, 0.0000205200000000, 0.0006430400000000 ] - [ 0.0005953300000000, 0.0000000000000000, 0.0004192400000000 ] - [ 0.0008728800000000, 0.0000000000000000, 0.0005150000000000 ] - [ 0.0005874200000000, 0.0000282800000000, 0.0004229700000000 ] - [ 0.0008764400000000, -0.0000205200000000, 0.0006430400000000 ] - [ -0.0005230700000000, 0.0000000000000000, -0.0004613600000000 ] - [ -0.0009115300000000, 0.0000000000000000, -0.0003854400000000 ] - [ -0.0005782100000000, 0.0000255300000000, -0.0003847400000000 ] - [ -0.0008926700000000, -0.0000179300000000, -0.0004180700000000 ] - [ -0.0005782100000000, -0.0000255300000000, -0.0003847400000000 ] - [ -0.0008926700000000, 0.0000179300000000, -0.0004180700000000 ] - [ 0.0342804500000000, 0.0000000000000000, -0.0126027400000000 ] - [ -0.0010637700000000, 0.0000000000000000, -0.0004018400000000 ] - [ 0.0000088800000000, -0.0002653200000000, -0.0007711100000000 ] - [ -0.0010020700000000, 0.0000026700000000, -0.0003995900000000 ] - [ 0.0000088800000000, 0.0002653200000000, -0.0007711100000000 ] - [ -0.0010020700000000, -0.0000026700000000, -0.0003995900000000 ] - [ 0.0002413400000000, -0.0003367400000000, 0.0005147200000000 ] - [ -0.0026791700000000, 0.0030073800000000, 0.0006844500000000 ] - [ 0.0005636500000000, 0.0000000000000000, 0.0005268800000000 ] - [ 0.0008809300000000, 0.0000000000000000, 0.0003633300000000 ] - [ 0.0002413400000000, 0.0003367400000000, 0.0005147200000000 ] - [ -0.0026791700000000, -0.0030073800000000, 0.0006844500000000 ] - [ -0.0007031200000000, 0.0000000000000000, 0.0005149400000000 ] - [ -0.0007023000000000, 0.0000000000000000, 0.0005021400000000 ] - [ -0.0006906600000000, -0.0000417100000000, 0.0005019000000000 ] - [ -0.0006901000000000, 0.0000601700000000, 0.0004873100000000 ] - [ -0.0006906600000000, 0.0000417100000000, 0.0005019000000000 ] - [ -0.0006901000000000, -0.0000601700000000, 0.0004873100000000 ] - [ 0.0008569800000000, -0.0000119200000000, -0.0003548300000000 ] - [ 0.0005620500000000, -0.0000076200000000, -0.0004843600000000 ] - [ 0.0008139600000000, 0.0000000000000000, -0.0004213500000000 ] - [ 0.0005772900000000, 0.0000000000000000, -0.0004828200000000 ] - [ 0.0008569800000000, 0.0000119200000000, -0.0003548300000000 ] - [ 0.0005620500000000, 0.0000076200000000, -0.0004843600000000 ] - [ 0.0004064000000000, 0.0000000000000000, 0.0000825300000000 ] - [ -0.0003648500000000, 0.0000000000000000, 0.0000612300000000 ] - [ 0.0002134900000000, 0.0000704900000000, -0.0000480400000000 ] - [ -0.0003284600000000, 0.0000243000000000, 0.0000347300000000 ] - [ 0.0002134900000000, -0.0000704900000000, -0.0000480400000000 ] - [ -0.0003284600000000, -0.0000243000000000, 0.0000347300000000 ] - [ -0.0000553900000000, -0.0001393500000000, 0.0003742200000000 ] - [ 0.0000969700000000, 0.0000881400000000, -0.0002094800000000 ] - [ 0.0000640800000000, 0.0000000000000000, 0.0001089600000000 ] - [ 0.0001663600000000, 0.0000000000000000, -0.0000644600000000 ] - [ -0.0000553900000000, 0.0001393500000000, 0.0003742200000000 ] - [ 0.0000969700000000, -0.0000881400000000, -0.0002094800000000 ] - [ -0.0004402500000000, 0.0000000000000000, -0.0002273000000000 ] - [ -0.0007283300000000, 0.0000000000000000, 0.0005396500000000 ] - [ -0.0004570800000000, -0.0001719300000000, -0.0002394100000000 ] - [ -0.0001774600000000, 0.0002151600000000, 0.0003418600000000 ] - [ -0.0004570800000000, 0.0001719300000000, -0.0002394100000000 ] - [ -0.0001774600000000, -0.0002151600000000, 0.0003418600000000 ] - [ 0.0013269600000000, -0.0005557100000000, 0.0013838200000000 ] - [ -0.0001488200000000, -0.0000225900000000, -0.0001077100000000 ] - [ 0.0003668700000000, 0.0000000000000000, -0.0000395000000000 ] - [ -0.0001191400000000, 0.0000000000000000, -0.0001173000000000 ] - [ 0.0013269600000000, 0.0005557100000000, 0.0013838200000000 ] - [ -0.0001488200000000, 0.0000225900000000, -0.0001077100000000 ] - [ 0.0005490400000000, 0.0000000000000000, -0.0009885100000000 ] - [ -0.0007551100000000, 0.0000000000000000, -0.0005607800000000 ] - [ 0.0001445600000000, 0.0000907700000000, -0.0008768100000000 ] - [ -0.0004447800000000, -0.0001729400000000, -0.0004934000000000 ] - [ 0.0001445600000000, -0.0000907700000000, -0.0008768100000000 ] - [ -0.0004447800000000, 0.0001729400000000, -0.0004934000000000 ] - [ -0.0005164500000000, -0.0002857300000000, 0.0006085100000000 ] - [ 0.0004890900000000, 0.0000100100000000, 0.0008135500000000 ] - [ -0.0002289700000000, 0.0000000000000000, 0.0008192500000000 ] - [ 0.0004029200000000, 0.0000000000000000, 0.0007728500000000 ] - [ -0.0005164500000000, 0.0002857300000000, 0.0006085100000000 ] - [ 0.0004890900000000, -0.0000100100000000, 0.0008135500000000 ] - [ -0.0003142900000000, 0.0000000000000000, 0.0002438200000000 ] - [ 0.0000609100000000, 0.0000000000000000, 0.0008961900000000 ] - [ -0.0001850700000000, 0.0001075100000000, 0.0006445900000000 ] - [ 0.0000235300000000, -0.0000132900000000, 0.0008887700000000 ] - [ -0.0001850700000000, -0.0001075100000000, 0.0006445900000000 ] - [ 0.0000235300000000, 0.0000132900000000, 0.0008887700000000 ] - [ -0.0000250300000000, -0.0000017500000000, -0.0004265500000000 ] - [ 0.0003156400000000, -0.0000830600000000, -0.0010095700000000 ] - [ -0.0000351000000000, 0.0000000000000000, -0.0006678800000000 ] - [ 0.0002560300000000, 0.0000000000000000, -0.0009344600000000 ] - [ -0.0000250300000000, 0.0000017500000000, -0.0004265500000000 ] - [ 0.0003156400000000, 0.0000830600000000, -0.0010095700000000 ] - [ -0.0081778900000000, -0.0095134000000000, 0.0047391200000000 ] - [ 0.0016303100000000, -0.0000734000000000, -0.0004496300000000 ] - [ 0.0002580200000000, 0.0000000000000000, -0.0005223500000000 ] - [ 0.0014922900000000, 0.0000000000000000, -0.0006015600000000 ] - [ -0.0081778900000000, 0.0095134000000000, 0.0047391200000000 ] - [ 0.0016303100000000, 0.0000734000000000, -0.0004496300000000 ] - [ 0.0006333800000000, 0.0000000000000000, 0.0016137300000000 ] - [ 0.0006229100000000, 0.0000000000000000, 0.0003909800000000 ] - [ -0.0004518400000000, 0.0009105700000000, 0.0003291700000000 ] - [ -0.0002221500000000, -0.0009223200000000, 0.0001705300000000 ] - [ -0.0004518400000000, -0.0009105700000000, 0.0003291700000000 ] - [ -0.0002221500000000, 0.0009223200000000, 0.0001705300000000 ] - [ 0.0011675200000000, -0.0000080800000000, 0.0003478400000000 ] - [ 0.0007734000000000, -0.0000878400000000, 0.0006209200000000 ] - [ 0.0010811600000000, 0.0000000000000000, 0.0005267400000000 ] - [ 0.0007774700000000, 0.0000000000000000, 0.0006004600000000 ] - [ 0.0011675200000000, 0.0000080800000000, 0.0003478400000000 ] - [ 0.0007734000000000, 0.0000878400000000, 0.0006209200000000 ] - [ -0.0012897300000000, 0.0000000000000000, -0.0007061100000000 ] - [ -0.0006250600000000, 0.0000000000000000, -0.0006936000000000 ] - [ -0.0012552300000000, -0.0000108400000000, -0.0006291500000000 ] - [ -0.0006574700000000, 0.0000355100000000, -0.0006504800000000 ] - [ -0.0012552300000000, 0.0000108400000000, -0.0006291500000000 ] - [ -0.0006574700000000, -0.0000355100000000, -0.0006504800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0056854100000000, 0.0013608200000000, 0.0024197000000000 ] - [ 0.0004317700000000, -0.0001257700000000, -0.0003635100000000 ] - [ 0.0007390100000000, 0.0007475400000000, -0.0004425500000000 ] - [ 0.0007358900000000, 0.0000929600000000, -0.0004429800000000 ] - [ -0.0041676000000000, 0.0013996000000000, -0.0032842300000000 ] - [ 0.0010490400000000, -0.0000840300000000, -0.0005300600000000 ] - [ -0.0007502800000000, -0.0040855500000000, 0.0004464100000000 ] - [ -0.0007363700000000, -0.0002647700000000, 0.0004429900000000 ] - [ -0.0005499800000000, 0.0002027100000000, 0.0004158100000000 ] - [ -0.0009676000000000, 0.0002064700000000, 0.0003306600000000 ] - [ -0.0009369500000000, 0.0001746600000000, 0.0004784600000000 ] - [ -0.0005146200000000, 0.0001662100000000, 0.0005630700000000 ] - [ 0.0007591400000000, -0.0000291100000000, 0.0004741600000000 ] - [ 0.0006779600000000, -0.0001142900000000, 0.0006193500000000 ] - [ 0.0007363300000000, 0.0000195800000000, 0.0004429800000000 ] - [ 0.0007360600000000, 0.0001820300000000, 0.0004429800000000 ] - [ 0.0007217600000000, 0.0000114300000000, 0.0004198200000000 ] - [ 0.0008030000000000, -0.0000726500000000, 0.0002746800000000 ] - [ -0.0007366500000000, -0.0003517600000000, -0.0004425000000000 ] - [ -0.0007366500000000, -0.0000885800000000, -0.0004427400000000 ] - [ -0.0008527000000000, 0.0002214800000000, -0.0006477500000000 ] - [ -0.0007184500000000, 0.0000632300000000, -0.0004512700000000 ] - [ -0.0006289700000000, 0.0001812200000000, -0.0002464000000000 ] - [ -0.0007628900000000, 0.0000228700000000, -0.0004421400000000 ] - [ -0.0011028700000000, -0.0398007800000000, -0.0002326900000000 ] - [ -0.0006960600000000, -0.0001516000000000, -0.0004691300000000 ] - [ -0.0009719700000000, 0.0057207600000000, -0.0001696200000000 ] - [ -0.0007060500000000, 0.0000837600000000, -0.0004684600000000 ] - [ -0.0004232600000000, 0.0056247200000000, -0.0007659200000000 ] - [ -0.0006800500000000, 0.0000592500000000, -0.0004734800000000 ] - [ 0.0010145800000000, -0.0002074700000000, 0.0002050400000000 ] - [ -0.0023165600000000, 0.0014265600000000, 0.0007062200000000 ] - [ 0.0006961800000000, 0.0002826500000000, 0.0004686500000000 ] - [ 0.0006941300000000, 0.0007565700000000, 0.0004694900000000 ] - [ 0.0003709000000000, -0.0001813200000000, 0.0007355400000000 ] - [ 0.0036671600000000, 0.0014434000000000, 0.0002339500000000 ] - [ -0.0006961100000000, -0.0001348400000000, 0.0004696000000000 ] - [ -0.0006961800000000, -0.0001347700000000, 0.0004692300000000 ] - [ -0.0006482900000000, 0.0000775100000000, 0.0004973600000000 ] - [ -0.0007503000000000, 0.0000774200000000, 0.0004490800000000 ] - [ -0.0007371800000000, 0.0000530500000000, 0.0004456600000000 ] - [ -0.0006357000000000, 0.0000529700000000, 0.0004935400000000 ] - [ 0.0006887200000000, -0.0001279700000000, -0.0005988500000000 ] - [ 0.0006851100000000, -0.0000199500000000, -0.0004733900000000 ] - [ 0.0006959900000000, 0.0002385800000000, -0.0004692800000000 ] - [ 0.0006958300000000, 0.0000146300000000, -0.0004693900000000 ] - [ 0.0006968800000000, -0.0001018500000000, -0.0003441200000000 ] - [ 0.0007007100000000, 0.0000048100000000, -0.0004689600000000 ] - [ -0.0001247500000000, -0.0004703200000000, -0.0000334700000000 ] - [ -0.0001238800000000, -0.0000706300000000, -0.0000305700000000 ] - [ -0.0000973900000000, 0.0002398000000000, 0.0003169200000000 ] - [ -0.0001327000000000, 0.0000482700000000, -0.0000002900000000 ] - [ -0.0001589200000000, 0.0002131300000000, -0.0003817500000000 ] - [ -0.0001239300000000, 0.0000210600000000, -0.0000657200000000 ] - [ 0.0002212500000000, -0.0000717300000000, 0.0000082000000000 ] - [ 0.0000434500000000, -0.0000742600000000, -0.0000807700000000 ] - [ 0.0001241700000000, 0.0000861200000000, 0.0000308600000000 ] - [ 0.0001237700000000, 0.0001091000000000, 0.0000303300000000 ] - [ 0.0000346700000000, -0.0000439800000000, 0.0000595700000000 ] - [ 0.0002134100000000, -0.0000461300000000, 0.0001481200000000 ] - [ -0.0001233200000000, -0.0004485700000000, 0.0000309000000000 ] - [ -0.0001213400000000, -0.0004412300000000, 0.0000291700000000 ] - [ 0.0002152000000000, 0.0003010000000000, 0.0002251100000000 ] - [ -0.0003595700000000, 0.0002411400000000, 0.0001807500000000 ] - [ -0.0004707200000000, 0.0002736600000000, -0.0001584900000000 ] - [ 0.0001017800000000, 0.0002148300000000, -0.0001141200000000 ] - [ 0.0001123800000000, 0.0012523700000000, -0.0052063000000000 ] - [ 0.0001385400000000, -0.0000303600000000, -0.0000399500000000 ] - [ 0.0001244800000000, 0.0006472900000000, -0.0000329000000000 ] - [ 0.0001238600000000, 0.0000370100000000, -0.0000305400000000 ] - [ 0.0001403900000000, 0.0012807500000000, 0.0050994700000000 ] - [ 0.0001176900000000, -0.0000028100000000, -0.0000264700000000 ] - [ -0.0001040500000000, 0.0000931900000000, -0.0007963900000000 ] - [ -0.0001066200000000, 0.0011439900000000, -0.0007992400000000 ] - [ -0.0001813900000000, -0.0000538500000000, -0.0007463200000000 ] - [ 0.0003790500000000, -0.0004816900000000, -0.0005140200000000 ] - [ -0.0000287800000000, -0.0000570500000000, -0.0008463800000000 ] - [ -0.0005874900000000, -0.0004865300000000, -0.0010771000000000 ] - [ -0.0000833500000000, 0.0017435100000000, 0.0017105700000000 ] - [ 0.0000556100000000, 0.0000607300000000, 0.0007659900000000 ] - [ 0.0001059100000000, -0.0008051400000000, 0.0007935000000000 ] - [ 0.0001048800000000, -0.0001268100000000, 0.0007963000000000 ] - [ 0.0002724500000000, 0.0016943100000000, -0.0000498500000000 ] - [ 0.0001544300000000, 0.0000634600000000, 0.0008271300000000 ] - [ -0.0001057500000000, 0.0007157600000000, 0.0007950600000000 ] - [ -0.0001050800000000, 0.0000595600000000, 0.0007960000000000 ] - [ -0.0004095600000000, -0.0003678500000000, 0.0010738000000000 ] - [ -0.0000766200000000, -0.0000279500000000, 0.0008229500000000 ] - [ 0.0001980200000000, -0.0003711900000000, 0.0005187800000000 ] - [ -0.0001337300000000, -0.0000311000000000, 0.0007696800000000 ] - [ 0.0000004100000000, 0.0001259600000000, -0.0011860100000000 ] - [ 0.0001501100000000, 0.0000606500000000, -0.0008452100000000 ] - [ 0.0001046600000000, -0.0002378100000000, -0.0007964400000000 ] - [ 0.0001050300000000, -0.0001233100000000, -0.0007961600000000 ] - [ 0.0002102300000000, 0.0001281300000000, -0.0004075700000000 ] - [ 0.0000596800000000, 0.0000625300000000, -0.0007468200000000 ] - [ 0.0064022400000000, 0.0116256100000000, -0.0049161500000000 ] - [ 0.0010489000000000, 0.0001307300000000, -0.0005037100000000 ] - [ 0.0009337100000000, -0.0030800000000000, -0.0005816100000000 ] - [ 0.0009444000000000, -0.0003381200000000, -0.0005872100000000 ] - [ -0.0040371100000000, 0.0111672000000000, 0.0034433700000000 ] - [ 0.0008398000000000, 0.0002003100000000, -0.0006613300000000 ] - [ -0.0009427100000000, 0.0020439000000000, 0.0005923900000000 ] - [ -0.0009489900000000, 0.0012783300000000, 0.0005864000000000 ] - [ -0.0018191500000000, -0.0011360900000000, 0.0008220000000000 ] - [ -0.0004455400000000, -0.0007609200000000, 0.0003911000000000 ] - [ -0.0000717300000000, -0.0012078500000000, 0.0003467500000000 ] - [ -0.0014424900000000, -0.0008344200000000, 0.0007737400000000 ] - [ 0.0008998300000000, 0.0000516400000000, 0.0006167600000000 ] - [ 0.0010437800000000, 0.0001656100000000, 0.0006366000000000 ] - [ 0.0009436800000000, -0.0001795600000000, 0.0005869300000000 ] - [ 0.0009440800000000, -0.0004095300000000, 0.0005872800000000 ] - [ 0.0009885800000000, 0.0001216900000000, 0.0005469900000000 ] - [ 0.0008448300000000, 0.0002352900000000, 0.0005280600000000 ] - [ -0.0009445100000000, 0.0002936100000000, -0.0005858500000000 ] - [ -0.0009438500000000, -0.0000031800000000, -0.0005871500000000 ] - [ -0.0008860200000000, -0.0001167500000000, -0.0007145700000000 ] - [ -0.0009443500000000, 0.0000360900000000, -0.0006123100000000 ] - [ -0.0010018200000000, -0.0001881000000000, -0.0004508500000000 ] - [ -0.0009434400000000, -0.0000348300000000, -0.0005529500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0021562700000000, 0.0008792600000000, -0.0011976100000000 ] - [ 0.0005717000000000, 0.0000470300000000, -0.0005475200000000 ] - [ 0.0007141400000000, 0.0000000000000000, -0.0006079900000000 ] - [ 0.0006592400000000, 0.0000000000000000, -0.0005174800000000 ] - [ 0.0021562700000000, -0.0008792600000000, -0.0011976100000000 ] - [ 0.0005717000000000, -0.0000470300000000, -0.0005475200000000 ] - [ -0.0062546600000000, 0.0000000000000000, 0.0010605400000000 ] - [ -0.0008124200000000, 0.0000000000000000, 0.0002915800000000 ] - [ -0.0008085800000000, -0.0000446000000000, 0.0000246800000000 ] - [ -0.0008285500000000, 0.0000646200000000, 0.0003352000000000 ] - [ -0.0008085800000000, 0.0000446000000000, 0.0000246800000000 ] - [ -0.0008285500000000, -0.0000646200000000, 0.0003352000000000 ] - [ 0.0007142500000000, -0.0000212000000000, 0.0005049800000000 ] - [ 0.0006339300000000, 0.0000795400000000, 0.0009166500000000 ] - [ 0.0007112200000000, 0.0000000000000000, 0.0005019500000000 ] - [ 0.0007007600000000, 0.0000000000000000, 0.0006582300000000 ] - [ 0.0007142500000000, 0.0000212000000000, 0.0005049800000000 ] - [ 0.0006339300000000, -0.0000795400000000, 0.0009166500000000 ] - [ -0.0006020900000000, 0.0000000000000000, 0.0000197300000000 ] - [ -0.0008160300000000, 0.0000000000000000, -0.0003608200000000 ] - [ -0.0006284400000000, -0.0000490900000000, -0.0001370300000000 ] - [ -0.0008100900000000, -0.0000078500000000, -0.0003859900000000 ] - [ -0.0006284400000000, 0.0000490900000000, -0.0001370300000000 ] - [ -0.0008100900000000, 0.0000078500000000, -0.0003859900000000 ] - [ 0.0115950900000000, 0.0000000000000000, -0.0229004000000000 ] - [ -0.0007640300000000, 0.0000000000000000, -0.0005053700000000 ] - [ -0.0003919800000000, -0.0002913100000000, -0.0012364700000000 ] - [ -0.0007647200000000, 0.0000117800000000, -0.0004974600000000 ] - [ -0.0003919800000000, 0.0002913100000000, -0.0012364700000000 ] - [ -0.0007647200000000, -0.0000117800000000, -0.0004974600000000 ] - [ 0.0006490100000000, -0.0002800600000000, 0.0002045300000000 ] - [ 0.0004839500000000, 0.0002190500000000, -0.0002095900000000 ] - [ 0.0006376700000000, 0.0000000000000000, 0.0003970000000000 ] - [ 0.0008022100000000, 0.0000000000000000, 0.0003167200000000 ] - [ 0.0006490100000000, 0.0002800600000000, 0.0002045300000000 ] - [ 0.0004839500000000, -0.0002190500000000, -0.0002095900000000 ] - [ -0.0006628100000000, 0.0000000000000000, 0.0006459100000000 ] - [ -0.0006505000000000, 0.0000000000000000, 0.0006456700000000 ] - [ -0.0006764600000000, -0.0000080300000000, 0.0005922400000000 ] - [ -0.0006624200000000, 0.0000405200000000, 0.0005921000000000 ] - [ -0.0006764600000000, 0.0000080300000000, 0.0005922400000000 ] - [ -0.0006624200000000, -0.0000405200000000, 0.0005921000000000 ] - [ 0.0008101200000000, 0.0001138400000000, -0.0000064900000000 ] - [ 0.0006795000000000, -0.0000119800000000, -0.0004227300000000 ] - [ 0.0007443600000000, 0.0000000000000000, -0.0002704800000000 ] - [ 0.0006822000000000, 0.0000000000000000, -0.0004303700000000 ] - [ 0.0008101200000000, -0.0001138400000000, -0.0000064900000000 ] - [ 0.0006795000000000, 0.0000119800000000, -0.0004227300000000 ] - [ 0.0002321000000000, 0.0000000000000000, 0.0015169500000000 ] - [ -0.0002107500000000, 0.0000000000000000, 0.0000351500000000 ] - [ 0.0000208100000000, 0.0002112000000000, 0.0002379100000000 ] - [ -0.0001853200000000, 0.0000214200000000, 0.0000187600000000 ] - [ 0.0000208100000000, -0.0002112000000000, 0.0002379100000000 ] - [ -0.0001853200000000, -0.0000214200000000, 0.0000187600000000 ] - [ -0.0001021800000000, -0.0000931900000000, 0.0002609700000000 ] - [ 0.0003399500000000, -0.0001062400000000, 0.0001541800000000 ] - [ 0.0000181400000000, 0.0000000000000000, 0.0000826500000000 ] - [ 0.0002150300000000, 0.0000000000000000, 0.0000417400000000 ] - [ -0.0001021800000000, 0.0000931900000000, 0.0002609700000000 ] - [ 0.0003399500000000, 0.0001062400000000, 0.0001541800000000 ] - [ 0.0000031200000000, 0.0000000000000000, 0.0000228900000000 ] - [ -0.0010288300000000, 0.0000000000000000, 0.0001891600000000 ] - [ 0.0000019600000000, 0.0000701300000000, 0.0000739300000000 ] - [ -0.0003782300000000, 0.0002036200000000, 0.0000049100000000 ] - [ 0.0000019600000000, -0.0000701300000000, 0.0000739300000000 ] - [ -0.0003782300000000, -0.0002036200000000, 0.0000049100000000 ] - [ 0.0001446900000000, -0.0023893200000000, 0.0041560400000000 ] - [ 0.0000604000000000, -0.0000231600000000, -0.0000858700000000 ] - [ 0.0001321300000000, 0.0000000000000000, -0.0002214300000000 ] - [ 0.0000677600000000, 0.0000000000000000, -0.0000829800000000 ] - [ 0.0001446900000000, 0.0023893200000000, 0.0041560400000000 ] - [ 0.0000604000000000, 0.0000231600000000, -0.0000858700000000 ] - [ 0.0002577400000000, 0.0000000000000000, -0.0008167600000000 ] - [ -0.0000819300000000, 0.0000000000000000, 0.0007936900000000 ] - [ 0.0000028900000000, 0.0000437000000000, -0.0007635600000000 ] - [ -0.0005274900000000, 0.0002509800000000, -0.0005746400000000 ] - [ 0.0000028900000000, -0.0000437000000000, -0.0007635600000000 ] - [ -0.0005274900000000, -0.0002509800000000, -0.0005746400000000 ] - [ -0.0002746700000000, 0.0006933100000000, 0.0024282700000000 ] - [ 0.0001442600000000, -0.0000034900000000, 0.0008216400000000 ] - [ 0.0000387100000000, 0.0000000000000000, 0.0009228700000000 ] - [ 0.0001214400000000, 0.0000000000000000, 0.0008111800000000 ] - [ -0.0002746700000000, -0.0006933100000000, 0.0024282700000000 ] - [ 0.0001442600000000, 0.0000034900000000, 0.0008216400000000 ] - [ 0.0002939600000000, 0.0000000000000000, 0.0000833300000000 ] - [ -0.0001503600000000, 0.0000000000000000, 0.0007949100000000 ] - [ 0.0001733500000000, 0.0002815100000000, 0.0005043400000000 ] - [ -0.0001379900000000, 0.0000194500000000, 0.0008031200000000 ] - [ 0.0001733500000000, -0.0002815100000000, 0.0005043400000000 ] - [ -0.0001379900000000, -0.0000194500000000, 0.0008031200000000 ] - [ -0.0001248100000000, -0.0001156000000000, -0.0009366500000000 ] - [ 0.0002616900000000, -0.0000834600000000, -0.0009668600000000 ] - [ 0.0000203800000000, 0.0000000000000000, -0.0008635600000000 ] - [ 0.0001796400000000, 0.0000000000000000, -0.0009062800000000 ] - [ -0.0001248100000000, 0.0001156000000000, -0.0009366500000000 ] - [ 0.0002616900000000, 0.0000834600000000, -0.0009668600000000 ] - [ -0.0036397200000000, -0.0054735000000000, 0.0042804600000000 ] - [ 0.0010994200000000, -0.0000335400000000, -0.0004261600000000 ] - [ 0.0008405200000000, 0.0000000000000000, -0.0001593300000000 ] - [ 0.0010588500000000, 0.0000000000000000, -0.0005017300000000 ] - [ -0.0036397200000000, 0.0054735000000000, 0.0042804600000000 ] - [ 0.0010994200000000, 0.0000335400000000, -0.0004261600000000 ] - [ -0.0010129200000000, 0.0000000000000000, 0.0020131300000000 ] - [ -0.0001828900000000, 0.0000000000000000, 0.0011394100000000 ] - [ -0.0011865700000000, -0.0002175400000000, 0.0010710200000000 ] - [ -0.0007740000000000, -0.0001891400000000, 0.0007299900000000 ] - [ -0.0011865700000000, 0.0002175400000000, 0.0010710200000000 ] - [ -0.0007740000000000, 0.0001891400000000, 0.0007299900000000 ] - [ 0.0010625300000000, -0.0000310800000000, 0.0002974700000000 ] - [ 0.0008366700000000, 0.0000128400000000, 0.0001033800000000 ] - [ 0.0010093900000000, 0.0000000000000000, 0.0004424800000000 ] - [ 0.0007778900000000, 0.0000000000000000, 0.0003695900000000 ] - [ 0.0010625300000000, 0.0000310800000000, 0.0002974700000000 ] - [ 0.0008366700000000, -0.0000128400000000, 0.0001033800000000 ] - [ -0.0006317100000000, 0.0000000000000000, -0.0018311800000000 ] - [ -0.0008729800000000, 0.0000000000000000, -0.0007291400000000 ] - [ -0.0009451300000000, -0.0000695600000000, -0.0010726700000000 ] - [ -0.0008894000000000, 0.0000357900000000, -0.0006950400000000 ] - [ -0.0009451300000000, 0.0000695600000000, -0.0010726700000000 ] - [ -0.0008894000000000, -0.0000357900000000, -0.0006950400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006856200000000, -0.0009208300000000, 0.0002802200000000 ] - [ 0.0009082000000000, -0.0000867100000000, -0.0003478100000000 ] - [ 0.0007575600000000, 0.0000000000000000, -0.0002795100000000 ] - [ 0.0008126700000000, 0.0000000000000000, -0.0003693900000000 ] - [ -0.0006856200000000, 0.0009208300000000, 0.0002802200000000 ] - [ 0.0009082000000000, 0.0000867100000000, -0.0003478100000000 ] - [ 0.0047983100000000, 0.0000000000000000, -0.0001638400000000 ] - [ -0.0006612800000000, 0.0000000000000000, 0.0005939600000000 ] - [ -0.0006732000000000, 0.0000831000000000, 0.0008693500000000 ] - [ -0.0006526200000000, -0.0000237000000000, 0.0005586000000000 ] - [ -0.0006732000000000, -0.0000831000000000, 0.0008693500000000 ] - [ -0.0006526200000000, 0.0000237000000000, 0.0005586000000000 ] - [ 0.0007659700000000, -0.0000192900000000, 0.0003878900000000 ] - [ 0.0008462200000000, -0.0001189400000000, -0.0000207400000000 ] - [ 0.0007608200000000, 0.0000000000000000, 0.0003830000000000 ] - [ 0.0007718800000000, 0.0000000000000000, 0.0002267500000000 ] - [ 0.0007659700000000, 0.0000192900000000, 0.0003878900000000 ] - [ 0.0008462200000000, 0.0001189400000000, -0.0000207400000000 ] - [ -0.0008699100000000, 0.0000000000000000, -0.0009040700000000 ] - [ -0.0006573200000000, 0.0000000000000000, -0.0005244600000000 ] - [ -0.0008526600000000, 0.0000905400000000, -0.0007559100000000 ] - [ -0.0006713600000000, 0.0000483600000000, -0.0005071600000000 ] - [ -0.0008526600000000, -0.0000905400000000, -0.0007559100000000 ] - [ -0.0006713600000000, -0.0000483600000000, -0.0005071600000000 ] - [ -0.0130637500000000, 0.0000000000000000, 0.0219496800000000 ] - [ -0.0006297600000000, 0.0000000000000000, -0.0004325100000000 ] - [ -0.0009889400000000, 0.0003015000000000, 0.0002901300000000 ] - [ -0.0006227200000000, 0.0000131700000000, -0.0004443300000000 ] - [ -0.0009889400000000, -0.0003015000000000, 0.0002901300000000 ] - [ -0.0006227200000000, -0.0000131700000000, -0.0004443300000000 ] - [ 0.0007356600000000, 0.0002542400000000, 0.0007369600000000 ] - [ 0.0009108200000000, -0.0002492500000000, 0.0011463300000000 ] - [ 0.0007538200000000, 0.0000000000000000, 0.0005408500000000 ] - [ 0.0005924800000000, 0.0000000000000000, 0.0006199600000000 ] - [ 0.0007356600000000, -0.0002542400000000, 0.0007369600000000 ] - [ 0.0009108200000000, 0.0002492500000000, 0.0011463300000000 ] - [ -0.0007290000000000, 0.0000000000000000, 0.0002931000000000 ] - [ -0.0007427000000000, 0.0000000000000000, 0.0002929700000000 ] - [ -0.0007090300000000, 0.0000328900000000, 0.0003501200000000 ] - [ -0.0007242400000000, -0.0000149700000000, 0.0003501000000000 ] - [ -0.0007090300000000, -0.0000328900000000, 0.0003501200000000 ] - [ -0.0007242400000000, 0.0000149700000000, 0.0003501000000000 ] - [ 0.0005775000000000, -0.0001369900000000, -0.0009338800000000 ] - [ 0.0007060500000000, -0.0000126700000000, -0.0005196700000000 ] - [ 0.0006488000000000, 0.0000000000000000, -0.0006675500000000 ] - [ 0.0007094400000000, 0.0000000000000000, -0.0005084000000000 ] - [ 0.0005775000000000, 0.0001369900000000, -0.0009338800000000 ] - [ 0.0007060500000000, 0.0000126700000000, -0.0005196700000000 ] - [ -0.0004742500000000, 0.0000000000000000, -0.0015604400000000 ] - [ -0.0000384300000000, 0.0000000000000000, -0.0000968700000000 ] - [ -0.0002743200000000, -0.0001821200000000, -0.0003047100000000 ] - [ -0.0000720800000000, 0.0000059600000000, -0.0000855300000000 ] - [ -0.0002743200000000, 0.0001821200000000, -0.0003047100000000 ] - [ -0.0000720800000000, -0.0000059600000000, -0.0000855300000000 ] - [ 0.0003578500000000, 0.0000655800000000, -0.0001924100000000 ] - [ -0.0000840300000000, 0.0000798000000000, -0.0000877800000000 ] - [ 0.0002298700000000, 0.0000000000000000, -0.0000201300000000 ] - [ 0.0000327400000000, 0.0000000000000000, 0.0000200700000000 ] - [ 0.0003578500000000, -0.0000655800000000, -0.0001924100000000 ] - [ -0.0000840300000000, -0.0000798000000000, -0.0000877800000000 ] - [ -0.0002528700000000, 0.0000000000000000, 0.0000359300000000 ] - [ 0.0007714700000000, 0.0000000000000000, -0.0001269400000000 ] - [ -0.0002596000000000, -0.0000434400000000, -0.0000089600000000 ] - [ 0.0001191400000000, -0.0001743300000000, 0.0000599400000000 ] - [ -0.0002596000000000, 0.0000434400000000, -0.0000089600000000 ] - [ 0.0001191400000000, 0.0001743300000000, 0.0000599400000000 ] - [ 0.0001161200000000, 0.0023928400000000, -0.0042622700000000 ] - [ 0.0001950800000000, -0.0000041400000000, 0.0000190500000000 ] - [ 0.0001168800000000, 0.0000000000000000, 0.0001629400000000 ] - [ 0.0001794800000000, 0.0000000000000000, 0.0000215300000000 ] - [ 0.0001161200000000, -0.0023928400000000, -0.0042622700000000 ] - [ 0.0001950800000000, 0.0000041400000000, 0.0000190500000000 ] - [ -0.0004656500000000, 0.0000000000000000, -0.0007767300000000 ] - [ -0.0001893700000000, 0.0000000000000000, -0.0024551100000000 ] - [ -0.0002121900000000, -0.0000405600000000, -0.0008301500000000 ] - [ 0.0003153800000000, -0.0002485200000000, -0.0010200300000000 ] - [ -0.0002121900000000, 0.0000405600000000, -0.0008301500000000 ] - [ 0.0003153800000000, 0.0002485200000000, -0.0010200300000000 ] - [ 0.0004526600000000, -0.0006287400000000, -0.0007629400000000 ] - [ 0.0000676300000000, 0.0000007300000000, 0.0007714400000000 ] - [ 0.0001695500000000, 0.0000000000000000, 0.0006729600000000 ] - [ 0.0000898000000000, 0.0000000000000000, 0.0007813800000000 ] - [ 0.0004526600000000, 0.0006287400000000, -0.0007629400000000 ] - [ 0.0000676300000000, -0.0000007300000000, 0.0007714400000000 ] - [ -0.0005056100000000, 0.0000000000000000, 0.0015049400000000 ] - [ -0.0000584900000000, 0.0000000000000000, 0.0007967700000000 ] - [ -0.0003850000000000, -0.0002790200000000, 0.0010860600000000 ] - [ -0.0000715600000000, -0.0000166800000000, 0.0007889200000000 ] - [ -0.0003850000000000, 0.0002790200000000, 0.0010860600000000 ] - [ -0.0000715600000000, 0.0000166800000000, 0.0007889200000000 ] - [ 0.0003323700000000, 0.0001115900000000, -0.0006535300000000 ] - [ -0.0000494800000000, 0.0000797500000000, -0.0006265600000000 ] - [ 0.0001881500000000, 0.0000000000000000, -0.0007276500000000 ] - [ 0.0000312900000000, 0.0000000000000000, -0.0006863200000000 ] - [ 0.0003323700000000, -0.0001115900000000, -0.0006535300000000 ] - [ -0.0000494800000000, -0.0000797500000000, -0.0006265600000000 ] - [ 0.0056117200000000, 0.0055220900000000, -0.0054107100000000 ] - [ 0.0007911500000000, -0.0000372500000000, -0.0007386700000000 ] - [ 0.0010486900000000, 0.0000000000000000, -0.0010190200000000 ] - [ 0.0008307300000000, 0.0000000000000000, -0.0006729700000000 ] - [ 0.0056117200000000, -0.0055220900000000, -0.0054107100000000 ] - [ 0.0007911500000000, 0.0000372500000000, -0.0007386700000000 ] - [ -0.0008659600000000, 0.0000000000000000, -0.0008350700000000 ] - [ -0.0016995800000000, 0.0000000000000000, 0.0000409800000000 ] - [ -0.0006988800000000, 0.0002909100000000, 0.0000949100000000 ] - [ -0.0011143300000000, 0.0002587400000000, 0.0004377700000000 ] - [ -0.0006988800000000, -0.0002909100000000, 0.0000949100000000 ] - [ -0.0011143300000000, -0.0002587400000000, 0.0004377700000000 ] - [ 0.0008258200000000, -0.0000393900000000, 0.0008655800000000 ] - [ 0.0010522600000000, -0.0000838100000000, 0.0010597000000000 ] - [ 0.0008780800000000, 0.0000000000000000, 0.0007306800000000 ] - [ 0.0011099700000000, 0.0000000000000000, 0.0008038300000000 ] - [ 0.0008258200000000, 0.0000393900000000, 0.0008655800000000 ] - [ 0.0010522600000000, 0.0000838100000000, 0.0010597000000000 ] - [ -0.0012539300000000, 0.0000000000000000, 0.0006493100000000 ] - [ -0.0010132000000000, 0.0000000000000000, -0.0004457300000000 ] - [ -0.0009443300000000, 0.0001380900000000, -0.0000931600000000 ] - [ -0.0009971300000000, 0.0000348900000000, -0.0004705500000000 ] - [ -0.0009443300000000, -0.0001380900000000, -0.0000931600000000 ] - [ -0.0009971300000000, -0.0000348900000000, -0.0004705500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008365200000000, 0.0007127700000000, -0.0017310700000000 ] - [ 0.0010262200000000, -0.0001063100000000, -0.0003166600000000 ] - [ 0.0005132500000000, 0.0000000000000000, -0.0005160800000000 ] - [ 0.0009358300000000, 0.0000000000000000, -0.0003598500000000 ] - [ 0.0008365200000000, -0.0007127700000000, -0.0017310700000000 ] - [ 0.0010262200000000, 0.0001063100000000, -0.0003166600000000 ] - [ -0.0009494400000000, 0.0000000000000000, 0.0002244700000000 ] - [ -0.0005605600000000, 0.0000000000000000, 0.0004705100000000 ] - [ -0.0009276700000000, 0.0001746600000000, 0.0002233700000000 ] - [ -0.0005925900000000, 0.0000003400000000, 0.0004733500000000 ] - [ -0.0009276700000000, -0.0001746600000000, 0.0002233700000000 ] - [ -0.0005925900000000, -0.0000003400000000, 0.0004733500000000 ] - [ 0.0011025100000000, 0.0000537100000000, 0.0005107200000000 ] - [ 0.0035856800000000, -0.0035658800000000, -0.0017543400000000 ] - [ 0.0009291400000000, 0.0000000000000000, 0.0004570300000000 ] - [ 0.0005109200000000, 0.0000000000000000, 0.0004787700000000 ] - [ 0.0011025100000000, -0.0000537100000000, 0.0005107200000000 ] - [ 0.0035856800000000, 0.0035658800000000, -0.0017543400000000 ] - [ -0.0012515200000000, 0.0000000000000000, -0.0003938700000000 ] - [ -0.0004179600000000, 0.0000000000000000, -0.0003681200000000 ] - [ -0.0009360300000000, -0.0002029400000000, -0.0007534200000000 ] - [ -0.0005840200000000, 0.0000552400000000, -0.0004237600000000 ] - [ -0.0009360300000000, 0.0002029400000000, -0.0007534200000000 ] - [ -0.0005840200000000, -0.0000552400000000, -0.0004237600000000 ] - [ -0.0012276700000000, 0.0000000000000000, -0.0001135500000000 ] - [ -0.0004562300000000, 0.0000000000000000, -0.0005553200000000 ] - [ -0.0010354000000000, -0.0000139900000000, -0.0003233100000000 ] - [ -0.0004937400000000, 0.0000212000000000, -0.0005276300000000 ] - [ -0.0010354000000000, 0.0000139900000000, -0.0003233100000000 ] - [ -0.0004937400000000, -0.0000212000000000, -0.0005276300000000 ] - [ 0.0008757800000000, 0.0000770500000000, 0.0002401000000000 ] - [ 0.0007245600000000, -0.0001016400000000, 0.0006824900000000 ] - [ 0.0007551000000000, 0.0000000000000000, 0.0003625800000000 ] - [ 0.0006542100000000, 0.0000000000000000, 0.0005599000000000 ] - [ 0.0008757800000000, -0.0000770500000000, 0.0002401000000000 ] - [ 0.0007245600000000, 0.0001016400000000, 0.0006824900000000 ] - [ -0.0000930500000000, 0.0000000000000000, 0.0013725200000000 ] - [ -0.0003811600000000, 0.0000000000000000, 0.0003413800000000 ] - [ -0.0006444900000000, 0.0002477900000000, 0.0007205400000000 ] - [ -0.0003650100000000, -0.0003261900000000, 0.0003404400000000 ] - [ -0.0006444900000000, -0.0002477900000000, 0.0007205400000000 ] - [ -0.0003650100000000, 0.0003261900000000, 0.0003404400000000 ] - [ -0.0005118500000000, -0.0000435600000000, -0.0004950700000000 ] - [ 0.0009698800000000, -0.0000060900000000, -0.0004031800000000 ] - [ 0.0004530900000000, 0.0000000000000000, -0.0004770500000000 ] - [ 0.0009384600000000, 0.0000000000000000, -0.0004130600000000 ] - [ -0.0005118500000000, 0.0000435600000000, -0.0004950700000000 ] - [ 0.0009698800000000, 0.0000060900000000, -0.0004031800000000 ] - [ -0.0252332700000000, 0.0000000000000000, 0.0149433400000000 ] - [ 0.0002122700000000, 0.0000000000000000, -0.0000509500000000 ] - [ -0.0010645700000000, 0.0001224400000000, 0.0001339600000000 ] - [ 0.0001375400000000, 0.0000241700000000, -0.0000501500000000 ] - [ -0.0010645700000000, -0.0001224400000000, 0.0001339600000000 ] - [ 0.0001375400000000, -0.0000241700000000, -0.0000501500000000 ] - [ 0.0001064500000000, 0.0000529900000000, 0.0001710700000000 ] - [ 0.0001974500000000, -0.0000259100000000, -0.0000786600000000 ] - [ 0.0001074600000000, 0.0000000000000000, 0.0000972400000000 ] - [ 0.0001959900000000, 0.0000000000000000, -0.0001076100000000 ] - [ 0.0001064500000000, -0.0000529900000000, 0.0001710700000000 ] - [ 0.0001974500000000, 0.0000259100000000, -0.0000786600000000 ] - [ 0.0007526100000000, 0.0000000000000000, -0.0007020800000000 ] - [ 0.0007479600000000, 0.0000000000000000, 0.0005572500000000 ] - [ 0.0001073200000000, 0.0002700800000000, -0.0001871800000000 ] - [ 0.0001074100000000, -0.0001612800000000, 0.0002304900000000 ] - [ 0.0001073200000000, -0.0002700800000000, -0.0001871800000000 ] - [ 0.0001074100000000, 0.0001612800000000, 0.0002304900000000 ] - [ -0.0000908400000000, -0.0000230200000000, -0.0000866700000000 ] - [ 0.0002969200000000, -0.0000077700000000, -0.0000204000000000 ] - [ -0.0000845700000000, 0.0000000000000000, -0.0001167400000000 ] - [ 0.0002771300000000, 0.0000000000000000, -0.0000212000000000 ] - [ -0.0000908400000000, 0.0000230200000000, -0.0000866700000000 ] - [ 0.0002969200000000, 0.0000077700000000, -0.0000204000000000 ] - [ -0.0002518000000000, 0.0000000000000000, -0.0007656400000000 ] - [ 0.0000042500000000, 0.0000000000000000, -0.0007481700000000 ] - [ -0.0002401900000000, -0.0000285100000000, -0.0007638400000000 ] - [ 0.0000001100000000, 0.0000205300000000, -0.0007345100000000 ] - [ -0.0002401900000000, 0.0000285100000000, -0.0007638400000000 ] - [ 0.0000001100000000, -0.0000205300000000, -0.0007345100000000 ] - [ 0.0026713000000000, -0.0015446200000000, 0.0018284000000000 ] - [ -0.0003005700000000, -0.0001025200000000, 0.0008540300000000 ] - [ 0.0003919700000000, 0.0000000000000000, 0.0007156500000000 ] - [ -0.0001714700000000, 0.0000000000000000, 0.0008240800000000 ] - [ 0.0026713000000000, 0.0015446200000000, 0.0018284000000000 ] - [ -0.0003005700000000, 0.0001025200000000, 0.0008540300000000 ] - [ 0.0002063400000000, 0.0000000000000000, 0.0007730400000000 ] - [ -0.0003541300000000, 0.0000000000000000, 0.0008309400000000 ] - [ 0.0001229700000000, -0.0000142500000000, 0.0008406800000000 ] - [ -0.0003231300000000, -0.0000004900000000, 0.0008323100000000 ] - [ 0.0001229700000000, 0.0000142500000000, 0.0008406800000000 ] - [ -0.0003231300000000, 0.0000004900000000, 0.0008323100000000 ] - [ 0.0027360000000000, 0.0012992500000000, -0.0002727100000000 ] - [ -0.0003937100000000, 0.0000767400000000, -0.0008274800000000 ] - [ 0.0003289700000000, 0.0000000000000000, -0.0008651500000000 ] - [ -0.0001515300000000, 0.0000000000000000, -0.0008378500000000 ] - [ 0.0027360000000000, -0.0012992500000000, -0.0002727100000000 ] - [ -0.0003937100000000, -0.0000767400000000, -0.0008274800000000 ] - [ 0.0017564600000000, 0.0000103900000000, -0.0001607100000000 ] - [ 0.0005614900000000, -0.0000429900000000, -0.0006629800000000 ] - [ 0.0014526600000000, 0.0000000000000000, -0.0004832500000000 ] - [ 0.0006155800000000, 0.0000000000000000, -0.0006258800000000 ] - [ 0.0017564600000000, -0.0000103900000000, -0.0001607100000000 ] - [ 0.0005614900000000, 0.0000429900000000, -0.0006629800000000 ] - [ -0.0011386200000000, 0.0000000000000000, 0.0016824900000000 ] - [ -0.0014021200000000, 0.0000000000000000, -0.0000892600000000 ] - [ -0.0010553300000000, -0.0003775800000000, 0.0009106800000000 ] - [ -0.0011993700000000, 0.0001418500000000, 0.0003196900000000 ] - [ -0.0010553300000000, 0.0003775800000000, 0.0009106800000000 ] - [ -0.0011993700000000, -0.0001418500000000, 0.0003196900000000 ] - [ 0.0005220600000000, -0.0004393100000000, 0.0002703000000000 ] - [ 0.0004433400000000, -0.0000316800000000, 0.0017948400000000 ] - [ 0.0006963200000000, 0.0000000000000000, 0.0004844700000000 ] - [ 0.0009707500000000, 0.0000000000000000, 0.0007831800000000 ] - [ 0.0005220600000000, 0.0004393100000000, 0.0002703000000000 ] - [ 0.0004433400000000, 0.0000316800000000, 0.0017948400000000 ] - [ 0.0086485700000000, 0.0000000000000000, -0.0162210600000000 ] - [ -0.0015147900000000, 0.0000000000000000, -0.0005978600000000 ] - [ 0.0004565000000000, 0.0006609100000000, -0.0004483500000000 ] - [ -0.0014154300000000, -0.0000661300000000, -0.0006200200000000 ] - [ 0.0004565000000000, -0.0006609100000000, -0.0004483500000000 ] - [ -0.0014154300000000, 0.0000661300000000, -0.0006200200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006432200000000, -0.0007459000000000, 0.0008271300000000 ] - [ 0.0004545400000000, 0.0000662300000000, -0.0005772300000000 ] - [ 0.0009572000000000, 0.0000000000000000, -0.0003690100000000 ] - [ 0.0005368200000000, 0.0000000000000000, -0.0005254800000000 ] - [ 0.0006432200000000, 0.0007459000000000, 0.0008271300000000 ] - [ 0.0004545400000000, -0.0000662300000000, -0.0005772300000000 ] - [ -0.0005254100000000, 0.0000000000000000, 0.0006594700000000 ] - [ -0.0009120600000000, 0.0000000000000000, 0.0004148700000000 ] - [ -0.0005548500000000, -0.0001331400000000, 0.0006683900000000 ] - [ -0.0008882700000000, 0.0000403300000000, 0.0004201200000000 ] - [ -0.0005548500000000, 0.0001331400000000, 0.0006683900000000 ] - [ -0.0008882700000000, -0.0000403300000000, 0.0004201200000000 ] - [ 0.0003786300000000, -0.0000936200000000, 0.0003835800000000 ] - [ -0.0021247200000000, 0.0035518100000000, 0.0026652800000000 ] - [ 0.0005424900000000, 0.0000000000000000, 0.0004288000000000 ] - [ 0.0009618500000000, 0.0000000000000000, 0.0004061100000000 ] - [ 0.0003786300000000, 0.0000936200000000, 0.0003835800000000 ] - [ -0.0021247200000000, -0.0035518100000000, 0.0026652800000000 ] - [ -0.0002167500000000, 0.0000000000000000, -0.0004915000000000 ] - [ -0.0010543500000000, 0.0000000000000000, -0.0005162700000000 ] - [ -0.0005431600000000, 0.0002432200000000, -0.0001403500000000 ] - [ -0.0008974700000000, -0.0000144400000000, -0.0004689100000000 ] - [ -0.0005431600000000, -0.0002432200000000, -0.0001403500000000 ] - [ -0.0008974700000000, 0.0000144400000000, -0.0004689100000000 ] - [ -0.0001674000000000, 0.0000000000000000, -0.0008200900000000 ] - [ -0.0009362300000000, 0.0000000000000000, -0.0003832600000000 ] - [ -0.0003523100000000, 0.0000391100000000, -0.0006186200000000 ] - [ -0.0008926900000000, 0.0000039000000000, -0.0004145500000000 ] - [ -0.0003523100000000, -0.0000391100000000, -0.0006186200000000 ] - [ -0.0008926900000000, -0.0000039000000000, -0.0004145500000000 ] - [ 0.0005103500000000, -0.0001011200000000, 0.0007001600000000 ] - [ 0.0006615800000000, 0.0000768500000000, 0.0002589000000000 ] - [ 0.0006369600000000, 0.0000000000000000, 0.0005746500000000 ] - [ 0.0007380600000000, 0.0000000000000000, 0.0003780600000000 ] - [ 0.0005103500000000, 0.0001011200000000, 0.0007001600000000 ] - [ 0.0006615800000000, -0.0000768500000000, 0.0002589000000000 ] - [ -0.0012977300000000, 0.0000000000000000, -0.0004275100000000 ] - [ -0.0010107700000000, 0.0000000000000000, 0.0005974900000000 ] - [ -0.0007441300000000, -0.0002219300000000, 0.0002234600000000 ] - [ -0.0010214200000000, 0.0003515400000000, 0.0006020600000000 ] - [ -0.0007441300000000, 0.0002219300000000, 0.0002234600000000 ] - [ -0.0010214200000000, -0.0003515400000000, 0.0006020600000000 ] - [ 0.0018868400000000, -0.0000071600000000, -0.0004667100000000 ] - [ 0.0004172000000000, -0.0000183900000000, -0.0005382400000000 ] - [ 0.0009382300000000, 0.0000000000000000, -0.0004619200000000 ] - [ 0.0004542200000000, 0.0000000000000000, -0.0005250200000000 ] - [ 0.0018868400000000, 0.0000071600000000, -0.0004667100000000 ] - [ 0.0004172000000000, 0.0000183900000000, -0.0005382400000000 ] - [ 0.0249701400000000, 0.0000000000000000, -0.0152792200000000 ] - [ -0.0004598400000000, 0.0000000000000000, -0.0000100900000000 ] - [ 0.0008050800000000, -0.0001025400000000, -0.0001990400000000 ] - [ -0.0003936600000000, 0.0000033500000000, -0.0000161100000000 ] - [ 0.0008050800000000, 0.0001025400000000, -0.0001990400000000 ] - [ -0.0003936600000000, -0.0000033500000000, -0.0000161100000000 ] - [ 0.0001477200000000, -0.0000797700000000, -0.0001039700000000 ] - [ 0.0000596900000000, -0.0000015200000000, 0.0001443700000000 ] - [ 0.0001390600000000, 0.0000000000000000, -0.0000356000000000 ] - [ 0.0000522700000000, 0.0000000000000000, 0.0001681800000000 ] - [ 0.0001477200000000, 0.0000797700000000, -0.0001039700000000 ] - [ 0.0000596900000000, 0.0000015200000000, 0.0001443700000000 ] - [ -0.0009941100000000, 0.0000000000000000, 0.0007569500000000 ] - [ -0.0009991100000000, 0.0000000000000000, -0.0004973400000000 ] - [ -0.0003633100000000, -0.0002408100000000, 0.0002517400000000 ] - [ -0.0003634500000000, 0.0001884800000000, -0.0001630400000000 ] - [ -0.0003633100000000, 0.0002408100000000, 0.0002517400000000 ] - [ -0.0003634500000000, -0.0001884800000000, -0.0001630400000000 ] - [ 0.0003459900000000, -0.0000047100000000, 0.0000185200000000 ] - [ -0.0000407700000000, -0.0000195300000000, -0.0000464000000000 ] - [ 0.0003311800000000, 0.0000000000000000, 0.0000541800000000 ] - [ -0.0000294200000000, 0.0000000000000000, -0.0000401400000000 ] - [ 0.0003459900000000, 0.0000047100000000, 0.0000185200000000 ] - [ -0.0000407700000000, 0.0000195300000000, -0.0000464000000000 ] - [ 0.0000404100000000, 0.0000000000000000, -0.0008259000000000 ] - [ -0.0002157300000000, 0.0000000000000000, -0.0008431700000000 ] - [ 0.0000290200000000, 0.0000313000000000, -0.0008282900000000 ] - [ -0.0002114700000000, -0.0000174900000000, -0.0008572800000000 ] - [ 0.0000290200000000, -0.0000313000000000, -0.0008282900000000 ] - [ -0.0002114700000000, 0.0000174900000000, -0.0008572800000000 ] - [ -0.0025095900000000, 0.0016117400000000, -0.0002933300000000 ] - [ 0.0005082600000000, 0.0000987100000000, 0.0007391800000000 ] - [ -0.0001835900000000, 0.0000000000000000, 0.0008748400000000 ] - [ 0.0003797100000000, 0.0000000000000000, 0.0007684200000000 ] - [ -0.0025095900000000, -0.0016117400000000, -0.0002933300000000 ] - [ 0.0005082600000000, -0.0000987100000000, 0.0007391800000000 ] - [ -0.0004137100000000, 0.0000000000000000, 0.0008225500000000 ] - [ 0.0001424000000000, 0.0000000000000000, 0.0007612300000000 ] - [ -0.0003318900000000, 0.0000187200000000, 0.0007549300000000 ] - [ 0.0001111400000000, 0.0000034100000000, 0.0007602700000000 ] - [ -0.0003318900000000, -0.0000187200000000, 0.0007549300000000 ] - [ 0.0001111400000000, -0.0000034100000000, 0.0007602700000000 ] - [ -0.0024089100000000, -0.0011962400000000, -0.0012936300000000 ] - [ 0.0006022800000000, -0.0000798700000000, -0.0007657500000000 ] - [ -0.0001158500000000, 0.0000000000000000, -0.0007279300000000 ] - [ 0.0003596200000000, 0.0000000000000000, -0.0007546500000000 ] - [ -0.0024089100000000, 0.0011962400000000, -0.0012936300000000 ] - [ 0.0006022800000000, 0.0000798700000000, -0.0007657500000000 ] - [ 0.0001359600000000, -0.0000794000000000, -0.0010015200000000 ] - [ 0.0013252700000000, -0.0000277400000000, -0.0005015800000000 ] - [ 0.0004363500000000, 0.0000000000000000, -0.0006904300000000 ] - [ 0.0012706600000000, 0.0000000000000000, -0.0005486100000000 ] - [ 0.0001359600000000, 0.0000794000000000, -0.0010015200000000 ] - [ 0.0013252700000000, 0.0000277400000000, -0.0005015800000000 ] - [ -0.0007488900000000, 0.0000000000000000, -0.0004990400000000 ] - [ -0.0004872300000000, 0.0000000000000000, 0.0012653100000000 ] - [ -0.0008330700000000, 0.0004457800000000, 0.0002567600000000 ] - [ -0.0006907300000000, -0.0000717000000000, 0.0008451000000000 ] - [ -0.0008330700000000, -0.0004457800000000, 0.0002567600000000 ] - [ -0.0006907300000000, 0.0000717000000000, 0.0008451000000000 ] - [ 0.0013656300000000, 0.0003663600000000, 0.0008922300000000 ] - [ 0.0014403200000000, -0.0000365100000000, -0.0006302500000000 ] - [ 0.0011917400000000, 0.0000000000000000, 0.0006894400000000 ] - [ 0.0009136300000000, 0.0000000000000000, 0.0003915700000000 ] - [ 0.0013656300000000, -0.0003663600000000, 0.0008922300000000 ] - [ 0.0014403200000000, 0.0000365100000000, -0.0006302500000000 ] - [ -0.0105209200000000, 0.0000000000000000, 0.0153885000000000 ] - [ -0.0003757000000000, 0.0000000000000000, -0.0005772500000000 ] - [ -0.0023524100000000, -0.0005833900000000, -0.0007171000000000 ] - [ -0.0004745200000000, 0.0001360500000000, -0.0005458600000000 ] - [ -0.0023524100000000, 0.0005833900000000, -0.0007171000000000 ] - [ -0.0004745200000000, -0.0001360500000000, -0.0005458600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012790700000000, 0.0002849600000000, -0.0014502900000000 ] - [ 0.0007070200000000, -0.0000417000000000, -0.0004679600000000 ] - [ 0.0007368000000000, 0.0002182400000000, -0.0004435000000000 ] - [ 0.0007365500000000, 0.0000415900000000, -0.0004433000000000 ] - [ 0.0002072000000000, 0.0003220800000000, 0.0005484000000000 ] - [ 0.0007745000000000, -0.0000008500000000, -0.0004260400000000 ] - [ -0.0007365400000000, -0.0002590100000000, 0.0004426100000000 ] - [ -0.0007364800000000, -0.0000831800000000, 0.0004430100000000 ] - [ -0.0007035900000000, 0.0001685700000000, 0.0003619000000000 ] - [ -0.0007481500000000, 0.0000613000000000, 0.0004435900000000 ] - [ -0.0007775500000000, 0.0001280300000000, 0.0005313700000000 ] - [ -0.0007329600000000, 0.0000207800000000, 0.0004505300000000 ] - [ 0.0008168100000000, -0.0000406100000000, 0.0004945700000000 ] - [ -0.0014865700000000, 0.0010712500000000, 0.0019353500000000 ] - [ 0.0007363700000000, 0.0000371300000000, 0.0004431000000000 ] - [ 0.0007354800000000, 0.0004918800000000, 0.0004436000000000 ] - [ 0.0006641900000000, 0.0000000700000000, 0.0003998700000000 ] - [ 0.0029647400000000, 0.0011246000000000, -0.0010345600000000 ] - [ -0.0007373600000000, -0.0005593000000000, -0.0004406600000000 ] - [ -0.0007367200000000, -0.0000819300000000, -0.0004429200000000 ] - [ -0.0008394000000000, 0.0003026300000000, -0.0002685800000000 ] - [ -0.0006783800000000, 0.0000619400000000, -0.0004286900000000 ] - [ -0.0006408200000000, 0.0002629800000000, -0.0006264400000000 ] - [ -0.0008025600000000, 0.0000213900000000, -0.0004648500000000 ] - [ -0.0006961700000000, -0.0004678700000000, -0.0004690500000000 ] - [ -0.0006958400000000, -0.0000681900000000, -0.0004690200000000 ] - [ -0.0006388400000000, 0.0002375300000000, -0.0006662600000000 ] - [ -0.0006852000000000, 0.0000456400000000, -0.0004768500000000 ] - [ -0.0007466000000000, 0.0002126800000000, -0.0002766100000000 ] - [ -0.0007002100000000, 0.0000208600000000, -0.0004650300000000 ] - [ 0.0008160200000000, -0.0000716000000000, 0.0003933200000000 ] - [ 0.0005877900000000, -0.0000741000000000, 0.0003797800000000 ] - [ 0.0006963300000000, 0.0000884400000000, 0.0004688600000000 ] - [ 0.0006958200000000, 0.0001114300000000, 0.0004690400000000 ] - [ 0.0005702300000000, -0.0000467300000000, 0.0005482400000000 ] - [ 0.0007971400000000, -0.0000488500000000, 0.0005619300000000 ] - [ -0.0006972800000000, -0.0004389000000000, 0.0004687200000000 ] - [ -0.0006957800000000, -0.0004461700000000, 0.0004691500000000 ] - [ -0.0004951600000000, 0.0002387000000000, 0.0006587300000000 ] - [ -0.0008814200000000, 0.0002981800000000, 0.0005261000000000 ] - [ -0.0008909000000000, 0.0002145800000000, 0.0002846100000000 ] - [ -0.0005038100000000, 0.0002737400000000, 0.0004161700000000 ] - [ 0.0012280500000000, 0.0012454600000000, 0.0019205500000000 ] - [ 0.0006989800000000, -0.0000302600000000, -0.0004634100000000 ] - [ 0.0006960900000000, 0.0006497700000000, -0.0004682000000000 ] - [ 0.0006961900000000, 0.0000394500000000, -0.0004691800000000 ] - [ 0.0001548000000000, 0.0012847800000000, -0.0028573500000000 ] - [ 0.0006874600000000, -0.0000055000000000, -0.0004785800000000 ] - [ -0.0001802100000000, -0.0177657500000000, 0.0000711900000000 ] - [ -0.0001237600000000, -0.0000693200000000, -0.0000305300000000 ] - [ -0.0002373900000000, 0.0021806300000000, 0.0002070800000000 ] - [ -0.0001342600000000, 0.0000478200000000, -0.0000246600000000 ] - [ -0.0000207400000000, 0.0021160500000000, -0.0002694200000000 ] - [ -0.0001218600000000, 0.0000205500000000, -0.0000413400000000 ] - [ 0.0001986200000000, -0.0000462200000000, 0.0000547800000000 ] - [ 0.0001204800000000, -0.0000422500000000, 0.0000300000000000 ] - [ 0.0001241500000000, 0.0000627400000000, 0.0000306800000000 ] - [ 0.0001242300000000, 0.0000576700000000, 0.0000303100000000 ] - [ 0.0000575300000000, -0.0000188000000000, 0.0000113100000000 ] - [ 0.0001364100000000, -0.0000150300000000, 0.0000360800000000 ] - [ -0.0001239600000000, -0.0003348500000000, 0.0000307000000000 ] - [ -0.0001232900000000, -0.0003349100000000, 0.0000317700000000 ] - [ 0.0000512500000000, 0.0001920600000000, -0.0001250500000000 ] - [ -0.0003799600000000, 0.0001920300000000, -0.0000581800000000 ] - [ -0.0003067800000000, 0.0001646200000000, 0.0001909100000000 ] - [ 0.0001225400000000, 0.0001648400000000, 0.0001256100000000 ] - [ 0.0001232800000000, -0.0000562400000000, 0.0000498300000000 ] - [ 0.0001384400000000, -0.0000102900000000, -0.0000300300000000 ] - [ 0.0001238400000000, 0.0000852500000000, -0.0000309500000000 ] - [ 0.0001241000000000, -0.0000076000000000, -0.0000305800000000 ] - [ 0.0001331100000000, -0.0000288000000000, -0.0001173300000000 ] - [ 0.0001181600000000, 0.0000170900000000, -0.0000366600000000 ] - [ -0.0001049900000000, 0.0000518600000000, -0.0007959100000000 ] - [ -0.0001049300000000, 0.0000803900000000, -0.0007958100000000 ] - [ -0.0001256200000000, -0.0000244500000000, -0.0007921500000000 ] - [ -0.0000712100000000, -0.0000390800000000, -0.0008086400000000 ] - [ -0.0000848300000000, -0.0000274800000000, -0.0008001100000000 ] - [ -0.0001389100000000, -0.0000420400000000, -0.0007833100000000 ] - [ -0.0014675700000000, 0.0023624500000000, -0.0003184400000000 ] - [ 0.0000636300000000, 0.0000401800000000, 0.0008053800000000 ] - [ 0.0001063700000000, -0.0005591400000000, 0.0007969400000000 ] - [ 0.0001047200000000, -0.0000830100000000, 0.0007962100000000 ] - [ 0.0016130000000000, 0.0023147100000000, 0.0018537800000000 ] - [ 0.0001463600000000, 0.0000428600000000, 0.0007874200000000 ] - [ -0.0001046600000000, 0.0003681100000000, 0.0007972700000000 ] - [ -0.0001051100000000, 0.0000305500000000, 0.0007962600000000 ] - [ -0.0001745300000000, -0.0001894600000000, 0.0006130600000000 ] - [ -0.0000836300000000, -0.0000135800000000, 0.0007739800000000 ] - [ -0.0000352700000000, -0.0001933200000000, 0.0009810100000000 ] - [ -0.0001269800000000, -0.0000165400000000, 0.0008188900000000 ] - [ 0.0019494800000000, 0.0023602400000000, -0.0001519400000000 ] - [ 0.0002653600000000, 0.0000691900000000, -0.0007621900000000 ] - [ 0.0001036700000000, -0.0005666800000000, -0.0007967500000000 ] - [ 0.0001050100000000, -0.0001328600000000, -0.0007963000000000 ] - [ -0.0016523900000000, 0.0023114300000000, -0.0014241600000000 ] - [ -0.0000558200000000, 0.0000717000000000, -0.0008307200000000 ] - [ 0.0010571300000000, 0.0001924800000000, -0.0002935100000000 ] - [ 0.0009529800000000, 0.0000272600000000, -0.0005650900000000 ] - [ 0.0009439600000000, -0.0004419300000000, -0.0005864700000000 ] - [ 0.0009439200000000, -0.0001242100000000, -0.0005872400000000 ] - [ 0.0008316700000000, 0.0002625800000000, -0.0008699800000000 ] - [ 0.0009353200000000, 0.0000977200000000, -0.0005997000000000 ] - [ -0.0009443400000000, 0.0005481200000000, 0.0005876800000000 ] - [ -0.0009438100000000, 0.0001133900000000, 0.0005865100000000 ] - [ -0.0011130000000000, -0.0002701100000000, 0.0007569200000000 ] - [ -0.0008160400000000, -0.0000238000000000, 0.0007444100000000 ] - [ -0.0007760800000000, -0.0003410900000000, 0.0004091200000000 ] - [ -0.0010714300000000, -0.0000942700000000, 0.0004208900000000 ] - [ 0.0008319700000000, 0.0001726400000000, 0.0005176800000000 ] - [ 0.0013702800000000, 0.0002748100000000, -0.0001696100000000 ] - [ 0.0009440800000000, -0.0004086200000000, 0.0005871100000000 ] - [ 0.0009437100000000, -0.0005407200000000, 0.0005869800000000 ] - [ 0.0010574000000000, 0.0002415300000000, 0.0006471200000000 ] - [ 0.0005155200000000, 0.0003445900000000, 0.0013368800000000 ] - [ -0.0009111400000000, 0.0010540800000000, -0.0006583900000000 ] - [ -0.0009439500000000, 0.0000596000000000, -0.0005872000000000 ] - [ -0.0004916400000000, -0.0013062000000000, -0.0014324300000000 ] - [ -0.0009673300000000, 0.0000057500000000, -0.0005973900000000 ] - [ -0.0013926300000000, -0.0013815400000000, 0.0002589100000000 ] - [ -0.0009209500000000, -0.0000653200000000, -0.0005682900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004896400000000, -0.0013087500000000, 0.0011144900000000 ] - [ 0.0008181300000000, -0.0000786600000000, -0.0004495200000000 ] - [ 0.0007160200000000, 0.0000000000000000, -0.0005264800000000 ] - [ 0.0007412400000000, 0.0000000000000000, -0.0004654400000000 ] - [ -0.0004896400000000, 0.0013087500000000, 0.0011144900000000 ] - [ 0.0008181300000000, 0.0000786600000000, -0.0004495200000000 ] - [ -0.0008531100000000, 0.0000000000000000, 0.0009642000000000 ] - [ -0.0006805300000000, 0.0000000000000000, 0.0005722400000000 ] - [ -0.0006905400000000, -0.0001954100000000, 0.0009242500000000 ] - [ -0.0006993900000000, -0.0000048800000000, 0.0005711000000000 ] - [ -0.0006905400000000, 0.0001954100000000, 0.0009242500000000 ] - [ -0.0006993900000000, 0.0000048800000000, 0.0005711000000000 ] - [ 0.0008296100000000, -0.0000116500000000, 0.0002580500000000 ] - [ -0.0023999100000000, 0.0030167200000000, 0.0007793500000000 ] - [ 0.0008217600000000, 0.0000000000000000, 0.0002808800000000 ] - [ 0.0008112400000000, 0.0000000000000000, 0.0002252700000000 ] - [ 0.0008296100000000, 0.0000116500000000, 0.0002580500000000 ] - [ -0.0023999100000000, -0.0030167200000000, 0.0007793500000000 ] - [ -0.0005279200000000, 0.0000000000000000, -0.0010434300000000 ] - [ -0.0006087000000000, 0.0000000000000000, -0.0003903500000000 ] - [ -0.0010943400000000, 0.0002304800000000, -0.0000809600000000 ] - [ -0.0006885700000000, 0.0000207400000000, -0.0004100400000000 ] - [ -0.0010943400000000, -0.0002304800000000, -0.0000809600000000 ] - [ -0.0006885700000000, -0.0000207400000000, -0.0004100400000000 ] - [ -0.0008133600000000, 0.0000000000000000, 0.0010612600000000 ] - [ -0.0007875200000000, 0.0000000000000000, -0.0004022700000000 ] - [ -0.0006792200000000, -0.0003332600000000, -0.0001990000000000 ] - [ -0.0007606100000000, -0.0000177200000000, -0.0004179500000000 ] - [ -0.0006792200000000, 0.0003332600000000, -0.0001990000000000 ] - [ -0.0007606100000000, 0.0000177200000000, -0.0004179500000000 ] - [ 0.0003531200000000, -0.0000410800000000, 0.0006978700000000 ] - [ 0.0009342900000000, -0.0001293600000000, 0.0005925200000000 ] - [ 0.0006186800000000, 0.0000000000000000, 0.0005213000000000 ] - [ 0.0007904900000000, 0.0000000000000000, 0.0004805500000000 ] - [ 0.0003531200000000, 0.0000410800000000, 0.0006978700000000 ] - [ 0.0009342900000000, 0.0001293600000000, 0.0005925200000000 ] - [ -0.0001900700000000, 0.0000000000000000, 0.0006265100000000 ] - [ -0.0009523900000000, 0.0000000000000000, 0.0004637700000000 ] - [ -0.0003858400000000, 0.0001621000000000, 0.0004435200000000 ] - [ -0.0009653400000000, 0.0002065500000000, 0.0005132200000000 ] - [ -0.0003858400000000, -0.0001621000000000, 0.0004435200000000 ] - [ -0.0009653400000000, -0.0002065500000000, 0.0005132200000000 ] - [ 0.0021158900000000, 0.0051725100000000, 0.0037666600000000 ] - [ 0.0006191200000000, -0.0000083600000000, -0.0005230500000000 ] - [ 0.0006856800000000, 0.0000000000000000, -0.0006616200000000 ] - [ 0.0006098400000000, 0.0000000000000000, -0.0005210000000000 ] - [ 0.0021158900000000, -0.0051725100000000, 0.0037666600000000 ] - [ 0.0006191200000000, 0.0000083600000000, -0.0005230500000000 ] - [ 0.0154863600000000, 0.0000000000000000, -0.0518383700000000 ] - [ -0.0001446500000000, 0.0000000000000000, -0.0001905700000000 ] - [ 0.0000391600000000, -0.0002259400000000, -0.0012231600000000 ] - [ -0.0001452700000000, 0.0000078800000000, -0.0001733600000000 ] - [ 0.0000391600000000, 0.0002259400000000, -0.0012231600000000 ] - [ -0.0001452700000000, -0.0000078800000000, -0.0001733600000000 ] - [ 0.0002660100000000, 0.0000053600000000, 0.0003501900000000 ] - [ 0.0000171300000000, -0.0000197700000000, 0.0002969800000000 ] - [ 0.0001907500000000, 0.0000000000000000, 0.0002690500000000 ] - [ -0.0000140400000000, 0.0000000000000000, 0.0002968800000000 ] - [ 0.0002660100000000, -0.0000053600000000, 0.0003501900000000 ] - [ 0.0000171300000000, 0.0000197700000000, 0.0002969800000000 ] - [ -0.0006518800000000, 0.0000000000000000, -0.0001895000000000 ] - [ 0.0006050200000000, 0.0000000000000000, -0.0001910700000000 ] - [ -0.0003245300000000, -0.0000758200000000, -0.0002858900000000 ] - [ 0.0000905900000000, -0.0001411600000000, -0.0002871700000000 ] - [ -0.0003245300000000, 0.0000758200000000, -0.0002858900000000 ] - [ 0.0000905900000000, 0.0001411600000000, -0.0002871700000000 ] - [ 0.0001800400000000, -0.0000996700000000, 0.0006584000000000 ] - [ 0.0001151100000000, -0.0000196900000000, 0.0001048400000000 ] - [ 0.0002086400000000, 0.0000000000000000, 0.0004486800000000 ] - [ 0.0001143700000000, 0.0000000000000000, 0.0000976700000000 ] - [ 0.0001800400000000, 0.0000996700000000, 0.0006584000000000 ] - [ 0.0001151100000000, 0.0000196900000000, 0.0001048400000000 ] - [ -0.0000610100000000, 0.0000000000000000, -0.0010582400000000 ] - [ -0.0002768600000000, 0.0000000000000000, -0.0012599700000000 ] - [ -0.0000771500000000, 0.0000163600000000, -0.0010113300000000 ] - [ -0.0001875000000000, 0.0000397900000000, -0.0011348800000000 ] - [ -0.0000771500000000, -0.0000163600000000, -0.0010113300000000 ] - [ -0.0001875000000000, -0.0000397900000000, -0.0011348800000000 ] - [ 0.0004627700000000, -0.0003094900000000, 0.0021185200000000 ] - [ 0.0002751400000000, 0.0000510900000000, 0.0009103500000000 ] - [ 0.0000304400000000, 0.0000000000000000, 0.0010724400000000 ] - [ 0.0002218700000000, 0.0000000000000000, 0.0008927100000000 ] - [ 0.0004627700000000, 0.0003094900000000, 0.0021185200000000 ] - [ 0.0002751400000000, -0.0000510900000000, 0.0009103500000000 ] - [ -0.0003164200000000, 0.0000000000000000, -0.0001306200000000 ] - [ -0.0000051700000000, 0.0000000000000000, 0.0006651800000000 ] - [ -0.0002706400000000, -0.0002865000000000, 0.0001006600000000 ] - [ 0.0000005700000000, 0.0000064400000000, 0.0006735400000000 ] - [ -0.0002706400000000, 0.0002865000000000, 0.0001006600000000 ] - [ 0.0000005700000000, -0.0000064400000000, 0.0006735400000000 ] - [ 0.0011882800000000, 0.0010783400000000, 0.0006745600000000 ] - [ 0.0002462800000000, 0.0000584100000000, -0.0004726200000000 ] - [ 0.0000470200000000, 0.0000000000000000, -0.0004256400000000 ] - [ 0.0001491600000000, 0.0000000000000000, -0.0005618200000000 ] - [ 0.0011882800000000, -0.0010783400000000, 0.0006745600000000 ] - [ 0.0002462800000000, -0.0000584100000000, -0.0004726200000000 ] - [ 0.0008669700000000, 0.0005048800000000, -0.0018295500000000 ] - [ 0.0009726300000000, 0.0000009000000000, -0.0007406900000000 ] - [ 0.0009358600000000, 0.0000000000000000, -0.0010218600000000 ] - [ 0.0009858500000000, 0.0000000000000000, -0.0007101300000000 ] - [ 0.0008669700000000, -0.0005048800000000, -0.0018295500000000 ] - [ 0.0009726300000000, -0.0000009000000000, -0.0007406900000000 ] - [ 0.0001148400000000, 0.0000000000000000, -0.0000273100000000 ] - [ -0.0013205600000000, 0.0000000000000000, 0.0003945700000000 ] - [ -0.0002708700000000, 0.0007559400000000, 0.0004371800000000 ] - [ -0.0011273100000000, 0.0001890900000000, 0.0006302900000000 ] - [ -0.0002708700000000, -0.0007559400000000, 0.0004371800000000 ] - [ -0.0011273100000000, -0.0001890900000000, 0.0006302900000000 ] - [ 0.0005247600000000, -0.0001957900000000, 0.0004433400000000 ] - [ 0.0015830500000000, -0.0000384200000000, -0.0001724700000000 ] - [ 0.0006821400000000, 0.0000000000000000, 0.0004255400000000 ] - [ 0.0012166200000000, 0.0000000000000000, 0.0005167400000000 ] - [ 0.0005247600000000, 0.0001957900000000, 0.0004433400000000 ] - [ 0.0015830500000000, 0.0000384200000000, -0.0001724700000000 ] - [ -0.0170126400000000, 0.0000000000000000, 0.0363919200000000 ] - [ -0.0009347300000000, 0.0000000000000000, -0.0004029500000000 ] - [ -0.0006422200000000, -0.0014578400000000, 0.0004704100000000 ] - [ -0.0009159200000000, 0.0000422400000000, -0.0004429900000000 ] - [ -0.0006422200000000, 0.0014578400000000, 0.0004704100000000 ] - [ -0.0009159200000000, -0.0000422400000000, -0.0004429900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0019910200000000, 0.0012908800000000, -0.0020274200000000 ] - [ 0.0006625600000000, 0.0000380200000000, -0.0004441900000000 ] - [ 0.0007564800000000, 0.0000000000000000, -0.0003575400000000 ] - [ 0.0007312600000000, 0.0000000000000000, -0.0004209400000000 ] - [ 0.0019910200000000, -0.0012908800000000, -0.0020274200000000 ] - [ 0.0006625600000000, -0.0000380200000000, -0.0004441900000000 ] - [ -0.0006185400000000, 0.0000000000000000, -0.0000800000000000 ] - [ -0.0007926800000000, 0.0000000000000000, 0.0003131500000000 ] - [ -0.0007909700000000, 0.0002373700000000, -0.0000329300000000 ] - [ -0.0007819900000000, 0.0000454600000000, 0.0003223700000000 ] - [ -0.0007909700000000, -0.0002373700000000, -0.0000329300000000 ] - [ -0.0007819900000000, -0.0000454600000000, 0.0003223700000000 ] - [ 0.0006501800000000, -0.0000290800000000, 0.0006352700000000 ] - [ 0.0038600500000000, -0.0030395500000000, 0.0001069300000000 ] - [ 0.0006506300000000, 0.0000000000000000, 0.0006046300000000 ] - [ 0.0006615600000000, 0.0000000000000000, 0.0006594500000000 ] - [ 0.0006501800000000, 0.0000290800000000, 0.0006352700000000 ] - [ 0.0038600500000000, 0.0030395500000000, 0.0001069300000000 ] - [ -0.0009269000000000, 0.0000000000000000, 0.0001305500000000 ] - [ -0.0008642200000000, 0.0000000000000000, -0.0004958900000000 ] - [ -0.0003884000000000, -0.0001913000000000, -0.0008136200000000 ] - [ -0.0007921000000000, 0.0000196900000000, -0.0004838200000000 ] - [ -0.0003884000000000, 0.0001913000000000, -0.0008136200000000 ] - [ -0.0007921000000000, -0.0000196900000000, -0.0004838200000000 ] - [ -0.0005810700000000, 0.0000000000000000, -0.0020174500000000 ] - [ -0.0006044500000000, 0.0000000000000000, -0.0005356600000000 ] - [ -0.0007073400000000, 0.0003597400000000, -0.0007428700000000 ] - [ -0.0006253400000000, 0.0000425200000000, -0.0005237100000000 ] - [ -0.0007073400000000, -0.0003597400000000, -0.0007428700000000 ] - [ -0.0006253400000000, -0.0000425200000000, -0.0005237100000000 ] - [ 0.0010351700000000, 0.0000154800000000, 0.0002433400000000 ] - [ 0.0004500800000000, 0.0001048100000000, 0.0003493500000000 ] - [ 0.0007737800000000, 0.0000000000000000, 0.0004172300000000 ] - [ 0.0006008700000000, 0.0000000000000000, 0.0004576500000000 ] - [ 0.0010351700000000, -0.0000154800000000, 0.0002433400000000 ] - [ 0.0004500800000000, -0.0001048100000000, 0.0003493500000000 ] - [ -0.0012040000000000, 0.0000000000000000, 0.0003085500000000 ] - [ -0.0004375700000000, 0.0000000000000000, 0.0004753300000000 ] - [ -0.0010002200000000, -0.0001380400000000, 0.0004967600000000 ] - [ -0.0004200700000000, -0.0001825700000000, 0.0004290100000000 ] - [ -0.0010002200000000, 0.0001380400000000, 0.0004967600000000 ] - [ -0.0004200700000000, 0.0001825700000000, 0.0004290100000000 ] - [ -0.0007056300000000, -0.0051286800000000, -0.0046531400000000 ] - [ 0.0007671200000000, -0.0000165500000000, -0.0004190200000000 ] - [ 0.0007054900000000, 0.0000000000000000, -0.0002784500000000 ] - [ 0.0007824000000000, 0.0000000000000000, -0.0004173500000000 ] - [ -0.0007056300000000, 0.0051286800000000, -0.0046531400000000 ] - [ 0.0007671200000000, 0.0000165500000000, -0.0004190200000000 ] - [ -0.0147480200000000, 0.0000000000000000, 0.0501569100000000 ] - [ -0.0001036400000000, 0.0000000000000000, 0.0001296300000000 ] - [ -0.0002940200000000, 0.0002449800000000, 0.0011563800000000 ] - [ -0.0001114200000000, 0.0000193100000000, 0.0001073100000000 ] - [ -0.0002940200000000, -0.0002449800000000, 0.0011563800000000 ] - [ -0.0001114200000000, -0.0000193100000000, 0.0001073100000000 ] - [ -0.0000088600000000, -0.0000328600000000, -0.0002848900000000 ] - [ 0.0002402900000000, -0.0000083200000000, -0.0002318400000000 ] - [ 0.0000581800000000, 0.0000000000000000, -0.0002087100000000 ] - [ 0.0002618100000000, 0.0000000000000000, -0.0002363500000000 ] - [ -0.0000088600000000, 0.0000328600000000, -0.0002848900000000 ] - [ 0.0002402900000000, 0.0000083200000000, -0.0002318400000000 ] - [ 0.0004019400000000, 0.0000000000000000, 0.0002566100000000 ] - [ -0.0008536900000000, 0.0000000000000000, 0.0002552000000000 ] - [ 0.0000683900000000, 0.0001026900000000, 0.0003561700000000 ] - [ -0.0003483400000000, 0.0001692200000000, 0.0003550800000000 ] - [ 0.0000683900000000, -0.0001026900000000, 0.0003561700000000 ] - [ -0.0003483400000000, -0.0001692200000000, 0.0003550800000000 ] - [ 0.0000750700000000, 0.0000726800000000, -0.0007278800000000 ] - [ 0.0001414100000000, -0.0000077000000000, -0.0001720300000000 ] - [ 0.0000380200000000, 0.0000000000000000, -0.0005110800000000 ] - [ 0.0001336500000000, 0.0000000000000000, -0.0001594000000000 ] - [ 0.0000750700000000, -0.0000726800000000, -0.0007278800000000 ] - [ 0.0001414100000000, 0.0000077000000000, -0.0001720300000000 ] - [ -0.0001499600000000, 0.0000000000000000, -0.0005332500000000 ] - [ 0.0000683600000000, 0.0000000000000000, -0.0003281100000000 ] - [ -0.0001341200000000, -0.0000135000000000, -0.0005808300000000 ] - [ -0.0000220700000000, -0.0000368600000000, -0.0004567100000000 ] - [ -0.0001341200000000, 0.0000135000000000, -0.0005808300000000 ] - [ -0.0000220700000000, 0.0000368600000000, -0.0004567100000000 ] - [ -0.0002898600000000, 0.0003438600000000, -0.0005515400000000 ] - [ -0.0000648700000000, -0.0000535600000000, 0.0006817300000000 ] - [ 0.0001782600000000, 0.0000000000000000, 0.0005173300000000 ] - [ -0.0000122500000000, 0.0000000000000000, 0.0006993100000000 ] - [ -0.0002898600000000, -0.0003438600000000, -0.0005515400000000 ] - [ -0.0000648700000000, 0.0000535600000000, 0.0006817300000000 ] - [ 0.0001069700000000, 0.0000000000000000, 0.0017242200000000 ] - [ -0.0002056300000000, 0.0000000000000000, 0.0009277100000000 ] - [ 0.0000599300000000, 0.0002883600000000, 0.0014920700000000 ] - [ -0.0002116000000000, -0.0000033200000000, 0.0009195300000000 ] - [ 0.0000599300000000, -0.0002883600000000, 0.0014920700000000 ] - [ -0.0002116000000000, 0.0000033200000000, 0.0009195300000000 ] - [ -0.0009751800000000, -0.0010779700000000, -0.0022770500000000 ] - [ -0.0000363900000000, -0.0000608900000000, -0.0011210300000000 ] - [ 0.0001643600000000, 0.0000000000000000, -0.0011669000000000 ] - [ 0.0000605800000000, 0.0000000000000000, -0.0010312800000000 ] - [ -0.0009751800000000, 0.0010779700000000, -0.0022770500000000 ] - [ -0.0000363900000000, 0.0000608900000000, -0.0011210300000000 ] - [ 0.0010199800000000, -0.0005798400000000, 0.0006696100000000 ] - [ 0.0009154400000000, -0.0000714700000000, -0.0004239900000000 ] - [ 0.0009517800000000, 0.0000000000000000, -0.0001525300000000 ] - [ 0.0009018500000000, 0.0000000000000000, -0.0004643000000000 ] - [ 0.0010199800000000, 0.0005798400000000, 0.0006696100000000 ] - [ 0.0009154400000000, 0.0000714700000000, -0.0004239900000000 ] - [ -0.0020100400000000, 0.0000000000000000, 0.0011999500000000 ] - [ -0.0005657600000000, 0.0000000000000000, 0.0007789400000000 ] - [ -0.0016229500000000, -0.0006901300000000, 0.0007265100000000 ] - [ -0.0007597700000000, -0.0001190900000000, 0.0005344400000000 ] - [ -0.0016229500000000, 0.0006901300000000, 0.0007265100000000 ] - [ -0.0007597700000000, 0.0001190900000000, 0.0005344400000000 ] - [ 0.0013635700000000, 0.0001268900000000, 0.0007237100000000 ] - [ 0.0002998300000000, -0.0000265900000000, 0.0013392800000000 ] - [ 0.0012051900000000, 0.0000000000000000, 0.0007498900000000 ] - [ 0.0006705500000000, 0.0000000000000000, 0.0006590000000000 ] - [ 0.0013635700000000, -0.0001268900000000, 0.0007237100000000 ] - [ 0.0002998300000000, 0.0000265900000000, 0.0013392800000000 ] - [ 0.0141783900000000, 0.0000000000000000, -0.0359068700000000 ] - [ -0.0009528100000000, 0.0000000000000000, -0.0007711600000000 ] - [ -0.0012419200000000, 0.0015295600000000, -0.0016276500000000 ] - [ -0.0009722400000000, 0.0000293200000000, -0.0007226800000000 ] - [ -0.0012419200000000, -0.0015295600000000, -0.0016276500000000 ] - [ -0.0009722400000000, -0.0000293200000000, -0.0007226800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007405300000000, 0.0002474100000000, -0.0000935200000000 ] - [ 0.0003942600000000, -0.0001927700000000, -0.0007090500000000 ] - [ 0.0007784500000000, 0.0000000000000000, -0.0003244400000000 ] - [ 0.0006035900000000, 0.0000000000000000, -0.0006183300000000 ] - [ 0.0007405300000000, -0.0002474100000000, -0.0000935200000000 ] - [ 0.0003942600000000, 0.0001927700000000, -0.0007090500000000 ] - [ -0.0016858100000000, 0.0000000000000000, 0.0014402000000000 ] - [ -0.0015884800000000, 0.0000000000000000, 0.0000384000000000 ] - [ -0.0008268200000000, 0.0002984200000000, 0.0005976100000000 ] - [ -0.0011259400000000, -0.0003226600000000, 0.0001990700000000 ] - [ -0.0008268200000000, -0.0002984200000000, 0.0005976100000000 ] - [ -0.0011259400000000, 0.0003226600000000, 0.0001990700000000 ] - [ 0.0010374900000000, -0.0001282300000000, 0.0005373400000000 ] - [ 0.0005292700000000, -0.0000172500000000, 0.0004487600000000 ] - [ 0.0009813100000000, 0.0000000000000000, 0.0004268600000000 ] - [ 0.0005520000000000, 0.0000000000000000, 0.0004465700000000 ] - [ 0.0010374900000000, 0.0001282300000000, 0.0005373400000000 ] - [ 0.0005292700000000, 0.0000172500000000, 0.0004487600000000 ] - [ -0.0010308600000000, 0.0000000000000000, -0.0004290700000000 ] - [ 0.0003735700000000, 0.0000000000000000, -0.0008364900000000 ] - [ -0.0009933600000000, 0.0000221700000000, -0.0004239800000000 ] - [ -0.0001540900000000, 0.0001035800000000, -0.0004368300000000 ] - [ -0.0009933600000000, -0.0000221700000000, -0.0004239800000000 ] - [ -0.0001540900000000, -0.0001035800000000, -0.0004368300000000 ] - [ -0.0013499100000000, 0.0000000000000000, -0.0001083600000000 ] - [ -0.0000458500000000, 0.0000000000000000, -0.0003980400000000 ] - [ -0.0009420800000000, 0.0000886400000000, -0.0003635700000000 ] - [ -0.0003557000000000, -0.0004714200000000, -0.0008927900000000 ] - [ -0.0009420800000000, -0.0000886400000000, -0.0003635700000000 ] - [ -0.0003557000000000, 0.0004714200000000, -0.0008927900000000 ] - [ 0.0013099600000000, -0.0001873900000000, 0.0001118800000000 ] - [ 0.0003103900000000, -0.0000623400000000, 0.0005088200000000 ] - [ 0.0010287800000000, 0.0000000000000000, 0.0004033500000000 ] - [ 0.0003992800000000, 0.0000000000000000, 0.0004845900000000 ] - [ 0.0013099600000000, 0.0001873900000000, 0.0001118800000000 ] - [ 0.0003103900000000, 0.0000623400000000, 0.0005088200000000 ] - [ -0.0004854800000000, 0.0000000000000000, 0.0000694500000000 ] - [ -0.0008623900000000, 0.0000000000000000, 0.0005150900000000 ] - [ -0.0006121600000000, 0.0003164000000000, 0.0001917500000000 ] - [ -0.0008219600000000, -0.0000160000000000, 0.0005041900000000 ] - [ -0.0006121600000000, -0.0003164000000000, 0.0001917500000000 ] - [ -0.0008219600000000, 0.0000160000000000, 0.0005041900000000 ] - [ 0.0004826700000000, 0.0000324000000000, -0.0006263400000000 ] - [ 0.0008245100000000, -0.0001170000000000, -0.0002421100000000 ] - [ 0.0005447600000000, 0.0000000000000000, -0.0005432400000000 ] - [ 0.0008367400000000, 0.0000000000000000, -0.0003854600000000 ] - [ 0.0004826700000000, -0.0000324000000000, -0.0006263400000000 ] - [ 0.0008245100000000, 0.0001170000000000, -0.0002421100000000 ] - [ -0.0002699900000000, 0.0000000000000000, 0.0000134100000000 ] - [ -0.0000134500000000, 0.0000000000000000, -0.0002034000000000 ] - [ -0.0002627400000000, 0.0000341900000000, -0.0000051000000000 ] - [ -0.0000218300000000, -0.0000198700000000, -0.0001160900000000 ] - [ -0.0002627400000000, -0.0000341900000000, -0.0000051000000000 ] - [ -0.0000218300000000, 0.0000198700000000, -0.0001160900000000 ] - [ 0.0026927600000000, -0.0015219400000000, 0.0003825000000000 ] - [ -0.0002762200000000, -0.0000552900000000, 0.0002038200000000 ] - [ 0.0004118800000000, 0.0000000000000000, -0.0000432200000000 ] - [ -0.0001514000000000, 0.0000000000000000, 0.0001479200000000 ] - [ 0.0026927600000000, 0.0015219400000000, 0.0003825000000000 ] - [ -0.0002762200000000, 0.0000552900000000, 0.0002038200000000 ] - [ 0.0001861900000000, 0.0000000000000000, 0.0002435800000000 ] - [ -0.0003721000000000, 0.0000000000000000, -0.0000694400000000 ] - [ 0.0000993800000000, 0.0000837900000000, 0.0001998400000000 ] - [ -0.0003452000000000, -0.0000078200000000, -0.0000726900000000 ] - [ 0.0000993800000000, -0.0000837900000000, 0.0001998400000000 ] - [ -0.0003452000000000, 0.0000078200000000, -0.0000726900000000 ] - [ -0.0003688900000000, 0.0001459800000000, -0.0001740200000000 ] - [ 0.0027615500000000, 0.0018417800000000, -0.0011315700000000 ] - [ -0.0001317100000000, 0.0000000000000000, -0.0000747100000000 ] - [ 0.0003472000000000, 0.0000000000000000, 0.0000277000000000 ] - [ -0.0003688900000000, -0.0001459800000000, -0.0001740200000000 ] - [ 0.0027615500000000, -0.0018417800000000, -0.0011315700000000 ] - [ -0.0133436800000000, 0.0000000000000000, -0.0011858800000000 ] - [ 0.0004183800000000, 0.0000000000000000, -0.0008171300000000 ] - [ -0.0015375500000000, 0.0000072200000000, -0.0008670200000000 ] - [ 0.0002922500000000, -0.0000153500000000, -0.0008314500000000 ] - [ -0.0015375500000000, -0.0000072200000000, -0.0008670200000000 ] - [ 0.0002922500000000, 0.0000153500000000, -0.0008314500000000 ] - [ 0.0004025600000000, -0.0000373200000000, 0.0007324800000000 ] - [ -0.0004260100000000, 0.0001955100000000, 0.0010529700000000 ] - [ 0.0003523000000000, 0.0000000000000000, 0.0007671900000000 ] - [ -0.0002194300000000, 0.0000000000000000, 0.0009587200000000 ] - [ 0.0004025600000000, 0.0000373200000000, 0.0007324800000000 ] - [ -0.0004260100000000, -0.0001955100000000, 0.0010529700000000 ] - [ 0.0008598900000000, 0.0000000000000000, 0.0014033100000000 ] - [ 0.0008654800000000, 0.0000000000000000, -0.0000563200000000 ] - [ 0.0002390200000000, -0.0002735400000000, 0.0009427000000000 ] - [ 0.0002385800000000, 0.0003410300000000, 0.0003663300000000 ] - [ 0.0002390200000000, 0.0002735400000000, 0.0009427000000000 ] - [ 0.0002385800000000, -0.0003410300000000, 0.0003663300000000 ] - [ 0.0000835000000000, -0.0000330800000000, -0.0008130700000000 ] - [ 0.0002040800000000, 0.0000205600000000, -0.0007067100000000 ] - [ 0.0000992300000000, 0.0000000000000000, -0.0007773200000000 ] - [ 0.0001654300000000, 0.0000000000000000, -0.0007238700000000 ] - [ 0.0000835000000000, 0.0000330800000000, -0.0008130700000000 ] - [ 0.0002040800000000, -0.0000205600000000, -0.0007067100000000 ] - [ 0.0019703000000000, -0.0010132000000000, -0.0009738900000000 ] - [ 0.0026149000000000, 0.0013198900000000, 0.0011833800000000 ] - [ 0.0013587500000000, 0.0000000000000000, -0.0007183800000000 ] - [ 0.0009575500000000, 0.0000000000000000, -0.0004056500000000 ] - [ 0.0019703000000000, 0.0010132000000000, -0.0009738900000000 ] - [ 0.0026149000000000, -0.0013198900000000, 0.0011833800000000 ] - [ -0.0010426900000000, 0.0000000000000000, -0.0016535800000000 ] - [ -0.0001657800000000, 0.0000000000000000, 0.0010556700000000 ] - [ -0.0010750700000000, -0.0004501300000000, 0.0002797100000000 ] - [ -0.0004085200000000, 0.0001559900000000, 0.0008181800000000 ] - [ -0.0010750700000000, 0.0004501300000000, 0.0002797100000000 ] - [ -0.0004085200000000, -0.0001559900000000, 0.0008181800000000 ] - [ -0.0007264600000000, 0.0000906300000000, 0.0020337400000000 ] - [ 0.0013829000000000, -0.0000235200000000, 0.0003884300000000 ] - [ 0.0002763000000000, 0.0000000000000000, 0.0007160600000000 ] - [ 0.0013193200000000, 0.0000000000000000, 0.0004617100000000 ] - [ -0.0007264600000000, -0.0000906300000000, 0.0020337400000000 ] - [ 0.0013829000000000, 0.0000235200000000, 0.0003884300000000 ] - [ -0.0005509500000000, 0.0000000000000000, -0.0005858800000000 ] - [ -0.0012087600000000, 0.0000000000000000, -0.0007950600000000 ] - [ -0.0005902400000000, -0.0000132000000000, -0.0005840800000000 ] - [ -0.0013388600000000, 0.0001537400000000, -0.0005528900000000 ] - [ -0.0005902400000000, 0.0000132000000000, -0.0005840800000000 ] - [ -0.0013388600000000, -0.0001537400000000, -0.0005528900000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007367800000000, -0.0002903900000000, -0.0008024200000000 ] - [ 0.0010868700000000, 0.0001519600000000, -0.0001852000000000 ] - [ 0.0006932300000000, 0.0000000000000000, -0.0005614400000000 ] - [ 0.0008691000000000, 0.0000000000000000, -0.0002672900000000 ] - [ 0.0007367800000000, 0.0002903900000000, -0.0008024200000000 ] - [ 0.0010868700000000, -0.0001519600000000, -0.0001852000000000 ] - [ 0.0001964100000000, 0.0000000000000000, -0.0005585200000000 ] - [ 0.0001142500000000, 0.0000000000000000, 0.0008448800000000 ] - [ -0.0006561100000000, -0.0002591600000000, 0.0002945300000000 ] - [ -0.0003547300000000, 0.0003623500000000, 0.0006946600000000 ] - [ -0.0006561100000000, 0.0002591600000000, 0.0002945300000000 ] - [ -0.0003547300000000, -0.0003623500000000, 0.0006946600000000 ] - [ 0.0004430600000000, 0.0000890400000000, 0.0003550200000000 ] - [ 0.0009512300000000, -0.0000234500000000, 0.0004445100000000 ] - [ 0.0004913800000000, 0.0000000000000000, 0.0004584600000000 ] - [ 0.0009199900000000, 0.0000000000000000, 0.0004383300000000 ] - [ 0.0004430600000000, -0.0000890400000000, 0.0003550200000000 ] - [ 0.0009512300000000, 0.0000234500000000, 0.0004445100000000 ] - [ -0.0004414500000000, 0.0000000000000000, -0.0004554900000000 ] - [ -0.0018468100000000, 0.0000000000000000, -0.0000545600000000 ] - [ -0.0004876600000000, 0.0000182300000000, -0.0004690700000000 ] - [ -0.0013261600000000, -0.0000629800000000, -0.0004559600000000 ] - [ -0.0004876600000000, -0.0000182300000000, -0.0004690700000000 ] - [ -0.0013261600000000, 0.0000629800000000, -0.0004559600000000 ] - [ -0.0000406200000000, 0.0000000000000000, -0.0008313900000000 ] - [ -0.0013190800000000, 0.0000000000000000, -0.0005051800000000 ] - [ -0.0004449100000000, -0.0000643500000000, -0.0005780900000000 ] - [ -0.0010293700000000, 0.0004947700000000, -0.0000501600000000 ] - [ -0.0004449100000000, 0.0000643500000000, -0.0005780900000000 ] - [ -0.0010293700000000, -0.0004947700000000, -0.0000501600000000 ] - [ 0.0000729900000000, 0.0001684700000000, 0.0008388400000000 ] - [ 0.0010760300000000, 0.0000367100000000, 0.0004323800000000 ] - [ 0.0003641900000000, 0.0000000000000000, 0.0005342600000000 ] - [ 0.0009934700000000, 0.0000000000000000, 0.0004530300000000 ] - [ 0.0000729900000000, -0.0001684700000000, 0.0008388400000000 ] - [ 0.0010760300000000, -0.0000367100000000, 0.0004323800000000 ] - [ -0.0009082500000000, 0.0000000000000000, 0.0008689100000000 ] - [ -0.0005302400000000, 0.0000000000000000, 0.0004235000000000 ] - [ -0.0007743100000000, -0.0002914900000000, 0.0007499100000000 ] - [ -0.0005642100000000, 0.0000407700000000, 0.0004379300000000 ] - [ -0.0007743100000000, 0.0002914900000000, 0.0007499100000000 ] - [ -0.0005642100000000, -0.0000407700000000, 0.0004379300000000 ] - [ 0.0009033500000000, -0.0000576500000000, -0.0003154400000000 ] - [ 0.0005635500000000, 0.0000932000000000, -0.0006988700000000 ] - [ 0.0008474100000000, 0.0000000000000000, -0.0003951300000000 ] - [ 0.0005562800000000, 0.0000000000000000, -0.0005526700000000 ] - [ 0.0009033500000000, 0.0000576500000000, -0.0003154400000000 ] - [ 0.0005635500000000, -0.0000932000000000, -0.0006988700000000 ] - [ 0.0000221400000000, 0.0000000000000000, -0.0000755300000000 ] - [ -0.0002336900000000, 0.0000000000000000, 0.0001413300000000 ] - [ 0.0000060300000000, -0.0000070400000000, -0.0000619500000000 ] - [ -0.0002338600000000, 0.0000472700000000, 0.0000490100000000 ] - [ 0.0000060300000000, 0.0000070400000000, -0.0000619500000000 ] - [ -0.0002338600000000, -0.0000472700000000, 0.0000490100000000 ] - [ -0.0024888300000000, 0.0015589900000000, -0.0003699400000000 ] - [ 0.0005321800000000, 0.0000277500000000, -0.0001361900000000 ] - [ -0.0001641300000000, 0.0000000000000000, 0.0001049000000000 ] - [ 0.0003992600000000, 0.0000000000000000, -0.0000858700000000 ] - [ -0.0024888300000000, -0.0015589900000000, -0.0003699400000000 ] - [ 0.0005321800000000, -0.0000277500000000, -0.0001361900000000 ] - [ -0.0004343800000000, 0.0000000000000000, -0.0001797400000000 ] - [ 0.0001242700000000, 0.0000000000000000, 0.0001308600000000 ] - [ -0.0003558000000000, -0.0000557400000000, -0.0001307600000000 ] - [ 0.0000888700000000, 0.0000350100000000, 0.0001394000000000 ] - [ -0.0003558000000000, 0.0000557400000000, -0.0001307600000000 ] - [ 0.0000888700000000, -0.0000350100000000, 0.0001394000000000 ] - [ 0.0006263700000000, -0.0001746600000000, 0.0001083600000000 ] - [ -0.0023833700000000, -0.0017606500000000, 0.0010328200000000 ] - [ 0.0003787500000000, 0.0000000000000000, 0.0000133300000000 ] - [ -0.0000983500000000, 0.0000000000000000, -0.0000891200000000 ] - [ 0.0006263700000000, 0.0001746600000000, 0.0001083600000000 ] - [ -0.0023833700000000, 0.0017606500000000, 0.0010328200000000 ] - [ 0.0129643400000000, 0.0000000000000000, -0.0003021800000000 ] - [ -0.0006287500000000, 0.0000000000000000, -0.0007756800000000 ] - [ 0.0013252300000000, -0.0000138200000000, -0.0007247800000000 ] - [ -0.0005026400000000, 0.0000186700000000, -0.0007614500000000 ] - [ 0.0013252300000000, 0.0000138200000000, -0.0007247800000000 ] - [ -0.0005026400000000, -0.0000186700000000, -0.0007614500000000 ] - [ -0.0001918700000000, 0.0000347300000000, 0.0008608200000000 ] - [ 0.0006344400000000, -0.0001981000000000, 0.0005397000000000 ] - [ -0.0001418800000000, 0.0000000000000000, 0.0008253900000000 ] - [ 0.0004283600000000, 0.0000000000000000, 0.0006341000000000 ] - [ -0.0001918700000000, -0.0000347300000000, 0.0008608200000000 ] - [ 0.0006344400000000, 0.0001981000000000, 0.0005397000000000 ] - [ -0.0010744300000000, 0.0000000000000000, 0.0001830700000000 ] - [ -0.0010690600000000, 0.0000000000000000, 0.0016428700000000 ] - [ -0.0004479600000000, 0.0002764600000000, 0.0006494100000000 ] - [ -0.0004486900000000, -0.0003375200000000, 0.0012255200000000 ] - [ -0.0004479600000000, -0.0002764600000000, 0.0006494100000000 ] - [ -0.0004486900000000, 0.0003375200000000, 0.0012255200000000 ] - [ 0.0001279100000000, 0.0000302600000000, -0.0007795200000000 ] - [ 0.0000057700000000, -0.0000233400000000, -0.0008855600000000 ] - [ 0.0001116500000000, 0.0000000000000000, -0.0008151100000000 ] - [ 0.0000440500000000, 0.0000000000000000, -0.0008681500000000 ] - [ 0.0001279100000000, -0.0000302600000000, -0.0007795200000000 ] - [ 0.0000057700000000, 0.0000233400000000, -0.0008855600000000 ] - [ -0.0000858300000000, 0.0009510000000000, -0.0001879900000000 ] - [ -0.0007200600000000, -0.0013825600000000, -0.0023400900000000 ] - [ 0.0005300800000000, 0.0000000000000000, -0.0004559500000000 ] - [ 0.0009295700000000, 0.0000000000000000, -0.0007688300000000 ] - [ -0.0000858300000000, -0.0009510000000000, -0.0001879900000000 ] - [ -0.0007200600000000, 0.0013825600000000, -0.0023400900000000 ] - [ -0.0008319200000000, 0.0000000000000000, 0.0028388000000000 ] - [ -0.0017214800000000, 0.0000000000000000, 0.0001209300000000 ] - [ -0.0008062300000000, 0.0005157800000000, 0.0008841100000000 ] - [ -0.0014799400000000, -0.0000849100000000, 0.0003475000000000 ] - [ -0.0008062300000000, -0.0005157800000000, 0.0008841100000000 ] - [ -0.0014799400000000, 0.0000849100000000, 0.0003475000000000 ] - [ 0.0026173200000000, -0.0001636600000000, -0.0008665500000000 ] - [ 0.0005050700000000, -0.0000464800000000, 0.0007757700000000 ] - [ 0.0016110500000000, 0.0000000000000000, 0.0004582200000000 ] - [ 0.0005681000000000, 0.0000000000000000, 0.0007122700000000 ] - [ 0.0026173200000000, 0.0001636600000000, -0.0008665500000000 ] - [ 0.0005050700000000, 0.0000464800000000, 0.0007757700000000 ] - [ -0.0013360500000000, 0.0000000000000000, -0.0005887600000000 ] - [ -0.0006829500000000, 0.0000000000000000, -0.0003750600000000 ] - [ -0.0012972700000000, 0.0000838500000000, -0.0005808000000000 ] - [ -0.0005501300000000, -0.0000832900000000, -0.0006123100000000 ] - [ -0.0012972700000000, -0.0000838500000000, -0.0005808000000000 ] - [ -0.0005501300000000, 0.0000832900000000, -0.0006123100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011891100000000, 0.0001202700000000, -0.0005521000000000 ] - [ 0.0007219300000000, 0.0000942200000000, -0.0004519000000000 ] - [ 0.0007366400000000, -0.0002406400000000, -0.0004429100000000 ] - [ 0.0007358700000000, -0.0002090100000000, -0.0004428100000000 ] - [ 0.0002921000000000, 0.0001604300000000, -0.0003410200000000 ] - [ 0.0007596000000000, 0.0001339000000000, -0.0004414600000000 ] - [ -0.0007371200000000, 0.0006053100000000, 0.0004439800000000 ] - [ -0.0007361100000000, 0.0005494400000000, 0.0004423400000000 ] - [ -0.0003838700000000, -0.0002053400000000, 0.0003837000000000 ] - [ -0.0010424900000000, -0.0002610000000000, 0.0002699600000000 ] - [ -0.0010955500000000, -0.0002464400000000, 0.0005087800000000 ] - [ -0.0004388400000000, -0.0003022100000000, 0.0006237600000000 ] - [ 0.0007376300000000, 0.0001413900000000, 0.0004219700000000 ] - [ 0.0007687100000000, 0.0000157400000000, 0.0004527000000000 ] - [ 0.0007361800000000, -0.0002856600000000, 0.0004430200000000 ] - [ 0.0007361800000000, -0.0000720500000000, 0.0004424500000000 ] - [ 0.0007424400000000, 0.0001797400000000, 0.0004703400000000 ] - [ 0.0007121000000000, 0.0000563300000000, 0.0004405000000000 ] - [ -0.0007360400000000, 0.0000176000000000, -0.0004426100000000 ] - [ -0.0007375400000000, 0.0006554900000000, -0.0004405900000000 ] - [ -0.0007318500000000, 0.0000116000000000, -0.0004278800000000 ] - [ -0.0008903800000000, -0.0003395100000000, 0.0000033600000000 ] - [ -0.0007489500000000, -0.0000291300000000, -0.0004653900000000 ] - [ -0.0005906800000000, -0.0003807100000000, -0.0008931700000000 ] - [ -0.0006969700000000, 0.0000715400000000, -0.0004685400000000 ] - [ -0.0006964400000000, 0.0011220900000000, -0.0004707800000000 ] - [ -0.0006066900000000, -0.0000316600000000, -0.0005111900000000 ] - [ -0.0008712800000000, -0.0004602900000000, -0.0007193500000000 ] - [ -0.0007792900000000, -0.0000567600000000, -0.0004307200000000 ] - [ -0.0005168900000000, -0.0004859000000000, -0.0002236500000000 ] - [ 0.0009629700000000, 0.0017413900000000, 0.0011647000000000 ] - [ 0.0006786900000000, 0.0000606700000000, 0.0004705700000000 ] - [ 0.0006974600000000, -0.0008268700000000, 0.0004672100000000 ] - [ 0.0006963300000000, -0.0001487900000000, 0.0004688900000000 ] - [ 0.0004011900000000, 0.0017184100000000, -0.0001607100000000 ] - [ 0.0007077700000000, 0.0000853400000000, 0.0004709800000000 ] - [ -0.0006970400000000, 0.0006937300000000, 0.0004692400000000 ] - [ -0.0006964200000000, 0.0000378100000000, 0.0004690900000000 ] - [ -0.0005904800000000, -0.0003457100000000, 0.0007495000000000 ] - [ -0.0007111400000000, -0.0000061300000000, 0.0004872600000000 ] - [ -0.0007955300000000, -0.0003712200000000, 0.0001928000000000 ] - [ -0.0006753300000000, -0.0000312100000000, 0.0004547700000000 ] - [ 0.0007716300000000, 0.0000600100000000, -0.0003913100000000 ] - [ 0.0006910500000000, 0.0001265400000000, -0.0003592600000000 ] - [ 0.0006964900000000, -0.0001451700000000, -0.0004690900000000 ] - [ 0.0006960800000000, -0.0002594500000000, -0.0004690900000000 ] - [ 0.0006150400000000, 0.0000848400000000, -0.0005506900000000 ] - [ 0.0006962700000000, 0.0001493800000000, -0.0005825400000000 ] - [ -0.0001239800000000, 0.0000275600000000, -0.0000308100000000 ] - [ -0.0001239000000000, 0.0000560500000000, -0.0000305900000000 ] - [ -0.0000939700000000, -0.0000001400000000, -0.0000458000000000 ] - [ -0.0001429700000000, -0.0000142800000000, -0.0000692700000000 ] - [ -0.0001621800000000, -0.0000274000000000, -0.0000211700000000 ] - [ -0.0001134200000000, -0.0000419100000000, 0.0000022900000000 ] - [ -0.0014805400000000, 0.0023658600000000, -0.0003192800000000 ] - [ 0.0000318900000000, 0.0000401500000000, 0.0000885400000000 ] - [ 0.0001253400000000, -0.0005832700000000, 0.0000324300000000 ] - [ 0.0001238500000000, -0.0001073900000000, 0.0000308600000000 ] - [ 0.0016674500000000, 0.0023358300000000, 0.0003292200000000 ] - [ 0.0002245200000000, 0.0000672100000000, -0.0000215800000000 ] - [ -0.0001240100000000, 0.0003437800000000, 0.0000299700000000 ] - [ -0.0001238100000000, 0.0000061200000000, 0.0000308800000000 ] - [ -0.0001075000000000, -0.0001650500000000, -0.0002562600000000 ] - [ -0.0001218400000000, 0.0000110600000000, 0.0000357400000000 ] - [ -0.0001485300000000, -0.0001931200000000, 0.0003238300000000 ] - [ -0.0001343200000000, -0.0000164300000000, 0.0000311800000000 ] - [ 0.0002103400000000, 0.0000693900000000, -0.0000959700000000 ] - [ 0.0014245500000000, 0.0023635300000000, -0.0011241400000000 ] - [ 0.0001240400000000, -0.0001573100000000, -0.0000305900000000 ] - [ 0.0001219000000000, -0.0005905600000000, -0.0000306600000000 ] - [ 0.0000457700000000, 0.0000962300000000, 0.0000288100000000 ] - [ -0.0010788300000000, 0.0023323900000000, 0.0010376500000000 ] - [ -0.0001043400000000, -0.0180736300000000, -0.0007834400000000 ] - [ -0.0001049900000000, -0.0000724100000000, -0.0007961600000000 ] - [ -0.0001155200000000, 0.0033415200000000, -0.0007482500000000 ] - [ -0.0000879800000000, 0.0000374200000000, -0.0008017800000000 ] - [ -0.0000947700000000, 0.0033022500000000, -0.0008443100000000 ] - [ -0.0001224000000000, 0.0000346900000000, -0.0007909900000000 ] - [ 0.0000693500000000, -0.0000220300000000, 0.0008128900000000 ] - [ 0.0003024700000000, -0.0001187700000000, 0.0010521700000000 ] - [ 0.0001049900000000, 0.0000409900000000, 0.0007961800000000 ] - [ 0.0001050100000000, 0.0002291800000000, 0.0007966100000000 ] - [ 0.0001410500000000, -0.0000189600000000, 0.0007797100000000 ] - [ -0.0000914700000000, -0.0001148300000000, 0.0005405400000000 ] - [ -0.0001044000000000, -0.0006563100000000, 0.0007966800000000 ] - [ -0.0001058300000000, -0.0006563500000000, 0.0007962200000000 ] - [ -0.0004443800000000, 0.0003196300000000, 0.0007205400000000 ] - [ 0.0001702800000000, 0.0003196000000000, 0.0005758200000000 ] - [ 0.0002337000000000, 0.0003173600000000, 0.0008716900000000 ] - [ -0.0003800900000000, 0.0003174200000000, 0.0010166900000000 ] - [ 0.0000737600000000, -0.0000822000000000, -0.0007732700000000 ] - [ 0.0001272600000000, -0.0000189900000000, -0.0007989100000000 ] - [ 0.0001050000000000, 0.0001622900000000, -0.0007961400000000 ] - [ 0.0001050200000000, 0.0000346400000000, -0.0007961000000000 ] - [ 0.0001367200000000, -0.0000792400000000, -0.0008193400000000 ] - [ 0.0000829100000000, -0.0000160000000000, -0.0007936700000000 ] - [ 0.0007463700000000, -0.0002811100000000, -0.0006011400000000 ] - [ 0.0021203100000000, -0.0003355600000000, 0.0010693100000000 ] - [ 0.0009431500000000, 0.0004325700000000, -0.0005872000000000 ] - [ 0.0009453100000000, 0.0007705400000000, -0.0005868900000000 ] - [ 0.0011425100000000, -0.0002073000000000, -0.0005642700000000 ] - [ -0.0002310100000000, -0.0002591000000000, -0.0022324300000000 ] - [ -0.0009440700000000, -0.0024651500000000, 0.0005839800000000 ] - [ -0.0009442400000000, -0.0002042200000000, 0.0005871400000000 ] - [ -0.0015943200000000, 0.0012731900000000, 0.0010456300000000 ] - [ -0.0008345100000000, 0.0001361300000000, 0.0007375700000000 ] - [ -0.0002936000000000, 0.0012055100000000, 0.0001214100000000 ] - [ -0.0010536600000000, 0.0000664000000000, 0.0004276800000000 ] - [ 0.0014626000000000, -0.0003445800000000, -0.0013023700000000 ] - [ 0.0009713000000000, -0.0000413600000000, 0.0005156500000000 ] - [ 0.0009434700000000, 0.0007553300000000, 0.0005857900000000 ] - [ 0.0009438300000000, 0.0000126900000000, 0.0005871600000000 ] - [ 0.0004270300000000, -0.0002691100000000, 0.0024651800000000 ] - [ 0.0009166800000000, 0.0000291600000000, 0.0006493600000000 ] - [ -0.0009439900000000, -0.0002117200000000, -0.0005871600000000 ] - [ -0.0009453900000000, -0.0003005500000000, -0.0005848700000000 ] - [ -0.0009861400000000, 0.0001409700000000, -0.0005914500000000 ] - [ -0.0007980000000000, 0.0001990600000000, -0.0008491700000000 ] - [ -0.0009023800000000, 0.0000706200000000, -0.0005732400000000 ] - [ -0.0010889800000000, 0.0001296500000000, -0.0003174500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012548500000000, -0.0000959200000000, -0.0006055000000000 ] - [ 0.0003705100000000, -0.0001792500000000, -0.0006510200000000 ] - [ 0.0008161500000000, 0.0000000000000000, -0.0004405200000000 ] - [ 0.0006124500000000, 0.0000000000000000, -0.0005380700000000 ] - [ 0.0012548500000000, 0.0000959200000000, -0.0006055000000000 ] - [ 0.0003705100000000, 0.0001792500000000, -0.0006510200000000 ] - [ -0.0000082800000000, 0.0000000000000000, 0.0009515700000000 ] - [ -0.0009943600000000, 0.0000000000000000, 0.0007743200000000 ] - [ -0.0003896400000000, -0.0001343100000000, 0.0009384500000000 ] - [ -0.0006847900000000, 0.0000716400000000, 0.0006350800000000 ] - [ -0.0003896400000000, 0.0001343100000000, 0.0009384500000000 ] - [ -0.0006847900000000, -0.0000716400000000, 0.0006350800000000 ] - [ 0.0007866600000000, 0.0004198500000000, -0.0002959500000000 ] - [ 0.0007384200000000, -0.0000212700000000, 0.0003566300000000 ] - [ 0.0007923200000000, 0.0000000000000000, 0.0001098700000000 ] - [ 0.0007537600000000, 0.0000000000000000, 0.0003608700000000 ] - [ 0.0007866600000000, -0.0004198500000000, -0.0002959500000000 ] - [ 0.0007384200000000, 0.0000212700000000, 0.0003566300000000 ] - [ -0.0007769200000000, 0.0000000000000000, -0.0003933800000000 ] - [ -0.0013300100000000, 0.0000000000000000, 0.0003610400000000 ] - [ -0.0007751000000000, 0.0000263000000000, -0.0003966300000000 ] - [ -0.0005685600000000, 0.0004612500000000, -0.0006146100000000 ] - [ -0.0007751000000000, -0.0000263000000000, -0.0003966300000000 ] - [ -0.0005685600000000, -0.0004612500000000, -0.0006146100000000 ] - [ -0.0005042300000000, 0.0000000000000000, -0.0004882100000000 ] - [ -0.0009246400000000, 0.0000000000000000, 0.0011910300000000 ] - [ -0.0006128000000000, -0.0000374800000000, -0.0004369300000000 ] - [ -0.0009962200000000, -0.0002692300000000, -0.0002466600000000 ] - [ -0.0006128000000000, 0.0000374800000000, -0.0004369300000000 ] - [ -0.0009962200000000, 0.0002692300000000, -0.0002466600000000 ] - [ 0.0008647000000000, 0.0009059200000000, 0.0021082600000000 ] - [ 0.0006759200000000, -0.0000431600000000, 0.0004965100000000 ] - [ 0.0006742800000000, 0.0000000000000000, 0.0005944800000000 ] - [ 0.0007197700000000, 0.0000000000000000, 0.0004843600000000 ] - [ 0.0008647000000000, -0.0009059200000000, 0.0021082600000000 ] - [ 0.0006759200000000, 0.0000431600000000, 0.0004965100000000 ] - [ -0.0012465900000000, 0.0000000000000000, -0.0002406800000000 ] - [ -0.0005967600000000, 0.0000000000000000, 0.0004684200000000 ] - [ -0.0008433500000000, 0.0002902200000000, 0.0001800000000000 ] - [ -0.0006011100000000, 0.0000393000000000, 0.0004781800000000 ] - [ -0.0008433500000000, -0.0002902200000000, 0.0001800000000000 ] - [ -0.0006011100000000, -0.0000393000000000, 0.0004781800000000 ] - [ 0.0004807800000000, 0.0000362600000000, -0.0006408600000000 ] - [ 0.0010615400000000, 0.0003756900000000, -0.0006124600000000 ] - [ 0.0005584000000000, 0.0000000000000000, -0.0005791400000000 ] - [ 0.0008235800000000, 0.0000000000000000, -0.0005371300000000 ] - [ 0.0004807800000000, -0.0000362600000000, -0.0006408600000000 ] - [ 0.0010615400000000, -0.0003756900000000, -0.0006124600000000 ] - [ -0.0000934000000000, 0.0000000000000000, -0.0002938600000000 ] - [ -0.0000768800000000, 0.0000000000000000, -0.0004971300000000 ] - [ -0.0000957800000000, 0.0000097100000000, -0.0002489900000000 ] - [ -0.0000671000000000, 0.0000263500000000, -0.0003724500000000 ] - [ -0.0000957800000000, -0.0000097100000000, -0.0002489900000000 ] - [ -0.0000671000000000, -0.0000263500000000, -0.0003724500000000 ] - [ 0.0011676300000000, -0.0010784900000000, 0.0013533100000000 ] - [ 0.0001861500000000, -0.0000047700000000, 0.0001472500000000 ] - [ 0.0000446500000000, 0.0000000000000000, 0.0003074900000000 ] - [ 0.0001519100000000, 0.0000000000000000, 0.0001269100000000 ] - [ 0.0011676300000000, 0.0010784900000000, 0.0013533100000000 ] - [ 0.0001861500000000, 0.0000047700000000, 0.0001472500000000 ] - [ -0.0000987400000000, 0.0000000000000000, -0.0008975700000000 ] - [ -0.0001589400000000, 0.0000000000000000, -0.0001006500000000 ] - [ -0.0001709700000000, -0.0001704000000000, -0.0006618700000000 ] - [ -0.0001643300000000, -0.0000087000000000, -0.0000895400000000 ] - [ -0.0001709700000000, 0.0001704000000000, -0.0006618700000000 ] - [ -0.0001643300000000, 0.0000087000000000, -0.0000895400000000 ] - [ 0.0001590200000000, -0.0000481100000000, 0.0002905500000000 ] - [ -0.0003805900000000, -0.0006504100000000, 0.0014463900000000 ] - [ 0.0001656300000000, 0.0000000000000000, 0.0002038600000000 ] - [ 0.0001926600000000, 0.0000000000000000, 0.0003401300000000 ] - [ 0.0001590200000000, 0.0000481100000000, 0.0002905500000000 ] - [ -0.0003805900000000, 0.0006504100000000, 0.0014463900000000 ] - [ -0.0005053700000000, 0.0000000000000000, -0.0147991000000000 ] - [ -0.0001259100000000, 0.0000000000000000, -0.0009317900000000 ] - [ -0.0001755100000000, -0.0000513600000000, -0.0020146000000000 ] - [ -0.0001404300000000, 0.0000070200000000, -0.0009046200000000 ] - [ -0.0001755100000000, 0.0000513600000000, -0.0020146000000000 ] - [ -0.0001404300000000, -0.0000070200000000, -0.0009046200000000 ] - [ 0.0000409000000000, 0.0000149500000000, 0.0009238100000000 ] - [ 0.0003625700000000, 0.0002549700000000, 0.0016065500000000 ] - [ 0.0000758300000000, 0.0000000000000000, 0.0008954000000000 ] - [ 0.0002676900000000, 0.0000000000000000, 0.0010948800000000 ] - [ 0.0000409000000000, -0.0000149500000000, 0.0009238100000000 ] - [ 0.0003625700000000, -0.0002549700000000, 0.0016065500000000 ] - [ 0.0007447000000000, 0.0000000000000000, 0.0005996300000000 ] - [ -0.0007149900000000, 0.0000000000000000, 0.0006009800000000 ] - [ 0.0003249400000000, -0.0002191100000000, 0.0006419800000000 ] - [ -0.0002524000000000, -0.0000745300000000, 0.0006431600000000 ] - [ 0.0003249400000000, 0.0002191100000000, 0.0006419800000000 ] - [ -0.0002524000000000, 0.0000745300000000, 0.0006431600000000 ] - [ 0.0001214200000000, -0.0000242600000000, -0.0002732000000000 ] - [ 0.0000160100000000, 0.0000010900000000, -0.0005852800000000 ] - [ 0.0000858500000000, 0.0000000000000000, -0.0004251800000000 ] - [ 0.0000329600000000, 0.0000000000000000, -0.0006548000000000 ] - [ 0.0001214200000000, 0.0000242600000000, -0.0002732000000000 ] - [ 0.0000160100000000, -0.0000010900000000, -0.0005852800000000 ] - [ 0.0004612600000000, 0.0002545200000000, -0.0008821300000000 ] - [ 0.0020781000000000, 0.0011702300000000, -0.0017842800000000 ] - [ 0.0007251900000000, 0.0000000000000000, -0.0007494700000000 ] - [ 0.0012400800000000, 0.0000000000000000, -0.0010302900000000 ] - [ 0.0004612600000000, -0.0002545200000000, -0.0008821300000000 ] - [ 0.0020781000000000, -0.0011702300000000, -0.0017842800000000 ] - [ -0.0032900500000000, 0.0000000000000000, 0.0027326600000000 ] - [ -0.0007062000000000, 0.0000000000000000, 0.0006263900000000 ] - [ -0.0020233400000000, 0.0013336300000000, 0.0011524800000000 ] - [ -0.0008333100000000, 0.0001592900000000, 0.0005425800000000 ] - [ -0.0020233400000000, -0.0013336300000000, 0.0011524800000000 ] - [ -0.0008333100000000, -0.0001592900000000, 0.0005425800000000 ] - [ 0.0016074600000000, -0.0016506500000000, 0.0025118600000000 ] - [ 0.0008706900000000, -0.0000550600000000, 0.0005445500000000 ] - [ 0.0010927600000000, 0.0000000000000000, 0.0007283500000000 ] - [ 0.0008808800000000, 0.0000000000000000, 0.0005458500000000 ] - [ 0.0016074600000000, 0.0016506500000000, 0.0025118600000000 ] - [ 0.0008706900000000, 0.0000550600000000, 0.0005445500000000 ] - [ -0.0007876800000000, 0.0000000000000000, -0.0003491700000000 ] - [ -0.0021731200000000, 0.0000000000000000, 0.0014529400000000 ] - [ -0.0008190500000000, -0.0000145900000000, -0.0003766400000000 ] - [ -0.0012043300000000, -0.0002534400000000, -0.0001060200000000 ] - [ -0.0008190500000000, 0.0000145900000000, -0.0003766400000000 ] - [ -0.0012043300000000, 0.0002534400000000, -0.0001060200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002273700000000, 0.0000549200000000, -0.0002870700000000 ] - [ 0.0011091200000000, 0.0001381900000000, -0.0002424600000000 ] - [ 0.0006569100000000, 0.0000000000000000, -0.0004444000000000 ] - [ 0.0008598600000000, 0.0000000000000000, -0.0003467000000000 ] - [ 0.0002273700000000, -0.0000549200000000, -0.0002870700000000 ] - [ 0.0011091200000000, -0.0001381900000000, -0.0002424600000000 ] - [ -0.0014649600000000, 0.0000000000000000, -0.0000617000000000 ] - [ -0.0004781500000000, 0.0000000000000000, 0.0001141800000000 ] - [ -0.0010898100000000, 0.0001745400000000, -0.0000440400000000 ] - [ -0.0007947900000000, -0.0000300400000000, 0.0002600800000000 ] - [ -0.0010898100000000, -0.0001745400000000, -0.0000440400000000 ] - [ -0.0007947900000000, 0.0000300400000000, 0.0002600800000000 ] - [ 0.0006929200000000, -0.0004619100000000, 0.0011906500000000 ] - [ 0.0007424300000000, -0.0000194100000000, 0.0005364100000000 ] - [ 0.0006800000000000, 0.0000000000000000, 0.0007750600000000 ] - [ 0.0007185400000000, 0.0000000000000000, 0.0005238100000000 ] - [ 0.0006929200000000, 0.0004619100000000, 0.0011906500000000 ] - [ 0.0007424300000000, 0.0000194100000000, 0.0005364100000000 ] - [ -0.0006951700000000, 0.0000000000000000, -0.0004920900000000 ] - [ -0.0000947800000000, 0.0000000000000000, -0.0013884800000000 ] - [ -0.0007056400000000, 0.0000143800000000, -0.0004969800000000 ] - [ -0.0009119400000000, -0.0004225600000000, -0.0002795300000000 ] - [ -0.0007056400000000, -0.0000143800000000, -0.0004969800000000 ] - [ -0.0009119400000000, 0.0004225600000000, -0.0002795300000000 ] - [ -0.0008892100000000, 0.0000000000000000, -0.0004488600000000 ] - [ -0.0004208600000000, 0.0000000000000000, -0.0020589800000000 ] - [ -0.0007732600000000, 0.0000622300000000, -0.0005045800000000 ] - [ -0.0003915700000000, 0.0002933800000000, -0.0006929000000000 ] - [ -0.0007732600000000, -0.0000622300000000, -0.0005045800000000 ] - [ -0.0003915700000000, -0.0002933800000000, -0.0006929000000000 ] - [ 0.0004888800000000, -0.0008541200000000, -0.0010835100000000 ] - [ 0.0007105900000000, 0.0000183600000000, 0.0004454300000000 ] - [ 0.0007181800000000, 0.0000000000000000, 0.0003441100000000 ] - [ 0.0006732400000000, 0.0000000000000000, 0.0004537400000000 ] - [ 0.0004888800000000, 0.0008541200000000, -0.0010835100000000 ] - [ 0.0007105900000000, -0.0000183600000000, 0.0004454300000000 ] - [ -0.0001432400000000, 0.0000000000000000, 0.0011799400000000 ] - [ -0.0007963700000000, 0.0000000000000000, 0.0004692800000000 ] - [ -0.0005427500000000, -0.0002652700000000, 0.0007605600000000 ] - [ -0.0007854400000000, -0.0000144400000000, 0.0004634900000000 ] - [ -0.0005427500000000, 0.0002652700000000, 0.0007605600000000 ] - [ -0.0007854400000000, 0.0000144400000000, 0.0004634900000000 ] - [ 0.0009058800000000, -0.0000616200000000, -0.0003015800000000 ] - [ 0.0003231500000000, -0.0004023400000000, -0.0003299200000000 ] - [ 0.0008343300000000, 0.0000000000000000, -0.0003594900000000 ] - [ 0.0005685400000000, 0.0000000000000000, -0.0004019000000000 ] - [ 0.0009058800000000, 0.0000616200000000, -0.0003015800000000 ] - [ 0.0003231500000000, 0.0004023400000000, -0.0003299200000000 ] - [ -0.0001539700000000, 0.0000000000000000, 0.0002320200000000 ] - [ -0.0001717000000000, 0.0000000000000000, 0.0004353500000000 ] - [ -0.0001601700000000, 0.0000173800000000, 0.0001819500000000 ] - [ -0.0001897400000000, 0.0000005500000000, 0.0003060000000000 ] - [ -0.0001601700000000, -0.0000173800000000, 0.0001819500000000 ] - [ -0.0001897400000000, -0.0000005500000000, 0.0003060000000000 ] - [ -0.0009539800000000, 0.0010938500000000, -0.0013158200000000 ] - [ 0.0000709600000000, -0.0000223900000000, -0.0000809700000000 ] - [ 0.0002034900000000, 0.0000000000000000, -0.0002468100000000 ] - [ 0.0000964800000000, 0.0000000000000000, -0.0000658900000000 ] - [ -0.0009539800000000, -0.0010938500000000, -0.0013158200000000 ] - [ 0.0000709600000000, 0.0000223900000000, -0.0000809700000000 ] - [ -0.0001482300000000, 0.0000000000000000, 0.0009574900000000 ] - [ -0.0000890900000000, 0.0000000000000000, 0.0001626000000000 ] - [ -0.0000851500000000, 0.0001974100000000, 0.0007298500000000 ] - [ -0.0000920600000000, 0.0000359200000000, 0.0001566700000000 ] - [ -0.0000851500000000, -0.0001974100000000, 0.0007298500000000 ] - [ -0.0000920600000000, -0.0000359200000000, 0.0001566700000000 ] - [ 0.0000972000000000, 0.0000208900000000, -0.0003574300000000 ] - [ 0.0006403300000000, 0.0006222500000000, -0.0015048400000000 ] - [ 0.0000822400000000, 0.0000000000000000, -0.0002650500000000 ] - [ 0.0000555400000000, 0.0000000000000000, -0.0004011200000000 ] - [ 0.0000972000000000, -0.0000208900000000, -0.0003574300000000 ] - [ 0.0006403300000000, -0.0006222500000000, -0.0015048400000000 ] - [ 0.0003779700000000, 0.0000000000000000, 0.0131598200000000 ] - [ -0.0000843900000000, 0.0000000000000000, -0.0006606600000000 ] - [ -0.0000331800000000, 0.0000443400000000, 0.0004205800000000 ] - [ -0.0000703000000000, -0.0000041800000000, -0.0006881600000000 ] - [ -0.0000331800000000, -0.0000443400000000, 0.0004205800000000 ] - [ -0.0000703000000000, 0.0000041800000000, -0.0006881600000000 ] - [ 0.0001692700000000, -0.0000178400000000, 0.0006686800000000 ] - [ -0.0001511500000000, -0.0002562800000000, -0.0000127200000000 ] - [ 0.0001340300000000, 0.0000000000000000, 0.0006967200000000 ] - [ -0.0000573500000000, 0.0000000000000000, 0.0004971200000000 ] - [ 0.0001692700000000, 0.0000178400000000, 0.0006686800000000 ] - [ -0.0001511500000000, 0.0002562800000000, -0.0000127200000000 ] - [ -0.0009547400000000, 0.0000000000000000, 0.0009938500000000 ] - [ 0.0005052500000000, 0.0000000000000000, 0.0009951300000000 ] - [ -0.0005344500000000, 0.0002214200000000, 0.0009505900000000 ] - [ 0.0000408500000000, 0.0000763300000000, 0.0009516700000000 ] - [ -0.0005344500000000, -0.0002214200000000, 0.0009505900000000 ] - [ 0.0000408500000000, -0.0000763300000000, 0.0009516700000000 ] - [ 0.0000881600000000, 0.0000221800000000, -0.0013193700000000 ] - [ 0.0001949000000000, -0.0000037900000000, -0.0010073500000000 ] - [ 0.0001239300000000, 0.0000000000000000, -0.0011668800000000 ] - [ 0.0001772700000000, 0.0000000000000000, -0.0009374500000000 ] - [ 0.0000881600000000, -0.0000221800000000, -0.0013193700000000 ] - [ 0.0001949000000000, 0.0000037900000000, -0.0010073500000000 ] - [ 0.0014270800000000, -0.0003267100000000, -0.0002843100000000 ] - [ -0.0001889200000000, -0.0012371200000000, 0.0006065000000000 ] - [ 0.0011618800000000, 0.0000000000000000, -0.0004256500000000 ] - [ 0.0006486100000000, 0.0000000000000000, -0.0001471100000000 ] - [ 0.0014270800000000, 0.0003267100000000, -0.0002843100000000 ] - [ -0.0001889200000000, 0.0012371200000000, 0.0006065000000000 ] - [ 0.0013814600000000, 0.0000000000000000, -0.0015442000000000 ] - [ -0.0011815700000000, 0.0000000000000000, 0.0005464600000000 ] - [ 0.0001339000000000, -0.0012610000000000, 0.0000146400000000 ] - [ -0.0010551200000000, -0.0000884000000000, 0.0006209700000000 ] - [ 0.0001339000000000, 0.0012610000000000, 0.0000146400000000 ] - [ -0.0010551200000000, 0.0000884000000000, 0.0006209700000000 ] - [ 0.0002694500000000, 0.0015946800000000, -0.0013515200000000 ] - [ 0.0010171000000000, -0.0000152300000000, 0.0006213700000000 ] - [ 0.0007933300000000, 0.0000000000000000, 0.0004469600000000 ] - [ 0.0010064500000000, 0.0000000000000000, 0.0006293500000000 ] - [ 0.0002694500000000, -0.0015946800000000, -0.0013515200000000 ] - [ 0.0010171000000000, 0.0000152300000000, 0.0006213700000000 ] - [ -0.0011004200000000, 0.0000000000000000, -0.0008246100000000 ] - [ 0.0002902100000000, 0.0000000000000000, -0.0026338600000000 ] - [ -0.0010693600000000, 0.0000852100000000, -0.0007877000000000 ] - [ -0.0006825000000000, 0.0003259600000000, -0.0010588700000000 ] - [ -0.0010693600000000, -0.0000852100000000, -0.0007877000000000 ] - [ -0.0006825000000000, -0.0003259600000000, -0.0010588700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0055857100000000, 0.0000000000000000, 0.0080561700000000 ] - [ -0.0000879400000000, 0.0000000000000000, -0.0004193700000000 ] - [ 0.0022183400000000, -0.0008511400000000, -0.0008249000000000 ] - [ 0.0001710500000000, -0.0000179000000000, -0.0004804400000000 ] - [ 0.0022183400000000, 0.0008511400000000, -0.0008249000000000 ] - [ 0.0001710500000000, 0.0000179000000000, -0.0004804400000000 ] - [ 0.0079956900000000, -0.0042408300000000, -0.0034892200000000 ] - [ -0.0014974900000000, -0.0001348400000000, 0.0002529400000000 ] - [ 0.0079956900000000, 0.0042408300000000, -0.0034892200000000 ] - [ -0.0014974900000000, 0.0001348400000000, 0.0002529400000000 ] - [ -0.0000408800000000, 0.0000000000000000, 0.0005200400000000 ] - [ -0.0013587800000000, 0.0000000000000000, 0.0002590400000000 ] - [ 0.0005017400000000, 0.0000000000000000, 0.0003473200000000 ] - [ 0.0008961200000000, 0.0000000000000000, 0.0004508800000000 ] - [ 0.0005337200000000, -0.0000834300000000, 0.0003912800000000 ] - [ 0.0009202500000000, 0.0000189900000000, 0.0004233500000000 ] - [ 0.0005337200000000, 0.0000834300000000, 0.0003912800000000 ] - [ 0.0009202500000000, -0.0000189900000000, 0.0004233500000000 ] - [ -0.0007970600000000, -0.0002753000000000, -0.0009127000000000 ] - [ -0.0010534600000000, 0.0000280200000000, -0.0002854800000000 ] - [ -0.0007970600000000, 0.0002753000000000, -0.0009127000000000 ] - [ -0.0010534600000000, -0.0000280200000000, -0.0002854800000000 ] - [ -0.0006269100000000, 0.0000000000000000, -0.0005412800000000 ] - [ -0.0010273900000000, 0.0000000000000000, -0.0003353100000000 ] - [ 0.0084297000000000, 0.0050539800000000, -0.0050263000000000 ] - [ -0.0013813800000000, 0.0000802000000000, -0.0003147100000000 ] - [ 0.0084297000000000, -0.0050539800000000, -0.0050263000000000 ] - [ -0.0013813800000000, -0.0000802000000000, -0.0003147100000000 ] - [ -0.0000023500000000, 0.0000000000000000, -0.0005765200000000 ] - [ -0.0012370800000000, 0.0000000000000000, -0.0003589200000000 ] - [ -0.0008894800000000, 0.0000000000000000, 0.0003960400000000 ] - [ -0.0008694900000000, 0.0000000000000000, 0.0012292200000000 ] - [ 0.0002045000000000, -0.0008990700000000, 0.0002257600000000 ] - [ -0.0000268300000000, 0.0004732900000000, 0.0006403200000000 ] - [ 0.0002045000000000, 0.0008990700000000, 0.0002257600000000 ] - [ -0.0000268300000000, -0.0004732900000000, 0.0006403200000000 ] - [ -0.0005267700000000, 0.0000745300000000, 0.0005781900000000 ] - [ -0.0009194300000000, -0.0000695600000000, 0.0003513500000000 ] - [ -0.0005267700000000, -0.0000745300000000, 0.0005781900000000 ] - [ -0.0009194300000000, 0.0000695600000000, 0.0003513500000000 ] - [ -0.0005249000000000, 0.0000000000000000, 0.0006394000000000 ] - [ -0.0008266100000000, 0.0000000000000000, 0.0004079000000000 ] - [ 0.0010336500000000, 0.0000000000000000, -0.0007849600000000 ] - [ 0.0003707300000000, 0.0000000000000000, -0.0005430000000000 ] - [ 0.0010053500000000, 0.0000332400000000, -0.0004689200000000 ] - [ 0.0004088300000000, -0.0000253600000000, -0.0005229700000000 ] - [ 0.0010053500000000, -0.0000332400000000, -0.0004689200000000 ] - [ 0.0004088300000000, 0.0000253600000000, -0.0005229700000000 ] - [ 0.0006849900000000, 0.0000853200000000, -0.0001069900000000 ] - [ -0.0005065600000000, -0.0000187100000000, -0.0000016300000000 ] - [ 0.0006849900000000, -0.0000853200000000, -0.0001069900000000 ] - [ -0.0005065600000000, 0.0000187100000000, -0.0000016300000000 ] - [ 0.0003758200000000, 0.0000000000000000, -0.0000432300000000 ] - [ -0.0004607800000000, 0.0000000000000000, 0.0000066700000000 ] - [ -0.0000635500000000, 0.0000000000000000, 0.0011012300000000 ] - [ -0.0003263000000000, 0.0000000000000000, -0.0003408700000000 ] - [ 0.0000119700000000, -0.0001958200000000, 0.0007072300000000 ] - [ -0.0001312000000000, 0.0001004300000000, -0.0001527400000000 ] - [ 0.0000119700000000, 0.0001958200000000, 0.0007072300000000 ] - [ -0.0001312000000000, -0.0001004300000000, -0.0001527400000000 ] - [ -0.0006212100000000, 0.0003995300000000, -0.0006112500000000 ] - [ -0.0005467800000000, -0.0001398400000000, 0.0004490800000000 ] - [ -0.0006212100000000, -0.0003995300000000, -0.0006112500000000 ] - [ -0.0005467800000000, 0.0001398400000000, 0.0004490800000000 ] - [ -0.0001043500000000, 0.0000000000000000, -0.0002371600000000 ] - [ -0.0003815600000000, 0.0000000000000000, 0.0002967500000000 ] - [ 0.0097273300000000, 0.0000000000000000, 0.0154116500000000 ] - [ -0.0004381500000000, 0.0000000000000000, -0.0000443400000000 ] - [ 0.0015286000000000, 0.0004233500000000, -0.0003290400000000 ] - [ -0.0003473100000000, -0.0000509200000000, -0.0000580900000000 ] - [ 0.0015286000000000, -0.0004233500000000, -0.0003290400000000 ] - [ -0.0003473100000000, 0.0000509200000000, -0.0000580900000000 ] - [ 0.0009224000000000, -0.0002022900000000, -0.0012793900000000 ] - [ 0.0015608500000000, 0.0011704900000000, 0.0003329800000000 ] - [ 0.0009224000000000, 0.0002022900000000, -0.0012793900000000 ] - [ 0.0015608500000000, -0.0011704900000000, 0.0003329800000000 ] - [ 0.0003082600000000, 0.0000000000000000, -0.0010145400000000 ] - [ -0.0000916300000000, 0.0000000000000000, -0.0005000900000000 ] - [ 0.0000006500000000, 0.0000000000000000, -0.0015350600000000 ] - [ 0.0008836500000000, 0.0000000000000000, 0.0010353200000000 ] - [ -0.0000299800000000, -0.0006538600000000, -0.0002826700000000 ] - [ 0.0006402200000000, 0.0001063600000000, 0.0009075800000000 ] - [ -0.0000299800000000, 0.0006538600000000, -0.0002826700000000 ] - [ 0.0006402200000000, -0.0001063600000000, 0.0009075800000000 ] - [ -0.0017804900000000, 0.0005163300000000, 0.0001287300000000 ] - [ 0.0003333500000000, 0.0000242900000000, 0.0008690400000000 ] - [ -0.0017804900000000, -0.0005163300000000, 0.0001287300000000 ] - [ 0.0003333500000000, -0.0000242900000000, 0.0008690400000000 ] - [ -0.0007732300000000, 0.0000000000000000, 0.0006461300000000 ] - [ 0.0002691100000000, 0.0000000000000000, 0.0008595000000000 ] - [ -0.0001590300000000, 0.0000000000000000, 0.0004330200000000 ] - [ 0.0004972700000000, 0.0000000000000000, -0.0009523800000000 ] - [ -0.0002909800000000, 0.0001418400000000, -0.0005346300000000 ] - [ 0.0004583300000000, -0.0000448300000000, -0.0009204700000000 ] - [ -0.0002909800000000, -0.0001418400000000, -0.0005346300000000 ] - [ 0.0004583300000000, 0.0000448300000000, -0.0009204700000000 ] - [ -0.0446210700000000, 0.0000000000000000, -0.0150211600000000 ] - [ 0.0022050900000000, 0.0000000000000000, -0.0004722400000000 ] - [ -0.0067001500000000, -0.0004268300000000, 0.0018640200000000 ] - [ 0.0020143900000000, -0.0000655800000000, -0.0005769700000000 ] - [ -0.0067001500000000, 0.0004268300000000, 0.0018640200000000 ] - [ 0.0020143900000000, 0.0000655800000000, -0.0005769700000000 ] - [ 0.0026733700000000, -0.0038685900000000, 0.0039125300000000 ] - [ 0.0005535700000000, 0.0005422500000000, 0.0002312400000000 ] - [ 0.0026733700000000, 0.0038685900000000, 0.0039125300000000 ] - [ 0.0005535700000000, -0.0005422500000000, 0.0002312400000000 ] - [ -0.0014594700000000, 0.0000000000000000, 0.0011421600000000 ] - [ 0.0000815600000000, 0.0000000000000000, 0.0002918300000000 ] - [ 0.0012515100000000, 0.0000000000000000, -0.0000896900000000 ] - [ 0.0012529700000000, 0.0000000000000000, 0.0010300600000000 ] - [ 0.0011452900000000, -0.0000268200000000, 0.0001475600000000 ] - [ 0.0011466800000000, -0.0003282200000000, 0.0007999100000000 ] - [ 0.0011452900000000, 0.0000268200000000, 0.0001475600000000 ] - [ 0.0011466800000000, 0.0003282200000000, 0.0007999100000000 ] - [ -0.0015390900000000, 0.0000974600000000, -0.0001470200000000 ] - [ -0.0003753000000000, -0.0001041200000000, -0.0006797200000000 ] - [ -0.0015390900000000, -0.0000974600000000, -0.0001470200000000 ] - [ -0.0003753000000000, 0.0001041200000000, -0.0006797200000000 ] - [ -0.0014251600000000, 0.0000000000000000, -0.0004938500000000 ] - [ -0.0004250600000000, 0.0000000000000000, -0.0006700000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040354900000000, 0.0000000000000000, -0.0086981000000000 ] - [ 0.0015790000000000, 0.0000000000000000, -0.0004854600000000 ] - [ -0.0007473100000000, 0.0007689700000000, -0.0000640500000000 ] - [ 0.0013003300000000, -0.0000639400000000, -0.0004069400000000 ] - [ -0.0007473100000000, -0.0007689700000000, -0.0000640500000000 ] - [ 0.0013003300000000, 0.0000639400000000, -0.0004069400000000 ] - [ -0.0092931600000000, 0.0038620400000000, 0.0042680700000000 ] - [ 0.0000239700000000, 0.0000547900000000, 0.0006354000000000 ] - [ -0.0092931600000000, -0.0038620400000000, 0.0042680700000000 ] - [ 0.0000239700000000, -0.0000547900000000, 0.0006354000000000 ] - [ -0.0014495900000000, 0.0000000000000000, 0.0003833000000000 ] - [ -0.0001331700000000, 0.0000000000000000, 0.0006443400000000 ] - [ 0.0009868800000000, 0.0000000000000000, 0.0005558900000000 ] - [ 0.0005917400000000, 0.0000000000000000, 0.0004511500000000 ] - [ 0.0009383800000000, 0.0000021700000000, 0.0004955300000000 ] - [ 0.0005513900000000, -0.0000996700000000, 0.0004626300000000 ] - [ 0.0009383800000000, -0.0000021700000000, 0.0004955300000000 ] - [ 0.0005513900000000, 0.0000996700000000, 0.0004626300000000 ] - [ -0.0006791800000000, 0.0001925900000000, 0.0000238900000000 ] - [ -0.0004211900000000, -0.0001085600000000, -0.0006005700000000 ] - [ -0.0006791800000000, -0.0001925900000000, 0.0000238900000000 ] - [ -0.0004211900000000, 0.0001085600000000, -0.0006005700000000 ] - [ -0.0008644500000000, 0.0000000000000000, -0.0003617100000000 ] - [ -0.0004634100000000, 0.0000000000000000, -0.0005673300000000 ] - [ -0.0099241000000000, -0.0053803100000000, 0.0042266700000000 ] - [ -0.0000118000000000, -0.0001286400000000, -0.0006239100000000 ] - [ -0.0099241000000000, 0.0053803100000000, 0.0042266700000000 ] - [ -0.0000118000000000, 0.0001286400000000, -0.0006239100000000 ] - [ -0.0013776700000000, 0.0000000000000000, -0.0003691700000000 ] - [ -0.0001428300000000, 0.0000000000000000, -0.0005872300000000 ] - [ 0.0022619500000000, 0.0000000000000000, 0.0005430700000000 ] - [ 0.0022586500000000, 0.0000000000000000, -0.0002889000000000 ] - [ 0.0011859500000000, 0.0008490300000000, 0.0007133200000000 ] - [ 0.0014145200000000, -0.0005233800000000, 0.0002986600000000 ] - [ 0.0011859500000000, -0.0008490300000000, 0.0007133200000000 ] - [ 0.0014145200000000, 0.0005233800000000, 0.0002986600000000 ] - [ -0.0008648200000000, -0.0001237600000000, 0.0003618800000000 ] - [ -0.0004738900000000, 0.0000201300000000, 0.0005874400000000 ] - [ -0.0008648200000000, 0.0001237600000000, 0.0003618800000000 ] - [ -0.0004738900000000, -0.0000201300000000, 0.0005874400000000 ] - [ -0.0008542600000000, 0.0000000000000000, 0.0003076100000000 ] - [ -0.0005535500000000, 0.0000000000000000, 0.0005387700000000 ] - [ 0.0003438500000000, 0.0000000000000000, -0.0001629200000000 ] - [ 0.0010063700000000, 0.0000000000000000, -0.0004036600000000 ] - [ 0.0003848800000000, -0.0000821500000000, -0.0004702700000000 ] - [ 0.0009809500000000, -0.0000242800000000, -0.0004161200000000 ] - [ 0.0003848800000000, 0.0000821500000000, -0.0004702700000000 ] - [ 0.0009809500000000, 0.0000242800000000, -0.0004161200000000 ] - [ -0.0009350200000000, -0.0001398600000000, 0.0000460500000000 ] - [ 0.0002571100000000, -0.0000357100000000, -0.0000594700000000 ] - [ -0.0009350200000000, 0.0001398600000000, 0.0000460500000000 ] - [ 0.0002571100000000, 0.0000357100000000, -0.0000594700000000 ] - [ -0.0006417100000000, 0.0000000000000000, -0.0000283400000000 ] - [ 0.0001944300000000, 0.0000000000000000, -0.0000778500000000 ] - [ 0.0003262200000000, 0.0000000000000000, -0.0010242100000000 ] - [ 0.0005889800000000, 0.0000000000000000, 0.0004136500000000 ] - [ 0.0002357000000000, 0.0001410500000000, -0.0006461200000000 ] - [ 0.0003775900000000, -0.0001549800000000, 0.0002141900000000 ] - [ 0.0002357000000000, -0.0001410500000000, -0.0006461200000000 ] - [ 0.0003775900000000, 0.0001549800000000, 0.0002141900000000 ] - [ 0.0003750400000000, -0.0004553900000000, 0.0006716000000000 ] - [ 0.0002964600000000, 0.0000863300000000, -0.0003902500000000 ] - [ 0.0003750400000000, 0.0004553900000000, 0.0006716000000000 ] - [ 0.0002964600000000, -0.0000863300000000, -0.0003902500000000 ] - [ -0.0001617800000000, 0.0000000000000000, 0.0003078000000000 ] - [ 0.0001138800000000, 0.0000000000000000, -0.0002261600000000 ] - [ -0.0094436100000000, 0.0000000000000000, -0.0157671700000000 ] - [ 0.0007016700000000, 0.0000000000000000, -0.0000263100000000 ] - [ -0.0012807700000000, -0.0004775700000000, 0.0002697400000000 ] - [ 0.0005942800000000, -0.0000038900000000, -0.0000019800000000 ] - [ -0.0012807700000000, 0.0004775700000000, 0.0002697400000000 ] - [ 0.0005942800000000, 0.0000038900000000, -0.0000019800000000 ] - [ -0.0011331000000000, 0.0001945700000000, -0.0003140900000000 ] - [ -0.0017739600000000, -0.0011808800000000, -0.0019342800000000 ] - [ -0.0011331000000000, -0.0001945700000000, -0.0003140900000000 ] - [ -0.0017739600000000, 0.0011808800000000, -0.0019342800000000 ] - [ -0.0005205700000000, 0.0000000000000000, -0.0005788500000000 ] - [ -0.0001199100000000, 0.0000000000000000, -0.0010933400000000 ] - [ 0.0002129200000000, 0.0000000000000000, 0.0031358300000000 ] - [ -0.0006742100000000, 0.0000000000000000, 0.0005598600000000 ] - [ 0.0002388700000000, 0.0006476900000000, 0.0018747600000000 ] - [ -0.0004317400000000, -0.0001120400000000, 0.0006854900000000 ] - [ 0.0002388700000000, -0.0006476900000000, 0.0018747600000000 ] - [ -0.0004317400000000, 0.0001120400000000, 0.0006854900000000 ] - [ 0.0015636900000000, -0.0005189300000000, 0.0014658400000000 ] - [ -0.0005439700000000, -0.0000300800000000, 0.0007225100000000 ] - [ 0.0015636900000000, 0.0005189300000000, 0.0014658400000000 ] - [ -0.0005439700000000, 0.0000300800000000, 0.0007225100000000 ] - [ 0.0005606300000000, 0.0000000000000000, 0.0009464700000000 ] - [ -0.0004806500000000, 0.0000000000000000, 0.0007330900000000 ] - [ 0.0003675700000000, 0.0000000000000000, -0.0020294600000000 ] - [ -0.0002875800000000, 0.0000000000000000, -0.0006394900000000 ] - [ 0.0004992700000000, -0.0001480800000000, -0.0010573800000000 ] - [ -0.0002494500000000, 0.0000393200000000, -0.0006711700000000 ] - [ 0.0004992700000000, 0.0001480800000000, -0.0010573800000000 ] - [ -0.0002494500000000, -0.0000393200000000, -0.0006711700000000 ] - [ 0.0464140300000000, 0.0000000000000000, 0.0137873800000000 ] - [ -0.0003150200000000, 0.0000000000000000, -0.0006839500000000 ] - [ 0.0085814600000000, 0.0002820500000000, -0.0030389500000000 ] - [ -0.0001272600000000, -0.0000738300000000, -0.0005977500000000 ] - [ 0.0085814600000000, -0.0002820500000000, -0.0030389500000000 ] - [ -0.0001272600000000, 0.0000738300000000, -0.0005977500000000 ] - [ -0.0045485900000000, 0.0037076100000000, -0.0027103800000000 ] - [ -0.0024451200000000, -0.0006905100000000, 0.0009457600000000 ] - [ -0.0045485900000000, -0.0037076100000000, -0.0027103800000000 ] - [ -0.0024451200000000, 0.0006905100000000, 0.0009457600000000 ] - [ -0.0004312200000000, 0.0000000000000000, 0.0000144200000000 ] - [ -0.0019704700000000, 0.0000000000000000, 0.0008636100000000 ] - [ 0.0006363700000000, 0.0000000000000000, 0.0012416200000000 ] - [ 0.0006374700000000, 0.0000000000000000, 0.0001263000000000 ] - [ 0.0007403500000000, -0.0001137200000000, 0.0010263100000000 ] - [ 0.0007415000000000, 0.0001859900000000, 0.0003744900000000 ] - [ 0.0007403500000000, 0.0001137200000000, 0.0010263100000000 ] - [ 0.0007415000000000, -0.0001859900000000, 0.0003744900000000 ] - [ -0.0003497700000000, -0.0002377500000000, -0.0010260400000000 ] - [ -0.0015134600000000, -0.0000369900000000, -0.0004947200000000 ] - [ -0.0003497700000000, 0.0002377500000000, -0.0010260400000000 ] - [ -0.0015134600000000, 0.0000369900000000, -0.0004947200000000 ] - [ -0.0004649700000000, 0.0000000000000000, -0.0006607200000000 ] - [ -0.0014646200000000, 0.0000000000000000, -0.0004854200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007337800000000, 0.0026503000000000, -0.0004867200000000 ] - [ 0.0007445900000000, 0.0001153700000000, -0.0004512300000000 ] - [ -0.0002822000000000, -0.0016910900000000, -0.0016730600000000 ] - [ 0.0009656000000000, -0.0000932900000000, -0.0004748500000000 ] - [ 0.0017496000000000, -0.0016079600000000, 0.0007823100000000 ] - [ 0.0005071100000000, -0.0000121100000000, -0.0004113300000000 ] - [ -0.0068128900000000, 0.0076894700000000, 0.0056797900000000 ] - [ -0.0007843600000000, 0.0000693800000000, 0.0004585400000000 ] - [ 0.0057265000000000, 0.0081333100000000, -0.0049575900000000 ] - [ -0.0006882300000000, 0.0001506600000000, 0.0004281500000000 ] - [ -0.0007455800000000, -0.0022635000000000, 0.0004507600000000 ] - [ -0.0007447900000000, -0.0002344500000000, 0.0004512100000000 ] - [ 0.0007446000000000, 0.0000963100000000, 0.0004513100000000 ] - [ 0.0007442100000000, 0.0002170100000000, 0.0004506800000000 ] - [ 0.0007192300000000, -0.0000885100000000, 0.0004213300000000 ] - [ 0.0008141000000000, -0.0001455400000000, 0.0003053700000000 ] - [ 0.0007532500000000, -0.0000077000000000, 0.0004646600000000 ] - [ 0.0006584800000000, -0.0000655300000000, 0.0005798300000000 ] - [ -0.0007487900000000, 0.0001331500000000, -0.0005332800000000 ] - [ -0.0006590500000000, 0.0000802800000000, -0.0005189900000000 ] - [ -0.0007253000000000, 0.0002168000000000, -0.0003546600000000 ] - [ -0.0008137300000000, 0.0001615600000000, -0.0003662200000000 ] - [ -0.0007442600000000, -0.0002661600000000, -0.0004501800000000 ] - [ -0.0007448700000000, -0.0002486400000000, -0.0004506600000000 ] - [ 0.0087163700000000, 0.0110809500000000, -0.0058172200000000 ] - [ -0.0006577600000000, 0.0001049200000000, -0.0004675100000000 ] - [ -0.0105786400000000, 0.0116411700000000, 0.0051824200000000 ] - [ -0.0007344300000000, 0.0001548500000000, -0.0004707900000000 ] - [ -0.0006892100000000, -0.0030103300000000, -0.0004735800000000 ] - [ -0.0006900800000000, -0.0002679700000000, -0.0004727500000000 ] - [ 0.0006907800000000, 0.0021153700000000, 0.0004695700000000 ] - [ 0.0006913900000000, 0.0013496200000000, 0.0004737800000000 ] - [ -0.0001806200000000, -0.0012319600000000, 0.0002143900000000 ] - [ 0.0016498700000000, -0.0008579100000000, 0.0002448200000000 ] - [ 0.0015702500000000, -0.0011829800000000, 0.0007235800000000 ] - [ -0.0002568400000000, -0.0008082900000000, 0.0006933000000000 ] - [ -0.0006431800000000, 0.0001399200000000, 0.0004216300000000 ] - [ -0.0007236200000000, 0.0000271500000000, 0.0004647700000000 ] - [ -0.0007482500000000, 0.0001902400000000, 0.0005178800000000 ] - [ -0.0006690000000000, 0.0000769800000000, 0.0004734200000000 ] - [ -0.0006896500000000, -0.0003391200000000, 0.0004734200000000 ] - [ -0.0006896200000000, -0.0001095100000000, 0.0004732100000000 ] - [ 0.0006896200000000, 0.0003643300000000, -0.0004742500000000 ] - [ 0.0006896700000000, 0.0000683200000000, -0.0004729700000000 ] - [ 0.0007425000000000, -0.0002119600000000, -0.0003652300000000 ] - [ 0.0006957600000000, -0.0000595000000000, -0.0004697600000000 ] - [ 0.0006497600000000, -0.0001639300000000, -0.0005727400000000 ] - [ 0.0006961000000000, -0.0000102100000000, -0.0004687000000000 ] - [ -0.0000799000000000, 0.0001635400000000, 0.0005121600000000 ] - [ -0.0001315900000000, -0.0000005400000000, 0.0000057300000000 ] - [ -0.0001699100000000, 0.0002196800000000, -0.0005737400000000 ] - [ -0.0001162800000000, 0.0000541300000000, -0.0000670500000000 ] - [ -0.0001320600000000, -0.0003715800000000, -0.0000367100000000 ] - [ -0.0001323900000000, -0.0000546700000000, -0.0000358400000000 ] - [ 0.0001325700000000, 0.0006179500000000, 0.0000374600000000 ] - [ 0.0001315200000000, 0.0001836600000000, 0.0000358400000000 ] - [ -0.0002879300000000, -0.0003685700000000, 0.0007549600000000 ] - [ 0.0002308500000000, -0.0001215000000000, 0.0001850500000000 ] - [ 0.0005350500000000, -0.0003143000000000, -0.0006918000000000 ] - [ 0.0000170800000000, -0.0000677100000000, -0.0001231200000000 ] - [ -0.0001194300000000, 0.0002458000000000, 0.0000374600000000 ] - [ -0.0005268300000000, 0.0001448500000000, 0.0001917100000000 ] - [ -0.0001249200000000, 0.0003040500000000, 0.0000253900000000 ] - [ 0.0002793800000000, 0.0001996000000000, -0.0001308400000000 ] - [ -0.0001332300000000, -0.0004708200000000, 0.0000351900000000 ] - [ -0.0001325500000000, -0.0003386000000000, 0.0000356500000000 ] - [ 0.0001724600000000, 0.0011242600000000, 0.0000488100000000 ] - [ 0.0001322700000000, 0.0001292300000000, -0.0000358300000000 ] - [ 0.0007481200000000, -0.0014088800000000, 0.0014662800000000 ] - [ 0.0000223400000000, -0.0000921000000000, -0.0000364400000000 ] - [ -0.0004967900000000, -0.0013500300000000, -0.0015203300000000 ] - [ 0.0002250300000000, -0.0000380000000000, -0.0000240300000000 ] - [ -0.0010862100000000, -0.0002831300000000, -0.0005057800000000 ] - [ 0.0012469200000000, -0.0003321700000000, 0.0004055300000000 ] - [ 0.0008783200000000, -0.0002778300000000, -0.0010869900000000 ] - [ -0.0014559900000000, -0.0003343100000000, -0.0020021200000000 ] - [ -0.0001049900000000, 0.0005021900000000, -0.0007967500000000 ] - [ -0.0001069800000000, 0.0008406400000000, -0.0007966200000000 ] - [ 0.0001082900000000, -0.0023959500000000, 0.0007955500000000 ] - [ 0.0001047500000000, -0.0001338800000000, 0.0007967800000000 ] - [ -0.0003785600000000, 0.0012013100000000, 0.0020946200000000 ] - [ 0.0002253000000000, 0.0000621500000000, 0.0009203600000000 ] - [ 0.0005874500000000, 0.0012061900000000, -0.0005002800000000 ] - [ -0.0000153600000000, 0.0000686900000000, 0.0006727500000000 ] - [ 0.0000200000000000, -0.0003419200000000, 0.0024175300000000 ] - [ -0.0000929800000000, -0.0000443200000000, 0.0008158800000000 ] - [ -0.0002343200000000, -0.0003440400000000, -0.0008270500000000 ] - [ -0.0001164800000000, -0.0000388900000000, 0.0007760400000000 ] - [ -0.0001046600000000, 0.0008260200000000, 0.0007951000000000 ] - [ -0.0001053000000000, 0.0000821400000000, 0.0007963100000000 ] - [ 0.0001047100000000, -0.0002303900000000, -0.0007998200000000 ] - [ 0.0001053500000000, -0.0001420000000000, -0.0007961000000000 ] - [ 0.0002233200000000, 0.0001248300000000, -0.0005057700000000 ] - [ 0.0000564600000000, 0.0000677000000000, -0.0007459800000000 ] - [ -0.0000130300000000, 0.0001320700000000, -0.0010853500000000 ] - [ 0.0001533400000000, 0.0000734800000000, -0.0008456200000000 ] - [ 0.0009952100000000, -0.0517227900000000, -0.0007885700000000 ] - [ 0.0009446600000000, -0.0002675200000000, -0.0005777300000000 ] - [ 0.0012974700000000, 0.0100884000000000, -0.0010395300000000 ] - [ 0.0009400600000000, 0.0000646100000000, -0.0006094300000000 ] - [ 0.0005886700000000, 0.0101587500000000, -0.0001325800000000 ] - [ 0.0009482300000000, 0.0002059900000000, -0.0005651000000000 ] - [ -0.0047281000000000, -0.0010917600000000, -0.0041783500000000 ] - [ -0.0003280600000000, -0.0006698600000000, 0.0006564200000000 ] - [ 0.0028476700000000, -0.0009697600000000, 0.0053757100000000 ] - [ -0.0015609500000000, -0.0005291900000000, 0.0005183500000000 ] - [ -0.0009420200000000, 0.0028051400000000, 0.0005784400000000 ] - [ -0.0009447300000000, 0.0012229700000000, 0.0005780800000000 ] - [ 0.0009441900000000, -0.0002387000000000, 0.0005770900000000 ] - [ 0.0009452600000000, -0.0002386800000000, 0.0005788200000000 ] - [ 0.0012010400000000, 0.0000419300000000, 0.0000860600000000 ] - [ 0.0009006000000000, 0.0000409200000000, 0.0005164000000000 ] - [ 0.0006867400000000, 0.0001834600000000, 0.0010867600000000 ] - [ 0.0009874100000000, 0.0001844300000000, 0.0006580300000000 ] - [ -0.0007762800000000, -0.0002557800000000, -0.0008375200000000 ] - [ -0.0009774400000000, -0.0001192400000000, -0.0005684800000000 ] - [ -0.0011113200000000, -0.0001166200000000, -0.0003355500000000 ] - [ -0.0009101100000000, 0.0000216000000000, -0.0006061200000000 ] - [ -0.0009445300000000, 0.0003763300000000, -0.0005773900000000 ] - [ -0.0009440600000000, 0.0000980500000000, -0.0005778400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0065132400000000, 0.0000000000000000, 0.0184928200000000 ] - [ 0.0007804600000000, 0.0000000000000000, -0.0003918300000000 ] - [ 0.0003095400000000, -0.0006737400000000, 0.0002245700000000 ] - [ 0.0008248800000000, -0.0000436500000000, -0.0004125300000000 ] - [ 0.0003095400000000, 0.0006737400000000, 0.0002245700000000 ] - [ 0.0008248800000000, 0.0000436500000000, -0.0004125300000000 ] - [ -0.0026733000000000, 0.0016550000000000, 0.0051629400000000 ] - [ -0.0007288200000000, -0.0000604100000000, 0.0006764700000000 ] - [ -0.0026733000000000, -0.0016550000000000, 0.0051629400000000 ] - [ -0.0007288200000000, 0.0000604100000000, 0.0006764700000000 ] - [ -0.0005899200000000, 0.0000000000000000, 0.0010824500000000 ] - [ -0.0006108300000000, 0.0000000000000000, 0.0006679700000000 ] - [ 0.0006829900000000, 0.0000000000000000, 0.0001393200000000 ] - [ 0.0008981100000000, 0.0000000000000000, -0.0002604800000000 ] - [ 0.0007157400000000, -0.0000694000000000, 0.0001982300000000 ] - [ 0.0009113400000000, 0.0000043200000000, -0.0000828300000000 ] - [ 0.0007157400000000, 0.0000694000000000, 0.0001982300000000 ] - [ 0.0009113400000000, -0.0000043200000000, -0.0000828300000000 ] - [ -0.0011975000000000, -0.0005239300000000, -0.0014113600000000 ] - [ -0.0005611300000000, -0.0001368800000000, -0.0006369300000000 ] - [ -0.0011975000000000, 0.0005239300000000, -0.0014113600000000 ] - [ -0.0005611300000000, 0.0001368800000000, -0.0006369300000000 ] - [ -0.0007638200000000, 0.0000000000000000, -0.0006192500000000 ] - [ -0.0006458400000000, 0.0000000000000000, -0.0005858100000000 ] - [ -0.0061314400000000, -0.0042479200000000, 0.0043635000000000 ] - [ -0.0008287100000000, 0.0000493500000000, -0.0003119000000000 ] - [ -0.0061314400000000, 0.0042479200000000, 0.0043635000000000 ] - [ -0.0008287100000000, -0.0000493500000000, -0.0003119000000000 ] - [ -0.0007550200000000, 0.0000000000000000, -0.0000426700000000 ] - [ -0.0006761800000000, 0.0000000000000000, -0.0003859400000000 ] - [ -0.0003422900000000, 0.0000000000000000, 0.0019015300000000 ] - [ 0.0008847700000000, 0.0000000000000000, 0.0010239300000000 ] - [ 0.0009514600000000, 0.0002084500000000, 0.0009591100000000 ] - [ 0.0011045300000000, -0.0002205700000000, 0.0006161900000000 ] - [ 0.0009514600000000, -0.0002084500000000, 0.0009591100000000 ] - [ 0.0011045300000000, 0.0002205700000000, 0.0006161900000000 ] - [ -0.0006579000000000, -0.0000832400000000, -0.0000079000000000 ] - [ -0.0009302800000000, -0.0000644200000000, 0.0001866400000000 ] - [ -0.0006579000000000, 0.0000832400000000, -0.0000079000000000 ] - [ -0.0009302800000000, 0.0000644200000000, 0.0001866400000000 ] - [ -0.0006768200000000, 0.0000000000000000, 0.0002566100000000 ] - [ -0.0007494400000000, 0.0000000000000000, 0.0003305300000000 ] - [ 0.0005688800000000, 0.0000000000000000, -0.0017132500000000 ] - [ 0.0005835100000000, 0.0000000000000000, -0.0006142100000000 ] - [ 0.0006495500000000, 0.0001014600000000, -0.0009586500000000 ] - [ 0.0006284400000000, 0.0000000600000000, -0.0005809100000000 ] - [ 0.0006495500000000, -0.0001014600000000, -0.0009586500000000 ] - [ 0.0006284400000000, -0.0000000600000000, -0.0005809100000000 ] - [ 0.0002979500000000, 0.0002582600000000, -0.0012824500000000 ] - [ -0.0002048300000000, -0.0000143600000000, -0.0001885100000000 ] - [ 0.0002979500000000, -0.0002582600000000, -0.0012824500000000 ] - [ -0.0002048300000000, 0.0000143600000000, -0.0001885100000000 ] - [ -0.0000278000000000, 0.0000000000000000, -0.0004699200000000 ] - [ -0.0001713200000000, 0.0000000000000000, -0.0001580200000000 ] - [ 0.0012201800000000, 0.0000000000000000, -0.0005768600000000 ] - [ -0.0005441400000000, 0.0000000000000000, -0.0001558600000000 ] - [ 0.0004516500000000, 0.0001420400000000, -0.0001161300000000 ] - [ -0.0001384300000000, 0.0001294900000000, 0.0000785600000000 ] - [ 0.0004516500000000, -0.0001420400000000, -0.0001161300000000 ] - [ -0.0001384300000000, -0.0001294900000000, 0.0000785600000000 ] - [ -0.0013387600000000, 0.0007229900000000, -0.0007259700000000 ] - [ 0.0001872600000000, 0.0000331200000000, -0.0001085300000000 ] - [ -0.0013387600000000, -0.0007229900000000, -0.0007259700000000 ] - [ 0.0001872600000000, -0.0000331200000000, -0.0001085300000000 ] - [ -0.0003277500000000, 0.0000000000000000, -0.0000351000000000 ] - [ -0.0000307600000000, 0.0000000000000000, -0.0001261700000000 ] - [ 0.0154913600000000, 0.0000000000000000, 0.0353037600000000 ] - [ 0.0001424200000000, 0.0000000000000000, 0.0001481800000000 ] - [ -0.0000111200000000, 0.0008113600000000, 0.0010164000000000 ] - [ 0.0001606200000000, -0.0000172300000000, 0.0001092400000000 ] - [ -0.0000111200000000, -0.0008113600000000, 0.0010164000000000 ] - [ 0.0001606200000000, 0.0000172300000000, 0.0001092400000000 ] - [ -0.0004991000000000, -0.0000265800000000, -0.0010946800000000 ] - [ 0.0016555500000000, 0.0016424700000000, -0.0019891700000000 ] - [ -0.0004991000000000, 0.0000265800000000, -0.0010946800000000 ] - [ 0.0016555500000000, -0.0016424700000000, -0.0019891700000000 ] - [ -0.0002368200000000, 0.0000000000000000, -0.0009577600000000 ] - [ 0.0000768400000000, 0.0000000000000000, -0.0012363700000000 ] - [ -0.0021524600000000, 0.0000000000000000, 0.0029418000000000 ] - [ 0.0005734600000000, 0.0000000000000000, 0.0008375800000000 ] - [ -0.0001971800000000, 0.0004540300000000, 0.0013633600000000 ] - [ 0.0003406900000000, 0.0001477800000000, 0.0007577600000000 ] - [ -0.0001971800000000, -0.0004540300000000, 0.0013633600000000 ] - [ 0.0003406900000000, -0.0001477800000000, 0.0007577600000000 ] - [ -0.0015528900000000, 0.0018713100000000, 0.0027239700000000 ] - [ 0.0000890800000000, 0.0000591700000000, 0.0007590300000000 ] - [ -0.0015528900000000, -0.0018713100000000, 0.0027239700000000 ] - [ 0.0000890800000000, -0.0000591700000000, 0.0007590300000000 ] - [ -0.0002345500000000, 0.0000000000000000, 0.0009402200000000 ] - [ 0.0000204100000000, 0.0000000000000000, 0.0007553100000000 ] - [ 0.0003154000000000, 0.0000000000000000, 0.0012496400000000 ] - [ 0.0001038400000000, 0.0000000000000000, -0.0005581900000000 ] - [ 0.0000754500000000, 0.0002591600000000, -0.0003195100000000 ] - [ 0.0001070300000000, 0.0000013700000000, -0.0005901200000000 ] - [ 0.0000754500000000, -0.0002591600000000, -0.0003195100000000 ] - [ 0.0001070300000000, -0.0000013700000000, -0.0005901200000000 ] - [ -0.0132133400000000, 0.0000000000000000, -0.0672912800000000 ] - [ 0.0010516000000000, 0.0000000000000000, -0.0008574700000000 ] - [ 0.0033953500000000, 0.0003740000000000, -0.0038443900000000 ] - [ 0.0009549900000000, -0.0000481400000000, -0.0008217100000000 ] - [ 0.0033953500000000, -0.0003740000000000, -0.0038443900000000 ] - [ 0.0009549900000000, 0.0000481400000000, -0.0008217100000000 ] - [ 0.0023746200000000, -0.0048595100000000, -0.0032696600000000 ] - [ -0.0013001600000000, -0.0000013700000000, 0.0004433700000000 ] - [ 0.0023746200000000, 0.0048595100000000, -0.0032696600000000 ] - [ -0.0013001600000000, 0.0000013700000000, 0.0004433700000000 ] - [ -0.0003808600000000, 0.0000000000000000, -0.0002518100000000 ] - [ -0.0012294200000000, 0.0000000000000000, 0.0006415800000000 ] - [ 0.0004936700000000, 0.0000000000000000, 0.0015820400000000 ] - [ 0.0016098500000000, 0.0000000000000000, 0.0015831400000000 ] - [ 0.0007314600000000, -0.0001404800000000, 0.0010130700000000 ] - [ 0.0013831300000000, -0.0005705800000000, 0.0010123400000000 ] - [ 0.0007314600000000, 0.0001404800000000, 0.0010130700000000 ] - [ 0.0013831300000000, 0.0005705800000000, 0.0010123400000000 ] - [ -0.0013842800000000, 0.0001801900000000, 0.0011634500000000 ] - [ -0.0008504700000000, -0.0000893000000000, -0.0002303000000000 ] - [ -0.0013842800000000, -0.0001801900000000, 0.0011634500000000 ] - [ -0.0008504700000000, 0.0000893000000000, -0.0002303000000000 ] - [ -0.0010280900000000, 0.0000000000000000, 0.0000431900000000 ] - [ -0.0008514700000000, 0.0000000000000000, -0.0003214400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0044922100000000, 0.0000000000000000, -0.0185776500000000 ] - [ 0.0007081100000000, 0.0000000000000000, -0.0005104900000000 ] - [ 0.0011661600000000, 0.0005895900000000, -0.0011052900000000 ] - [ 0.0006473500000000, -0.0000377300000000, -0.0004733000000000 ] - [ 0.0011661600000000, -0.0005895900000000, -0.0011052900000000 ] - [ 0.0006473500000000, 0.0000377300000000, -0.0004733000000000 ] - [ 0.0012067800000000, -0.0017404500000000, -0.0042325500000000 ] - [ -0.0007454300000000, -0.0000207000000000, 0.0002101800000000 ] - [ 0.0012067800000000, 0.0017404500000000, -0.0042325500000000 ] - [ -0.0007454300000000, 0.0000207000000000, 0.0002101800000000 ] - [ -0.0008994800000000, 0.0000000000000000, -0.0001782800000000 ] - [ -0.0008802900000000, 0.0000000000000000, 0.0002347600000000 ] - [ 0.0008052700000000, 0.0000000000000000, 0.0007634800000000 ] - [ 0.0005926000000000, 0.0000000000000000, 0.0011627600000000 ] - [ 0.0007563600000000, -0.0000121900000000, 0.0006885300000000 ] - [ 0.0005622700000000, -0.0000862600000000, 0.0009696900000000 ] - [ 0.0007563600000000, 0.0000121900000000, 0.0006885300000000 ] - [ 0.0005622700000000, 0.0000862600000000, 0.0009696900000000 ] - [ -0.0002749200000000, 0.0004433000000000, 0.0005261300000000 ] - [ -0.0009128000000000, 0.0000567200000000, -0.0002490700000000 ] - [ -0.0002749200000000, -0.0004433000000000, 0.0005261300000000 ] - [ -0.0009128000000000, -0.0000567200000000, -0.0002490700000000 ] - [ -0.0007257000000000, 0.0000000000000000, -0.0002836100000000 ] - [ -0.0008437200000000, 0.0000000000000000, -0.0003167700000000 ] - [ 0.0046816200000000, 0.0041165100000000, -0.0053300900000000 ] - [ -0.0005638900000000, -0.0000984400000000, -0.0006257800000000 ] - [ 0.0046816200000000, -0.0041165100000000, -0.0053300900000000 ] - [ -0.0005638900000000, 0.0000984400000000, -0.0006257800000000 ] - [ -0.0006240800000000, 0.0000000000000000, -0.0009031400000000 ] - [ -0.0007034200000000, 0.0000000000000000, -0.0005591800000000 ] - [ 0.0017163700000000, 0.0000000000000000, -0.0009481400000000 ] - [ 0.0004927500000000, 0.0000000000000000, -0.0000764100000000 ] - [ 0.0004411900000000, -0.0002569200000000, -0.0000182300000000 ] - [ 0.0002846600000000, 0.0001717600000000, 0.0003227500000000 ] - [ 0.0004411900000000, 0.0002569200000000, -0.0000182300000000 ] - [ 0.0002846600000000, -0.0001717600000000, 0.0003227500000000 ] - [ -0.0007350400000000, 0.0000347600000000, 0.0009470700000000 ] - [ -0.0004614600000000, 0.0000153300000000, 0.0007529400000000 ] - [ -0.0007350400000000, -0.0000347600000000, 0.0009470700000000 ] - [ -0.0004614600000000, -0.0000153300000000, 0.0007529400000000 ] - [ -0.0007028600000000, 0.0000000000000000, 0.0006898000000000 ] - [ -0.0006298600000000, 0.0000000000000000, 0.0006165000000000 ] - [ 0.0008109300000000, 0.0000000000000000, 0.0007670600000000 ] - [ 0.0007952900000000, 0.0000000000000000, -0.0003318500000000 ] - [ 0.0007423500000000, -0.0001525100000000, 0.0000201500000000 ] - [ 0.0007630100000000, -0.0000497900000000, -0.0003575300000000 ] - [ 0.0007423500000000, 0.0001525100000000, 0.0000201500000000 ] - [ 0.0007630100000000, 0.0000497900000000, -0.0003575300000000 ] - [ -0.0005440300000000, -0.0003097900000000, 0.0012179900000000 ] - [ -0.0000440600000000, -0.0000400300000000, 0.0001283900000000 ] - [ -0.0005440300000000, 0.0003097900000000, 0.0012179900000000 ] - [ -0.0000440600000000, 0.0000400300000000, 0.0001283900000000 ] - [ -0.0002365000000000, 0.0000000000000000, 0.0004004300000000 ] - [ -0.0000941600000000, 0.0000000000000000, 0.0000876900000000 ] - [ -0.0009618100000000, 0.0000000000000000, 0.0006505700000000 ] - [ 0.0008100300000000, 0.0000000000000000, 0.0002280500000000 ] - [ -0.0002033700000000, -0.0001965100000000, 0.0001741300000000 ] - [ 0.0003863900000000, -0.0001842300000000, -0.0000176600000000 ] - [ -0.0002033700000000, 0.0001965100000000, 0.0001741300000000 ] - [ 0.0003863900000000, 0.0001842300000000, -0.0000176600000000 ] - [ 0.0010860900000000, -0.0007742500000000, 0.0007854300000000 ] - [ -0.0004354900000000, -0.0000869100000000, 0.0001716500000000 ] - [ 0.0010860900000000, 0.0007742500000000, 0.0007854300000000 ] - [ -0.0004354900000000, 0.0000869100000000, 0.0001716500000000 ] - [ 0.0000628000000000, 0.0000000000000000, 0.0001082000000000 ] - [ -0.0002353200000000, 0.0000000000000000, 0.0001991600000000 ] - [ -0.0161303000000000, 0.0000000000000000, -0.0369940400000000 ] - [ 0.0001217100000000, 0.0000000000000000, -0.0002197500000000 ] - [ 0.0002570800000000, -0.0008700400000000, -0.0010824700000000 ] - [ 0.0000868600000000, -0.0000370900000000, -0.0001694900000000 ] - [ 0.0002570800000000, 0.0008700400000000, -0.0010824700000000 ] - [ 0.0000868600000000, 0.0000370900000000, -0.0001694900000000 ] - [ 0.0002868000000000, 0.0000195400000000, -0.0004961900000000 ] - [ -0.0018676900000000, -0.0016503300000000, 0.0004019100000000 ] - [ 0.0002868000000000, -0.0000195400000000, -0.0004961900000000 ] - [ -0.0018676900000000, 0.0016503300000000, 0.0004019100000000 ] - [ 0.0000250200000000, 0.0000000000000000, -0.0006343500000000 ] - [ -0.0002877300000000, 0.0000000000000000, -0.0003546600000000 ] - [ 0.0023397200000000, 0.0000000000000000, -0.0013353500000000 ] - [ -0.0003614300000000, 0.0000000000000000, 0.0007556700000000 ] - [ 0.0004068800000000, -0.0004607600000000, 0.0002248200000000 ] - [ -0.0001303100000000, -0.0001527500000000, 0.0008344700000000 ] - [ 0.0004068800000000, 0.0004607600000000, 0.0002248200000000 ] - [ -0.0001303100000000, 0.0001527500000000, 0.0008344700000000 ] - [ 0.0013464500000000, -0.0018863700000000, -0.0011396200000000 ] - [ -0.0002992300000000, -0.0000651300000000, 0.0008341900000000 ] - [ 0.0013464500000000, 0.0018863700000000, -0.0011396200000000 ] - [ -0.0002992300000000, 0.0000651300000000, 0.0008341900000000 ] - [ 0.0000240400000000, 0.0000000000000000, 0.0006547500000000 ] - [ -0.0002313800000000, 0.0000000000000000, 0.0008386500000000 ] - [ -0.0001032500000000, 0.0000000000000000, -0.0028372700000000 ] - [ 0.0001067500000000, 0.0000000000000000, -0.0010347800000000 ] - [ 0.0001344900000000, -0.0002634600000000, -0.0012722800000000 ] - [ 0.0001029200000000, -0.0000069300000000, -0.0010021700000000 ] - [ 0.0001344900000000, 0.0002634600000000, -0.0012722800000000 ] - [ 0.0001029200000000, 0.0000069300000000, -0.0010021700000000 ] - [ 0.0156098500000000, 0.0000000000000000, 0.0668810900000000 ] - [ 0.0008387400000000, 0.0000000000000000, -0.0002968100000000 ] - [ -0.0015079000000000, -0.0005328000000000, 0.0026727300000000 ] - [ 0.0009336200000000, -0.0000922400000000, -0.0003522400000000 ] - [ -0.0015079000000000, 0.0005328000000000, 0.0026727300000000 ] - [ 0.0009336200000000, 0.0000922400000000, -0.0003522400000000 ] - [ -0.0042478900000000, 0.0046945700000000, 0.0044225500000000 ] - [ -0.0005854000000000, -0.0001394000000000, 0.0007303500000000 ] - [ -0.0042478900000000, -0.0046945700000000, 0.0044225500000000 ] - [ -0.0005854000000000, 0.0001394000000000, 0.0007303500000000 ] - [ -0.0015084600000000, 0.0000000000000000, 0.0014051700000000 ] - [ -0.0006574900000000, 0.0000000000000000, 0.0005133700000000 ] - [ 0.0013966400000000, 0.0000000000000000, -0.0004278500000000 ] - [ 0.0002777000000000, 0.0000000000000000, -0.0004265600000000 ] - [ 0.0011560400000000, 0.0000009300000000, 0.0001637000000000 ] - [ 0.0005036300000000, 0.0004300900000000, 0.0001631400000000 ] - [ 0.0011560400000000, -0.0000009300000000, 0.0001637000000000 ] - [ 0.0005036300000000, -0.0004300900000000, 0.0001631400000000 ] - [ -0.0005063500000000, -0.0003223100000000, -0.0023347900000000 ] - [ -0.0010366000000000, -0.0000522400000000, -0.0009434800000000 ] - [ -0.0005063500000000, 0.0003223100000000, -0.0023347900000000 ] - [ -0.0010366000000000, 0.0000522400000000, -0.0009434800000000 ] - [ -0.0008623000000000, 0.0000000000000000, -0.0011981200000000 ] - [ -0.0010368600000000, 0.0000000000000000, -0.0008334000000000 ]