# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1edc12a-18cd-446f-b1a7-ea6228948aaa/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 CaP4O11 / Cmce (64) / materials id 559985](https://mdr.nims.go.jp/datasets/11ceefe1-7f3a-4dfa-a224-7157e6a044d6) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.360564755000000, -6.078521695000000, 0.000000000000000 ] # a - [ 6.360564755000000, 6.078521695000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.766729590000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.266609200000000, 0.733390800000000, 0.471047100000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.233390800000000, 0.766609200000000, 0.971047100000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.766609200000000, 0.233390800000000, 0.028952900000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.733390800000000, 0.266609200000000, 0.528952900000000 ] mass: 40.078000 - symbol: P # 5 coordinates: [ 0.596031860000000, 0.403968140000000, 0.787898070000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.322093080000000, 0.322093080000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.735771070000000, 0.611696610000000, 0.161771800000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.235771070000000, 0.111696610000000, 0.338228200000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.611696610000000, 0.735771070000000, 0.838228200000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.264228930000000, 0.388303390000000, 0.838228200000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.677906920000000, 0.677906920000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.388303390000000, 0.264228930000000, 0.161771800000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.403968140000000, 0.596031860000000, 0.212101930000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.888303390000000, 0.764228930000000, 0.338228200000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.111696610000000, 0.235771070000000, 0.661771800000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.822093080000000, 0.822093080000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.764228930000000, 0.888303390000000, 0.661771800000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.096031860000000, 0.903968140000000, 0.712101930000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.177906920000000, 0.177906920000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.903968140000000, 0.096031860000000, 0.287898070000000 ] mass: 30.973762 - symbol: O # 21 coordinates: [ 0.229584670000000, 0.018230830000000, 0.020948370000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.018230830000000, 0.229584670000000, 0.979051630000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.777636920000000, 0.475385560000000, 0.100817860000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.608954480000000, 0.587406000000000, 0.770583390000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.215399800000000, 0.263748200000000, 0.403167730000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.222363080000000, 0.524614440000000, 0.899182140000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.637450040000000, 0.362549960000000, 0.896944580000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.640085160000000, 0.859914840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.277636920000000, 0.975385560000000, 0.399182140000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.270415330000000, 0.481769170000000, 0.520948370000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.715399800000000, 0.763748200000000, 0.096832270000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.862549960000000, 0.137450040000000, 0.396944580000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.137450040000000, 0.862549960000000, 0.603055420000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.729584670000000, 0.518230830000000, 0.479051630000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.518230830000000, 0.729584670000000, 0.520948370000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.167864530000000, 0.832135470000000, 0.804954570000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.359914840000000, 0.140085160000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.362549960000000, 0.637450040000000, 0.103055420000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.391045520000000, 0.412594000000000, 0.229416610000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.412594000000000, 0.391045520000000, 0.770583390000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.087406000000000, 0.108954480000000, 0.270583390000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.667864530000000, 0.332135470000000, 0.695045430000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.024614440000000, 0.722363080000000, 0.399182140000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.832135470000000, 0.167864530000000, 0.195045430000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.284600200000000, 0.236251800000000, 0.903167730000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.722363080000000, 0.024614440000000, 0.600817860000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.236251800000000, 0.284600200000000, 0.096832270000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.263748200000000, 0.215399800000000, 0.596832270000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.332135470000000, 0.667864530000000, 0.304954570000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.981769170000000, 0.770415330000000, 0.020948370000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.784600200000000, 0.736251800000000, 0.596832270000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.859914840000000, 0.640085160000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.891045520000000, 0.912594000000000, 0.270583390000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.475385560000000, 0.777636920000000, 0.899182140000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.770415330000000, 0.981769170000000, 0.979051630000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.736251800000000, 0.784600200000000, 0.403167730000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.140085160000000, 0.359914840000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.481769170000000, 0.270415330000000, 0.479051630000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.524614440000000, 0.222363080000000, 0.100817860000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.763748200000000, 0.715399800000000, 0.903167730000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.975385560000000, 0.277636920000000, 0.600817860000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.587406000000000, 0.608954480000000, 0.229416610000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.912594000000000, 0.891045520000000, 0.729416610000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.108954480000000, 0.087406000000000, 0.729416610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.078609371849717, -0.082256842220582, 0.000000000000000 ] # a* - [ 0.078609371849717, 0.082256842220582, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078328595663472 ] # c*unit_cell: lattice: - [ 12.721129510000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.157043390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.766729590000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.733390800000000, 0.471047100000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.766609200000000, 0.971047100000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.233390800000000, 0.028952900000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.266609200000000, 0.528952900000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.233390800000000, 0.471047100000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.266609200000000, 0.971047100000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.733390800000000, 0.028952900000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.766609200000000, 0.528952900000000 ] mass: 40.078000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.000000000000000, 0.403968140000000, 0.787898070000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.822093080000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.173733840000000, 0.437962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.673733840000000, 0.437962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.173733840000000, 0.562037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.826266160000000, 0.562037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.177906920000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.826266160000000, 0.437962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.596031860000000, 0.212101930000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.326266160000000, 0.437962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.673733840000000, 0.562037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.322093080000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.326266160000000, 0.562037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.903968140000000, 0.712101930000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.677906920000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.096031860000000, 0.287898070000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.500000000000000, 0.903968140000000, 0.787898070000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 26 coordinates: [ 0.322093080000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 27 coordinates: [ 0.673733840000000, 0.937962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 28 coordinates: [ 0.173733840000000, 0.937962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 29 coordinates: [ 0.673733840000000, 0.062037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 30 coordinates: [ 0.326266160000000, 0.062037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 31 coordinates: [ 0.677906920000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 32 coordinates: [ 0.326266160000000, 0.937962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.096031860000000, 0.212101930000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 34 coordinates: [ 0.826266160000000, 0.937962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 35 coordinates: [ 0.173733840000000, 0.062037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.822093080000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 37 coordinates: [ 0.826266160000000, 0.062037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.403968140000000, 0.712101930000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 39 coordinates: [ 0.177906920000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.596031860000000, 0.287898070000000 ] mass: 30.973762 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.623907750000000, 0.394323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.623907750000000, 0.605676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.126511240000000, 0.348874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.098180240000000, 0.489225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.739574000000000, 0.524174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.873488760000000, 0.651125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.362549960000000, 0.896944580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.250000000000000, 0.609914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.126511240000000, 0.848874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.876092250000000, 0.605676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.239574000000000, 0.524174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.137450040000000, 0.396944580000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.862549960000000, 0.603055420000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.123907750000000, 0.394323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.123907750000000, 0.605676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.832135470000000, 0.804954570000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.750000000000000, 0.390085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.637450040000000, 0.103055420000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.901819760000000, 0.510774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.901819760000000, 0.489225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.598180240000000, 0.510774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.332135470000000, 0.695045430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.873488760000000, 0.848874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.167864530000000, 0.195045430000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.760426000000000, 0.475825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.873488760000000, 0.151125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.760426000000000, 0.524174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.739574000000000, 0.475825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.667864530000000, 0.304954570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.376092250000000, 0.394323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.260426000000000, 0.475825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.250000000000000, 0.390085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.401819760000000, 0.510774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.126511240000000, 0.651125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.376092250000000, 0.605676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.260426000000000, 0.524174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.750000000000000, 0.609914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.876092250000000, 0.394323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.873488760000000, 0.348874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.239574000000000, 0.475825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.126511240000000, 0.151125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.098180240000000, 0.510774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.401819760000000, 0.489225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.598180240000000, 0.489225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.123907750000000, 0.894323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 86 coordinates: [ 0.123907750000000, 0.105676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 87 coordinates: [ 0.626511240000000, 0.848874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 88 coordinates: [ 0.598180240000000, 0.989225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 89 coordinates: [ 0.239574000000000, 0.024174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 90 coordinates: [ 0.373488760000000, 0.151125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 91 coordinates: [ 0.500000000000000, 0.862549960000000, 0.896944580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.109914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 93 coordinates: [ 0.626511240000000, 0.348874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 94 coordinates: [ 0.376092250000000, 0.105676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 95 coordinates: [ 0.739574000000000, 0.024174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.637450040000000, 0.396944580000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 97 coordinates: [ 0.500000000000000, 0.362549960000000, 0.603055420000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 98 coordinates: [ 0.623907750000000, 0.894323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 99 coordinates: [ 0.623907750000000, 0.105676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.332135470000000, 0.804954570000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.890085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.137450040000000, 0.103055420000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 103 coordinates: [ 0.401819760000000, 0.010774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 104 coordinates: [ 0.401819760000000, 0.989225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 105 coordinates: [ 0.098180240000000, 0.010774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.832135470000000, 0.695045430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 107 coordinates: [ 0.373488760000000, 0.348874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.667864530000000, 0.195045430000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 109 coordinates: [ 0.260426000000000, 0.975825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 110 coordinates: [ 0.373488760000000, 0.651125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 111 coordinates: [ 0.260426000000000, 0.024174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 112 coordinates: [ 0.239574000000000, 0.975825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.167864530000000, 0.304954570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 114 coordinates: [ 0.876092250000000, 0.894323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 115 coordinates: [ 0.760426000000000, 0.975825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.890085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 117 coordinates: [ 0.901819760000000, 0.010774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 118 coordinates: [ 0.626511240000000, 0.151125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 119 coordinates: [ 0.876092250000000, 0.105676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 120 coordinates: [ 0.760426000000000, 0.024174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 121 coordinates: [ 0.250000000000000, 0.109914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 122 coordinates: [ 0.376092250000000, 0.894323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 123 coordinates: [ 0.373488760000000, 0.848874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 124 coordinates: [ 0.739574000000000, 0.975825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 125 coordinates: [ 0.626511240000000, 0.651125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 126 coordinates: [ 0.598180240000000, 0.010774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 127 coordinates: [ 0.901819760000000, 0.989225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 128 coordinates: [ 0.098180240000000, 0.989225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 84supercell: lattice: - [ 12.721129510000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.157043390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.766729590000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.733390800000000, 0.471047100000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.766609200000000, 0.971047100000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.233390800000000, 0.028952900000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.266609200000000, 0.528952900000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.233390800000000, 0.471047100000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.266609200000000, 0.971047100000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.733390800000000, 0.028952900000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.766609200000000, 0.528952900000000 ] mass: 40.078000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.000000000000000, 0.403968140000000, 0.787898070000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.822093080000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.173733840000000, 0.437962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.673733840000000, 0.437962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.173733840000000, 0.562037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.826266160000000, 0.562037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.177906920000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.826266160000000, 0.437962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.596031860000000, 0.212101930000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.326266160000000, 0.437962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.673733840000000, 0.562037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.322093080000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.326266160000000, 0.562037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.000000000000000, 0.903968140000000, 0.712101930000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.677906920000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.096031860000000, 0.287898070000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.500000000000000, 0.903968140000000, 0.787898070000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 26 coordinates: [ 0.322093080000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 27 coordinates: [ 0.673733840000000, 0.937962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 28 coordinates: [ 0.173733840000000, 0.937962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 29 coordinates: [ 0.673733840000000, 0.062037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 30 coordinates: [ 0.326266160000000, 0.062037230000000, 0.838228200000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 31 coordinates: [ 0.677906920000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 32 coordinates: [ 0.326266160000000, 0.937962770000000, 0.161771800000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.096031860000000, 0.212101930000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 34 coordinates: [ 0.826266160000000, 0.937962770000000, 0.338228200000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 35 coordinates: [ 0.173733840000000, 0.062037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.822093080000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 37 coordinates: [ 0.826266160000000, 0.062037230000000, 0.661771800000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.403968140000000, 0.712101930000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 39 coordinates: [ 0.177906920000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.596031860000000, 0.287898070000000 ] mass: 30.973762 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.623907750000000, 0.394323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.623907750000000, 0.605676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.126511240000000, 0.348874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.098180240000000, 0.489225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.739574000000000, 0.524174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.873488760000000, 0.651125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.362549960000000, 0.896944580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.250000000000000, 0.609914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.126511240000000, 0.848874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.876092250000000, 0.605676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.239574000000000, 0.524174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.137450040000000, 0.396944580000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.862549960000000, 0.603055420000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.123907750000000, 0.394323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.123907750000000, 0.605676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.000000000000000, 0.832135470000000, 0.804954570000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.750000000000000, 0.390085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.637450040000000, 0.103055420000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.901819760000000, 0.510774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.901819760000000, 0.489225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.598180240000000, 0.510774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.332135470000000, 0.695045430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.873488760000000, 0.848874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.167864530000000, 0.195045430000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.760426000000000, 0.475825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.873488760000000, 0.151125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.760426000000000, 0.524174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.739574000000000, 0.475825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.667864530000000, 0.304954570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.376092250000000, 0.394323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.260426000000000, 0.475825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.250000000000000, 0.390085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.401819760000000, 0.510774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.126511240000000, 0.651125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.376092250000000, 0.605676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.260426000000000, 0.524174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.750000000000000, 0.609914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.876092250000000, 0.394323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.873488760000000, 0.348874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.239574000000000, 0.475825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.126511240000000, 0.151125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.098180240000000, 0.510774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.401819760000000, 0.489225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.598180240000000, 0.489225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.123907750000000, 0.894323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 86 coordinates: [ 0.123907750000000, 0.105676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 87 coordinates: [ 0.626511240000000, 0.848874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 88 coordinates: [ 0.598180240000000, 0.989225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 89 coordinates: [ 0.239574000000000, 0.024174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 90 coordinates: [ 0.373488760000000, 0.151125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 91 coordinates: [ 0.500000000000000, 0.862549960000000, 0.896944580000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.109914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 93 coordinates: [ 0.626511240000000, 0.348874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 94 coordinates: [ 0.376092250000000, 0.105676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 95 coordinates: [ 0.739574000000000, 0.024174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.637450040000000, 0.396944580000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 97 coordinates: [ 0.500000000000000, 0.362549960000000, 0.603055420000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 98 coordinates: [ 0.623907750000000, 0.894323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 99 coordinates: [ 0.623907750000000, 0.105676920000000, 0.520948370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.332135470000000, 0.804954570000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.890085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.137450040000000, 0.103055420000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 103 coordinates: [ 0.401819760000000, 0.010774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 104 coordinates: [ 0.401819760000000, 0.989225760000000, 0.770583390000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 105 coordinates: [ 0.098180240000000, 0.010774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.832135470000000, 0.695045430000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 107 coordinates: [ 0.373488760000000, 0.348874320000000, 0.399182140000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.667864530000000, 0.195045430000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 109 coordinates: [ 0.260426000000000, 0.975825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 110 coordinates: [ 0.373488760000000, 0.651125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 111 coordinates: [ 0.260426000000000, 0.024174200000000, 0.096832270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 112 coordinates: [ 0.239574000000000, 0.975825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.167864530000000, 0.304954570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 114 coordinates: [ 0.876092250000000, 0.894323080000000, 0.020948370000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 115 coordinates: [ 0.760426000000000, 0.975825800000000, 0.596832270000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.890085160000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 117 coordinates: [ 0.901819760000000, 0.010774240000000, 0.270583390000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 118 coordinates: [ 0.626511240000000, 0.151125680000000, 0.899182140000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 119 coordinates: [ 0.876092250000000, 0.105676920000000, 0.979051630000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 120 coordinates: [ 0.760426000000000, 0.024174200000000, 0.403167730000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 121 coordinates: [ 0.250000000000000, 0.109914840000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 122 coordinates: [ 0.376092250000000, 0.894323080000000, 0.479051630000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 123 coordinates: [ 0.373488760000000, 0.848874320000000, 0.100817860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 124 coordinates: [ 0.739574000000000, 0.975825800000000, 0.903167730000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 125 coordinates: [ 0.626511240000000, 0.651125680000000, 0.600817860000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 126 coordinates: [ 0.598180240000000, 0.010774240000000, 0.229416610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 127 coordinates: [ 0.901819760000000, 0.989225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 128 coordinates: [ 0.098180240000000, 0.989225760000000, 0.729416610000000 ] mass: 15.999400 reduced_to: 84displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0756218700000000, 0.0001690100000000, 0.0001961800000000 ] - [ -0.0014687800000000, -0.0000039900000000, 0.0001204800000000 ] - [ -0.0010734500000000, 0.0000043900000000, -0.0001234000000000 ] - [ -0.0043677600000000, -0.0000071800000000, -0.0001196200000000 ] - [ 0.0027602300000000, 0.0000034700000000, 0.0001222600000000 ] - [ 0.0009006300000000, -0.0000049000000000, 0.0001218500000000 ] - [ 0.0015200600000000, 0.0000043600000000, -0.0001237300000000 ] - [ 0.0045760400000000, -0.0000023000000000, -0.0001197100000000 ] - [ -0.0035848500000000, 0.0000738000000000, 0.0002388000000000 ] - [ 0.0116431300000000, 0.0186717600000000, 0.0023200500000000 ] - [ -0.0013578300000000, -0.0000697300000000, -0.0016726000000000 ] - [ 0.0039664400000000, 0.0030573100000000, 0.0044842800000000 ] - [ -0.0016745900000000, -0.0010662600000000, 0.0025621900000000 ] - [ -0.0015329300000000, 0.0011196200000000, -0.0022851700000000 ] - [ 0.0122137800000000, -0.0187784600000000, -0.0023022100000000 ] - [ -0.0012047300000000, 0.0000335600000000, 0.0014094000000000 ] - [ -0.0039375200000000, -0.0000314200000000, -0.0002013600000000 ] - [ 0.0040917300000000, -0.0031246900000000, -0.0042366300000000 ] - [ 0.0049529700000000, -0.0002737100000000, -0.0053416100000000 ] - [ 0.0006935500000000, -0.0001370700000000, 0.0000631000000000 ] - [ 0.0050722300000000, 0.0003060100000000, 0.0050912100000000 ] - [ -0.0035538500000000, 0.0000368000000000, -0.0002901200000000 ] - [ 0.0012317900000000, 0.0001375400000000, -0.0000603900000000 ] - [ -0.0111777300000000, -0.0000669000000000, 0.0002403400000000 ] - [ 0.0018874800000000, 0.0000774500000000, 0.0002410000000000 ] - [ 0.0039084600000000, 0.0018179500000000, 0.0034611900000000 ] - [ 0.0038186800000000, -0.0023349700000000, 0.0033214900000000 ] - [ 0.0073610400000000, 0.0157192600000000, -0.0127262300000000 ] - [ 0.0010455800000000, 0.0000528900000000, -0.0002485400000000 ] - [ 0.0011625600000000, -0.0000018000000000, 0.0005145700000000 ] - [ 0.0044485700000000, -0.0018001600000000, -0.0034495800000000 ] - [ 0.0039461100000000, 0.0022907200000000, -0.0036022600000000 ] - [ 0.0037135700000000, -0.0000726500000000, -0.0002405800000000 ] - [ 0.0074314100000000, -0.0156660900000000, 0.0129191400000000 ] - [ -0.0021259600000000, 0.0016099100000000, 0.0029004200000000 ] - [ -0.0012316300000000, -0.0001779000000000, 0.0011260300000000 ] - [ -0.0019593300000000, -0.0015723900000000, -0.0031406200000000 ] - [ 0.0044982000000000, 0.0000707900000000, -0.0002356300000000 ] - [ -0.0007084600000000, 0.0001732600000000, -0.0011334100000000 ] - [ 0.0047043700000000, -0.0000749400000000, 0.0002325700000000 ] - [ -0.0003884700000000, -0.0002060100000000, -0.0001051400000000 ] - [ -0.0004051600000000, 0.0000791500000000, 0.0001318800000000 ] - [ 0.0006023900000000, 0.0001532300000000, 0.0003409700000000 ] - [ 0.0016311500000000, 0.0014016700000000, -0.0005622800000000 ] - [ -0.0048216600000000, -0.0037040900000000, -0.0041156400000000 ] - [ 0.0005674900000000, 0.0002454900000000, 0.0005495500000000 ] - [ 0.0006792100000000, 0.0001228000000000, -0.0001536100000000 ] - [ 0.0003776900000000, 0.0004024700000000, -0.0020172100000000 ] - [ 0.0133986000000000, 0.0065150500000000, -0.0044636400000000 ] - [ 0.0134320400000000, 0.0071615100000000, -0.0052048800000000 ] - [ -0.0000492300000000, -0.0000550900000000, 0.0002558700000000 ] - [ 0.0021696100000000, -0.0001213400000000, -0.0001558700000000 ] - [ 0.0039199400000000, 0.0000816000000000, 0.0001115300000000 ] - [ 0.0009380900000000, 0.0070146100000000, 0.0011147100000000 ] - [ 0.0140539600000000, -0.0079059400000000, 0.0053473400000000 ] - [ 0.0007451700000000, 0.0000157500000000, 0.0002565500000000 ] - [ 0.0004922400000000, -0.0004180100000000, -0.0017104400000000 ] - [ 0.0005057300000000, -0.0001280300000000, 0.0001372500000000 ] - [ 0.0017393200000000, 0.0008410000000000, -0.0002805000000000 ] - [ 0.0016142800000000, -0.0008165200000000, 0.0004432000000000 ] - [ -0.0027187100000000, 0.0008832600000000, -0.0011195300000000 ] - [ 0.0010722800000000, 0.0000176400000000, -0.0002368900000000 ] - [ 0.0128305900000000, -0.0062511900000000, 0.0041547800000000 ] - [ 0.0019830700000000, -0.0000167700000000, -0.0002346500000000 ] - [ -0.0002937400000000, -0.0001415700000000, 0.0007098000000000 ] - [ 0.0008043300000000, 0.0005426000000000, 0.0003965500000000 ] - [ -0.0002137300000000, -0.0001459400000000, -0.0005101700000000 ] - [ -0.0050383100000000, -0.0013308600000000, 0.0034481700000000 ] - [ 0.0039262400000000, 0.0000116900000000, 0.0003153900000000 ] - [ -0.0005151900000000, 0.0003291800000000, -0.0000022900000000 ] - [ -0.0051782200000000, 0.0015265700000000, -0.0036933200000000 ] - [ 0.0005040500000000, 0.0003145700000000, 0.0017222300000000 ] - [ -0.0027305500000000, -0.0014643700000000, 0.0010049600000000 ] - [ 0.0006901700000000, -0.0000380400000000, -0.0005407000000000 ] - [ -0.0005311500000000, -0.0002009000000000, -0.0000237600000000 ] - [ -0.0049854200000000, 0.0035188100000000, 0.0043718800000000 ] - [ 0.0003697900000000, -0.0002980200000000, 0.0020058300000000 ] - [ 0.0008093300000000, -0.0068788200000000, -0.0010088100000000 ] - [ 0.0004825400000000, -0.0003704700000000, -0.0003545100000000 ] - [ -0.0001335400000000, 0.0003427500000000, -0.0004597500000000 ] - [ 0.0009259600000000, -0.0003231600000000, -0.0004148000000000 ] - [ 0.0017855200000000, -0.0014601900000000, 0.0003859300000000 ] - [ -0.0027699300000000, 0.0019633500000000, -0.0011515200000000 ] - [ -0.0027561400000000, -0.0013735800000000, 0.0012665400000000 ] - [ 0.0005696200000000, 0.0001634500000000, 0.0003345500000000 ] - [ 0.0005402600000000, -0.0003937100000000, 0.0002014300000000 ] - [ -0.0011785800000000, -0.0003555900000000, -0.0009929300000000 ] - [ -0.0009120600000000, -0.0001908200000000, -0.0000071500000000 ] - [ -0.0041833000000000, -0.0039808000000000, -0.0010467400000000 ] - [ -0.0004676300000000, -0.0000513300000000, -0.0001171100000000 ] - [ -0.0004892000000000, 0.0001203700000000, -0.0001539200000000 ] - [ -0.0002839800000000, 0.0001952600000000, 0.0008983200000000 ] - [ -0.0015522800000000, -0.0013548100000000, -0.0003103600000000 ] - [ -0.0015825300000000, -0.0013633200000000, -0.0006356400000000 ] - [ 0.0003444500000000, 0.0004616200000000, -0.0014733200000000 ] - [ -0.0015933800000000, -0.0001204500000000, -0.0001508400000000 ] - [ -0.0011775600000000, 0.0001230700000000, 0.0001525500000000 ] - [ -0.0021466900000000, 0.0002037400000000, 0.0007624300000000 ] - [ -0.0014565400000000, 0.0012389300000000, 0.0005242500000000 ] - [ -0.0007755100000000, 0.0000179400000000, 0.0002344400000000 ] - [ -0.0046882400000000, -0.0019843400000000, 0.0057986900000000 ] - [ -0.0007317900000000, -0.0001218600000000, 0.0001555100000000 ] - [ -0.0025371000000000, -0.0019584400000000, 0.0001631900000000 ] - [ -0.0009215900000000, 0.0007709500000000, -0.0001132100000000 ] - [ 0.0050397400000000, -0.0074327000000000, 0.0038380700000000 ] - [ -0.0008528200000000, 0.0000131300000000, -0.0002395500000000 ] - [ -0.0016699300000000, 0.0011459600000000, 0.0003237800000000 ] - [ -0.0009839300000000, -0.0000167200000000, -0.0002330500000000 ] - [ -0.0002218900000000, -0.0000113400000000, 0.0002998100000000 ] - [ -0.0022348200000000, -0.0000938500000000, -0.0008198200000000 ] - [ 0.0001929000000000, -0.0006634700000000, 0.0012299400000000 ] - [ 0.0004566600000000, -0.0013527700000000, -0.0017378700000000 ] - [ -0.0009750900000000, -0.0000152100000000, 0.0002368600000000 ] - [ 0.0004375200000000, -0.0000393400000000, -0.0004393000000000 ] - [ 0.0002865100000000, 0.0015443500000000, 0.0014704300000000 ] - [ -0.0046845800000000, 0.0018736500000000, -0.0057935100000000 ] - [ 0.0050227600000000, 0.0068323800000000, -0.0039457600000000 ] - [ -0.0003533700000000, 0.0002669900000000, 0.0001303900000000 ] - [ 0.0004106400000000, 0.0002737600000000, -0.0000902900000000 ] - [ -0.0043401100000000, 0.0037828800000000, 0.0012997800000000 ] - [ -0.0002753100000000, -0.0000890700000000, -0.0008979800000000 ] - [ -0.0022753700000000, -0.0000959800000000, -0.0006580200000000 ] - [ -0.0012937300000000, 0.0001393100000000, 0.0009840600000000 ] - [ -0.0000684000000000, 0.0002124600000000, -0.0000482000000000 ] - [ -0.0021164500000000, 0.0003148000000000, 0.0007985500000000 ] - [ -0.0025235500000000, 0.0013728100000000, -0.0000422000000000 ] - [ 0.0018539900000000, -0.0009765300000000, 0.0002384400000000 ] - [ 0.0019032700000000, 0.0015964300000000, -0.0001128500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0950504700000000, -0.0040757500000000 ] - [ 0.0000000000000000, -0.0039829200000000, 0.0025444400000000 ] - [ 0.0000000000000000, 0.0030307500000000, -0.0007176600000000 ] - [ 0.0000000000000000, 0.0077831200000000, -0.0008002700000000 ] - [ 0.0000000000000000, 0.0035706200000000, -0.0001844600000000 ] - [ 0.0000000000000000, 0.0019190000000000, -0.0000926000000000 ] - [ 0.0000000000000000, -0.0021977600000000, -0.0002729200000000 ] - [ 0.0000000000000000, -0.0037908400000000, 0.0005933900000000 ] - [ 0.0000000000000000, 0.0022673000000000, -0.0016776800000000 ] - [ 0.0162838900000000, 0.0187175600000000, 0.0018217700000000 ] - [ -0.0021171400000000, 0.0023861400000000, 0.0035441400000000 ] - [ 0.0036796600000000, 0.0034899500000000, 0.0034044300000000 ] - [ -0.0000183300000000, -0.0011016300000000, -0.0027298800000000 ] - [ 0.0000183300000000, -0.0011016300000000, -0.0027298800000000 ] - [ -0.0162838900000000, 0.0187175600000000, 0.0018217700000000 ] - [ 0.0021171400000000, 0.0023861400000000, 0.0035441400000000 ] - [ 0.0000000000000000, 0.0070545000000000, 0.0120875300000000 ] - [ -0.0036796600000000, 0.0034899500000000, 0.0034044300000000 ] - [ 0.0042840200000000, -0.0031643000000000, -0.0046423500000000 ] - [ -0.0016752300000000, -0.0000252400000000, 0.0005442600000000 ] - [ -0.0042840200000000, -0.0031643000000000, -0.0046423500000000 ] - [ 0.0000000000000000, 0.0086456700000000, 0.0185841000000000 ] - [ 0.0016752300000000, -0.0000252400000000, 0.0005442600000000 ] - [ 0.0000000000000000, 0.0076292300000000, -0.0010049800000000 ] - [ 0.0000000000000000, -0.0014343200000000, 0.0002451100000000 ] - [ 0.0049295600000000, 0.0010528300000000, 0.0024523700000000 ] - [ -0.0032323200000000, 0.0009585600000000, -0.0035271400000000 ] - [ 0.0110266200000000, 0.0127563600000000, -0.0115214500000000 ] - [ -0.0018101300000000, 0.0005154000000000, 0.0013155400000000 ] - [ 0.0018101300000000, 0.0005154000000000, 0.0013155400000000 ] - [ -0.0049295600000000, 0.0010528300000000, 0.0024523700000000 ] - [ 0.0032323200000000, 0.0009585600000000, -0.0035271400000000 ] - [ 0.0000000000000000, 0.0025475900000000, -0.0004793000000000 ] - [ -0.0110266200000000, 0.0127563600000000, -0.0115214500000000 ] - [ 0.0034793400000000, 0.0057667900000000, 0.0000020800000000 ] - [ 0.0000859300000000, 0.0002815700000000, -0.0007391800000000 ] - [ -0.0034793400000000, 0.0057667900000000, 0.0000020800000000 ] - [ 0.0000000000000000, 0.0026028000000000, -0.0008316700000000 ] - [ -0.0000859300000000, 0.0002815700000000, -0.0007391800000000 ] - [ 0.0000000000000000, -0.0031821000000000, 0.0008236300000000 ] - [ -0.0004386800000000, -0.0004694800000000, -0.0002426600000000 ] - [ -0.0004496600000000, 0.0005670600000000, 0.0000867300000000 ] - [ -0.0001386600000000, -0.0016685200000000, -0.0010226900000000 ] - [ 0.0000049200000000, 0.0001095800000000, 0.0011703100000000 ] - [ -0.0053983900000000, -0.0033052900000000, -0.0045006700000000 ] - [ 0.0003597400000000, 0.0013196700000000, 0.0004675100000000 ] - [ 0.0000000000000000, -0.0009074200000000, 0.0007758100000000 ] - [ -0.0002197100000000, 0.0006269500000000, 0.0017632500000000 ] - [ 0.0073480900000000, 0.0078007800000000, -0.0030746900000000 ] - [ 0.0081650000000000, 0.0100025300000000, -0.0048561700000000 ] - [ 0.0011855000000000, -0.0000655800000000, -0.0013931400000000 ] - [ 0.0000000000000000, -0.0036053300000000, -0.0010021000000000 ] - [ 0.0000000000000000, 0.0147786300000000, 0.0102869100000000 ] - [ 0.0011083900000000, -0.0061822300000000, -0.0003458400000000 ] - [ -0.0081650000000000, 0.0100025300000000, -0.0048561700000000 ] - [ 0.0000000000000000, 0.0014435500000000, -0.0074003600000000 ] - [ -0.0003112800000000, -0.0010074900000000, -0.0013351500000000 ] - [ 0.0000000000000000, 0.0002871300000000, -0.0048360000000000 ] - [ -0.0021527600000000, -0.0029714700000000, -0.0022556600000000 ] - [ -0.0000049200000000, 0.0001095800000000, 0.0011703100000000 ] - [ -0.0015882900000000, 0.0005121300000000, -0.0009593200000000 ] - [ 0.0000000000000000, -0.0013526900000000, 0.0003672000000000 ] - [ -0.0073480900000000, 0.0078007800000000, -0.0030746900000000 ] - [ 0.0000000000000000, -0.0025939000000000, 0.0017672900000000 ] - [ -0.0004626900000000, 0.0001299200000000, 0.0006891800000000 ] - [ -0.0001533300000000, -0.0023997600000000, 0.0003908400000000 ] - [ -0.0011855000000000, -0.0000655800000000, -0.0013931400000000 ] - [ -0.0057079500000000, -0.0012718600000000, 0.0041693200000000 ] - [ 0.0000000000000000, 0.0054551900000000, 0.0058962700000000 ] - [ 0.0004386800000000, -0.0004694800000000, -0.0002426600000000 ] - [ 0.0057079500000000, -0.0012718600000000, 0.0041693200000000 ] - [ 0.0003112800000000, -0.0010074900000000, -0.0013351500000000 ] - [ 0.0015882900000000, 0.0005121300000000, -0.0009593200000000 ] - [ -0.0003597400000000, 0.0013196700000000, 0.0004675100000000 ] - [ 0.0004496600000000, 0.0005670600000000, 0.0000867300000000 ] - [ 0.0053983900000000, -0.0033052900000000, -0.0045006700000000 ] - [ 0.0002197100000000, 0.0006269500000000, 0.0017632500000000 ] - [ -0.0011083900000000, -0.0061822300000000, -0.0003458400000000 ] - [ 0.0001386600000000, -0.0016685200000000, -0.0010226900000000 ] - [ 0.0004626900000000, 0.0001299200000000, 0.0006891800000000 ] - [ 0.0001533300000000, -0.0023997600000000, 0.0003908400000000 ] - [ 0.0021527600000000, -0.0029714700000000, -0.0022556600000000 ] - [ 0.0012855800000000, -0.0003174200000000, 0.0009170200000000 ] - [ -0.0012855800000000, -0.0003174200000000, 0.0009170200000000 ] - [ 0.0001977500000000, 0.0004467000000000, 0.0001196600000000 ] - [ 0.0003026500000000, -0.0007132300000000, 0.0000581500000000 ] - [ 0.0010637100000000, 0.0007215700000000, 0.0010191300000000 ] - [ 0.0006380500000000, 0.0006882900000000, -0.0002154400000000 ] - [ -0.0040963400000000, -0.0034453600000000, -0.0013146900000000 ] - [ -0.0006003700000000, -0.0005953300000000, -0.0003404900000000 ] - [ 0.0000000000000000, 0.0007231200000000, -0.0002981500000000 ] - [ 0.0016244000000000, -0.0008071000000000, -0.0013710000000000 ] - [ -0.0013072600000000, -0.0019847800000000, -0.0000734200000000 ] - [ -0.0015138400000000, -0.0017272900000000, -0.0003449200000000 ] - [ -0.0000077400000000, -0.0005389200000000, 0.0010976100000000 ] - [ 0.0000000000000000, 0.0010766200000000, -0.0000121900000000 ] - [ 0.0000000000000000, -0.0009076600000000, 0.0000314400000000 ] - [ 0.0018555600000000, 0.0010519500000000, -0.0005947500000000 ] - [ 0.0015138400000000, -0.0017272900000000, -0.0003449200000000 ] - [ 0.0000000000000000, -0.0010029800000000, 0.0010308900000000 ] - [ -0.0050557200000000, -0.0011360800000000, 0.0060471700000000 ] - [ 0.0000000000000000, -0.0011007500000000, 0.0007183500000000 ] - [ -0.0013816200000000, -0.0014496200000000, 0.0003521100000000 ] - [ -0.0006380500000000, 0.0006882900000000, -0.0002154400000000 ] - [ 0.0012447800000000, -0.0049093100000000, 0.0022746700000000 ] - [ 0.0000000000000000, 0.0009041200000000, 0.0000269200000000 ] - [ 0.0013072600000000, -0.0019847800000000, -0.0000734200000000 ] - [ 0.0000000000000000, 0.0012434200000000, -0.0011118200000000 ] - [ -0.0004330400000000, -0.0000954700000000, 0.0001006200000000 ] - [ 0.0014270600000000, 0.0017438700000000, 0.0002928000000000 ] - [ 0.0000077400000000, -0.0005389200000000, 0.0010976100000000 ] - [ -0.0011794300000000, -0.0011778000000000, -0.0004491300000000 ] - [ 0.0000000000000000, -0.0012200000000000, -0.0002593800000000 ] - [ -0.0001977500000000, 0.0004467000000000, 0.0001196600000000 ] - [ 0.0011794300000000, -0.0011778000000000, -0.0004491300000000 ] - [ 0.0050557200000000, -0.0011360800000000, 0.0060471700000000 ] - [ -0.0012447800000000, -0.0049093100000000, 0.0022746700000000 ] - [ 0.0006003700000000, -0.0005953300000000, -0.0003404900000000 ] - [ -0.0003026500000000, -0.0007132300000000, 0.0000581500000000 ] - [ 0.0040963400000000, -0.0034453600000000, -0.0013146900000000 ] - [ -0.0016244000000000, -0.0008071000000000, -0.0013710000000000 ] - [ -0.0018555600000000, 0.0010519500000000, -0.0005947500000000 ] - [ -0.0010637100000000, 0.0007215700000000, 0.0010191300000000 ] - [ 0.0004330400000000, -0.0000954700000000, 0.0001006200000000 ] - [ -0.0014270600000000, 0.0017438700000000, 0.0002928000000000 ] - [ 0.0013816200000000, -0.0014496200000000, 0.0003521100000000 ] - [ 0.0037866600000000, -0.0044322000000000, -0.0016118000000000 ] - [ -0.0037866600000000, -0.0044322000000000, -0.0016118000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0950459900000000, 0.0038322000000000 ] - [ 0.0000000000000000, 0.0039625500000000, -0.0022911300000000 ] - [ 0.0000000000000000, -0.0030175200000000, 0.0004778400000000 ] - [ 0.0000000000000000, -0.0077985600000000, 0.0005659100000000 ] - [ 0.0000000000000000, -0.0035606400000000, 0.0004236600000000 ] - [ 0.0000000000000000, -0.0019267100000000, 0.0003334500000000 ] - [ 0.0000000000000000, 0.0022062200000000, 0.0000339600000000 ] - [ 0.0000000000000000, 0.0037794100000000, -0.0008339100000000 ] - [ 0.0000000000000000, -0.0021124400000000, 0.0021650900000000 ] - [ -0.0169355800000000, -0.0187730300000000, -0.0017970000000000 ] - [ 0.0019745700000000, -0.0024228100000000, -0.0038094200000000 ] - [ -0.0038116200000000, -0.0035416900000000, -0.0031489200000000 ] - [ -0.0001073000000000, 0.0011578100000000, 0.0030038500000000 ] - [ 0.0001073000000000, 0.0011578100000000, 0.0030038500000000 ] - [ 0.0169355800000000, -0.0187730300000000, -0.0017970000000000 ] - [ -0.0019745700000000, -0.0024228100000000, -0.0038094200000000 ] - [ 0.0000000000000000, -0.0071218300000000, -0.0125575900000000 ] - [ 0.0038116200000000, -0.0035416900000000, -0.0031489200000000 ] - [ -0.0044122700000000, 0.0032148700000000, 0.0043731900000000 ] - [ 0.0011446900000000, 0.0000269900000000, -0.0005396400000000 ] - [ 0.0044122700000000, 0.0032148700000000, 0.0043731900000000 ] - [ 0.0000000000000000, -0.0084558500000000, -0.0189368400000000 ] - [ -0.0011446900000000, 0.0000269900000000, -0.0005396400000000 ] - [ 0.0000000000000000, -0.0077737300000000, 0.0014532600000000 ] - [ 0.0000000000000000, 0.0015778600000000, 0.0002306900000000 ] - [ -0.0054491300000000, -0.0010561200000000, -0.0024614300000000 ] - [ 0.0031038200000000, -0.0010128000000000, 0.0032580600000000 ] - [ -0.0110767500000000, -0.0127668400000000, 0.0117367600000000 ] - [ 0.0016775100000000, -0.0004677900000000, -0.0010420000000000 ] - [ -0.0016775100000000, -0.0004677900000000, -0.0010420000000000 ] - [ 0.0054491300000000, -0.0010561200000000, -0.0024614300000000 ] - [ -0.0031038200000000, -0.0010128000000000, 0.0032580600000000 ] - [ 0.0000000000000000, -0.0026964300000000, 0.0000031500000000 ] - [ 0.0110767500000000, -0.0127668400000000, 0.0117367600000000 ] - [ -0.0035948600000000, -0.0057156200000000, -0.0002587500000000 ] - [ -0.0006130100000000, -0.0002850700000000, 0.0007419700000000 ] - [ 0.0035948600000000, -0.0057156200000000, -0.0002587500000000 ] - [ 0.0000000000000000, -0.0024522500000000, 0.0003576600000000 ] - [ 0.0006130100000000, -0.0002850700000000, 0.0007419700000000 ] - [ 0.0000000000000000, 0.0030372200000000, -0.0003490300000000 ] - [ 0.0005646400000000, 0.0005856300000000, 0.0001321400000000 ] - [ 0.0005761200000000, -0.0006851000000000, 0.0000227400000000 ] - [ 0.0002532200000000, 0.0014405600000000, 0.0010096300000000 ] - [ 0.0000031500000000, 0.0004616200000000, -0.0013004700000000 ] - [ 0.0055707900000000, 0.0031191900000000, 0.0047605400000000 ] - [ -0.0004734300000000, -0.0010982900000000, -0.0004595300000000 ] - [ 0.0000000000000000, 0.0011446800000000, -0.0010909300000000 ] - [ 0.0002197900000000, -0.0005095700000000, -0.0017649400000000 ] - [ -0.0068257800000000, -0.0077654300000000, 0.0028575000000000 ] - [ -0.0089050900000000, -0.0106141000000000, 0.0049883800000000 ] - [ -0.0010214100000000, -0.0001250100000000, 0.0011390800000000 ] - [ 0.0000000000000000, 0.0033654600000000, 0.0007050900000000 ] - [ 0.0000000000000000, -0.0140874200000000, -0.0093528300000000 ] - [ -0.0010008300000000, 0.0062993900000000, 0.0004505400000000 ] - [ 0.0089050900000000, -0.0106141000000000, 0.0049883800000000 ] - [ 0.0000000000000000, -0.0014144400000000, 0.0078470700000000 ] - [ 0.0003049300000000, 0.0008856300000000, 0.0013415100000000 ] - [ 0.0000000000000000, -0.0005345200000000, 0.0051082600000000 ] - [ 0.0021139900000000, 0.0023612800000000, 0.0023736400000000 ] - [ -0.0000031500000000, 0.0004616200000000, -0.0013004700000000 ] - [ 0.0016008500000000, -0.0010891200000000, 0.0008367900000000 ] - [ 0.0000000000000000, 0.0013818800000000, -0.0008437000000000 ] - [ 0.0068257800000000, -0.0077654300000000, 0.0028575000000000 ] - [ 0.0000000000000000, 0.0025651200000000, -0.0022262300000000 ] - [ 0.0003039500000000, 0.0000582400000000, -0.0004404000000000 ] - [ 0.0000455000000000, 0.0026270500000000, -0.0004069500000000 ] - [ 0.0010214100000000, -0.0001250100000000, 0.0011390800000000 ] - [ 0.0058558100000000, 0.0014443200000000, -0.0044150600000000 ] - [ 0.0000000000000000, -0.0054903400000000, -0.0056051900000000 ] - [ -0.0005646400000000, 0.0005856300000000, 0.0001321400000000 ] - [ -0.0058558100000000, 0.0014443200000000, -0.0044150600000000 ] - [ -0.0003049300000000, 0.0008856300000000, 0.0013415100000000 ] - [ -0.0016008500000000, -0.0010891200000000, 0.0008367900000000 ] - [ 0.0004734300000000, -0.0010982900000000, -0.0004595300000000 ] - [ -0.0005761200000000, -0.0006851000000000, 0.0000227400000000 ] - [ -0.0055707900000000, 0.0031191900000000, 0.0047605400000000 ] - [ -0.0002197900000000, -0.0005095700000000, -0.0017649400000000 ] - [ 0.0010008300000000, 0.0062993900000000, 0.0004505400000000 ] - [ -0.0002532200000000, 0.0014405600000000, 0.0010096300000000 ] - [ -0.0003039500000000, 0.0000582400000000, -0.0004404000000000 ] - [ -0.0000455000000000, 0.0026270500000000, -0.0004069500000000 ] - [ -0.0021139900000000, 0.0023612800000000, 0.0023736400000000 ] - [ -0.0012961300000000, 0.0008923700000000, -0.0007924700000000 ] - [ 0.0012961300000000, 0.0008923700000000, -0.0007924700000000 ] - [ -0.0000704700000000, -0.0003282300000000, -0.0002311600000000 ] - [ -0.0001763900000000, 0.0005988600000000, 0.0000514100000000 ] - [ -0.0009518900000000, -0.0009456800000000, -0.0010298300000000 ] - [ -0.0006247600000000, -0.0001115200000000, 0.0000894600000000 ] - [ 0.0042598700000000, 0.0032723000000000, 0.0015711400000000 ] - [ 0.0004871100000000, 0.0008201700000000, 0.0003498900000000 ] - [ 0.0000000000000000, -0.0004861200000000, -0.0000135300000000 ] - [ -0.0016207000000000, 0.0009296900000000, 0.0013653400000000 ] - [ 0.0014213000000000, 0.0017616800000000, 0.0000862400000000 ] - [ 0.0013866000000000, 0.0016136700000000, 0.0002366800000000 ] - [ 0.0001681800000000, 0.0003517200000000, -0.0013500300000000 ] - [ 0.0000000000000000, -0.0013147800000000, -0.0002980900000000 ] - [ 0.0000000000000000, 0.0011436700000000, 0.0002767500000000 ] - [ -0.0017278900000000, -0.0009337000000000, 0.0007056400000000 ] - [ -0.0013866000000000, 0.0016136700000000, 0.0002366800000000 ] - [ 0.0000000000000000, 0.0010323900000000, -0.0005649600000000 ] - [ 0.0050557600000000, 0.0010164100000000, -0.0060496500000000 ] - [ 0.0000000000000000, 0.0008653600000000, -0.0004081000000000 ] - [ 0.0013704700000000, 0.0008755900000000, -0.0002259300000000 ] - [ 0.0006247600000000, -0.0001115200000000, 0.0000894600000000 ] - [ -0.0012423600000000, 0.0043399600000000, -0.0023991600000000 ] - [ 0.0000000000000000, -0.0008744100000000, -0.0004944600000000 ] - [ -0.0014213000000000, 0.0017616800000000, 0.0000862400000000 ] - [ 0.0000000000000000, -0.0012744000000000, 0.0006467100000000 ] - [ 0.0002741200000000, 0.0002852100000000, 0.0001487400000000 ] - [ -0.0015398400000000, -0.0015226500000000, -0.0003039900000000 ] - [ -0.0001681800000000, 0.0003517200000000, -0.0013500300000000 ] - [ 0.0013317400000000, 0.0013659800000000, 0.0001987200000000 ] - [ 0.0000000000000000, 0.0011935600000000, 0.0007296900000000 ] - [ 0.0000704700000000, -0.0003282300000000, -0.0002311600000000 ] - [ -0.0013317400000000, 0.0013659800000000, 0.0001987200000000 ] - [ -0.0050557600000000, 0.0010164100000000, -0.0060496500000000 ] - [ 0.0012423600000000, 0.0043399600000000, -0.0023991600000000 ] - [ -0.0004871100000000, 0.0008201700000000, 0.0003498900000000 ] - [ 0.0001763900000000, 0.0005988600000000, 0.0000514100000000 ] - [ -0.0042598700000000, 0.0032723000000000, 0.0015711400000000 ] - [ 0.0016207000000000, 0.0009296900000000, 0.0013653400000000 ] - [ 0.0017278900000000, -0.0009337000000000, 0.0007056400000000 ] - [ 0.0009518900000000, -0.0009456800000000, -0.0010298300000000 ] - [ -0.0002741200000000, 0.0002852100000000, 0.0001487400000000 ] - [ 0.0015398400000000, -0.0015226500000000, -0.0003039900000000 ] - [ -0.0013704700000000, 0.0008755900000000, -0.0002259300000000 ] - [ -0.0038018600000000, 0.0050094900000000, 0.0017352000000000 ] - [ 0.0038018600000000, 0.0050094900000000, 0.0017352000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0040858400000000, -0.0863111700000000 ] - [ 0.0000000000000000, -0.0024175400000000, 0.0071142200000000 ] - [ 0.0000000000000000, 0.0005987900000000, 0.0019711700000000 ] - [ 0.0000000000000000, -0.0006812900000000, -0.0019209900000000 ] - [ 0.0000000000000000, -0.0003001600000000, -0.0007445900000000 ] - [ 0.0000000000000000, 0.0002076600000000, 0.0011278300000000 ] - [ 0.0000000000000000, 0.0001593100000000, 0.0007998400000000 ] - [ 0.0000000000000000, 0.0007090600000000, -0.0013700000000000 ] - [ 0.0000000000000000, -0.0016552700000000, 0.0027841500000000 ] - [ -0.0052942600000000, -0.0057494500000000, -0.0052761400000000 ] - [ -0.0063901600000000, 0.0037960700000000, 0.0029356800000000 ] - [ 0.0007987400000000, -0.0012098400000000, -0.0030882300000000 ] - [ 0.0013122900000000, -0.0013653800000000, 0.0040500100000000 ] - [ -0.0013122900000000, -0.0013653800000000, 0.0040500100000000 ] - [ 0.0052942600000000, -0.0057494500000000, -0.0052761400000000 ] - [ 0.0063901600000000, 0.0037960700000000, 0.0029356800000000 ] - [ 0.0000000000000000, 0.0218645300000000, 0.0228286000000000 ] - [ -0.0007987400000000, -0.0012098400000000, -0.0030882300000000 ] - [ -0.0024137700000000, -0.0004505600000000, 0.0006794400000000 ] - [ -0.0009906000000000, 0.0004221800000000, 0.0034281200000000 ] - [ 0.0024137700000000, -0.0004505600000000, 0.0006794400000000 ] - [ 0.0000000000000000, 0.0155565300000000, 0.0231954400000000 ] - [ 0.0009906000000000, 0.0004221800000000, 0.0034281200000000 ] - [ 0.0000000000000000, -0.0045165600000000, -0.0014288800000000 ] - [ 0.0000000000000000, -0.0001716500000000, 0.0010903500000000 ] - [ -0.0006619000000000, 0.0004302300000000, -0.0061467800000000 ] - [ 0.0019015200000000, -0.0016357200000000, 0.0024972100000000 ] - [ -0.0077844100000000, -0.0100795200000000, 0.0044161600000000 ] - [ -0.0012895900000000, -0.0004366800000000, 0.0022326500000000 ] - [ 0.0012895900000000, -0.0004366800000000, 0.0022326500000000 ] - [ 0.0006619000000000, 0.0004302300000000, -0.0061467800000000 ] - [ -0.0019015200000000, -0.0016357200000000, 0.0024972100000000 ] - [ 0.0000000000000000, -0.0012048800000000, -0.0000252700000000 ] - [ 0.0077844100000000, -0.0100795200000000, 0.0044161600000000 ] - [ 0.0062480400000000, 0.0043178500000000, -0.0031761300000000 ] - [ -0.0003010600000000, 0.0000277200000000, 0.0030798700000000 ] - [ -0.0062480400000000, 0.0043178500000000, -0.0031761300000000 ] - [ 0.0000000000000000, -0.0010578700000000, -0.0001306900000000 ] - [ 0.0003010600000000, 0.0000277200000000, 0.0030798700000000 ] - [ 0.0000000000000000, 0.0002277100000000, -0.0006432100000000 ] - [ -0.0002986100000000, -0.0002033600000000, -0.0007217900000000 ] - [ -0.0000463900000000, -0.0000032700000000, -0.0007221700000000 ] - [ 0.0007434100000000, -0.0015864500000000, -0.0014238300000000 ] - [ -0.0002790800000000, 0.0007792700000000, -0.0012682900000000 ] - [ 0.0029137900000000, 0.0011752000000000, 0.0039414000000000 ] - [ 0.0000712300000000, 0.0004233100000000, -0.0016604100000000 ] - [ 0.0000000000000000, 0.0007295300000000, -0.0017949300000000 ] - [ -0.0003144600000000, 0.0006034900000000, -0.0009693400000000 ] - [ -0.0053766400000000, -0.0037990900000000, 0.0059551900000000 ] - [ -0.0036310900000000, -0.0026780000000000, 0.0063784600000000 ] - [ 0.0024242800000000, -0.0001251700000000, -0.0024776600000000 ] - [ 0.0000000000000000, 0.0013328300000000, 0.0018399600000000 ] - [ 0.0000000000000000, 0.0093233000000000, 0.0111880100000000 ] - [ -0.0003090400000000, 0.0026011200000000, 0.0015323800000000 ] - [ 0.0036310900000000, -0.0026780000000000, 0.0063784600000000 ] - [ 0.0000000000000000, -0.0005414100000000, -0.0079169900000000 ] - [ -0.0023659200000000, -0.0004175200000000, 0.0019227000000000 ] - [ 0.0000000000000000, -0.0014396500000000, -0.0085330500000000 ] - [ -0.0069420900000000, -0.0084330600000000, -0.0038457300000000 ] - [ 0.0002790800000000, 0.0007792700000000, -0.0012682900000000 ] - [ 0.0000430700000000, -0.0002702300000000, 0.0005860900000000 ] - [ 0.0000000000000000, 0.0002497400000000, -0.0008176400000000 ] - [ 0.0053766400000000, -0.0037990900000000, 0.0059551900000000 ] - [ 0.0000000000000000, 0.0008013200000000, -0.0006355700000000 ] - [ 0.0010907100000000, 0.0006735900000000, -0.0018014200000000 ] - [ 0.0006131700000000, -0.0009394300000000, 0.0010307400000000 ] - [ -0.0024242800000000, -0.0001251700000000, -0.0024776600000000 ] - [ 0.0014618400000000, 0.0008393100000000, -0.0006081700000000 ] - [ 0.0000000000000000, 0.0070950000000000, 0.0257828200000000 ] - [ 0.0002986100000000, -0.0002033600000000, -0.0007217900000000 ] - [ -0.0014618400000000, 0.0008393100000000, -0.0006081700000000 ] - [ 0.0023659200000000, -0.0004175200000000, 0.0019227000000000 ] - [ -0.0000430700000000, -0.0002702300000000, 0.0005860900000000 ] - [ -0.0000712300000000, 0.0004233100000000, -0.0016604100000000 ] - [ 0.0000463900000000, -0.0000032700000000, -0.0007221700000000 ] - [ -0.0029137900000000, 0.0011752000000000, 0.0039414000000000 ] - [ 0.0003144600000000, 0.0006034900000000, -0.0009693400000000 ] - [ 0.0003090400000000, 0.0026011200000000, 0.0015323800000000 ] - [ -0.0007434100000000, -0.0015864500000000, -0.0014238300000000 ] - [ -0.0010907100000000, 0.0006735900000000, -0.0018014200000000 ] - [ -0.0006131700000000, -0.0009394300000000, 0.0010307400000000 ] - [ 0.0069420900000000, -0.0084330600000000, -0.0038457300000000 ] - [ -0.0007058000000000, 0.0008685300000000, -0.0002857300000000 ] - [ 0.0007058000000000, 0.0008685300000000, -0.0002857300000000 ] - [ 0.0000153600000000, 0.0002823800000000, -0.0014362800000000 ] - [ 0.0001233200000000, -0.0001395400000000, -0.0008554300000000 ] - [ -0.0004673800000000, -0.0001349200000000, -0.0007522900000000 ] - [ 0.0003117800000000, 0.0004569900000000, -0.0003712200000000 ] - [ 0.0039062100000000, 0.0030308300000000, 0.0027536100000000 ] - [ -0.0003428700000000, -0.0000695800000000, -0.0006241400000000 ] - [ 0.0000000000000000, 0.0003943000000000, -0.0008601500000000 ] - [ 0.0019642500000000, -0.0003902500000000, -0.0012071500000000 ] - [ -0.0000093000000000, 0.0000591200000000, 0.0007477000000000 ] - [ -0.0001761200000000, -0.0000345500000000, 0.0010569600000000 ] - [ 0.0006225200000000, 0.0003363700000000, -0.0016474500000000 ] - [ 0.0000000000000000, -0.0000583900000000, 0.0005454700000000 ] - [ 0.0000000000000000, 0.0005316200000000, 0.0004827400000000 ] - [ -0.0002978300000000, -0.0001059700000000, 0.0013379000000000 ] - [ 0.0001761200000000, -0.0000345500000000, 0.0010569600000000 ] - [ 0.0000000000000000, 0.0003159200000000, -0.0002334600000000 ] - [ 0.0024812300000000, 0.0010663100000000, -0.0026072300000000 ] - [ 0.0000000000000000, 0.0002738600000000, -0.0003419900000000 ] - [ 0.0007612000000000, 0.0004354000000000, -0.0000855700000000 ] - [ -0.0003117800000000, 0.0004569900000000, -0.0003712200000000 ] - [ -0.0004066100000000, 0.0024865400000000, -0.0009253800000000 ] - [ 0.0000000000000000, -0.0001127800000000, -0.0003682700000000 ] - [ 0.0000093000000000, 0.0000591200000000, 0.0007477000000000 ] - [ 0.0000000000000000, -0.0002405900000000, 0.0000100700000000 ] - [ 0.0004050800000000, 0.0002183200000000, -0.0013185800000000 ] - [ -0.0008448800000000, 0.0000041200000000, 0.0001474600000000 ] - [ -0.0006225200000000, 0.0003363700000000, -0.0016474500000000 ] - [ -0.0024895800000000, -0.0001566600000000, 0.0026600800000000 ] - [ 0.0000000000000000, 0.0003382700000000, 0.0005952500000000 ] - [ -0.0000153600000000, 0.0002823800000000, -0.0014362800000000 ] - [ 0.0024895800000000, -0.0001566600000000, 0.0026600800000000 ] - [ -0.0024812300000000, 0.0010663100000000, -0.0026072300000000 ] - [ 0.0004066100000000, 0.0024865400000000, -0.0009253800000000 ] - [ 0.0003428700000000, -0.0000695800000000, -0.0006241400000000 ] - [ -0.0001233200000000, -0.0001395400000000, -0.0008554300000000 ] - [ -0.0039062100000000, 0.0030308300000000, 0.0027536100000000 ] - [ -0.0019642500000000, -0.0003902500000000, -0.0012071500000000 ] - [ 0.0002978300000000, -0.0001059700000000, 0.0013379000000000 ] - [ 0.0004673800000000, -0.0001349200000000, -0.0007522900000000 ] - [ -0.0004050800000000, 0.0002183200000000, -0.0013185800000000 ] - [ 0.0008448800000000, 0.0000041200000000, 0.0001474600000000 ] - [ -0.0007612000000000, 0.0004354000000000, -0.0000855700000000 ] - [ 0.0058928100000000, -0.0060328000000000, -0.0017068100000000 ] - [ -0.0058928100000000, -0.0060328000000000, -0.0017068100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0038513600000000, 0.0878010300000000 ] - [ 0.0000000000000000, 0.0024183700000000, -0.0068761700000000 ] - [ 0.0000000000000000, -0.0005972600000000, -0.0022161400000000 ] - [ 0.0000000000000000, 0.0006840400000000, 0.0016680900000000 ] - [ 0.0000000000000000, 0.0003084800000000, 0.0009911700000000 ] - [ 0.0000000000000000, -0.0002190400000000, -0.0008848100000000 ] - [ 0.0000000000000000, -0.0001468100000000, -0.0010426600000000 ] - [ 0.0000000000000000, -0.0007182600000000, 0.0011234300000000 ] - [ 0.0000000000000000, 0.0017851700000000, -0.0023207100000000 ] - [ 0.0048300500000000, 0.0058264100000000, 0.0052968800000000 ] - [ 0.0063099600000000, -0.0038811600000000, -0.0032134400000000 ] - [ -0.0009270200000000, 0.0011737000000000, 0.0033858100000000 ] - [ -0.0014215300000000, 0.0014044000000000, -0.0037957800000000 ] - [ 0.0014215300000000, 0.0014044000000000, -0.0037957800000000 ] - [ -0.0048300500000000, 0.0058264100000000, 0.0052968800000000 ] - [ -0.0063099600000000, -0.0038811600000000, -0.0032134400000000 ] - [ 0.0000000000000000, -0.0222722600000000, -0.0236423900000000 ] - [ 0.0009270200000000, 0.0011737000000000, 0.0033858100000000 ] - [ 0.0022931200000000, 0.0004828300000000, -0.0009841000000000 ] - [ 0.0004720200000000, -0.0004250600000000, -0.0034366500000000 ] - [ -0.0022931200000000, 0.0004828300000000, -0.0009841000000000 ] - [ 0.0000000000000000, -0.0152586900000000, -0.0235734900000000 ] - [ -0.0004720200000000, -0.0004250600000000, -0.0034366500000000 ] - [ 0.0000000000000000, 0.0043663200000000, 0.0019181600000000 ] - [ 0.0000000000000000, 0.0003141900000000, -0.0006196500000000 ] - [ 0.0001269300000000, -0.0004335100000000, 0.0061316400000000 ] - [ -0.0020285000000000, 0.0015834200000000, -0.0027527800000000 ] - [ 0.0076691100000000, 0.0100370000000000, -0.0041107000000000 ] - [ 0.0011594800000000, 0.0004899100000000, -0.0019711900000000 ] - [ -0.0011594800000000, 0.0004899100000000, -0.0019711900000000 ] - [ -0.0001269300000000, -0.0004335100000000, 0.0061316400000000 ] - [ 0.0020285000000000, 0.0015834200000000, -0.0027527800000000 ] - [ 0.0000000000000000, 0.0010596700000000, -0.0004454100000000 ] - [ -0.0076691100000000, 0.0100370000000000, -0.0041107000000000 ] - [ -0.0063653300000000, -0.0042598100000000, 0.0028945100000000 ] - [ -0.0002413400000000, -0.0000185100000000, -0.0030775600000000 ] - [ 0.0063653300000000, -0.0042598100000000, 0.0028945100000000 ] - [ 0.0000000000000000, 0.0012074400000000, -0.0003517300000000 ] - [ 0.0002413400000000, -0.0000185100000000, -0.0030775600000000 ] - [ 0.0000000000000000, -0.0003738000000000, 0.0011282300000000 ] - [ 0.0004275600000000, 0.0003235400000000, 0.0006160900000000 ] - [ 0.0001751000000000, -0.0001160500000000, 0.0008312600000000 ] - [ -0.0006340700000000, 0.0013806800000000, 0.0014141500000000 ] - [ 0.0002927200000000, -0.0001876800000000, 0.0011528500000000 ] - [ -0.0027818300000000, -0.0013892100000000, -0.0037200000000000 ] - [ -0.0001784600000000, -0.0002007700000000, 0.0016796100000000 ] - [ 0.0000000000000000, -0.0004836000000000, 0.0014985900000000 ] - [ 0.0003022500000000, -0.0004949900000000, 0.0009858300000000 ] - [ 0.0056151000000000, 0.0036851700000000, -0.0059437100000000 ] - [ 0.0034658200000000, 0.0025202600000000, -0.0065246700000000 ] - [ -0.0022801100000000, -0.0000732700000000, 0.0022367600000000 ] - [ 0.0000000000000000, -0.0015717000000000, -0.0021454000000000 ] - [ 0.0000000000000000, -0.0083397400000000, -0.0102237000000000 ] - [ 0.0004398300000000, -0.0025145100000000, -0.0014348900000000 ] - [ -0.0034658200000000, 0.0025202600000000, -0.0065246700000000 ] - [ 0.0000000000000000, 0.0005422300000000, 0.0083856100000000 ] - [ 0.0023830800000000, 0.0003155800000000, -0.0019414500000000 ] - [ 0.0000000000000000, 0.0012114300000000, 0.0088557000000000 ] - [ 0.0069799900000000, 0.0079105400000000, 0.0039971900000000 ] - [ -0.0002927200000000, -0.0001876800000000, 0.0011528500000000 ] - [ -0.0000316200000000, -0.0003146500000000, -0.0007086400000000 ] - [ 0.0000000000000000, -0.0002165400000000, 0.0003520400000000 ] - [ -0.0056151000000000, 0.0036851700000000, -0.0059437100000000 ] - [ 0.0000000000000000, -0.0008216100000000, 0.0001510400000000 ] - [ -0.0012447800000000, -0.0004711300000000, 0.0020553400000000 ] - [ -0.0007280500000000, 0.0011532400000000, -0.0010408500000000 ] - [ 0.0022801100000000, -0.0000732700000000, 0.0022367600000000 ] - [ -0.0013397000000000, -0.0006495300000000, 0.0003832900000000 ] - [ 0.0000000000000000, -0.0078246200000000, -0.0269769700000000 ] - [ -0.0004275600000000, 0.0003235400000000, 0.0006160900000000 ] - [ 0.0013397000000000, -0.0006495300000000, 0.0003832900000000 ] - [ -0.0023830800000000, 0.0003155800000000, -0.0019414500000000 ] - [ 0.0000316200000000, -0.0003146500000000, -0.0007086400000000 ] - [ 0.0001784600000000, -0.0002007700000000, 0.0016796100000000 ] - [ -0.0001751000000000, -0.0001160500000000, 0.0008312600000000 ] - [ 0.0027818300000000, -0.0013892100000000, -0.0037200000000000 ] - [ -0.0003022500000000, -0.0004949900000000, 0.0009858300000000 ] - [ -0.0004398300000000, -0.0025145100000000, -0.0014348900000000 ] - [ 0.0006340700000000, 0.0013806800000000, 0.0014141500000000 ] - [ 0.0012447800000000, -0.0004711300000000, 0.0020553400000000 ] - [ 0.0007280500000000, 0.0011532400000000, -0.0010408500000000 ] - [ -0.0069799900000000, 0.0079105400000000, 0.0039971900000000 ] - [ 0.0006948400000000, -0.0002841500000000, 0.0004087100000000 ] - [ -0.0006948400000000, -0.0002841500000000, 0.0004087100000000 ] - [ 0.0001037500000000, -0.0001747000000000, 0.0013291000000000 ] - [ 0.0000001500000000, 0.0000225900000000, 0.0009628700000000 ] - [ 0.0005805200000000, -0.0000847700000000, 0.0007347700000000 ] - [ -0.0002973700000000, 0.0001280900000000, 0.0002548400000000 ] - [ -0.0037376700000000, -0.0032174100000000, -0.0024986800000000 ] - [ 0.0002285800000000, 0.0002874300000000, 0.0006402600000000 ] - [ 0.0000000000000000, -0.0001531300000000, 0.0005599200000000 ] - [ -0.0019656900000000, 0.0004953200000000, 0.0012105300000000 ] - [ 0.0001224400000000, -0.0002777100000000, -0.0007376100000000 ] - [ 0.0000519900000000, -0.0000798300000000, -0.0011613100000000 ] - [ -0.0004613200000000, -0.0005358600000000, 0.0013903700000000 ] - [ 0.0000000000000000, -0.0001842900000000, -0.0008502400000000 ] - [ 0.0000000000000000, -0.0002908900000000, -0.0001801800000000 ] - [ 0.0004200800000000, 0.0002228000000000, -0.0012284500000000 ] - [ -0.0000519900000000, -0.0000798300000000, -0.0011613100000000 ] - [ 0.0000000000000000, -0.0002897900000000, 0.0007139700000000 ] - [ -0.0024667300000000, -0.0011708100000000, 0.0025844100000000 ] - [ 0.0000000000000000, -0.0005135700000000, 0.0006414500000000 ] - [ -0.0007741300000000, -0.0010192900000000, 0.0002012200000000 ] - [ 0.0002973700000000, 0.0001280900000000, 0.0002548400000000 ] - [ 0.0004135100000000, -0.0030593200000000, 0.0007937900000000 ] - [ 0.0000000000000000, 0.0001415700000000, -0.0001052000000000 ] - [ -0.0001224400000000, -0.0002777100000000, -0.0007376100000000 ] - [ 0.0000000000000000, 0.0002133000000000, -0.0004898600000000 ] - [ -0.0005655700000000, -0.0000206200000000, 0.0015727900000000 ] - [ 0.0007338100000000, 0.0002144900000000, -0.0001566200000000 ] - [ 0.0004613200000000, -0.0005358600000000, 0.0013903700000000 ] - [ 0.0026410700000000, 0.0003578200000000, -0.0029028000000000 ] - [ 0.0000000000000000, -0.0003655200000000, -0.0001209400000000 ] - [ -0.0001037500000000, -0.0001747000000000, 0.0013291000000000 ] - [ -0.0026410700000000, 0.0003578200000000, -0.0029028000000000 ] - [ 0.0024667300000000, -0.0011708100000000, 0.0025844100000000 ] - [ -0.0004135100000000, -0.0030593200000000, 0.0007937900000000 ] - [ -0.0002285800000000, 0.0002874300000000, 0.0006402600000000 ] - [ -0.0000001500000000, 0.0000225900000000, 0.0009628700000000 ] - [ 0.0037376700000000, -0.0032174100000000, -0.0024986800000000 ] - [ 0.0019656900000000, 0.0004953200000000, 0.0012105300000000 ] - [ -0.0004200800000000, 0.0002228000000000, -0.0012284500000000 ] - [ -0.0005805200000000, -0.0000847700000000, 0.0007347700000000 ] - [ 0.0005655700000000, -0.0000206200000000, 0.0015727900000000 ] - [ -0.0007338100000000, 0.0002144900000000, -0.0001566200000000 ] - [ 0.0007741300000000, -0.0010192900000000, 0.0002012200000000 ] - [ -0.0059057800000000, 0.0066078700000000, 0.0018356200000000 ] - [ 0.0059057800000000, 0.0066078700000000, 0.0018356200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035863200000000, 0.0000036800000000, 0.0001237300000000 ] - [ -0.0111789600000000, -0.0000091800000000, 0.0001180800000000 ] - [ -0.0035541600000000, -0.0000041200000000, -0.0001227500000000 ] - [ -0.0039383200000000, 0.0000017000000000, -0.0001225600000000 ] - [ 0.0018882000000000, 0.0000038500000000, 0.0001202800000000 ] - [ 0.0047053500000000, -0.0000086900000000, 0.0001211700000000 ] - [ 0.0045000300000000, 0.0000088100000000, -0.0001205200000000 ] - [ 0.0037146300000000, -0.0000059000000000, -0.0001194500000000 ] - [ -0.3464199500000000, -0.0072447600000000, 0.0012301400000000 ] - [ -0.0025855000000000, 0.0000325600000000, 0.0096784200000000 ] - [ -0.0039364100000000, -0.0021928100000000, 0.0043146700000000 ] - [ 0.0028970400000000, 0.0006773800000000, 0.0012477300000000 ] - [ 0.0625686100000000, 0.0491373100000000, 0.0378581200000000 ] - [ 0.0624667500000000, -0.0486646500000000, -0.0377274100000000 ] - [ -0.0020789700000000, -0.0000297600000000, -0.0096870000000000 ] - [ -0.0037963200000000, 0.0021394200000000, -0.0045739900000000 ] - [ -0.0047121500000000, -0.0000685900000000, -0.0002396000000000 ] - [ 0.0030239600000000, -0.0007258200000000, -0.0009756100000000 ] - [ 0.0171859100000000, 0.0034202800000000, 0.0107355900000000 ] - [ 0.0117442000000000, 0.0017379500000000, 0.0161053000000000 ] - [ 0.0172946600000000, -0.0033060900000000, -0.0109552000000000 ] - [ -0.0035786200000000, 0.0000697300000000, -0.0002370800000000 ] - [ 0.0122412400000000, -0.0017260700000000, -0.0160501700000000 ] - [ -0.0014367600000000, -0.0000714700000000, 0.0002385600000000 ] - [ 0.0032438400000000, 0.0000699400000000, 0.0002353800000000 ] - [ 0.0003242500000000, 0.0001065200000000, -0.0006964100000000 ] - [ 0.0007291900000000, -0.0003628900000000, -0.0010416500000000 ] - [ -0.0007594900000000, 0.0002915600000000, -0.0001276800000000 ] - [ 0.0018818700000000, 0.0014359100000000, 0.0001809900000000 ] - [ 0.0020075100000000, -0.0013966600000000, 0.0000859100000000 ] - [ 0.0008558800000000, -0.0001092800000000, 0.0006962500000000 ] - [ 0.0008539200000000, 0.0003128200000000, 0.0007751400000000 ] - [ 0.0016190500000000, -0.0000738600000000, -0.0002353700000000 ] - [ -0.0006271400000000, -0.0003417100000000, 0.0003963900000000 ] - [ -0.0012285100000000, -0.0020154200000000, -0.0008803100000000 ] - [ -0.0001374400000000, -0.0002804000000000, -0.0007473200000000 ] - [ -0.0010861200000000, 0.0020594800000000, 0.0006101500000000 ] - [ 0.0138591000000000, 0.0000772100000000, -0.0002412600000000 ] - [ 0.0003851900000000, 0.0002815100000000, 0.0007477100000000 ] - [ 0.0038338900000000, -0.0000722500000000, 0.0002397400000000 ] - [ -0.0042939900000000, -0.0027068900000000, 0.0027073300000000 ] - [ -0.0052426900000000, 0.0031994500000000, 0.0029686100000000 ] - [ 0.0017212200000000, 0.0008470100000000, -0.0006228500000000 ] - [ 0.0926988400000000, 0.0510980200000000, -0.0243027500000000 ] - [ -0.0013453700000000, -0.0006779300000000, -0.0022475300000000 ] - [ -0.0012541400000000, 0.0169459100000000, 0.0142011000000000 ] - [ 0.0540089800000000, 0.0006949200000000, -0.0014675500000000 ] - [ -0.0183312700000000, -0.0050883100000000, 0.0096971700000000 ] - [ 0.0004468100000000, -0.0002162800000000, 0.0000892400000000 ] - [ 0.0017269500000000, 0.0011724700000000, -0.0030456300000000 ] - [ 0.0018974600000000, 0.0011296400000000, -0.0052720100000000 ] - [ 0.0005353700000000, -0.0001182900000000, -0.0001565000000000 ] - [ 0.0010489000000000, 0.0001178700000000, 0.0001547700000000 ] - [ 0.0017949000000000, 0.0014755000000000, 0.0016756700000000 ] - [ 0.0018582100000000, -0.0012878600000000, 0.0029341900000000 ] - [ 0.0022278400000000, 0.0000137600000000, 0.0002371400000000 ] - [ -0.0002959400000000, -0.0004989800000000, 0.0008187500000000 ] - [ 0.0022123600000000, -0.0001175500000000, 0.0001557800000000 ] - [ 0.0027514600000000, 0.0012220700000000, 0.0008279300000000 ] - [ 0.0871890500000000, -0.0451968600000000, 0.0233879400000000 ] - [ -0.0021335300000000, 0.0008666000000000, -0.0002986800000000 ] - [ 0.0473474700000000, 0.0009555700000000, 0.0009747300000000 ] - [ 0.0003294900000000, -0.0000027100000000, -0.0000830000000000 ] - [ 0.0005982900000000, -0.0000132200000000, -0.0002357600000000 ] - [ -0.0188139000000000, 0.0002255700000000, 0.0188026200000000 ] - [ 0.0007472300000000, -0.0003815600000000, -0.0003674200000000 ] - [ 0.0017292400000000, -0.0013132100000000, 0.0050115800000000 ] - [ -0.0009595200000000, 0.0003905000000000, -0.0055854600000000 ] - [ 0.0010149400000000, -0.0000141500000000, 0.0002374100000000 ] - [ -0.0044177000000000, 0.0028162100000000, -0.0028228100000000 ] - [ -0.0011254800000000, -0.0002228000000000, 0.0053422100000000 ] - [ -0.0002946700000000, 0.0003775400000000, -0.0008217300000000 ] - [ -0.0021487500000000, -0.0014408700000000, 0.0001707500000000 ] - [ -0.0011608300000000, -0.0167081500000000, -0.0141476900000000 ] - [ -0.0053727300000000, -0.0033177800000000, -0.0028624100000000 ] - [ -0.0015015700000000, 0.0004914900000000, 0.0024964600000000 ] - [ -0.0184935800000000, 0.0052693900000000, -0.0097371500000000 ] - [ 0.0016598600000000, -0.0013608900000000, -0.0015676400000000 ] - [ 0.0015995100000000, -0.0010649500000000, 0.0006128600000000 ] - [ -0.0186835200000000, -0.0000910200000000, -0.0185911400000000 ] - [ 0.0008703000000000, 0.0006024100000000, 0.0003596400000000 ] - [ 0.0027720600000000, -0.0017991800000000, -0.0007043000000000 ] - [ -0.0087946900000000, 0.0052976300000000, 0.0001343900000000 ] - [ -0.0087860900000000, -0.0047395100000000, -0.0000034000000000 ] - [ 0.0006892100000000, -0.0002656400000000, -0.0003860800000000 ] - [ 0.0005369900000000, 0.0001046500000000, -0.0003190400000000 ] - [ -0.0004728700000000, 0.0000821900000000, 0.0002374600000000 ] - [ -0.0015960600000000, -0.0007984700000000, -0.0003560200000000 ] - [ 0.0002141400000000, -0.0000251800000000, 0.0003486100000000 ] - [ -0.0010191300000000, 0.0005421100000000, -0.0001060200000000 ] - [ -0.0010509600000000, 0.0001164000000000, -0.0001532000000000 ] - [ -0.0001916100000000, -0.0009415700000000, -0.0001661200000000 ] - [ -0.0010520500000000, -0.0007086100000000, -0.0001008400000000 ] - [ -0.0005276600000000, -0.0001221700000000, 0.0001430000000000 ] - [ -0.0003466600000000, -0.0002300600000000, 0.0003852700000000 ] - [ -0.0011343900000000, -0.0001182400000000, -0.0001564300000000 ] - [ -0.0027317700000000, 0.0001151600000000, 0.0001532800000000 ] - [ -0.0003938600000000, 0.0000304000000000, -0.0001017600000000 ] - [ -0.0004045200000000, 0.0000123200000000, -0.0002533800000000 ] - [ -0.0030518300000000, 0.0000115800000000, 0.0002397900000000 ] - [ 0.0000713100000000, -0.0001846100000000, -0.0001836800000000 ] - [ -0.0006098300000000, -0.0001157600000000, 0.0001540900000000 ] - [ -0.0008234400000000, -0.0008725800000000, -0.0001877300000000 ] - [ -0.0016127600000000, 0.0013751900000000, 0.0002320100000000 ] - [ 0.0007241400000000, -0.0007886700000000, 0.0000405800000000 ] - [ -0.0012213300000000, 0.0000136600000000, -0.0002359200000000 ] - [ -0.0011667900000000, 0.0004900600000000, 0.0001084000000000 ] - [ -0.0010616000000000, -0.0000146200000000, -0.0002374500000000 ] - [ -0.0001843600000000, -0.0000198200000000, -0.0000792200000000 ] - [ -0.0043187400000000, -0.0016885200000000, 0.0030057900000000 ] - [ -0.0005043400000000, 0.0000435300000000, -0.0006343300000000 ] - [ -0.0001647100000000, 0.0001944200000000, 0.0003675500000000 ] - [ -0.0004945400000000, -0.0000128800000000, 0.0002359900000000 ] - [ 0.0005621000000000, 0.0003779500000000, 0.0002747300000000 ] - [ -0.0003280700000000, -0.0000076600000000, -0.0006173600000000 ] - [ 0.0000689200000000, 0.0000614900000000, 0.0001817600000000 ] - [ 0.0007064200000000, 0.0002135500000000, -0.0001664000000000 ] - [ -0.0009045400000000, -0.0003169400000000, 0.0001140100000000 ] - [ 0.0004072900000000, -0.0002189100000000, 0.0004315400000000 ] - [ 0.0000519500000000, -0.0001604000000000, -0.0000978400000000 ] - [ -0.0001868900000000, 0.0010704800000000, 0.0001702500000000 ] - [ -0.0005179900000000, 0.0000833000000000, 0.0002133200000000 ] - [ -0.0005867800000000, -0.0003031800000000, -0.0002465500000000 ] - [ -0.0000281700000000, 0.0002077200000000, 0.0003267400000000 ] - [ -0.0042107500000000, 0.0019035400000000, -0.0030282100000000 ] - [ -0.0008099200000000, 0.0003008300000000, 0.0003124100000000 ] - [ 0.0015679200000000, -0.0008878300000000, 0.0002397900000000 ] - [ 0.0015886300000000, 0.0014639700000000, -0.0001157800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0021802400000000, -0.0016039900000000 ] - [ 0.0000000000000000, 0.0076905700000000, 0.0045730800000000 ] - [ 0.0000000000000000, 0.0085713200000000, -0.0154735200000000 ] - [ 0.0000000000000000, 0.0071363500000000, 0.0219301700000000 ] - [ 0.0000000000000000, -0.0014908500000000, -0.0001218900000000 ] - [ 0.0000000000000000, -0.0031021000000000, -0.0001790600000000 ] - [ 0.0000000000000000, 0.0025221700000000, 0.0010128200000000 ] - [ 0.0000000000000000, 0.0026063400000000, -0.0012534100000000 ] - [ 0.0000000000000000, -0.5462049400000000, -0.0686759700000000 ] - [ 0.0044917300000000, -0.0085856800000000, -0.0062738500000000 ] - [ -0.0044053600000000, -0.0065043200000000, -0.0002321000000000 ] - [ 0.0009662500000000, -0.0014050500000000, 0.0004534600000000 ] - [ 0.0475153900000000, 0.0327552100000000, 0.0278642200000000 ] - [ -0.0475153900000000, 0.0327552100000000, 0.0278642200000000 ] - [ -0.0044917300000000, -0.0085856800000000, -0.0062738500000000 ] - [ 0.0044053600000000, -0.0065043200000000, -0.0002321000000000 ] - [ 0.0000000000000000, -0.0022493300000000, 0.0019874900000000 ] - [ -0.0009662500000000, -0.0014050500000000, 0.0004534600000000 ] - [ -0.0082508700000000, -0.0043497000000000, -0.0102093300000000 ] - [ 0.0038615200000000, -0.0005167200000000, 0.0102266900000000 ] - [ 0.0082508700000000, -0.0043497000000000, -0.0102093300000000 ] - [ 0.0000000000000000, 0.0104871600000000, -0.0022120700000000 ] - [ -0.0038615200000000, -0.0005167200000000, 0.0102266900000000 ] - [ 0.0000000000000000, 0.0029771800000000, 0.0021038600000000 ] - [ 0.0000000000000000, 0.0036940400000000, -0.0000431400000000 ] - [ -0.0026161700000000, 0.0011984700000000, 0.0018421600000000 ] - [ 0.0012104900000000, 0.0015125600000000, 0.0002346000000000 ] - [ -0.0010090000000000, 0.0022441000000000, 0.0001286000000000 ] - [ 0.0039602200000000, 0.0023235200000000, -0.0020963400000000 ] - [ -0.0039602200000000, 0.0023235200000000, -0.0020963400000000 ] - [ 0.0026161700000000, 0.0011984700000000, 0.0018421600000000 ] - [ -0.0012104900000000, 0.0015125600000000, 0.0002346000000000 ] - [ 0.0000000000000000, -0.0004559800000000, 0.0001299100000000 ] - [ 0.0010090000000000, 0.0022441000000000, 0.0001286000000000 ] - [ -0.0050771500000000, 0.0092513300000000, -0.0021892700000000 ] - [ 0.0016386200000000, 0.0058305700000000, -0.0016225300000000 ] - [ 0.0050771500000000, 0.0092513300000000, -0.0021892700000000 ] - [ 0.0000000000000000, -0.0048430300000000, -0.0013252500000000 ] - [ -0.0016386200000000, 0.0058305700000000, -0.0016225300000000 ] - [ 0.0000000000000000, -0.0007179900000000, 0.0004198600000000 ] - [ 0.0014605800000000, 0.0022293400000000, -0.0019227400000000 ] - [ 0.0018884800000000, -0.0010647200000000, -0.0019125800000000 ] - [ 0.0030523600000000, 0.0027021300000000, 0.0026346800000000 ] - [ 0.0606916100000000, 0.0871585400000000, -0.0173441600000000 ] - [ -0.0006106100000000, 0.0013058100000000, 0.0008458700000000 ] - [ 0.0043577100000000, -0.0082803600000000, -0.0071269200000000 ] - [ 0.0000000000000000, 0.1087600700000000, -0.1348778400000000 ] - [ -0.0118495600000000, -0.0047748700000000, 0.0070287700000000 ] - [ -0.0000825100000000, -0.0010873600000000, 0.0002676700000000 ] - [ -0.0000571200000000, 0.0018736900000000, 0.0027819400000000 ] - [ 0.0026394400000000, 0.0018502000000000, -0.0041259400000000 ] - [ 0.0000000000000000, -0.0024253600000000, -0.0028930500000000 ] - [ 0.0000000000000000, -0.0026661200000000, 0.0000446400000000 ] - [ 0.0042848200000000, 0.0057751200000000, -0.0018290900000000 ] - [ 0.0000571200000000, 0.0018736900000000, 0.0027819400000000 ] - [ 0.0000000000000000, -0.0045829500000000, 0.0027582500000000 ] - [ -0.0010726400000000, 0.0010102500000000, 0.0004412300000000 ] - [ 0.0000000000000000, 0.0009623300000000, -0.0021279300000000 ] - [ 0.0001288300000000, 0.0013676300000000, -0.0000959800000000 ] - [ -0.0606916100000000, 0.0871585400000000, -0.0173441600000000 ] - [ -0.0004695700000000, 0.0003183800000000, -0.0003889000000000 ] - [ 0.0000000000000000, 0.2069832900000000, 0.2084310100000000 ] - [ 0.0000825100000000, -0.0010873600000000, 0.0002676700000000 ] - [ 0.0000000000000000, -0.0008358800000000, 0.0006110200000000 ] - [ 0.0135985000000000, 0.0030235500000000, -0.0149023400000000 ] - [ -0.0036300900000000, -0.0054624400000000, -0.0003194200000000 ] - [ -0.0026394400000000, 0.0018502000000000, -0.0041259400000000 ] - [ -0.0013198000000000, 0.0022682200000000, 0.0050164500000000 ] - [ 0.0000000000000000, 0.0000715700000000, -0.0002764400000000 ] - [ -0.0014605800000000, 0.0022293400000000, -0.0019227400000000 ] - [ 0.0013198000000000, 0.0022682200000000, 0.0050164500000000 ] - [ 0.0010726400000000, 0.0010102500000000, 0.0004412300000000 ] - [ 0.0004695700000000, 0.0003183800000000, -0.0003889000000000 ] - [ -0.0043577100000000, -0.0082803600000000, -0.0071269200000000 ] - [ -0.0018884800000000, -0.0010647200000000, -0.0019125800000000 ] - [ 0.0006106100000000, 0.0013058100000000, 0.0008458700000000 ] - [ 0.0118495600000000, -0.0047748700000000, 0.0070287700000000 ] - [ -0.0042848200000000, 0.0057751200000000, -0.0018290900000000 ] - [ -0.0030523600000000, 0.0027021300000000, 0.0026346800000000 ] - [ -0.0135985000000000, 0.0030235500000000, -0.0149023400000000 ] - [ 0.0036300900000000, -0.0054624400000000, -0.0003194200000000 ] - [ -0.0001288300000000, 0.0013676300000000, -0.0000959800000000 ] - [ -0.0024670100000000, 0.0027752200000000, 0.0008080100000000 ] - [ 0.0024670100000000, 0.0027752200000000, 0.0008080100000000 ] - [ -0.0006806200000000, -0.0033739500000000, -0.0002011000000000 ] - [ 0.0022206000000000, -0.0040637500000000, 0.0014099600000000 ] - [ -0.0004969700000000, -0.0011642100000000, -0.0004754400000000 ] - [ -0.0016571800000000, -0.0013786700000000, -0.0000964300000000 ] - [ 0.0003822700000000, -0.0007343900000000, -0.0002206500000000 ] - [ 0.0011727700000000, 0.0004333800000000, 0.0006379100000000 ] - [ 0.0000000000000000, -0.0012506200000000, 0.0004821500000000 ] - [ -0.0026767400000000, -0.0016347400000000, 0.0021277500000000 ] - [ -0.0001594600000000, 0.0004618700000000, -0.0000058500000000 ] - [ 0.0007384700000000, -0.0000395000000000, -0.0004950700000000 ] - [ -0.0010234800000000, -0.0012821500000000, 0.0007662600000000 ] - [ 0.0000000000000000, -0.0000839900000000, 0.0001572800000000 ] - [ 0.0000000000000000, 0.0019089600000000, 0.0016167600000000 ] - [ -0.0007668700000000, -0.0011758600000000, -0.0001014000000000 ] - [ -0.0007384700000000, -0.0000395000000000, -0.0004950700000000 ] - [ 0.0000000000000000, 0.0016796400000000, -0.0002394000000000 ] - [ 0.0006231900000000, -0.0006075200000000, -0.0004650600000000 ] - [ 0.0000000000000000, 0.0003088200000000, -0.0000942200000000 ] - [ 0.0003155900000000, -0.0003943000000000, -0.0000479800000000 ] - [ 0.0016571800000000, -0.0013786700000000, -0.0000964300000000 ] - [ 0.0013118900000000, -0.0019701500000000, -0.0000793200000000 ] - [ 0.0000000000000000, -0.0013677500000000, -0.0006470800000000 ] - [ 0.0001594600000000, 0.0004618700000000, -0.0000058500000000 ] - [ 0.0000000000000000, -0.0000544600000000, -0.0007178800000000 ] - [ 0.0006358500000000, -0.0011079300000000, 0.0005325300000000 ] - [ -0.0016197600000000, -0.0004633800000000, 0.0022922900000000 ] - [ 0.0010234800000000, -0.0012821500000000, 0.0007662600000000 ] - [ 0.0025863900000000, -0.0022892900000000, -0.0013431100000000 ] - [ 0.0000000000000000, 0.0001857700000000, 0.0001469500000000 ] - [ 0.0006806200000000, -0.0033739500000000, -0.0002011000000000 ] - [ -0.0025863900000000, -0.0022892900000000, -0.0013431100000000 ] - [ -0.0006231900000000, -0.0006075200000000, -0.0004650600000000 ] - [ -0.0013118900000000, -0.0019701500000000, -0.0000793200000000 ] - [ -0.0011727700000000, 0.0004333800000000, 0.0006379100000000 ] - [ -0.0022206000000000, -0.0040637500000000, 0.0014099600000000 ] - [ -0.0003822700000000, -0.0007343900000000, -0.0002206500000000 ] - [ 0.0026767400000000, -0.0016347400000000, 0.0021277500000000 ] - [ 0.0007668700000000, -0.0011758600000000, -0.0001014000000000 ] - [ 0.0004969700000000, -0.0011642100000000, -0.0004754400000000 ] - [ -0.0006358500000000, -0.0011079300000000, 0.0005325300000000 ] - [ 0.0016197600000000, -0.0004633800000000, 0.0022922900000000 ] - [ -0.0003155900000000, -0.0003943000000000, -0.0000479800000000 ] - [ 0.0017684700000000, -0.0041553100000000, 0.0009603200000000 ] - [ -0.0017684700000000, -0.0041553100000000, 0.0009603200000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0021879700000000, 0.0018364800000000 ] - [ 0.0000000000000000, -0.0077039100000000, -0.0043130900000000 ] - [ 0.0000000000000000, -0.0085378100000000, 0.0153417400000000 ] - [ 0.0000000000000000, -0.0070496700000000, -0.0222007600000000 ] - [ 0.0000000000000000, 0.0015130400000000, 0.0003631900000000 ] - [ 0.0000000000000000, 0.0031072800000000, 0.0004212600000000 ] - [ 0.0000000000000000, -0.0025237100000000, -0.0012537100000000 ] - [ 0.0000000000000000, -0.0026299600000000, 0.0010141600000000 ] - [ 0.0000000000000000, 0.5432277900000000, 0.0781768000000000 ] - [ -0.0050014900000000, 0.0085430900000000, 0.0062908900000000 ] - [ 0.0042777300000000, 0.0064558700000000, -0.0000348700000000 ] - [ -0.0010849000000000, 0.0013609900000000, -0.0001774800000000 ] - [ -0.0472512000000000, -0.0326584400000000, -0.0275863700000000 ] - [ 0.0472512000000000, -0.0326584400000000, -0.0275863700000000 ] - [ 0.0050014900000000, 0.0085430900000000, 0.0062908900000000 ] - [ -0.0042777300000000, 0.0064558700000000, -0.0000348700000000 ] - [ 0.0000000000000000, 0.0020906400000000, -0.0024588000000000 ] - [ 0.0010849000000000, 0.0013609900000000, -0.0001774800000000 ] - [ 0.0081485200000000, 0.0044078000000000, 0.0099659500000000 ] - [ -0.0043982500000000, 0.0005118600000000, -0.0102277700000000 ] - [ -0.0081485200000000, 0.0044078000000000, 0.0099659500000000 ] - [ 0.0000000000000000, -0.0103555400000000, 0.0017184300000000 ] - [ 0.0043982500000000, 0.0005118600000000, -0.0102277700000000 ] - [ 0.0000000000000000, -0.0031179500000000, -0.0016102800000000 ] - [ 0.0000000000000000, -0.0035655900000000, 0.0005147800000000 ] - [ 0.0020960300000000, -0.0011987900000000, -0.0018547300000000 ] - [ -0.0013449600000000, -0.0015709800000000, -0.0004924800000000 ] - [ 0.0008780600000000, -0.0022955300000000, 0.0001387100000000 ] - [ -0.0041124400000000, -0.0022769400000000, 0.0023694700000000 ] - [ 0.0041124400000000, -0.0022769400000000, 0.0023694700000000 ] - [ -0.0020960300000000, -0.0011987900000000, -0.0018547300000000 ] - [ 0.0013449600000000, -0.0015709800000000, -0.0004924800000000 ] - [ 0.0000000000000000, 0.0003182200000000, -0.0006013900000000 ] - [ -0.0008780600000000, -0.0022955300000000, 0.0001387100000000 ] - [ 0.0049827600000000, -0.0092265300000000, 0.0019011200000000 ] - [ -0.0021934800000000, -0.0058519900000000, 0.0016349900000000 ] - [ -0.0049827600000000, -0.0092265300000000, 0.0019011200000000 ] - [ 0.0000000000000000, 0.0050089700000000, 0.0008469000000000 ] - [ 0.0021934800000000, -0.0058519900000000, 0.0016349900000000 ] - [ 0.0000000000000000, 0.0005636300000000, 0.0000594700000000 ] - [ -0.0013392200000000, -0.0021194600000000, 0.0018163600000000 ] - [ -0.0017638300000000, 0.0009545800000000, 0.0020246500000000 ] - [ -0.0029396600000000, -0.0029342300000000, -0.0026450300000000 ] - [ -0.0566256800000000, -0.0839257800000000, 0.0165882300000000 ] - [ 0.0007599300000000, -0.0014970400000000, -0.0006022900000000 ] - [ -0.0044237700000000, 0.0085440100000000, 0.0071458700000000 ] - [ 0.0000000000000000, -0.1074142100000000, 0.1363145200000000 ] - [ 0.0119390000000000, 0.0049644500000000, -0.0070518800000000 ] - [ 0.0001978700000000, 0.0008705600000000, -0.0002565900000000 ] - [ -0.0000661500000000, -0.0019718700000000, -0.0028868900000000 ] - [ -0.0024812400000000, -0.0020442400000000, 0.0038782400000000 ] - [ 0.0000000000000000, 0.0021679900000000, 0.0025653000000000 ] - [ 0.0000000000000000, 0.0029123000000000, 0.0002775600000000 ] - [ -0.0041401200000000, -0.0056486900000000, 0.0019172300000000 ] - [ 0.0000661500000000, -0.0019718700000000, -0.0028868900000000 ] - [ 0.0000000000000000, 0.0046102300000000, -0.0022877700000000 ] - [ 0.0010723700000000, -0.0011234600000000, -0.0004432300000000 ] - [ 0.0000000000000000, -0.0011921000000000, 0.0024282100000000 ] - [ -0.0001387200000000, -0.0019439000000000, 0.0002146500000000 ] - [ 0.0566256800000000, -0.0839257800000000, 0.0165882300000000 ] - [ 0.0004786000000000, -0.0008958100000000, 0.0002666300000000 ] - [ 0.0000000000000000, -0.2106523200000000, -0.2185126100000000 ] - [ -0.0001978700000000, 0.0008705600000000, -0.0002565900000000 ] - [ 0.0000000000000000, 0.0008074900000000, -0.0010991100000000 ] - [ -0.0137622100000000, -0.0028316700000000, 0.0151609100000000 ] - [ 0.0035289800000000, 0.0056901200000000, 0.0003328000000000 ] - [ 0.0024812400000000, -0.0020442400000000, 0.0038782400000000 ] - [ 0.0014740500000000, -0.0020691900000000, -0.0052701200000000 ] - [ 0.0000000000000000, -0.0000975100000000, 0.0007477600000000 ] - [ 0.0013392200000000, -0.0021194600000000, 0.0018163600000000 ] - [ -0.0014740500000000, -0.0020691900000000, -0.0052701200000000 ] - [ -0.0010723700000000, -0.0011234600000000, -0.0004432300000000 ] - [ -0.0004786000000000, -0.0008958100000000, 0.0002666300000000 ] - [ 0.0044237700000000, 0.0085440100000000, 0.0071458700000000 ] - [ 0.0017638300000000, 0.0009545800000000, 0.0020246500000000 ] - [ -0.0007599300000000, -0.0014970400000000, -0.0006022900000000 ] - [ -0.0119390000000000, 0.0049644500000000, -0.0070518800000000 ] - [ 0.0041401200000000, -0.0056486900000000, 0.0019172300000000 ] - [ 0.0029396600000000, -0.0029342300000000, -0.0026450300000000 ] - [ 0.0137622100000000, -0.0028316700000000, 0.0151609100000000 ] - [ -0.0035289800000000, 0.0056901200000000, 0.0003328000000000 ] - [ 0.0001387200000000, -0.0019439000000000, 0.0002146500000000 ] - [ 0.0024622100000000, -0.0022032200000000, -0.0006860500000000 ] - [ -0.0024622100000000, -0.0022032200000000, -0.0006860500000000 ] - [ 0.0008055600000000, 0.0034986100000000, 0.0000873200000000 ] - [ -0.0021076600000000, 0.0039652800000000, -0.0013159500000000 ] - [ 0.0006144600000000, 0.0009484500000000, 0.0004630200000000 ] - [ 0.0016791200000000, 0.0019659900000000, -0.0000234100000000 ] - [ -0.0002238700000000, 0.0005390900000000, 0.0004754500000000 ] - [ -0.0012947800000000, -0.0002178800000000, -0.0006296700000000 ] - [ 0.0000000000000000, 0.0014966500000000, -0.0007926100000000 ] - [ 0.0026899600000000, 0.0017523100000000, -0.0021295300000000 ] - [ 0.0002705700000000, -0.0006863000000000, 0.0000168400000000 ] - [ -0.0008708400000000, -0.0000818400000000, 0.0003884900000000 ] - [ 0.0011948200000000, 0.0010925100000000, -0.0010294300000000 ] - [ 0.0000000000000000, -0.0001527800000000, -0.0004674000000000 ] - [ 0.0000000000000000, -0.0016769800000000, -0.0013120400000000 ] - [ 0.0008984600000000, 0.0012980300000000, 0.0002121400000000 ] - [ 0.0008708400000000, -0.0000818400000000, 0.0003884900000000 ] - [ 0.0000000000000000, -0.0016571400000000, 0.0007151300000000 ] - [ -0.0006227500000000, 0.0004979500000000, 0.0004622300000000 ] - [ 0.0000000000000000, -0.0005516300000000, 0.0004028900000000 ] - [ -0.0003314100000000, -0.0001868300000000, 0.0001670200000000 ] - [ -0.0016791200000000, 0.0019659900000000, -0.0000234100000000 ] - [ -0.0012961200000000, 0.0013873500000000, -0.0000445700000000 ] - [ 0.0000000000000000, 0.0014065500000000, 0.0001808200000000 ] - [ -0.0002705700000000, -0.0006863000000000, 0.0000168400000000 ] - [ 0.0000000000000000, 0.0000271300000000, 0.0002440900000000 ] - [ -0.0008032900000000, 0.0013055100000000, -0.0002802200000000 ] - [ 0.0015127000000000, 0.0006907300000000, -0.0023136900000000 ] - [ -0.0011948200000000, 0.0010925100000000, -0.0010294300000000 ] - [ -0.0024393700000000, 0.0024898200000000, 0.0011022900000000 ] - [ 0.0000000000000000, -0.0002211700000000, 0.0003213500000000 ] - [ -0.0008055600000000, 0.0034986100000000, 0.0000873200000000 ] - [ 0.0024393700000000, 0.0024898200000000, 0.0011022900000000 ] - [ 0.0006227500000000, 0.0004979500000000, 0.0004622300000000 ] - [ 0.0012961200000000, 0.0013873500000000, -0.0000445700000000 ] - [ 0.0012947800000000, -0.0002178800000000, -0.0006296700000000 ] - [ 0.0021076600000000, 0.0039652800000000, -0.0013159500000000 ] - [ 0.0002238700000000, 0.0005390900000000, 0.0004754500000000 ] - [ -0.0026899600000000, 0.0017523100000000, -0.0021295300000000 ] - [ -0.0008984600000000, 0.0012980300000000, 0.0002121400000000 ] - [ -0.0006144600000000, 0.0009484500000000, 0.0004630200000000 ] - [ 0.0008032900000000, 0.0013055100000000, -0.0002802200000000 ] - [ -0.0015127000000000, 0.0006907300000000, -0.0023136900000000 ] - [ 0.0003314100000000, -0.0001868300000000, 0.0001670200000000 ] - [ -0.0017744900000000, 0.0047406900000000, -0.0008299000000000 ] - [ 0.0017744900000000, 0.0047406900000000, -0.0008299000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0019032900000000, 0.0026721300000000 ] - [ 0.0000000000000000, 0.0012309900000000, -0.0015556100000000 ] - [ 0.0000000000000000, -0.0187871300000000, 0.0232553600000000 ] - [ 0.0000000000000000, 0.0122467700000000, 0.0230871000000000 ] - [ 0.0000000000000000, 0.0000062300000000, 0.0009787300000000 ] - [ 0.0000000000000000, -0.0005927300000000, -0.0007655800000000 ] - [ 0.0000000000000000, 0.0006010100000000, -0.0000139100000000 ] - [ 0.0000000000000000, -0.0002409800000000, 0.0000894600000000 ] - [ 0.0000000000000000, -0.0598036900000000, -0.9529104800000000 ] - [ 0.0076727700000000, -0.0057126500000000, 0.0042121400000000 ] - [ 0.0056727400000000, 0.0052388700000000, 0.0084332700000000 ] - [ 0.0000272000000000, 0.0019988000000000, 0.0055813500000000 ] - [ 0.0080929200000000, 0.0107839200000000, -0.0084541500000000 ] - [ -0.0080929200000000, 0.0107839200000000, -0.0084541500000000 ] - [ -0.0076727700000000, -0.0057126500000000, 0.0042121400000000 ] - [ -0.0056727400000000, 0.0052388700000000, 0.0084332700000000 ] - [ 0.0000000000000000, 0.0021507100000000, 0.0044899800000000 ] - [ -0.0000272000000000, 0.0019988000000000, 0.0055813500000000 ] - [ 0.0021762200000000, -0.0023601100000000, -0.0037746300000000 ] - [ 0.0032178000000000, 0.0008776200000000, -0.0005041200000000 ] - [ -0.0021762200000000, -0.0023601100000000, -0.0037746300000000 ] - [ 0.0000000000000000, 0.0020463900000000, -0.0022584000000000 ] - [ -0.0032178000000000, 0.0008776200000000, -0.0005041200000000 ] - [ 0.0000000000000000, -0.0019294900000000, 0.0069885400000000 ] - [ 0.0000000000000000, -0.0002023600000000, -0.0011059700000000 ] - [ -0.0011492200000000, 0.0003053800000000, 0.0020009600000000 ] - [ -0.0005796700000000, -0.0009496500000000, 0.0017365000000000 ] - [ 0.0000792900000000, 0.0002987200000000, 0.0027619200000000 ] - [ 0.0002299600000000, 0.0007604400000000, -0.0041331800000000 ] - [ -0.0002299600000000, 0.0007604400000000, -0.0041331800000000 ] - [ 0.0011492200000000, 0.0003053800000000, 0.0020009600000000 ] - [ 0.0005796700000000, -0.0009496500000000, 0.0017365000000000 ] - [ 0.0000000000000000, 0.0002895600000000, 0.0009752300000000 ] - [ -0.0000792900000000, 0.0002987200000000, 0.0027619200000000 ] - [ -0.0048569200000000, 0.0059676600000000, -0.0056876600000000 ] - [ -0.0043688000000000, -0.0044429500000000, -0.0000451100000000 ] - [ 0.0048569200000000, 0.0059676600000000, -0.0056876600000000 ] - [ 0.0000000000000000, 0.0011559100000000, -0.0019054100000000 ] - [ 0.0043688000000000, -0.0044429500000000, -0.0000451100000000 ] - [ 0.0000000000000000, -0.0002474400000000, 0.0018405400000000 ] - [ 0.0008909600000000, 0.0000265600000000, 0.0002814500000000 ] - [ 0.0009106900000000, -0.0009003000000000, 0.0001869500000000 ] - [ -0.0039717600000000, -0.0028628400000000, -0.0059059600000000 ] - [ -0.0157707500000000, -0.0129799500000000, 0.0463362200000000 ] - [ -0.0030455900000000, -0.0002451000000000, -0.0033577000000000 ] - [ 0.0006455800000000, 0.0021459600000000, 0.0054245500000000 ] - [ 0.0000000000000000, -0.1427534600000000, 0.4643853600000000 ] - [ -0.0009620400000000, 0.0000650300000000, 0.0018936600000000 ] - [ 0.0002142100000000, 0.0002267400000000, -0.0008994300000000 ] - [ -0.0013006900000000, 0.0017934200000000, -0.0013345000000000 ] - [ -0.0018584100000000, -0.0012236400000000, -0.0001241400000000 ] - [ 0.0000000000000000, -0.0019233600000000, -0.0048436400000000 ] - [ 0.0000000000000000, -0.0000222300000000, 0.0006023300000000 ] - [ 0.0040383000000000, 0.0032645700000000, -0.0040194700000000 ] - [ 0.0013006900000000, 0.0017934200000000, -0.0013345000000000 ] - [ 0.0000000000000000, -0.0007095600000000, 0.0020508900000000 ] - [ 0.0032285000000000, -0.0007945200000000, -0.0047147000000000 ] - [ 0.0000000000000000, -0.0015151900000000, -0.0017320600000000 ] - [ -0.0003218400000000, -0.0021214900000000, -0.0020407600000000 ] - [ 0.0157707500000000, -0.0129799500000000, 0.0463362200000000 ] - [ 0.0000005400000000, -0.0004126000000000, -0.0010868100000000 ] - [ 0.0000000000000000, 0.2153459900000000, 0.3613429200000000 ] - [ -0.0002142100000000, 0.0002267400000000, -0.0008994300000000 ] - [ 0.0000000000000000, 0.0024849500000000, -0.0062133200000000 ] - [ -0.0020310000000000, -0.0026873500000000, 0.0054579100000000 ] - [ -0.0036771900000000, -0.0054343800000000, 0.0004475900000000 ] - [ 0.0018584100000000, -0.0012236400000000, -0.0001241400000000 ] - [ -0.0024245500000000, 0.0019122100000000, 0.0012722100000000 ] - [ 0.0000000000000000, -0.0009935600000000, -0.0026804500000000 ] - [ -0.0008909600000000, 0.0000265600000000, 0.0002814500000000 ] - [ 0.0024245500000000, 0.0019122100000000, 0.0012722100000000 ] - [ -0.0032285000000000, -0.0007945200000000, -0.0047147000000000 ] - [ -0.0000005400000000, -0.0004126000000000, -0.0010868100000000 ] - [ -0.0006455800000000, 0.0021459600000000, 0.0054245500000000 ] - [ -0.0009106900000000, -0.0009003000000000, 0.0001869500000000 ] - [ 0.0030455900000000, -0.0002451000000000, -0.0033577000000000 ] - [ 0.0009620400000000, 0.0000650300000000, 0.0018936600000000 ] - [ -0.0040383000000000, 0.0032645700000000, -0.0040194700000000 ] - [ 0.0039717600000000, -0.0028628400000000, -0.0059059600000000 ] - [ 0.0020310000000000, -0.0026873500000000, 0.0054579100000000 ] - [ 0.0036771900000000, -0.0054343800000000, 0.0004475900000000 ] - [ 0.0003218400000000, -0.0021214900000000, -0.0020407600000000 ] - [ 0.0007180600000000, -0.0000414500000000, 0.0010545400000000 ] - [ -0.0007180600000000, -0.0000414500000000, 0.0010545400000000 ] - [ -0.0003527000000000, 0.0015218100000000, -0.0000918900000000 ] - [ -0.0030885500000000, 0.0048658400000000, 0.0000103500000000 ] - [ 0.0002457200000000, 0.0000432200000000, -0.0003040000000000 ] - [ -0.0000288100000000, 0.0003307000000000, 0.0007417500000000 ] - [ -0.0004020600000000, -0.0004784300000000, -0.0010856200000000 ] - [ -0.0001392400000000, 0.0004901500000000, 0.0010512500000000 ] - [ 0.0000000000000000, -0.0000702000000000, 0.0005533600000000 ] - [ -0.0022572200000000, -0.0004926500000000, 0.0034193600000000 ] - [ -0.0000382700000000, -0.0001727600000000, -0.0012297100000000 ] - [ 0.0003454900000000, -0.0001628100000000, -0.0004599700000000 ] - [ 0.0015739500000000, 0.0008740000000000, -0.0014572200000000 ] - [ 0.0000000000000000, -0.0002939200000000, -0.0010145100000000 ] - [ 0.0000000000000000, 0.0000082600000000, 0.0005921400000000 ] - [ -0.0001334300000000, -0.0001360000000000, -0.0003664700000000 ] - [ -0.0003454900000000, -0.0001628100000000, -0.0004599700000000 ] - [ 0.0000000000000000, -0.0004685000000000, 0.0015095000000000 ] - [ 0.0005369800000000, 0.0000172700000000, -0.0013278300000000 ] - [ 0.0000000000000000, 0.0000153300000000, -0.0003108700000000 ] - [ -0.0002914200000000, -0.0004108100000000, -0.0005020100000000 ] - [ 0.0000288100000000, 0.0003307000000000, 0.0007417500000000 ] - [ -0.0004167500000000, 0.0002981000000000, -0.0015000400000000 ] - [ 0.0000000000000000, 0.0003160600000000, 0.0004737000000000 ] - [ 0.0000382700000000, -0.0001727600000000, -0.0012297100000000 ] - [ 0.0000000000000000, 0.0001727200000000, -0.0010583900000000 ] - [ -0.0019005000000000, 0.0002600500000000, 0.0022218000000000 ] - [ 0.0006382000000000, 0.0008170200000000, 0.0003544600000000 ] - [ -0.0015739500000000, 0.0008740000000000, -0.0014572200000000 ] - [ 0.0019562900000000, -0.0014621900000000, -0.0005055600000000 ] - [ 0.0000000000000000, -0.0002988300000000, -0.0006290000000000 ] - [ 0.0003527000000000, 0.0015218100000000, -0.0000918900000000 ] - [ -0.0019562900000000, -0.0014621900000000, -0.0005055600000000 ] - [ -0.0005369800000000, 0.0000172700000000, -0.0013278300000000 ] - [ 0.0004167500000000, 0.0002981000000000, -0.0015000400000000 ] - [ 0.0001392400000000, 0.0004901500000000, 0.0010512500000000 ] - [ 0.0030885500000000, 0.0048658400000000, 0.0000103500000000 ] - [ 0.0004020600000000, -0.0004784300000000, -0.0010856200000000 ] - [ 0.0022572200000000, -0.0004926500000000, 0.0034193600000000 ] - [ 0.0001334300000000, -0.0001360000000000, -0.0003664700000000 ] - [ -0.0002457200000000, 0.0000432200000000, -0.0003040000000000 ] - [ 0.0019005000000000, 0.0002600500000000, 0.0022218000000000 ] - [ -0.0006382000000000, 0.0008170200000000, 0.0003544600000000 ] - [ 0.0002914200000000, -0.0004108100000000, -0.0005020100000000 ] - [ 0.0002906100000000, -0.0013568800000000, 0.0015876000000000 ] - [ -0.0002906100000000, -0.0013568800000000, 0.0015876000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0019386200000000, -0.0024328000000000 ] - [ 0.0000000000000000, -0.0012264600000000, 0.0017923600000000 ] - [ 0.0000000000000000, 0.0187320700000000, -0.0235120000000000 ] - [ 0.0000000000000000, -0.0123987500000000, -0.0233808900000000 ] - [ 0.0000000000000000, -0.0000064200000000, -0.0007315900000000 ] - [ 0.0000000000000000, 0.0005806000000000, 0.0010066900000000 ] - [ 0.0000000000000000, -0.0005893700000000, -0.0002352800000000 ] - [ 0.0000000000000000, 0.0002390400000000, -0.0003304800000000 ] - [ 0.0000000000000000, 0.0869621600000000, 0.9421270800000000 ] - [ -0.0082823400000000, 0.0057469500000000, -0.0042273500000000 ] - [ -0.0057842900000000, -0.0052806800000000, -0.0087023600000000 ] - [ -0.0001708600000000, -0.0020583200000000, -0.0053306900000000 ] - [ -0.0082153600000000, -0.0107080800000000, 0.0086017800000000 ] - [ 0.0082153600000000, -0.0107080800000000, 0.0086017800000000 ] - [ 0.0082823400000000, 0.0057469500000000, -0.0042273500000000 ] - [ 0.0057842900000000, -0.0052806800000000, -0.0087023600000000 ] - [ 0.0000000000000000, -0.0022960800000000, -0.0049670300000000 ] - [ 0.0001708600000000, -0.0020583200000000, -0.0053306900000000 ] - [ -0.0023059600000000, 0.0024477200000000, 0.0035696200000000 ] - [ -0.0037436800000000, -0.0008797300000000, 0.0004941600000000 ] - [ 0.0023059600000000, 0.0024477200000000, 0.0035696200000000 ] - [ 0.0000000000000000, -0.0018843500000000, 0.0017972800000000 ] - [ 0.0037436800000000, -0.0008797300000000, 0.0004941600000000 ] - [ 0.0000000000000000, 0.0017860400000000, -0.0065326700000000 ] - [ 0.0000000000000000, 0.0003541700000000, 0.0015833600000000 ] - [ 0.0006130000000000, -0.0003063000000000, -0.0019926900000000 ] - [ 0.0004559300000000, 0.0009062300000000, -0.0020122400000000 ] - [ -0.0002014700000000, -0.0003437500000000, -0.0025019000000000 ] - [ -0.0003453900000000, -0.0007058300000000, 0.0044005600000000 ] - [ 0.0003453900000000, -0.0007058300000000, 0.0044005600000000 ] - [ -0.0006130000000000, -0.0003063000000000, -0.0019926900000000 ] - [ -0.0004559300000000, 0.0009062300000000, -0.0020122400000000 ] - [ 0.0000000000000000, -0.0004395000000000, -0.0014560000000000 ] - [ 0.0002014700000000, -0.0003437500000000, -0.0025019000000000 ] - [ 0.0047239900000000, -0.0059093800000000, 0.0054450100000000 ] - [ 0.0038506600000000, 0.0044612600000000, 0.0000344400000000 ] - [ -0.0047239900000000, -0.0059093800000000, 0.0054450100000000 ] - [ 0.0000000000000000, -0.0010137200000000, 0.0014395100000000 ] - [ -0.0038506600000000, 0.0044612600000000, 0.0000344400000000 ] - [ 0.0000000000000000, 0.0001123300000000, -0.0013680600000000 ] - [ -0.0007624100000000, 0.0000955100000000, -0.0003858200000000 ] - [ -0.0007827000000000, 0.0007794800000000, -0.0000758500000000 ] - [ 0.0040805500000000, 0.0026581100000000, 0.0058820800000000 ] - [ 0.0150288300000000, 0.0128974700000000, -0.0462276500000000 ] - [ 0.0032248300000000, 0.0000457200000000, 0.0036234000000000 ] - [ -0.0007589000000000, -0.0019156100000000, -0.0053601600000000 ] - [ 0.0000000000000000, 0.1317123000000000, -0.4386391500000000 ] - [ 0.0010546200000000, 0.0000818200000000, -0.0019420100000000 ] - [ -0.0001007800000000, -0.0004449400000000, 0.0009135000000000 ] - [ 0.0011899400000000, -0.0019275400000000, 0.0012360100000000 ] - [ 0.0020063500000000, 0.0010226100000000, -0.0001153400000000 ] - [ 0.0000000000000000, 0.0016943600000000, 0.0045597300000000 ] - [ 0.0000000000000000, 0.0002555900000000, -0.0003049600000000 ] - [ -0.0039430100000000, -0.0031583100000000, 0.0041545000000000 ] - [ -0.0011899400000000, -0.0019275400000000, 0.0012360100000000 ] - [ 0.0000000000000000, 0.0007395400000000, -0.0015822900000000 ] - [ -0.0032271100000000, 0.0006892700000000, 0.0047207100000000 ] - [ 0.0000000000000000, 0.0012640900000000, 0.0020371300000000 ] - [ 0.0003109400000000, 0.0015399800000000, 0.0021638600000000 ] - [ -0.0150288300000000, 0.0128974700000000, -0.0462276500000000 ] - [ 0.0000202100000000, -0.0001751000000000, 0.0009725000000000 ] - [ 0.0000000000000000, -0.2297390200000000, -0.3769463000000000 ] - [ 0.0001007800000000, -0.0004449400000000, 0.0009135000000000 ] - [ 0.0000000000000000, -0.0025188200000000, 0.0057638800000000 ] - [ 0.0018576000000000, 0.0028745200000000, -0.0051731000000000 ] - [ 0.0035595300000000, 0.0056564000000000, -0.0004765000000000 ] - [ -0.0020063500000000, 0.0010226100000000, -0.0001153400000000 ] - [ 0.0026110200000000, -0.0017276400000000, -0.0015483300000000 ] - [ 0.0000000000000000, 0.0009604400000000, 0.0031572800000000 ] - [ 0.0007624100000000, 0.0000955100000000, -0.0003858200000000 ] - [ -0.0026110200000000, -0.0017276400000000, -0.0015483300000000 ] - [ 0.0032271100000000, 0.0006892700000000, 0.0047207100000000 ] - [ -0.0000202100000000, -0.0001751000000000, 0.0009725000000000 ] - [ 0.0007589000000000, -0.0019156100000000, -0.0053601600000000 ] - [ 0.0007827000000000, 0.0007794800000000, -0.0000758500000000 ] - [ -0.0032248300000000, 0.0000457200000000, 0.0036234000000000 ] - [ -0.0010546200000000, 0.0000818200000000, -0.0019420100000000 ] - [ 0.0039430100000000, -0.0031583100000000, 0.0041545000000000 ] - [ -0.0040805500000000, 0.0026581100000000, 0.0058820800000000 ] - [ -0.0018576000000000, 0.0028745200000000, -0.0051731000000000 ] - [ -0.0035595300000000, 0.0056564000000000, -0.0004765000000000 ] - [ -0.0003109400000000, 0.0015399800000000, 0.0021638600000000 ] - [ -0.0007327000000000, 0.0006226400000000, -0.0009436900000000 ] - [ 0.0007327000000000, 0.0006226400000000, -0.0009436900000000 ] - [ 0.0004799900000000, -0.0014109400000000, -0.0000138100000000 ] - [ 0.0032245200000000, -0.0049970200000000, 0.0001038200000000 ] - [ -0.0001299800000000, -0.0002576600000000, 0.0002943900000000 ] - [ 0.0000402400000000, 0.0002497400000000, -0.0008618700000000 ] - [ 0.0005564800000000, 0.0002774800000000, 0.0013348500000000 ] - [ 0.0000259700000000, -0.0002774600000000, -0.0010388000000000 ] - [ 0.0000000000000000, 0.0003106200000000, -0.0008584800000000 ] - [ 0.0022561600000000, 0.0005948200000000, -0.0034243100000000 ] - [ 0.0001612500000000, -0.0000345300000000, 0.0012428000000000 ] - [ -0.0004720000000000, 0.0000444900000000, 0.0003495900000000 ] - [ -0.0014249000000000, -0.0010785300000000, 0.0012169000000000 ] - [ 0.0000000000000000, 0.0000473400000000, 0.0007062400000000 ] - [ 0.0000000000000000, 0.0002336700000000, -0.0002921500000000 ] - [ 0.0002605700000000, 0.0002543900000000, 0.0004734900000000 ] - [ 0.0004720000000000, 0.0000444900000000, 0.0003495900000000 ] - [ 0.0000000000000000, 0.0005020000000000, -0.0010399300000000 ] - [ -0.0005406800000000, -0.0001250600000000, 0.0013331900000000 ] - [ 0.0000000000000000, -0.0002585100000000, 0.0006225600000000 ] - [ 0.0002782400000000, -0.0001718000000000, 0.0006231800000000 ] - [ -0.0000402400000000, 0.0002497400000000, -0.0008618700000000 ] - [ 0.0004313700000000, -0.0008848500000000, 0.0013871700000000 ] - [ 0.0000000000000000, -0.0002878900000000, -0.0009513200000000 ] - [ -0.0001612500000000, -0.0000345300000000, 0.0012428000000000 ] - [ 0.0000000000000000, -0.0002090100000000, 0.0005907300000000 ] - [ 0.0017482100000000, -0.0000631800000000, -0.0019732500000000 ] - [ -0.0007565200000000, -0.0006097200000000, -0.0003785600000000 ] - [ 0.0014249000000000, -0.0010785300000000, 0.0012169000000000 ] - [ -0.0017936500000000, 0.0016565700000000, 0.0002473800000000 ] - [ 0.0000000000000000, 0.0002692600000000, 0.0011048000000000 ] - [ -0.0004799900000000, -0.0014109400000000, -0.0000138100000000 ] - [ 0.0017936500000000, 0.0016565700000000, 0.0002473800000000 ] - [ 0.0005406800000000, -0.0001250600000000, 0.0013331900000000 ] - [ -0.0004313700000000, -0.0008848500000000, 0.0013871700000000 ] - [ -0.0000259700000000, -0.0002774600000000, -0.0010388000000000 ] - [ -0.0032245200000000, -0.0049970200000000, 0.0001038200000000 ] - [ -0.0005564800000000, 0.0002774800000000, 0.0013348500000000 ] - [ -0.0022561600000000, 0.0005948200000000, -0.0034243100000000 ] - [ -0.0002605700000000, 0.0002543900000000, 0.0004734900000000 ] - [ 0.0001299800000000, -0.0002576600000000, 0.0002943900000000 ] - [ -0.0017482100000000, -0.0000631800000000, -0.0019732500000000 ] - [ 0.0007565200000000, -0.0006097200000000, -0.0003785600000000 ] - [ -0.0002782400000000, -0.0001718000000000, 0.0006231800000000 ] - [ -0.0003044100000000, 0.0019356400000000, -0.0014762700000000 ] - [ 0.0003044100000000, 0.0019356400000000, -0.0014762700000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0119023400000000, 0.0166611900000000, -0.0049420100000000 ] - [ -0.0009727500000000, -0.0003508200000000, 0.0000913800000000 ] - [ -0.0009727500000000, 0.0003508200000000, -0.0000913800000000 ] - [ 0.0119023400000000, -0.0166611900000000, 0.0049420100000000 ] - [ 0.0041793900000000, 0.0051832000000000, -0.0002696000000000 ] - [ 0.0009656000000000, 0.0014065400000000, -0.0006074100000000 ] - [ 0.0009656000000000, -0.0014065400000000, 0.0006074100000000 ] - [ 0.0041793900000000, -0.0051832000000000, 0.0002696000000000 ] - [ -0.0023422900000000, 0.0048260600000000, 0.0082314800000000 ] - [ -0.5195800900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0036038800000000, -0.0008118900000000, -0.0020927000000000 ] - [ 0.0304058300000000, 0.0351333700000000, 0.0472327300000000 ] - [ 0.0036038800000000, 0.0008118900000000, 0.0020927000000000 ] - [ -0.0149844200000000, 0.0048391500000000, -0.0045336400000000 ] - [ 0.0164372200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0149844200000000, -0.0048391500000000, 0.0045336400000000 ] - [ -0.0023422900000000, -0.0048260600000000, -0.0082314800000000 ] - [ 0.0089824500000000, -0.0005490500000000, -0.0030578400000000 ] - [ 0.0304058300000000, -0.0351333700000000, -0.0472327300000000 ] - [ 0.0029462500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0089824500000000, 0.0005490500000000, 0.0030578400000000 ] - [ 0.0001170400000000, 0.0019878200000000, 0.0038696800000000 ] - [ 0.0000717500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001170400000000, -0.0019878200000000, -0.0038696800000000 ] - [ 0.0005928600000000, -0.0022803600000000, -0.0006408200000000 ] - [ 0.0033548200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024855700000000, -0.0002429500000000, -0.0010817000000000 ] - [ 0.0035214200000000, 0.0010129800000000, -0.0012593000000000 ] - [ -0.0024855700000000, 0.0002429500000000, 0.0010817000000000 ] - [ 0.0027432400000000, -0.0000438600000000, 0.0008767900000000 ] - [ -0.0045606300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027432400000000, 0.0000438600000000, -0.0008767900000000 ] - [ 0.0005928600000000, 0.0022803600000000, 0.0006408200000000 ] - [ -0.0047847100000000, 0.0014448900000000, -0.0023085200000000 ] - [ 0.0035214200000000, -0.0010129800000000, 0.0012593000000000 ] - [ -0.0016575000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0047847100000000, -0.0014448900000000, 0.0023085200000000 ] - [ 0.0120133400000000, 0.0042188300000000, -0.0037012500000000 ] - [ 0.0014955600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0120133400000000, -0.0042188300000000, 0.0037012500000000 ] - [ -0.0000426000000000, -0.0001750400000000, -0.0003641200000000 ] - [ -0.0000426000000000, 0.0001750400000000, 0.0003641200000000 ] - [ -0.0004745700000000, 0.0000605900000000, 0.0004317700000000 ] - [ -0.0014238200000000, -0.0012174900000000, -0.0018977000000000 ] - [ 0.0824904700000000, -0.0242416800000000, 0.0509279200000000 ] - [ 0.0033365500000000, 0.0005214200000000, 0.0011741500000000 ] - [ 0.0006477700000000, -0.0004670400000000, -0.0025296700000000 ] - [ -0.0022975500000000, 0.0000439200000000, 0.0003779300000000 ] - [ -0.0019928100000000, -0.0019411100000000, 0.0012469700000000 ] - [ 0.1467510900000000, 0.1745905600000000, 0.0338842700000000 ] - [ -0.0016246000000000, -0.0003362900000000, 0.0009142300000000 ] - [ -0.0004607000000000, 0.0024510600000000, 0.0025950300000000 ] - [ -0.0004607000000000, -0.0024510600000000, -0.0025950300000000 ] - [ -0.0070662600000000, -0.0011356800000000, 0.0001961900000000 ] - [ -0.0070662600000000, 0.0011356800000000, -0.0001961900000000 ] - [ 0.0000876200000000, 0.0000625500000000, -0.0014588600000000 ] - [ 0.0089101300000000, -0.0072095300000000, -0.0165100000000000 ] - [ 0.0006477700000000, 0.0004670400000000, 0.0025296700000000 ] - [ 0.0068322600000000, 0.0034932500000000, 0.0027239600000000 ] - [ 0.0068322600000000, -0.0034932500000000, -0.0027239600000000 ] - [ -0.0108213800000000, 0.0038454400000000, -0.0057339600000000 ] - [ -0.0007723500000000, -0.0004810400000000, -0.0068907700000000 ] - [ 0.0021495000000000, -0.0028402300000000, 0.0019391300000000 ] - [ 0.0000876200000000, -0.0000625500000000, 0.0014588600000000 ] - [ 0.0017695100000000, -0.0002020000000000, 0.0006841800000000 ] - [ 0.0021495000000000, 0.0028402300000000, -0.0019391300000000 ] - [ 0.0017695100000000, 0.0002020000000000, -0.0006841800000000 ] - [ 0.0824904700000000, 0.0242416800000000, -0.0509279200000000 ] - [ -0.0007723500000000, 0.0004810400000000, 0.0068907700000000 ] - [ -0.0012728100000000, 0.0005378900000000, -0.0000004200000000 ] - [ -0.0059804200000000, -0.0008348700000000, -0.0043026300000000 ] - [ -0.0022975500000000, -0.0000439200000000, -0.0003779300000000 ] - [ -0.0058284900000000, -0.0030806500000000, 0.0009175400000000 ] - [ -0.0004745700000000, -0.0000605900000000, -0.0004317700000000 ] - [ -0.0012728100000000, -0.0005378900000000, 0.0000004200000000 ] - [ -0.0059804200000000, 0.0008348700000000, 0.0043026300000000 ] - [ 0.0089101300000000, 0.0072095300000000, 0.0165100000000000 ] - [ 0.1467510900000000, -0.1745905600000000, -0.0338842700000000 ] - [ 0.0033365500000000, -0.0005214200000000, -0.0011741500000000 ] - [ -0.0016246000000000, 0.0003362900000000, -0.0009142300000000 ] - [ -0.0019928100000000, 0.0019411100000000, -0.0012469700000000 ] - [ -0.0014238200000000, 0.0012174900000000, 0.0018977000000000 ] - [ -0.0058284900000000, 0.0030806500000000, -0.0009175400000000 ] - [ -0.0108213800000000, -0.0038454400000000, 0.0057339600000000 ] - [ -0.0002796300000000, -0.0001122300000000, -0.0000219100000000 ] - [ -0.0002796300000000, 0.0001122300000000, 0.0000219100000000 ] - [ 0.0007556200000000, 0.0006022900000000, 0.0002767300000000 ] - [ 0.0008840700000000, 0.0009832300000000, 0.0000573800000000 ] - [ -0.0017771600000000, -0.0005646900000000, -0.0005972600000000 ] - [ -0.0009797400000000, -0.0004350400000000, -0.0002344100000000 ] - [ -0.0002084200000000, 0.0007809400000000, -0.0000551200000000 ] - [ 0.0022529500000000, -0.0000401400000000, -0.0019820500000000 ] - [ -0.0068913700000000, -0.0116480100000000, -0.0039481300000000 ] - [ -0.0016700400000000, -0.0011381600000000, 0.0000859100000000 ] - [ 0.0008792800000000, -0.0000213000000000, -0.0002477400000000 ] - [ -0.0035386500000000, 0.0015451800000000, -0.0011553900000000 ] - [ -0.0035386500000000, -0.0015451800000000, 0.0011553900000000 ] - [ 0.0016735200000000, 0.0014748900000000, -0.0001455800000000 ] - [ 0.0016735200000000, -0.0014748900000000, 0.0001455800000000 ] - [ -0.0017027600000000, -0.0017120900000000, 0.0026023000000000 ] - [ -0.0019018400000000, -0.0001669800000000, 0.0016037700000000 ] - [ -0.0002084200000000, -0.0007809400000000, 0.0000551200000000 ] - [ -0.0013521700000000, -0.0013396600000000, -0.0001728800000000 ] - [ -0.0013521700000000, 0.0013396600000000, 0.0001728800000000 ] - [ -0.0011652800000000, 0.0002822800000000, 0.0006216500000000 ] - [ -0.0006517000000000, 0.0014984200000000, 0.0008677600000000 ] - [ -0.0031330000000000, 0.0006139700000000, -0.0000618000000000 ] - [ -0.0017027600000000, 0.0017120900000000, -0.0026023000000000 ] - [ -0.0008923700000000, -0.0000487800000000, 0.0002783400000000 ] - [ -0.0031330000000000, -0.0006139700000000, 0.0000618000000000 ] - [ -0.0008923700000000, 0.0000487800000000, -0.0002783400000000 ] - [ -0.0017771600000000, 0.0005646900000000, 0.0005972600000000 ] - [ -0.0006517000000000, -0.0014984200000000, -0.0008677600000000 ] - [ 0.0004965700000000, -0.0000906400000000, -0.0000023500000000 ] - [ 0.0023262300000000, 0.0007052900000000, 0.0006761300000000 ] - [ 0.0022529500000000, 0.0000401400000000, 0.0019820500000000 ] - [ 0.0012479600000000, -0.0000127200000000, 0.0008283500000000 ] - [ 0.0007556200000000, -0.0006022900000000, -0.0002767300000000 ] - [ 0.0004965700000000, 0.0000906400000000, 0.0000023500000000 ] - [ 0.0023262300000000, -0.0007052900000000, -0.0006761300000000 ] - [ -0.0019018400000000, 0.0001669800000000, -0.0016037700000000 ] - [ -0.0016700400000000, 0.0011381600000000, -0.0000859100000000 ] - [ -0.0009797400000000, 0.0004350400000000, 0.0002344100000000 ] - [ 0.0008792800000000, 0.0000213000000000, 0.0002477400000000 ] - [ -0.0068913700000000, 0.0116480100000000, 0.0039481300000000 ] - [ 0.0008840700000000, -0.0009832300000000, -0.0000573800000000 ] - [ 0.0012479600000000, 0.0000127200000000, -0.0008283500000000 ] - [ -0.0011652800000000, -0.0002822800000000, -0.0006216500000000 ]- atom: 10 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0119550000000000, -0.0165567300000000, 0.0051810800000000 ] - [ 0.0009670500000000, 0.0003466900000000, 0.0001489200000000 ] - [ 0.0009670500000000, -0.0003466900000000, -0.0001489200000000 ] - [ -0.0119550000000000, 0.0165567300000000, -0.0051810800000000 ] - [ -0.0041762500000000, -0.0051923200000000, 0.0005166500000000 ] - [ -0.0009600500000000, -0.0014157500000000, 0.0008512400000000 ] - [ -0.0009600500000000, 0.0014157500000000, -0.0008512400000000 ] - [ -0.0041762500000000, 0.0051923200000000, -0.0005166500000000 ] - [ 0.0023197500000000, -0.0046680900000000, -0.0077255200000000 ] - [ 0.5240674100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0037321400000000, 0.0007575000000000, 0.0018097000000000 ] - [ -0.0305215600000000, -0.0351964800000000, -0.0473374600000000 ] - [ -0.0037321400000000, -0.0007575000000000, -0.0018097000000000 ] - [ 0.0150851200000000, -0.0047765400000000, 0.0047814500000000 ] - [ -0.0158042900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0150851200000000, 0.0047765400000000, -0.0047814500000000 ] - [ 0.0023197500000000, 0.0046680900000000, 0.0077255200000000 ] - [ -0.0088318200000000, 0.0004906400000000, 0.0032954300000000 ] - [ -0.0305215600000000, 0.0351964800000000, 0.0473374600000000 ] - [ -0.0034686500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0088318200000000, -0.0004906400000000, -0.0032954300000000 ] - [ -0.0001323500000000, -0.0018435100000000, -0.0043501700000000 ] - [ 0.0004659000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001323500000000, 0.0018435100000000, 0.0043501700000000 ] - [ -0.0005859300000000, 0.0024320200000000, 0.0011189700000000 ] - [ -0.0038880500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023666800000000, 0.0001896300000000, 0.0008191300000000 ] - [ -0.0036548900000000, -0.0010557400000000, 0.0015204000000000 ] - [ 0.0023666800000000, -0.0001896300000000, -0.0008191300000000 ] - [ -0.0026147800000000, 0.0000927600000000, -0.0006082900000000 ] - [ 0.0051051900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026147800000000, -0.0000927600000000, 0.0006082900000000 ] - [ -0.0005859300000000, -0.0024320200000000, -0.0011189700000000 ] - [ 0.0049173500000000, -0.0015021700000000, 0.0025900900000000 ] - [ -0.0036548900000000, 0.0010557400000000, -0.0015204000000000 ] - [ 0.0011259500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049173500000000, 0.0015021700000000, -0.0025900900000000 ] - [ -0.0119695500000000, -0.0040440700000000, 0.0032599000000000 ] - [ -0.0009676200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0119695500000000, 0.0040440700000000, -0.0032599000000000 ] - [ 0.0001672900000000, 0.0002945200000000, 0.0002539300000000 ] - [ 0.0001672900000000, -0.0002945200000000, -0.0002539300000000 ] - [ 0.0005943400000000, -0.0002684800000000, -0.0004384300000000 ] - [ 0.0014420000000000, 0.0017984000000000, 0.0017652900000000 ] - [ -0.0850220900000000, 0.0249496300000000, -0.0545971100000000 ] - [ -0.0034460000000000, -0.0003081100000000, -0.0011583900000000 ] - [ -0.0006435300000000, 0.0007084100000000, 0.0022152200000000 ] - [ 0.0022991700000000, 0.0000692300000000, -0.0003875800000000 ] - [ 0.0021091100000000, 0.0017223500000000, -0.0012339200000000 ] - [ -0.1465128900000000, -0.1695461700000000, -0.0329120000000000 ] - [ 0.0017802800000000, 0.0001426900000000, -0.0011600400000000 ] - [ 0.0004696800000000, -0.0026925300000000, -0.0029045700000000 ] - [ 0.0004696800000000, 0.0026925300000000, 0.0029045700000000 ] - [ 0.0071442000000000, 0.0012655200000000, -0.0000894700000000 ] - [ 0.0071442000000000, -0.0012655200000000, 0.0000894700000000 ] - [ -0.0000836500000000, -0.0000300600000000, 0.0019323600000000 ] - [ -0.0088996900000000, 0.0070707200000000, 0.0164776600000000 ] - [ -0.0006435300000000, -0.0007084100000000, -0.0022152200000000 ] - [ -0.0068265700000000, -0.0040614800000000, -0.0025904200000000 ] - [ -0.0068265700000000, 0.0040614800000000, 0.0025904200000000 ] - [ 0.0107111600000000, -0.0044129200000000, 0.0055619300000000 ] - [ 0.0007781900000000, 0.0005224800000000, 0.0063907300000000 ] - [ -0.0022594600000000, 0.0026332000000000, -0.0019336900000000 ] - [ -0.0000836500000000, 0.0000300600000000, -0.0019323600000000 ] - [ -0.0019270800000000, 0.0003925300000000, -0.0004299500000000 ] - [ -0.0022594600000000, -0.0026332000000000, 0.0019336900000000 ] - [ -0.0019270800000000, -0.0003925300000000, 0.0004299500000000 ] - [ -0.0850220900000000, -0.0249496300000000, 0.0545971100000000 ] - [ 0.0007781900000000, -0.0005224800000000, -0.0063907300000000 ] - [ 0.0011416100000000, -0.0004139100000000, -0.0001090700000000 ] - [ 0.0057953600000000, 0.0010212100000000, 0.0040276600000000 ] - [ 0.0022991700000000, -0.0000692300000000, 0.0003875800000000 ] - [ 0.0057916700000000, 0.0024929000000000, -0.0010299800000000 ] - [ 0.0005943400000000, 0.0002684800000000, 0.0004384300000000 ] - [ 0.0011416100000000, 0.0004139100000000, 0.0001090700000000 ] - [ 0.0057953600000000, -0.0010212100000000, -0.0040276600000000 ] - [ -0.0088996900000000, -0.0070707200000000, -0.0164776600000000 ] - [ -0.1465128900000000, 0.1695461700000000, 0.0329120000000000 ] - [ -0.0034460000000000, 0.0003081100000000, 0.0011583900000000 ] - [ 0.0017802800000000, -0.0001426900000000, 0.0011600400000000 ] - [ 0.0021091100000000, -0.0017223500000000, 0.0012339200000000 ] - [ 0.0014420000000000, -0.0017984000000000, -0.0017652900000000 ] - [ 0.0057916700000000, -0.0024929000000000, 0.0010299800000000 ] - [ 0.0107111600000000, 0.0044129200000000, -0.0055619300000000 ] - [ 0.0004081100000000, 0.0002335800000000, -0.0000874200000000 ] - [ 0.0004081100000000, -0.0002335800000000, 0.0000874200000000 ] - [ -0.0006415400000000, -0.0008149100000000, -0.0002885000000000 ] - [ -0.0008750900000000, -0.0004077100000000, -0.0001806400000000 ] - [ 0.0019378200000000, 0.0003717700000000, 0.0008493500000000 ] - [ 0.0008626700000000, 0.0006471300000000, 0.0002443900000000 ] - [ 0.0002070000000000, -0.0005393100000000, -0.0002558700000000 ] - [ -0.0022591900000000, 0.0001531500000000, 0.0019896900000000 ] - [ 0.0069599800000000, 0.0114198800000000, 0.0040141100000000 ] - [ 0.0015427900000000, 0.0010196300000000, -0.0001960300000000 ] - [ -0.0007216700000000, -0.0001712400000000, -0.0000039300000000 ] - [ 0.0035401300000000, -0.0017873500000000, 0.0008661600000000 ] - [ 0.0035401300000000, 0.0017873500000000, -0.0008661600000000 ] - [ -0.0015540600000000, -0.0013580400000000, 0.0002556600000000 ] - [ -0.0015540600000000, 0.0013580400000000, -0.0002556600000000 ] - [ 0.0016961800000000, 0.0017402100000000, -0.0021364100000000 ] - [ 0.0019028600000000, 0.0000514000000000, -0.0016028900000000 ] - [ 0.0002070000000000, 0.0005393100000000, 0.0002558700000000 ] - [ 0.0013361100000000, 0.0007598100000000, 0.0002966600000000 ] - [ 0.0013361100000000, -0.0007598100000000, -0.0002966600000000 ] - [ 0.0011879700000000, -0.0008684500000000, -0.0007443900000000 ] - [ 0.0006504300000000, -0.0014701100000000, -0.0013425400000000 ] - [ 0.0030110000000000, -0.0008218700000000, 0.0000767600000000 ] - [ 0.0016961800000000, -0.0017402100000000, 0.0021364100000000 ] - [ 0.0007350200000000, 0.0002419800000000, -0.0000285800000000 ] - [ 0.0030110000000000, 0.0008218700000000, -0.0000767600000000 ] - [ 0.0007350200000000, -0.0002419800000000, 0.0000285800000000 ] - [ 0.0019378200000000, -0.0003717700000000, -0.0008493500000000 ] - [ 0.0006504300000000, 0.0014701100000000, 0.0013425400000000 ] - [ -0.0006220500000000, 0.0002107700000000, -0.0001073300000000 ] - [ -0.0024897300000000, -0.0005120400000000, -0.0009270700000000 ] - [ -0.0022591900000000, -0.0001531500000000, -0.0019896900000000 ] - [ -0.0012574200000000, -0.0005607000000000, -0.0009575100000000 ] - [ -0.0006415400000000, 0.0008149100000000, 0.0002885000000000 ] - [ -0.0006220500000000, -0.0002107700000000, 0.0001073300000000 ] - [ -0.0024897300000000, 0.0005120400000000, 0.0009270700000000 ] - [ 0.0019028600000000, -0.0000514000000000, 0.0016028900000000 ] - [ 0.0015427900000000, -0.0010196300000000, 0.0001960300000000 ] - [ 0.0008626700000000, -0.0006471300000000, -0.0002443900000000 ] - [ -0.0007216700000000, 0.0001712400000000, 0.0000039300000000 ] - [ 0.0069599800000000, -0.0114198800000000, -0.0040141100000000 ] - [ -0.0008750900000000, 0.0004077100000000, 0.0001806400000000 ] - [ -0.0012574200000000, 0.0005607000000000, 0.0009575100000000 ] - [ 0.0011879700000000, 0.0008684500000000, 0.0007443900000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0187751300000000, 0.0187505000000000, -0.0056534900000000 ] - [ 0.0001764800000000, 0.0002756400000000, 0.0000993400000000 ] - [ -0.0001744100000000, 0.0002905800000000, -0.0001447900000000 ] - [ -0.0186735800000000, 0.0187396100000000, -0.0059227000000000 ] - [ 0.0017959800000000, 0.0010582100000000, 0.0005550100000000 ] - [ 0.0001362600000000, -0.0000259800000000, -0.0003013800000000 ] - [ -0.0001385600000000, -0.0000266500000000, -0.0005453300000000 ] - [ -0.0018221400000000, 0.0010504200000000, 0.0003090600000000 ] - [ 0.0000280700000000, -0.0084747300000000, -0.0054917700000000 ] - [ -0.0135596200000000, -0.9140092500000000, -0.1311986100000000 ] - [ 0.0002406700000000, -0.0015588100000000, -0.0003613600000000 ] - [ 0.0092435200000000, -0.0168305700000000, 0.0106142100000000 ] - [ -0.0003724200000000, -0.0015123200000000, -0.0001043900000000 ] - [ -0.0001172100000000, -0.0028867100000000, 0.0017858700000000 ] - [ 0.0002438500000000, -0.0140837600000000, -0.0025356500000000 ] - [ 0.0002579300000000, -0.0029230800000000, 0.0015348600000000 ] - [ -0.0000333600000000, -0.0086532000000000, -0.0059672100000000 ] - [ -0.0007152000000000, -0.0016332300000000, 0.0012165300000000 ] - [ -0.0093065900000000, -0.0170240200000000, 0.0103570100000000 ] - [ -0.0002689100000000, -0.0005053800000000, -0.0003246700000000 ] - [ 0.0008255300000000, -0.0015955400000000, 0.0009461700000000 ] - [ -0.0002713600000000, 0.0059084100000000, 0.0042157800000000 ] - [ 0.0002686200000000, -0.0007061400000000, -0.0001922900000000 ] - [ 0.0002896200000000, 0.0057739800000000, 0.0046879900000000 ] - [ 0.0001034300000000, 0.0012714700000000, 0.0005471200000000 ] - [ -0.0002715300000000, 0.0013045200000000, 0.0009153800000000 ] - [ -0.0010326400000000, 0.0016103600000000, -0.0013097500000000 ] - [ 0.0004615200000000, 0.0037377900000000, -0.0017400600000000 ] - [ 0.0008983500000000, 0.0016567500000000, -0.0010294200000000 ] - [ -0.0002133100000000, 0.0007881900000000, -0.0002134500000000 ] - [ 0.0002675600000000, 0.0045968200000000, 0.0019540700000000 ] - [ 0.0003340100000000, 0.0007350000000000, -0.0004812600000000 ] - [ -0.0001119100000000, 0.0011247800000000, 0.0000647300000000 ] - [ -0.0020788700000000, 0.0080838100000000, -0.0034172100000000 ] - [ -0.0005880800000000, 0.0037941800000000, -0.0020104200000000 ] - [ -0.0002627100000000, 0.0010701100000000, -0.0007812300000000 ] - [ 0.0022054000000000, 0.0081123500000000, -0.0036512400000000 ] - [ 0.0017403700000000, -0.0004240700000000, -0.0011088800000000 ] - [ 0.0002659200000000, 0.0008434600000000, -0.0003347300000000 ] - [ -0.0017239500000000, -0.0006042800000000, -0.0006488600000000 ] - [ 0.0001402500000000, 0.0004094600000000, 0.0000193700000000 ] - [ -0.0000141900000000, 0.0002914800000000, 0.0001276700000000 ] - [ 0.0002783800000000, 0.0005126200000000, 0.0002384000000000 ] - [ 0.0014529900000000, 0.0028573400000000, 0.0004066600000000 ] - [ -0.0137447800000000, 0.0534104400000000, -0.0154299500000000 ] - [ 0.0002836200000000, 0.0008958500000000, 0.0000286900000000 ] - [ -0.0002086500000000, 0.0012697900000000, 0.0016721700000000 ] - [ 0.0000082700000000, 0.0005829100000000, -0.0001464700000000 ] - [ -0.0021205200000000, -0.0028206300000000, 0.0016113500000000 ] - [ 0.1806795900000000, 0.4031577100000000, 0.0730906200000000 ] - [ -0.0000351900000000, 0.0002038100000000, 0.0000403200000000 ] - [ 0.0007651400000000, -0.0043236300000000, -0.0037657700000000 ] - [ -0.0007746200000000, -0.0040756800000000, -0.0034581900000000 ] - [ 0.0064238000000000, 0.0061780000000000, 0.0005141000000000 ] - [ -0.0062795100000000, 0.0060661500000000, 0.0004049400000000 ] - [ -0.0000906400000000, -0.0010796100000000, -0.0008727800000000 ] - [ -0.0015684200000000, 0.0052315900000000, 0.0027744400000000 ] - [ 0.0002093500000000, 0.0010325800000000, 0.0019745000000000 ] - [ 0.0015747800000000, 0.0034251300000000, 0.0000520400000000 ] - [ -0.0015910000000000, 0.0040085700000000, -0.0000517900000000 ] - [ 0.0023926600000000, 0.0008370700000000, 0.0013216100000000 ] - [ 0.0024176800000000, 0.0020867300000000, 0.0067342500000000 ] - [ 0.0014379800000000, -0.0057265200000000, 0.0027028200000000 ] - [ 0.0000872300000000, -0.0011164200000000, -0.0013419100000000 ] - [ -0.0000093900000000, 0.0008319500000000, -0.0001068800000000 ] - [ -0.0015658900000000, -0.0054870600000000, 0.0026752900000000 ] - [ -0.0001521100000000, 0.0006298400000000, -0.0003596800000000 ] - [ 0.0143545600000000, 0.0538214000000000, -0.0161745600000000 ] - [ -0.0024333200000000, 0.0020692000000000, 0.0072222600000000 ] - [ -0.0001444700000000, 0.0002986100000000, 0.0000522900000000 ] - [ -0.0001980800000000, 0.0021989700000000, -0.0000085400000000 ] - [ -0.0000058100000000, 0.0004776300000000, -0.0001486600000000 ] - [ 0.0009376400000000, 0.0006936300000000, -0.0001879100000000 ] - [ -0.0001609200000000, 0.0007267200000000, 0.0002515000000000 ] - [ 0.0000183000000000, 0.0001790300000000, 0.0001607600000000 ] - [ 0.0000576300000000, 0.0019945000000000, 0.0002298300000000 ] - [ 0.0015651300000000, 0.0053778400000000, 0.0027943800000000 ] - [ -0.1680380500000000, 0.3839441200000000, 0.0682397700000000 ] - [ -0.0004016000000000, 0.0006782400000000, 0.0000145100000000 ] - [ 0.0001950000000000, 0.0004053000000000, 0.0002929800000000 ] - [ 0.0022414600000000, -0.0026135000000000, 0.0016035200000000 ] - [ -0.0014366900000000, 0.0022757300000000, 0.0005207100000000 ] - [ -0.0009520200000000, 0.0012759000000000, -0.0000722400000000 ] - [ -0.0024703200000000, 0.0014197300000000, 0.0015014400000000 ] - [ -0.0001376000000000, -0.0004123100000000, -0.0000011800000000 ] - [ 0.0002669800000000, -0.0005356500000000, 0.0001064300000000 ] - [ 0.0002688100000000, -0.0003738300000000, 0.0002926900000000 ] - [ -0.0006261600000000, -0.0005061300000000, -0.0001277300000000 ] - [ -0.0004122600000000, -0.0012081100000000, -0.0001364700000000 ] - [ -0.0000477500000000, -0.0000871500000000, 0.0000923200000000 ] - [ -0.0000022800000000, -0.0001678300000000, -0.0000911200000000 ] - [ -0.0011204300000000, -0.0011868900000000, 0.0014672900000000 ] - [ -0.0009201100000000, 0.0073273500000000, -0.0035537100000000 ] - [ -0.0002618500000000, -0.0007501400000000, -0.0002170900000000 ] - [ -0.0001605200000000, -0.0006512700000000, 0.0004648900000000 ] - [ 0.0008483700000000, 0.0002454900000000, 0.0004098400000000 ] - [ -0.0008445000000000, 0.0004765800000000, 0.0007062800000000 ] - [ 0.0002172500000000, -0.0022560700000000, -0.0003889600000000 ] - [ -0.0000836100000000, -0.0023718200000000, -0.0004966500000000 ] - [ -0.0002557200000000, -0.0000647900000000, 0.0006927600000000 ] - [ -0.0004640900000000, -0.0006249300000000, 0.0007209100000000 ] - [ 0.0000040200000000, -0.0004128100000000, 0.0002205400000000 ] - [ -0.0002972300000000, -0.0007631900000000, 0.0000080400000000 ] - [ 0.0002878000000000, -0.0001829100000000, -0.0001119500000000 ] - [ 0.0014976800000000, -0.0027825100000000, -0.0000720300000000 ] - [ 0.0001372600000000, -0.0004744300000000, -0.0007213400000000 ] - [ -0.0002495000000000, 0.0005230700000000, -0.0004185800000000 ] - [ 0.0002556500000000, -0.0000875300000000, 0.0002196100000000 ] - [ -0.0002049900000000, -0.0002124100000000, 0.0003666400000000 ] - [ 0.0001419000000000, 0.0007424200000000, -0.0004312000000000 ] - [ 0.0000502000000000, -0.0004135600000000, 0.0001175900000000 ] - [ 0.0005728400000000, -0.0010089500000000, -0.0003885300000000 ] - [ -0.0001331400000000, -0.0005040900000000, -0.0002432100000000 ] - [ 0.0001246100000000, -0.0005332200000000, 0.0001137100000000 ] - [ -0.0013866400000000, -0.0024394700000000, -0.0009102600000000 ] - [ 0.0011266300000000, -0.0012940100000000, 0.0014802900000000 ] - [ -0.0020509300000000, -0.0040926700000000, 0.0007718600000000 ] - [ -0.0001492800000000, -0.0001634900000000, 0.0003004600000000 ] - [ -0.0002559800000000, -0.0006569400000000, 0.0002205600000000 ] - [ 0.0012277800000000, -0.0026388200000000, -0.0006533700000000 ] - [ 0.0004676100000000, -0.0005232600000000, 0.0007235400000000 ] - [ 0.0001391600000000, -0.0006303800000000, -0.0001087500000000 ] - [ -0.0000673500000000, -0.0002978100000000, 0.0000815600000000 ] - [ 0.0003144800000000, -0.0004490400000000, 0.0007102900000000 ] - [ 0.0010542300000000, 0.0076192400000000, -0.0036183600000000 ] - [ 0.0006451600000000, -0.0010923500000000, -0.0000068200000000 ] - [ 0.0020232200000000, -0.0034937800000000, 0.0008815600000000 ] - [ -0.0014868400000000, -0.0022013600000000, 0.0000467200000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0023082800000000, 0.0018064500000000, -0.0051625900000000 ] - [ 0.0011336500000000, 0.0007427200000000, 0.0031994500000000 ] - [ -0.0011259200000000, 0.0007380300000000, 0.0029574100000000 ] - [ -0.0023138400000000, 0.0018120800000000, -0.0054086600000000 ] - [ 0.0034563100000000, 0.0024633600000000, -0.0060123700000000 ] - [ 0.0000595700000000, -0.0005471200000000, 0.0035510100000000 ] - [ -0.0000640600000000, -0.0005374300000000, 0.0033139500000000 ] - [ -0.0034548000000000, 0.0024502900000000, -0.0062659600000000 ] - [ 0.0097211500000000, -0.0062319000000000, 0.0044578900000000 ] - [ 0.0060236000000000, -0.1310576200000000, -0.3707781800000000 ] - [ -0.0020805200000000, 0.0007000200000000, 0.0030350500000000 ] - [ 0.0504846900000000, 0.0463976900000000, 0.0553280400000000 ] - [ 0.0019794800000000, 0.0007594700000000, 0.0032989600000000 ] - [ 0.0068555500000000, -0.0034392300000000, 0.0212347500000000 ] - [ 0.0002529100000000, -0.0025350100000000, -0.0053599300000000 ] - [ -0.0067652000000000, -0.0035154200000000, 0.0208902600000000 ] - [ -0.0096440500000000, -0.0063316000000000, 0.0039802700000000 ] - [ 0.0039515800000000, 0.0009176700000000, -0.0027072300000000 ] - [ -0.0510707400000000, 0.0463297400000000, 0.0552394100000000 ] - [ -0.0002607900000000, 0.0003250700000000, 0.0039165000000000 ] - [ -0.0038119000000000, 0.0009551100000000, -0.0029841000000000 ] - [ 0.0007476800000000, 0.0017072500000000, -0.0002828300000000 ] - [ 0.0002466200000000, 0.0001922500000000, 0.0146530000000000 ] - [ -0.0007474500000000, 0.0015521100000000, 0.0002044000000000 ] - [ -0.0006973600000000, 0.0019226600000000, 0.0022323100000000 ] - [ -0.0002638900000000, 0.0009151200000000, -0.0012030100000000 ] - [ -0.0004532400000000, -0.0006881700000000, 0.0012818900000000 ] - [ -0.0004578100000000, 0.0001737600000000, -0.0010458400000000 ] - [ 0.0003240600000000, -0.0006355000000000, 0.0015420200000000 ] - [ -0.0008679900000000, -0.0002634700000000, 0.0009188200000000 ] - [ 0.0002636500000000, 0.0019543600000000, -0.0024223500000000 ] - [ 0.0009966100000000, -0.0003159200000000, 0.0006556800000000 ] - [ 0.0006956000000000, 0.0017763600000000, 0.0017598100000000 ] - [ -0.0002037300000000, -0.0003336300000000, -0.0013591600000000 ] - [ 0.0003323000000000, 0.0002249800000000, -0.0013199900000000 ] - [ -0.0002690900000000, 0.0007819000000000, 0.0023878300000000 ] - [ 0.0003324300000000, -0.0002792900000000, -0.0016407500000000 ] - [ -0.0160537400000000, -0.0101317600000000, -0.0007345800000000 ] - [ 0.0002690300000000, 0.0003347700000000, 0.0014911300000000 ] - [ 0.0161013100000000, -0.0103210900000000, -0.0002619600000000 ] - [ -0.0002711600000000, 0.0002805000000000, -0.0035019400000000 ] - [ 0.0004097000000000, 0.0001567700000000, -0.0033967900000000 ] - [ 0.0004107900000000, -0.0005352700000000, -0.0010601300000000 ] - [ -0.0027873300000000, -0.0006624500000000, -0.0011619700000000 ] - [ 0.0418342100000000, -0.0278463800000000, 0.0854875600000000 ] - [ -0.0026570100000000, -0.0017133600000000, -0.0047724800000000 ] - [ -0.0013256000000000, 0.0024118400000000, -0.0032933600000000 ] - [ 0.0004670800000000, -0.0002727700000000, -0.0003954700000000 ] - [ -0.0002530600000000, -0.0004678900000000, 0.0008468800000000 ] - [ 0.0298669300000000, 0.0678605100000000, 0.0660291500000000 ] - [ 0.0014048800000000, 0.0001675200000000, -0.0021963900000000 ] - [ 0.0003226300000000, -0.0008315500000000, -0.0001011400000000 ] - [ -0.0003235400000000, -0.0005897900000000, 0.0002104500000000 ] - [ 0.0012699100000000, 0.0011778200000000, 0.0016373100000000 ] - [ -0.0011282800000000, 0.0010597400000000, 0.0015334000000000 ] - [ -0.0004015700000000, -0.0007061400000000, 0.0000750700000000 ] - [ 0.0053087300000000, -0.0055188800000000, -0.0192448900000000 ] - [ 0.0013128600000000, 0.0021549900000000, -0.0029864200000000 ] - [ 0.0057810800000000, 0.0028192900000000, -0.0052258300000000 ] - [ -0.0058262100000000, 0.0034157500000000, -0.0054038700000000 ] - [ -0.0175616100000000, 0.0058886500000000, -0.0109919700000000 ] - [ -0.0021691000000000, 0.0022952600000000, 0.0007468600000000 ] - [ 0.0004577900000000, -0.0002799200000000, 0.0011734800000000 ] - [ 0.0003996300000000, -0.0007288300000000, -0.0004054100000000 ] - [ 0.0038378300000000, 0.0021281900000000, -0.0087168500000000 ] - [ -0.0005740400000000, -0.0000693600000000, 0.0011676800000000 ] - [ -0.0039734000000000, 0.0019272200000000, -0.0089515000000000 ] - [ -0.0465815800000000, -0.0286285000000000, 0.0902229300000000 ] - [ 0.0021555300000000, 0.0022510700000000, 0.0012022400000000 ] - [ 0.0000459400000000, -0.0000628800000000, -0.0012596600000000 ] - [ 0.0017737600000000, 0.0008996100000000, 0.0023577700000000 ] - [ -0.0004803200000000, -0.0003764300000000, -0.0004089600000000 ] - [ -0.0046490900000000, -0.0018994300000000, 0.0009814700000000 ] - [ -0.0003021600000000, -0.0003210400000000, -0.0010444800000000 ] - [ -0.0001744300000000, -0.0001833500000000, -0.0011528600000000 ] - [ -0.0019263300000000, 0.0006979700000000, 0.0026026900000000 ] - [ -0.0052602200000000, -0.0054040700000000, -0.0192378300000000 ] - [ -0.0308616100000000, 0.0692567400000000, 0.0673402000000000 ] - [ 0.0025439500000000, -0.0019183600000000, -0.0047779700000000 ] - [ -0.0012551800000000, 0.0003686900000000, -0.0019467400000000 ] - [ 0.0003711200000000, -0.0002545600000000, 0.0008389800000000 ] - [ 0.0027771500000000, -0.0012391500000000, -0.0010425200000000 ] - [ 0.0046187300000000, -0.0013073800000000, 0.0010994500000000 ] - [ 0.0174386700000000, 0.0064786400000000, -0.0107464100000000 ] - [ -0.0001151900000000, -0.0001369800000000, -0.0005580100000000 ] - [ 0.0002383400000000, -0.0002525700000000, -0.0004504600000000 ] - [ 0.0001165100000000, 0.0001699400000000, -0.0007085500000000 ] - [ -0.0002157900000000, -0.0000797700000000, -0.0004853700000000 ] - [ 0.0005285200000000, -0.0002296700000000, 0.0008151000000000 ] - [ 0.0002091400000000, 0.0003269000000000, -0.0004587600000000 ] - [ 0.0001938300000000, 0.0000755100000000, -0.0013084500000000 ] - [ -0.0001895400000000, 0.0005120700000000, 0.0000936200000000 ] - [ -0.0135793000000000, -0.0173982900000000, 0.0014721800000000 ] - [ -0.0005125700000000, -0.0007232500000000, 0.0005360600000000 ] - [ 0.0008786900000000, 0.0000018000000000, -0.0013370900000000 ] - [ -0.0033645200000000, 0.0034295900000000, 0.0033097500000000 ] - [ 0.0033594200000000, 0.0036644900000000, 0.0036084200000000 ] - [ -0.0002595300000000, -0.0009483700000000, 0.0011493300000000 ] - [ 0.0003858500000000, -0.0010669900000000, 0.0010424000000000 ] - [ 0.0022168200000000, 0.0028984700000000, -0.0020954700000000 ] - [ -0.0002238300000000, -0.0000104800000000, 0.0002284700000000 ] - [ -0.0001927100000000, -0.0001661500000000, -0.0010060500000000 ] - [ -0.0007911600000000, -0.0009992100000000, -0.0003832000000000 ] - [ 0.0007789900000000, -0.0004147900000000, -0.0005007600000000 ] - [ 0.0006786400000000, -0.0010011700000000, 0.0001828300000000 ] - [ 0.0007897800000000, -0.0014964000000000, -0.0011246000000000 ] - [ -0.0012607100000000, -0.0003712600000000, 0.0010339700000000 ] - [ -0.0022204300000000, 0.0028807700000000, -0.0025804600000000 ] - [ 0.0005424500000000, 0.0002484300000000, -0.0006409300000000 ] - [ 0.0011443000000000, -0.0001534500000000, 0.0010236000000000 ] - [ -0.0007020200000000, 0.0000488600000000, -0.0008948400000000 ] - [ -0.0003736500000000, -0.0000291100000000, 0.0005662100000000 ] - [ -0.0007878700000000, -0.0015244400000000, -0.0006533500000000 ] - [ 0.0000894600000000, -0.0003060300000000, -0.0008047200000000 ] - [ 0.0006063600000000, -0.0002062900000000, 0.0010421300000000 ] - [ 0.0001866900000000, 0.0004076000000000, 0.0000865500000000 ] - [ -0.0001464600000000, -0.0007509000000000, 0.0001833400000000 ] - [ 0.0000008000000000, 0.0003868700000000, -0.0006923300000000 ] - [ -0.0002138600000000, -0.0004208000000000, -0.0006968400000000 ] - [ -0.0007613900000000, -0.0004061000000000, 0.0012899700000000 ] - [ 0.0002251200000000, 0.0000926700000000, 0.0002327300000000 ] - [ 0.0003855400000000, -0.0006045200000000, 0.0006431200000000 ] - [ -0.0003253600000000, 0.0001117200000000, -0.0004736700000000 ] - [ -0.0007185400000000, 0.0002006000000000, -0.0010822900000000 ] - [ 0.0137055600000000, -0.0171528200000000, 0.0014415900000000 ] - [ 0.0002294600000000, -0.0006649400000000, -0.0003689100000000 ] - [ 0.0001366800000000, -0.0001705700000000, 0.0003082100000000 ] - [ -0.0006686000000000, -0.0004190500000000, 0.0003054600000000 ]- atom: 11 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012768600000000, -0.0020473900000000, -0.0062340000000000 ] - [ -0.0020359100000000, -0.0035389500000000, 0.0064278500000000 ] - [ 0.0074144500000000, 0.0110210200000000, 0.0075816400000000 ] - [ -0.0015996900000000, -0.0000472500000000, -0.0014907100000000 ] - [ 0.0038743600000000, -0.0031601200000000, 0.0020861200000000 ] - [ 0.0050181200000000, -0.0043653600000000, -0.0022372600000000 ] - [ 0.0040252700000000, 0.0037530400000000, -0.0009861400000000 ] - [ 0.0011023300000000, 0.0017405600000000, 0.0011033400000000 ] - [ -0.0038569700000000, -0.0042654600000000, 0.0059601100000000 ] - [ 0.0034080700000000, 0.0003105600000000, -0.0020257400000000 ] - [ -0.5482631100000001, -0.1211168100000000, -0.0599571400000000 ] - [ 0.0117090000000000, -0.0028459600000000, -0.0015300300000000 ] - [ -0.0112450200000000, 0.0053580200000000, -0.0057649900000000 ] - [ 0.0026657400000000, 0.0004597700000000, 0.0026443400000000 ] - [ -0.0147687600000000, -0.0001864800000000, 0.0067902700000000 ] - [ 0.0213315400000000, 0.0046825800000000, 0.0039351200000000 ] - [ 0.0625405300000000, -0.0472687100000000, -0.0082383500000000 ] - [ 0.0413466800000000, 0.0192030700000000, 0.0564218800000000 ] - [ 0.0039266100000000, 0.0002980500000000, -0.0004441300000000 ] - [ 0.0301050500000000, 0.0094036600000000, -0.0509205600000000 ] - [ 0.0002740700000000, 0.0009788300000000, -0.0002682000000000 ] - [ -0.0006904800000000, -0.0008714500000000, -0.0003795300000000 ] - [ 0.0091694300000000, 0.0007750700000000, 0.0038693400000000 ] - [ -0.0011501200000000, 0.0049490200000000, -0.0045449100000000 ] - [ 0.0007883400000000, 0.0013504600000000, -0.0002811100000000 ] - [ -0.0026928200000000, -0.0009642100000000, -0.0003901400000000 ] - [ 0.0042817200000000, -0.0000978900000000, -0.0001221300000000 ] - [ -0.0051002700000000, -0.0011408200000000, -0.0004405900000000 ] - [ 0.0024544900000000, -0.0007102400000000, 0.0006866600000000 ] - [ -0.0022230800000000, -0.0012182600000000, 0.0003126300000000 ] - [ 0.0029441700000000, -0.0002736100000000, -0.0009323500000000 ] - [ -0.0039317000000000, 0.0011009900000000, 0.0002133100000000 ] - [ 0.0019393500000000, -0.0041117400000000, -0.0005207100000000 ] - [ 0.0038376600000000, -0.0012471000000000, -0.0002793800000000 ] - [ -0.0019378400000000, -0.0002862500000000, 0.0004846200000000 ] - [ 0.0033216000000000, 0.0005209200000000, 0.0003962400000000 ] - [ 0.0012934600000000, 0.0000774800000000, -0.0000983600000000 ] - [ 0.0029552600000000, 0.0011000100000000, -0.0003435500000000 ] - [ -0.0045873500000000, 0.0021458400000000, -0.0002654100000000 ] - [ 0.0172558300000000, 0.0081475600000000, 0.0024852800000000 ] - [ -0.0039359900000000, -0.0015807300000000, -0.0006188400000000 ] - [ -0.0031562300000000, 0.0011588900000000, -0.0003617900000000 ] - [ 0.1393282100000000, 0.1544641700000000, 0.1072556100000000 ] - [ 0.0050928100000000, 0.0031078100000000, 0.0008658400000000 ] - [ -0.0027150300000000, -0.0005022300000000, -0.0000594800000000 ] - [ -0.0011591200000000, -0.0003816400000000, -0.0016994300000000 ] - [ -0.0001294900000000, 0.0015570500000000, -0.0052665000000000 ] - [ 0.0010754200000000, -0.0010207800000000, 0.0009047600000000 ] - [ 0.0018500100000000, 0.0010807400000000, 0.0003431400000000 ] - [ -0.0011759800000000, -0.0007044500000000, 0.0010453100000000 ] - [ 0.1022541400000000, 0.0810658200000000, -0.0560480200000000 ] - [ 0.0004456200000000, -0.0007098800000000, 0.0016880200000000 ] - [ 0.0002269400000000, 0.0007280000000000, 0.0007648900000000 ] - [ 0.0050308000000000, 0.0012328700000000, -0.0002783800000000 ] - [ 0.0044346600000000, -0.0026826400000000, 0.0001158600000000 ] - [ 0.0003291600000000, 0.0003460700000000, -0.0006423500000000 ] - [ -0.0077876600000000, -0.0005567400000000, 0.0051933800000000 ] - [ -0.0084662000000000, 0.0140259700000000, -0.0107880700000000 ] - [ -0.0168185900000000, -0.0052314400000000, -0.0023291400000000 ] - [ -0.0001120400000000, 0.0007973200000000, -0.0009579200000000 ] - [ -0.0081603100000000, 0.0034676900000000, -0.0012519900000000 ] - [ 0.0007707300000000, 0.0004167600000000, -0.0018981000000000 ] - [ -0.0013378200000000, 0.0010994000000000, 0.0004393100000000 ] - [ -0.0006749900000000, -0.0041038000000000, 0.0027741100000000 ] - [ -0.0018105700000000, 0.0000668900000000, -0.0002182600000000 ] - [ -0.0003832600000000, -0.0000596000000000, 0.0001677000000000 ] - [ -0.0072635200000000, 0.0009954700000000, -0.0051982100000000 ] - [ -0.0019094300000000, 0.0003233900000000, 0.0011254700000000 ] - [ -0.0082051800000000, 0.0110897300000000, 0.0105411800000000 ] - [ -0.0092775900000000, 0.0051892100000000, 0.0104989500000000 ] - [ 0.0012740500000000, -0.0001444900000000, -0.0014634700000000 ] - [ 0.0989888700000000, -0.0384277000000000, 0.0730663300000000 ] - [ -0.0165144200000000, -0.0121459400000000, -0.0038804100000000 ] - [ 0.0042551600000000, -0.0021985200000000, -0.0002161300000000 ] - [ -0.0052840300000000, -0.0059100100000000, 0.0041048500000000 ] - [ 0.0088715200000000, -0.0095585400000000, -0.0165719600000000 ] - [ -0.0018758100000000, -0.0000359500000000, -0.0014908300000000 ] - [ -0.0009982600000000, 0.0001918800000000, 0.0012414900000000 ] - [ -0.0058776400000000, -0.0010994900000000, -0.0010528200000000 ] - [ 0.0081187400000000, -0.0012213500000000, 0.0157461100000000 ] - [ 0.0007979700000000, 0.0001163200000000, -0.0000216300000000 ] - [ 0.1155790400000000, -0.0681166500000000, -0.0688573500000000 ] - [ -0.0007796200000000, 0.0004680000000000, 0.0005029300000000 ] - [ -0.0023862700000000, -0.0012527700000000, 0.0004510000000000 ] - [ 0.0017052200000000, 0.0001386400000000, -0.0001256300000000 ] - [ 0.0021236700000000, -0.0030412900000000, -0.0007724300000000 ] - [ -0.0015947500000000, -0.0008859800000000, -0.0002462400000000 ] - [ -0.0011030500000000, -0.0003569800000000, -0.0002262500000000 ] - [ 0.0020755800000000, 0.0009005000000000, 0.0011694700000000 ] - [ 0.0008956900000000, 0.0013097800000000, 0.0004957300000000 ] - [ -0.0003686200000000, -0.0007074800000000, 0.0004616100000000 ] - [ -0.0008290000000000, 0.0001172300000000, 0.0003357700000000 ] - [ -0.0031483200000000, -0.0005288100000000, 0.0007174500000000 ] - [ 0.0006807800000000, 0.0012505600000000, -0.0003338100000000 ] - [ -0.0017891300000000, -0.0005768900000000, 0.0007084300000000 ] - [ -0.0030097300000000, -0.0030651800000000, -0.0030726400000000 ] - [ -0.0009400200000000, -0.0000412600000000, -0.0004234000000000 ] - [ -0.0009744100000000, -0.0004352700000000, 0.0002251400000000 ] - [ -0.0012032200000000, 0.0008964800000000, -0.0000827100000000 ] - [ -0.0009691800000000, 0.0001148900000000, 0.0010229300000000 ] - [ 0.0021755600000000, -0.0001631900000000, -0.0012007600000000 ] - [ -0.0008009100000000, 0.0014566100000000, -0.0001389700000000 ] - [ 0.0010991800000000, 0.0006116100000000, 0.0002620200000000 ] - [ 0.0004281300000000, 0.0001926300000000, -0.0000736300000000 ] - [ 0.0025618600000000, -0.0020465400000000, 0.0009500800000000 ] - [ -0.0002928800000000, -0.0004238400000000, -0.0003928200000000 ] - [ -0.0084675300000000, 0.0024292300000000, -0.0092574700000000 ] - [ -0.0033176600000000, -0.0026003600000000, 0.0006411300000000 ] - [ 0.0019754100000000, 0.0002352900000000, -0.0010519200000000 ] - [ -0.0002740400000000, -0.0004636200000000, -0.0002227100000000 ] - [ 0.0022611100000000, -0.0007583300000000, 0.0011406200000000 ] - [ 0.0011105600000000, 0.0000709000000000, -0.0006235600000000 ] - [ -0.0011891100000000, 0.0017320600000000, 0.0007602700000000 ] - [ -0.0011886000000000, 0.0008613500000000, -0.0003675900000000 ] - [ -0.0008982300000000, 0.0001069500000000, -0.0003560800000000 ] - [ -0.0020226600000000, 0.0002022900000000, -0.0010887500000000 ] - [ -0.0016521000000000, -0.0016951200000000, 0.0009095500000000 ] - [ -0.0012599800000000, 0.0009424100000000, 0.0003340900000000 ] - [ -0.0017471000000000, -0.0016139000000000, -0.0005390100000000 ] - [ -0.0019926400000000, 0.0005241100000000, 0.0013387500000000 ] - [ 0.0008778300000000, 0.0002636500000000, 0.0002972200000000 ] - [ 0.0005582800000000, -0.0001929000000000, 0.0001408800000000 ] - [ 0.0009651100000000, -0.0016878200000000, -0.0003840600000000 ] - [ -0.0017497200000000, 0.0004483400000000, -0.0010714400000000 ] - [ -0.0012206300000000, 0.0003852400000000, -0.0003276100000000 ] - [ -0.0023212400000000, 0.0014895400000000, 0.0004415600000000 ] - [ -0.0003692800000000, 0.0005827400000000, -0.0000714200000000 ] - [ 0.0010477700000000, 0.0010652200000000, -0.0002702800000000 ]- atom: 11 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012853600000000, 0.0020460500000000, 0.0064635900000000 ] - [ 0.0020498200000000, 0.0035359800000000, -0.0061877400000000 ] - [ -0.0073782400000000, -0.0110821400000000, -0.0078705200000000 ] - [ 0.0016093900000000, 0.0000410600000000, 0.0012445500000000 ] - [ -0.0038905300000000, 0.0031744400000000, -0.0018427200000000 ] - [ -0.0050063500000000, 0.0043307100000000, 0.0024706800000000 ] - [ -0.0040337600000000, -0.0037369400000000, 0.0007381100000000 ] - [ -0.0011072100000000, -0.0017449100000000, -0.0013475300000000 ] - [ 0.0038739400000000, 0.0044177200000000, -0.0054969900000000 ] - [ -0.0039270200000000, -0.0003035600000000, 0.0020358300000000 ] - [ 0.5466720800000000, 0.1182083500000000, 0.0555078400000000 ] - [ -0.0118493000000000, 0.0027987600000000, 0.0018259600000000 ] - [ 0.0111317300000000, -0.0053180100000000, 0.0060574500000000 ] - [ -0.0025297100000000, -0.0004034600000000, -0.0023919700000000 ] - [ 0.0153004100000000, 0.0001874700000000, -0.0068286000000000 ] - [ -0.0212870000000000, -0.0047058500000000, -0.0041831600000000 ] - [ -0.0624975200000000, 0.0474966700000000, 0.0080706500000000 ] - [ -0.0412837400000000, -0.0194348100000000, -0.0557576400000000 ] - [ -0.0040571800000000, -0.0002478600000000, 0.0001740300000000 ] - [ -0.0308213600000000, -0.0091488000000000, 0.0506315200000000 ] - [ -0.0001619500000000, -0.0009303400000000, -0.0000059800000000 ] - [ 0.0006957200000000, 0.0010152500000000, -0.0000992000000000 ] - [ -0.0086459900000000, -0.0007654500000000, -0.0038941800000000 ] - [ 0.0011638700000000, -0.0051109800000000, 0.0050362300000000 ] - [ -0.0007938800000000, -0.0012051500000000, 0.0007544400000000 ] - [ 0.0021591900000000, 0.0009671900000000, 0.0003872600000000 ] - [ -0.0044088700000000, 0.0000469700000000, -0.0001398600000000 ] - [ 0.0049744700000000, 0.0010838900000000, 0.0007095700000000 ] - [ -0.0025824100000000, 0.0007568600000000, -0.0004270300000000 ] - [ 0.0023423000000000, 0.0012662600000000, -0.0000447200000000 ] - [ -0.0024140700000000, 0.0002737900000000, 0.0009323800000000 ] - [ 0.0040471700000000, -0.0011511200000000, -0.0004809100000000 ] - [ -0.0019491400000000, 0.0039587900000000, 0.0000547200000000 ] - [ -0.0037040900000000, 0.0011906900000000, 0.0005530700000000 ] - [ 0.0018112800000000, 0.0003363100000000, -0.0007537200000000 ] - [ -0.0038531100000000, -0.0005295700000000, -0.0003949500000000 ] - [ -0.0011617000000000, -0.0000304200000000, -0.0001706700000000 ] - [ -0.0029640900000000, -0.0009497500000000, -0.0001454000000000 ] - [ 0.0051138100000000, -0.0021390800000000, 0.0002695300000000 ] - [ -0.0172228200000000, -0.0082545200000000, -0.0019961300000000 ] - [ 0.0040596100000000, 0.0016977000000000, 0.0005153900000000 ] - [ 0.0032853100000000, -0.0012859000000000, 0.0004728100000000 ] - [ -0.1385136800000000, -0.1580077300000000, -0.1095742400000000 ] - [ -0.0050882600000000, -0.0025324300000000, -0.0009872700000000 ] - [ 0.0028668100000000, 0.0003013500000000, 0.0002975000000000 ] - [ 0.0010392400000000, 0.0005879300000000, 0.0017141100000000 ] - [ 0.0001190500000000, -0.0013140800000000, 0.0049763400000000 ] - [ -0.0010714300000000, 0.0011316500000000, -0.0009100300000000 ] - [ -0.0017329000000000, -0.0012857400000000, -0.0003311300000000 ] - [ 0.0010428400000000, 0.0005776800000000, -0.0011520500000000 ] - [ -0.1005582000000000, -0.0776793200000000, 0.0531873000000000 ] - [ -0.0004491600000000, 0.0004701300000000, -0.0019969800000000 ] - [ -0.0002286600000000, -0.0004826500000000, -0.0004538900000000 ] - [ -0.0049152300000000, -0.0011187400000000, 0.0003951600000000 ] - [ -0.0043137600000000, 0.0025659400000000, -0.0002172100000000 ] - [ -0.0003314600000000, -0.0003156100000000, 0.0011181500000000 ] - [ 0.0078077700000000, 0.0004445300000000, -0.0052158200000000 ] - [ 0.0084431800000000, -0.0142922900000000, 0.0110050000000000 ] - [ 0.0167982900000000, 0.0046035000000000, 0.0024484700000000 ] - [ 0.0000871200000000, -0.0002107700000000, 0.0008436500000000 ] - [ 0.0081811400000000, -0.0040554700000000, 0.0011258800000000 ] - [ -0.0007743300000000, -0.0003856800000000, 0.0014267100000000 ] - [ 0.0012157400000000, -0.0013044300000000, -0.0004291100000000 ] - [ 0.0006647300000000, 0.0040948600000000, -0.0032598400000000 ] - [ 0.0016486200000000, 0.0001265600000000, 0.0004764900000000 ] - [ 0.0002650800000000, 0.0002708300000000, -0.0001798500000000 ] - [ 0.0071246700000000, -0.0012035200000000, 0.0049606900000000 ] - [ 0.0020646600000000, -0.0001259700000000, -0.0013746600000000 ] - [ 0.0081016700000000, -0.0110051700000000, -0.0100146900000000 ] - [ 0.0091831600000000, -0.0051550800000000, -0.0105084300000000 ] - [ -0.0014221000000000, 0.0003434100000000, 0.0012260500000000 ] - [ -0.0961580500000000, 0.0362514100000000, -0.0685553600000000 ] - [ 0.0164967700000000, 0.0115678000000000, 0.0037011600000000 ] - [ -0.0041470100000000, 0.0024116800000000, 0.0002235200000000 ] - [ 0.0052587000000000, 0.0057956700000000, -0.0040166800000000 ] - [ -0.0090261900000000, 0.0094135100000000, 0.0168520500000000 ] - [ 0.0018770300000000, 0.0001421100000000, 0.0014948500000000 ] - [ 0.0008681500000000, -0.0000715600000000, -0.0011373900000000 ] - [ 0.0058066400000000, 0.0008858200000000, 0.0010383400000000 ] - [ -0.0079463500000000, 0.0014007100000000, -0.0155424600000000 ] - [ -0.0006819000000000, 0.0000929800000000, 0.0000121200000000 ] - [ -0.1191464200000000, 0.0718020000000000, 0.0731659600000000 ] - [ 0.0007716900000000, 0.0001100300000000, -0.0003803000000000 ] - [ 0.0024073900000000, 0.0018374000000000, -0.0003318200000000 ] - [ -0.0015811400000000, -0.0000205100000000, 0.0000156000000000 ] - [ -0.0020044400000000, 0.0029161000000000, 0.0008761100000000 ] - [ 0.0017119500000000, 0.0006739900000000, 0.0002333700000000 ] - [ 0.0011230200000000, 0.0009430000000000, 0.0001089100000000 ] - [ -0.0019181200000000, -0.0010986800000000, -0.0009191100000000 ] - [ -0.0010063700000000, -0.0010953900000000, -0.0004837500000000 ] - [ 0.0003704400000000, 0.0009491100000000, -0.0007668300000000 ] - [ 0.0008264200000000, -0.0000085600000000, -0.0003324100000000 ] - [ 0.0032723200000000, 0.0003233600000000, -0.0007116900000000 ] - [ -0.0008054000000000, -0.0013719000000000, 0.0002281900000000 ] - [ 0.0019465600000000, 0.0003810600000000, -0.0009585900000000 ] - [ 0.0030093900000000, 0.0028143600000000, 0.0027590100000000 ] - [ 0.0009445100000000, 0.0002844200000000, 0.0007357100000000 ] - [ 0.0011001800000000, 0.0005534200000000, -0.0001173400000000 ] - [ 0.0013307100000000, -0.0010164400000000, -0.0000252600000000 ] - [ 0.0009696500000000, -0.0000865300000000, -0.0005355300000000 ] - [ -0.0021734100000000, 0.0000586400000000, 0.0011996600000000 ] - [ 0.0008027200000000, -0.0016927900000000, 0.0004403700000000 ] - [ -0.0011089400000000, -0.0011895600000000, -0.0001424200000000 ] - [ -0.0004419200000000, 0.0003893700000000, -0.0000444100000000 ] - [ -0.0025537400000000, 0.0014714000000000, -0.0010716200000000 ] - [ 0.0002948400000000, 0.0004530700000000, -0.0000836900000000 ] - [ 0.0084718500000000, -0.0026594800000000, 0.0093423700000000 ] - [ 0.0033169900000000, 0.0025627200000000, -0.0011181000000000 ] - [ -0.0021270300000000, -0.0000354500000000, 0.0012961100000000 ] - [ 0.0001627000000000, 0.0006746000000000, 0.0002114900000000 ] - [ -0.0024143000000000, 0.0005570800000000, -0.0013889700000000 ] - [ -0.0009548400000000, 0.0001282200000000, 0.0003767000000000 ] - [ 0.0011920200000000, -0.0017607600000000, -0.0002887300000000 ] - [ 0.0010614400000000, -0.0007394700000000, 0.0002597100000000 ] - [ 0.0007423200000000, 0.0000918200000000, 0.0001083200000000 ] - [ 0.0020202900000000, -0.0003099200000000, 0.0010851100000000 ] - [ 0.0016349400000000, 0.0011149800000000, -0.0010300600000000 ] - [ 0.0013749500000000, -0.0007277200000000, -0.0003188700000000 ] - [ 0.0016254100000000, 0.0015029600000000, 0.0006494500000000 ] - [ 0.0018354400000000, -0.0007208300000000, -0.0010902600000000 ] - [ -0.0008757500000000, -0.0001561800000000, -0.0002961300000000 ] - [ -0.0006815200000000, 0.0003111300000000, -0.0000306100000000 ] - [ -0.0010767000000000, 0.0014766400000000, 0.0003707800000000 ] - [ 0.0019068700000000, -0.0002482700000000, 0.0013209300000000 ] - [ 0.0013393500000000, -0.0001766700000000, 0.0003169500000000 ] - [ 0.0023401200000000, -0.0020725500000000, -0.0003255700000000 ] - [ 0.0003488700000000, 0.0000033000000000, 0.0001906100000000 ] - [ -0.0010320400000000, -0.0004826500000000, 0.0003882200000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000529500000000, 0.0023994600000000, 0.0039627700000000 ] - [ -0.0015980200000000, 0.0057342200000000, -0.0041740400000000 ] - [ 0.0156830900000000, 0.0128124800000000, 0.0099109700000000 ] - [ 0.0010925700000000, -0.0011222800000000, -0.0015025200000000 ] - [ -0.0023158300000000, 0.0010007000000000, -0.0014869800000000 ] - [ 0.0002990000000000, -0.0031919600000000, 0.0005849400000000 ] - [ 0.0030946400000000, 0.0035108400000000, 0.0010660200000000 ] - [ -0.0000268300000000, 0.0004822200000000, -0.0005862800000000 ] - [ -0.0021671100000000, -0.0064186300000000, 0.0055174400000000 ] - [ -0.0010508200000000, -0.0015373400000000, 0.0007272700000000 ] - [ -0.1158991400000000, -0.6841907400000000, -0.1609862900000000 ] - [ -0.0028803500000000, -0.0010036900000000, 0.0012416100000000 ] - [ -0.0054052600000000, 0.0007092700000000, -0.0100706100000000 ] - [ 0.0005000100000000, -0.0021310000000000, -0.0018821300000000 ] - [ 0.0050721800000000, -0.0029109500000000, -0.0034881100000000 ] - [ -0.0046094800000000, -0.0148869200000000, -0.0097434100000000 ] - [ -0.0490349600000000, 0.0325583300000000, 0.0106064200000000 ] - [ -0.0192614900000000, -0.0253115000000000, -0.0194634700000000 ] - [ -0.0003336000000000, -0.0000262900000000, -0.0006116500000000 ] - [ 0.0349250800000000, -0.0168640000000000, -0.0464140800000000 ] - [ 0.0010151000000000, -0.0017864000000000, -0.0044964000000000 ] - [ 0.0003141600000000, 0.0023417800000000, -0.0005581900000000 ] - [ 0.0007948100000000, -0.0016137600000000, -0.0009325100000000 ] - [ 0.0020262800000000, 0.0091519800000000, -0.0056840700000000 ] - [ -0.0003345600000000, 0.0016120000000000, -0.0006918400000000 ] - [ -0.0004772100000000, 0.0016340700000000, -0.0006545300000000 ] - [ -0.0001337300000000, 0.0018225300000000, 0.0005532900000000 ] - [ -0.0011752900000000, 0.0058233600000000, -0.0009463700000000 ] - [ 0.0006724600000000, 0.0001384600000000, 0.0003718300000000 ] - [ -0.0011779100000000, 0.0010032000000000, 0.0013173000000000 ] - [ 0.0001962700000000, 0.0007620300000000, -0.0002868400000000 ] - [ -0.0010552000000000, 0.0057571300000000, -0.0001034700000000 ] - [ -0.0014069000000000, 0.0022300100000000, 0.0004997800000000 ] - [ 0.0012761700000000, 0.0034229000000000, -0.0013586900000000 ] - [ 0.0002452500000000, 0.0011877100000000, -0.0005637800000000 ] - [ 0.0007712100000000, 0.0037721000000000, -0.0002031300000000 ] - [ 0.0001178600000000, 0.0006738800000000, -0.0005614200000000 ] - [ 0.0007015200000000, -0.0013074800000000, -0.0022696200000000 ] - [ -0.0012097500000000, 0.0080951100000000, 0.0002952600000000 ] - [ -0.0033605900000000, -0.0044578700000000, 0.0026445900000000 ] - [ -0.0001686900000000, 0.0009129500000000, -0.0000228800000000 ] - [ -0.0006250300000000, 0.0003580200000000, 0.0001962000000000 ] - [ 0.1509193300000000, 0.3272149900000000, 0.1934202300000000 ] - [ 0.0042663400000000, 0.0040407000000000, 0.0013827800000000 ] - [ 0.0008305900000000, 0.0005925700000000, 0.0000766900000000 ] - [ 0.0007156300000000, 0.0009266600000000, 0.0012882400000000 ] - [ -0.0014784800000000, 0.0031366700000000, -0.0059464400000000 ] - [ -0.0015073900000000, -0.0000691700000000, 0.0037607500000000 ] - [ -0.0005290700000000, -0.0025563900000000, 0.0003264200000000 ] - [ 0.0004934300000000, 0.0006190000000000, -0.0006347500000000 ] - [ 0.0705316900000000, 0.1458420800000000, -0.0627188400000000 ] - [ -0.0006540200000000, -0.0013489100000000, 0.0019328200000000 ] - [ -0.0000517900000000, -0.0007436300000000, -0.0001005200000000 ] - [ -0.0010551900000000, 0.0019815500000000, 0.0011468800000000 ] - [ -0.0017294700000000, 0.0019047900000000, -0.0001736500000000 ] - [ 0.0000874000000000, -0.0011401100000000, 0.0013791600000000 ] - [ 0.0019284200000000, 0.0020004400000000, -0.0002723400000000 ] - [ 0.0098249400000000, -0.0087856800000000, 0.0060909600000000 ] - [ 0.0184152300000000, 0.0085281100000000, 0.0032124700000000 ] - [ -0.0012798200000000, 0.0026109500000000, -0.0003128000000000 ] - [ 0.0014652600000000, -0.0002085800000000, -0.0002536300000000 ] - [ 0.0002926900000000, 0.0010126100000000, -0.0014218700000000 ] - [ 0.0004533200000000, -0.0019437000000000, 0.0004751200000000 ] - [ -0.0031058300000000, -0.0056295500000000, 0.0038436900000000 ] - [ -0.0005847600000000, 0.0006487400000000, 0.0008997700000000 ] - [ -0.0003200900000000, -0.0001617400000000, 0.0003125000000000 ] - [ 0.0011255200000000, 0.0018538300000000, 0.0017036600000000 ] - [ 0.0002859500000000, 0.0003685800000000, -0.0001886600000000 ] - [ 0.0038253900000000, -0.0059279200000000, -0.0062433900000000 ] - [ -0.0104471400000000, 0.0179979000000000, 0.0043775700000000 ] - [ 0.0005057700000000, 0.0011408100000000, 0.0021199800000000 ] - [ -0.0253004700000000, 0.0665850000000000, -0.0313841400000000 ] - [ 0.0120177900000000, 0.0124337500000000, -0.0026065000000000 ] - [ 0.0010980400000000, -0.0000659700000000, 0.0034923500000000 ] - [ -0.0083722900000000, -0.0042558800000000, 0.0068303200000000 ] - [ -0.0041975300000000, 0.0091759800000000, 0.0103140900000000 ] - [ 0.0002185500000000, 0.0002867500000000, 0.0005836200000000 ] - [ -0.0003206000000000, 0.0011003200000000, -0.0002896400000000 ] - [ -0.0047424900000000, 0.0050066200000000, 0.0028585500000000 ] - [ 0.0046977500000000, 0.0017897400000000, 0.0162174400000000 ] - [ 0.0000945400000000, -0.0002945800000000, 0.0004126200000000 ] - [ -0.0801928300000000, 0.1148482800000000, 0.0755269100000000 ] - [ -0.0007247700000000, 0.0010092700000000, 0.0010709400000000 ] - [ 0.0000760300000000, 0.0005712900000000, 0.0004069600000000 ] - [ -0.0008312400000000, -0.0041397600000000, 0.0002778800000000 ] - [ 0.0014684600000000, -0.0055448500000000, -0.0012372800000000 ] - [ -0.0003575900000000, -0.0011336900000000, -0.0005339000000000 ] - [ -0.0003249400000000, -0.0001200200000000, 0.0000205200000000 ] - [ 0.0001594200000000, -0.0014791400000000, 0.0004914800000000 ] - [ 0.0006619200000000, 0.0000306100000000, -0.0004793400000000 ] - [ -0.0000972800000000, -0.0008639800000000, 0.0005928200000000 ] - [ -0.0002150100000000, -0.0000677600000000, 0.0001528600000000 ] - [ 0.0011554500000000, 0.0006726300000000, -0.0003922900000000 ] - [ -0.0000735400000000, -0.0008586200000000, 0.0003015500000000 ] - [ -0.0002610200000000, -0.0009704100000000, 0.0000046800000000 ] - [ 0.0007968200000000, 0.0010279000000000, 0.0000432300000000 ] - [ 0.0001899900000000, 0.0008387000000000, 0.0016151700000000 ] - [ -0.0000051300000000, -0.0003549700000000, 0.0001271500000000 ] - [ 0.0003805500000000, -0.0004912100000000, 0.0001262100000000 ] - [ -0.0002624000000000, 0.0004577000000000, 0.0010439700000000 ] - [ 0.0003392200000000, -0.0018746200000000, -0.0001497200000000 ] - [ 0.0006883400000000, -0.0003466800000000, -0.0004022200000000 ] - [ -0.0001759100000000, -0.0018009000000000, -0.0004668500000000 ] - [ 0.0008027400000000, -0.0005927400000000, -0.0002358200000000 ] - [ 0.0021212200000000, -0.0039534900000000, 0.0014202300000000 ] - [ 0.0000249700000000, -0.0003751500000000, 0.0000106100000000 ] - [ 0.0057276800000000, -0.0002145400000000, 0.0062772000000000 ] - [ -0.0002276800000000, 0.0012536400000000, -0.0026403300000000 ] - [ 0.0009703300000000, -0.0009024900000000, -0.0006635000000000 ] - [ -0.0003906300000000, 0.0000983600000000, 0.0009622500000000 ] - [ 0.0010015900000000, -0.0028032900000000, 0.0003171200000000 ] - [ -0.0000832000000000, -0.0002799300000000, 0.0001409800000000 ] - [ 0.0008217500000000, -0.0009190700000000, -0.0001618800000000 ] - [ 0.0006260500000000, -0.0022060600000000, 0.0000418200000000 ] - [ 0.0000273100000000, -0.0001332700000000, 0.0000699100000000 ] - [ -0.0003092100000000, -0.0008861700000000, -0.0001536300000000 ] - [ -0.0029894200000000, -0.0041154200000000, 0.0013518200000000 ] - [ -0.0002709200000000, 0.0003595800000000, 0.0000410600000000 ] - [ -0.0022692100000000, -0.0029748100000000, -0.0004840700000000 ] - [ -0.0002904500000000, -0.0006946900000000, 0.0004901400000000 ] - [ 0.0001209200000000, -0.0002325300000000, -0.0001004900000000 ] - [ 0.0002109800000000, -0.0007661600000000, 0.0001128500000000 ] - [ 0.0003797600000000, -0.0027280000000000, -0.0006702700000000 ] - [ -0.0005225000000000, -0.0004277100000000, -0.0002243500000000 ] - [ 0.0002410400000000, -0.0000478000000000, 0.0002095300000000 ] - [ 0.0007976600000000, -0.0014069900000000, -0.0002821300000000 ] - [ 0.0004253800000000, -0.0004746000000000, 0.0001657500000000 ] - [ -0.0007947900000000, -0.0007997100000000, 0.0002005600000000 ]- atom: 11 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000504900000000, -0.0024033000000000, -0.0037129900000000 ] - [ 0.0015839100000000, -0.0057414900000000, 0.0044046900000000 ] - [ -0.0157020100000000, -0.0127165800000000, -0.0102051000000000 ] - [ -0.0010935300000000, 0.0011309300000000, 0.0012665100000000 ] - [ 0.0023109000000000, -0.0009766400000000, 0.0017311700000000 ] - [ -0.0002807000000000, 0.0031819600000000, -0.0003469500000000 ] - [ -0.0030872900000000, -0.0035147200000000, -0.0013188800000000 ] - [ 0.0000284800000000, -0.0004952300000000, 0.0003413700000000 ] - [ 0.0021639200000000, 0.0065410500000000, -0.0050012700000000 ] - [ 0.0005220900000000, 0.0015333200000000, -0.0007325000000000 ] - [ 0.1236205900000000, 0.6891828800000001, 0.1721618800000000 ] - [ 0.0027637100000000, 0.0009487300000000, -0.0009839400000000 ] - [ 0.0052707700000000, -0.0006921700000000, 0.0103315500000000 ] - [ -0.0003631200000000, 0.0021666400000000, 0.0021480600000000 ] - [ -0.0045480600000000, 0.0028987100000000, 0.0034661800000000 ] - [ 0.0047798000000000, 0.0148314800000000, 0.0094725600000000 ] - [ 0.0487663100000000, -0.0328549900000000, -0.0108855700000000 ] - [ 0.0193779900000000, 0.0251298600000000, 0.0197422200000000 ] - [ 0.0002113200000000, 0.0000746500000000, 0.0003460200000000 ] - [ -0.0354006200000000, 0.0169899700000000, 0.0463136500000000 ] - [ -0.0008925300000000, 0.0018323100000000, 0.0042268900000000 ] - [ -0.0003182300000000, -0.0021964000000000, 0.0000823900000000 ] - [ -0.0002474900000000, 0.0016154700000000, 0.0009398500000000 ] - [ -0.0020500000000000, -0.0093272800000000, 0.0061943200000000 ] - [ 0.0003402500000000, -0.0014707300000000, 0.0011652400000000 ] - [ -0.0000428700000000, -0.0016336600000000, 0.0006692300000000 ] - [ 0.0000111500000000, -0.0018745200000000, -0.0008269900000000 ] - [ 0.0010477100000000, -0.0058783200000000, 0.0012332000000000 ] - [ -0.0007951900000000, -0.0000875500000000, -0.0001051000000000 ] - [ 0.0013075800000000, -0.0009509600000000, -0.0010636900000000 ] - [ 0.0003314200000000, -0.0007611200000000, 0.0002920100000000 ] - [ 0.0011975300000000, -0.0058095200000000, -0.0001575500000000 ] - [ 0.0014269200000000, -0.0023718200000000, -0.0009668000000000 ] - [ -0.0011604300000000, -0.0034797700000000, 0.0016329200000000 ] - [ -0.0003774100000000, -0.0011333200000000, 0.0002969800000000 ] - [ -0.0012970800000000, -0.0037603300000000, 0.0001961600000000 ] - [ 0.0000097500000000, -0.0006198000000000, 0.0002961300000000 ] - [ -0.0007005800000000, 0.0014575900000000, 0.0017861700000000 ] - [ 0.0017368900000000, -0.0081016800000000, -0.0003179000000000 ] - [ 0.0033653300000000, 0.0042989600000000, -0.0021630300000000 ] - [ 0.0002859200000000, -0.0007962900000000, -0.0000883100000000 ] - [ 0.0007478900000000, -0.0004783700000000, -0.0000906200000000 ] - [ -0.1596916700000000, -0.3386913100000000, -0.2048601800000000 ] - [ -0.0042420000000000, -0.0034407800000000, -0.0015017900000000 ] - [ -0.0006745500000000, -0.0007920800000000, 0.0001777500000000 ] - [ -0.0008313900000000, -0.0007111600000000, -0.0012725700000000 ] - [ 0.0014657000000000, -0.0028900800000000, 0.0056093600000000 ] - [ 0.0015087600000000, 0.0001797000000000, -0.0037605200000000 ] - [ 0.0006483000000000, 0.0023482300000000, -0.0003188500000000 ] - [ -0.0006209700000000, -0.0007393800000000, 0.0005281900000000 ] - [ -0.0658936100000000, -0.1423018100000000, 0.0581733600000000 ] - [ 0.0006593700000000, 0.0011044000000000, -0.0022497900000000 ] - [ 0.0000521500000000, 0.0009877100000000, 0.0004071200000000 ] - [ 0.0011806900000000, -0.0018624700000000, -0.0010317800000000 ] - [ 0.0018540000000000, -0.0020211000000000, 0.0000669900000000 ] - [ -0.0000863700000000, 0.0011723700000000, -0.0009055900000000 ] - [ -0.0019447400000000, -0.0021089000000000, 0.0002873200000000 ] - [ -0.0097834900000000, 0.0085847600000000, -0.0058415100000000 ] - [ -0.0184953300000000, -0.0091090200000000, -0.0031071600000000 ] - [ 0.0012531000000000, -0.0020120200000000, 0.0001922200000000 ] - [ -0.0014523500000000, -0.0003716700000000, 0.0001346900000000 ] - [ -0.0002915000000000, -0.0009817300000000, 0.0009301400000000 ] - [ -0.0005689300000000, 0.0017350600000000, -0.0004646500000000 ] - [ 0.0031405900000000, 0.0056229000000000, -0.0043223500000000 ] - [ 0.0004248200000000, -0.0004448800000000, -0.0006510800000000 ] - [ 0.0002029400000000, 0.0003704300000000, -0.0003281800000000 ] - [ -0.0012982400000000, -0.0020479100000000, -0.0019677300000000 ] - [ -0.0001318900000000, -0.0001660600000000, -0.0000597100000000 ] - [ -0.0038197100000000, 0.0059881700000000, 0.0067328100000000 ] - [ 0.0102851100000000, -0.0179230500000000, -0.0044439100000000 ] - [ -0.0006581100000000, -0.0009377800000000, -0.0023661500000000 ] - [ 0.0258387900000000, -0.0665617800000000, 0.0320453300000000 ] - [ -0.0120158000000000, -0.0129740900000000, 0.0024704600000000 ] - [ -0.0009803800000000, 0.0002884900000000, -0.0034608300000000 ] - [ 0.0083192600000000, 0.0041937900000000, -0.0067758300000000 ] - [ 0.0040341300000000, -0.0093247500000000, -0.0100449800000000 ] - [ -0.0002224200000000, -0.0001801000000000, -0.0005860100000000 ] - [ 0.0001910400000000, -0.0009768600000000, 0.0004005100000000 ] - [ 0.0046044300000000, -0.0052235300000000, -0.0028699600000000 ] - [ -0.0045351600000000, -0.0016001100000000, -0.0159789100000000 ] - [ 0.0000240700000000, 0.0005009600000000, -0.0004259600000000 ] - [ 0.0763453600000000, -0.1131534300000000, -0.0718578600000000 ] - [ 0.0007117000000000, -0.0004253100000000, -0.0009510600000000 ] - [ -0.0000619800000000, 0.0000124100000000, -0.0002897200000000 ] - [ 0.0009613900000000, 0.0042577800000000, -0.0003804000000000 ] - [ -0.0013295900000000, 0.0054232700000000, 0.0013574200000000 ] - [ 0.0004737300000000, 0.0009242900000000, 0.0005215900000000 ] - [ 0.0003384700000000, 0.0007036400000000, -0.0001392400000000 ] - [ -0.0000104300000000, 0.0012787800000000, -0.0002526200000000 ] - [ -0.0007793900000000, 0.0001808000000000, 0.0004975200000000 ] - [ 0.0000957300000000, 0.0011093000000000, -0.0008974900000000 ] - [ 0.0002136400000000, 0.0001724700000000, -0.0001526200000000 ] - [ -0.0010390000000000, -0.0008833400000000, 0.0004092700000000 ] - [ -0.0000569900000000, 0.0007315400000000, -0.0004102700000000 ] - [ 0.0004139100000000, 0.0007674900000000, -0.0002495300000000 ] - [ -0.0007942800000000, -0.0012657400000000, -0.0003463900000000 ] - [ -0.0001883600000000, -0.0005961200000000, -0.0013054200000000 ] - [ 0.0001327700000000, 0.0004770400000000, -0.0000210800000000 ] - [ -0.0002520100000000, 0.0003665800000000, -0.0002348400000000 ] - [ 0.0002611200000000, -0.0004284000000000, -0.0005641100000000 ] - [ -0.0003398800000000, 0.0017652900000000, 0.0001439000000000 ] - [ -0.0006953300000000, 0.0001021200000000, 0.0007080300000000 ] - [ 0.0001501700000000, 0.0012119100000000, 0.0005825100000000 ] - [ -0.0008223100000000, 0.0011806700000000, 0.0001213400000000 ] - [ -0.0021034800000000, 0.0033738600000000, -0.0015464100000000 ] - [ -0.0000253500000000, 0.0004081800000000, -0.0004830200000000 ] - [ -0.0057659500000000, -0.0000321700000000, -0.0061757400000000 ] - [ 0.0002251400000000, -0.0012767900000000, 0.0021596500000000 ] - [ -0.0011312800000000, 0.0011005300000000, 0.0009214100000000 ] - [ 0.0002760800000000, 0.0001135200000000, -0.0009761100000000 ] - [ -0.0011575200000000, 0.0026113500000000, -0.0005602400000000 ] - [ 0.0002409900000000, 0.0004792300000000, -0.0003941600000000 ] - [ -0.0008264500000000, 0.0008818300000000, 0.0006277600000000 ] - [ -0.0007500600000000, 0.0023219700000000, -0.0001467100000000 ] - [ -0.0001839800000000, 0.0003326200000000, -0.0003213700000000 ] - [ 0.0003117700000000, 0.0007811400000000, 0.0001550600000000 ] - [ 0.0029871800000000, 0.0035432000000000, -0.0014753000000000 ] - [ 0.0003843400000000, -0.0001481500000000, -0.0000257200000000 ] - [ 0.0021322900000000, 0.0028371300000000, 0.0005926300000000 ] - [ 0.0001382500000000, 0.0004931600000000, -0.0002437100000000 ] - [ -0.0001181800000000, 0.0003362500000000, 0.0001046600000000 ] - [ -0.0003415100000000, 0.0008900000000000, -0.0000074700000000 ] - [ -0.0005056700000000, 0.0025167100000000, 0.0006570900000000 ] - [ 0.0006755600000000, 0.0006263600000000, 0.0004726300000000 ] - [ -0.0001252400000000, 0.0002589600000000, -0.0002228100000000 ] - [ -0.0007884800000000, 0.0008265400000000, 0.0003997300000000 ] - [ -0.0004392700000000, 0.0010568600000000, -0.0000475200000000 ] - [ 0.0008122600000000, 0.0013841900000000, -0.0000836800000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015464300000000, 0.0036884400000000, 0.0031885400000000 ] - [ 0.0030187400000000, -0.0001266800000000, -0.0029101500000000 ] - [ 0.0128215400000000, 0.0116253200000000, 0.0041815500000000 ] - [ -0.0024314600000000, -0.0028826200000000, 0.0037994000000000 ] - [ 0.0034596400000000, -0.0033854800000000, 0.0027414900000000 ] - [ -0.0052115500000000, 0.0044979300000000, 0.0009575500000000 ] - [ -0.0043650600000000, -0.0032750700000000, -0.0033563400000000 ] - [ 0.0003839800000000, 0.0011766000000000, 0.0019777400000000 ] - [ 0.0044305200000000, -0.0000256800000000, 0.0087932400000000 ] - [ -0.0022232000000000, -0.0002313800000000, 0.0031617600000000 ] - [ -0.0587412900000000, -0.1647602100000000, -0.6002441300000000 ] - [ 0.0016144800000000, -0.0011422700000000, 0.0003061800000000 ] - [ 0.0058371800000000, -0.0101472800000000, 0.0186672800000000 ] - [ 0.0025712200000000, -0.0019877600000000, 0.0005955100000000 ] - [ -0.0043891600000000, 0.0016752900000000, 0.0210984300000000 ] - [ -0.0039816600000000, -0.0096417200000000, -0.0128642000000000 ] - [ -0.0378015500000000, 0.0276674100000000, -0.0087318200000000 ] - [ 0.0564026300000000, 0.0194632600000000, 0.0537028000000000 ] - [ -0.0003733400000000, 0.0005054100000000, 0.0033271500000000 ] - [ -0.0473622200000000, -0.0103337600000000, 0.0553243300000000 ] - [ 0.0002100700000000, 0.0043906900000000, 0.0124293600000000 ] - [ 0.0002603900000000, 0.0000802300000000, 0.0023927400000000 ] - [ -0.0029102500000000, -0.0010793000000000, -0.0028372300000000 ] - [ -0.0007429600000000, 0.0019859500000000, -0.0053477200000000 ] - [ -0.0009069500000000, 0.0004350100000000, 0.0021161300000000 ] - [ -0.0012152400000000, -0.0011678200000000, 0.0014071000000000 ] - [ -0.0000547800000000, 0.0006659400000000, -0.0022100300000000 ] - [ 0.0005092700000000, 0.0010686000000000, -0.0029870600000000 ] - [ -0.0006193900000000, 0.0002616400000000, 0.0014375700000000 ] - [ 0.0002412000000000, 0.0012097600000000, 0.0036159600000000 ] - [ 0.0010079700000000, -0.0003464500000000, 0.0007837100000000 ] - [ -0.0002850400000000, 0.0000030700000000, -0.0047802000000000 ] - [ -0.0000503100000000, -0.0023036400000000, -0.0045038000000000 ] - [ -0.0003495300000000, 0.0014733200000000, -0.0014691800000000 ] - [ 0.0005581700000000, 0.0004521100000000, 0.0035216400000000 ] - [ 0.0011255800000000, 0.0018801300000000, -0.0011802700000000 ] - [ 0.0000239400000000, 0.0004527000000000, 0.0018396100000000 ] - [ -0.0011036600000000, -0.0002487600000000, 0.0052145900000000 ] - [ -0.0021832400000000, 0.0035404200000000, -0.0014934900000000 ] - [ 0.0108492100000000, 0.0100217200000000, -0.0034418300000000 ] - [ 0.0020562000000000, 0.0009813800000000, 0.0007418300000000 ] - [ 0.0016084000000000, -0.0002372900000000, 0.0007148000000000 ] - [ 0.1030954400000000, 0.1954713200000000, 0.1905225200000000 ] - [ -0.0030664200000000, -0.0007157400000000, -0.0039860000000000 ] - [ -0.0001626500000000, -0.0000153900000000, -0.0005799300000000 ] - [ -0.0005971600000000, 0.0006195500000000, 0.0003277700000000 ] - [ -0.0027686700000000, 0.0004936300000000, -0.0054362200000000 ] - [ 0.0036946600000000, 0.0009468600000000, -0.0088651300000000 ] - [ -0.0004544900000000, -0.0016308100000000, 0.0006453700000000 ] - [ 0.0009056000000000, 0.0001578600000000, -0.0011780400000000 ] - [ -0.0489217100000000, -0.0667233300000000, 0.0933143100000000 ] - [ 0.0005803700000000, 0.0007386100000000, 0.0017902600000000 ] - [ 0.0000254300000000, -0.0007066800000000, -0.0014662800000000 ] - [ 0.0025056100000000, 0.0007852200000000, -0.0064917800000000 ] - [ 0.0018565100000000, -0.0027178900000000, -0.0038964800000000 ] - [ -0.0003434000000000, 0.0005132700000000, -0.0008009700000000 ] - [ -0.0001360200000000, 0.0015447400000000, 0.0021093700000000 ] - [ 0.0050050600000000, -0.0090610600000000, 0.0154715100000000 ] - [ 0.0157757600000000, 0.0051760600000000, 0.0046603400000000 ] - [ -0.0025714400000000, 0.0023213700000000, -0.0009049800000000 ] - [ -0.0031059200000000, 0.0002210300000000, 0.0001378600000000 ] - [ -0.0003044500000000, -0.0009909200000000, -0.0048338200000000 ] - [ 0.0006450800000000, -0.0014481800000000, 0.0004166500000000 ] - [ -0.0012689800000000, -0.0029630200000000, 0.0048480800000000 ] - [ -0.0002362100000000, 0.0004113000000000, 0.0004238000000000 ] - [ 0.0001751500000000, 0.0003902600000000, -0.0007940800000000 ] - [ 0.0026434000000000, 0.0006529900000000, 0.0039052100000000 ] - [ 0.0014577600000000, -0.0002418700000000, -0.0022205200000000 ] - [ 0.0054243900000000, -0.0062943400000000, -0.0032177100000000 ] - [ 0.0153178800000000, -0.0086135100000000, -0.0065680300000000 ] - [ -0.0043467300000000, -0.0020269600000000, -0.0088838600000000 ] - [ 0.0778036300000000, -0.0461156800000000, 0.1255397100000000 ] - [ -0.0202614900000000, -0.0173380700000000, 0.0027655100000000 ] - [ -0.0026464300000000, 0.0035248000000000, -0.0031046500000000 ] - [ 0.0082272500000000, 0.0079008300000000, -0.0065152000000000 ] - [ 0.0020314800000000, -0.0057116500000000, -0.0167288600000000 ] - [ -0.0011323600000000, 0.0002499900000000, -0.0016212100000000 ] - [ 0.0008262600000000, 0.0001688600000000, -0.0010911900000000 ] - [ -0.0036800100000000, 0.0034134600000000, 0.0038598500000000 ] - [ -0.0038130200000000, 0.0054330200000000, -0.0143545700000000 ] - [ -0.0001346400000000, 0.0007372300000000, -0.0013295200000000 ] - [ -0.0670500600000000, 0.0685297900000000, 0.1113059900000000 ] - [ 0.0000048500000000, 0.0002296600000000, -0.0029001300000000 ] - [ 0.0006477900000000, 0.0006882800000000, -0.0012109500000000 ] - [ -0.0001899200000000, -0.0009462900000000, 0.0005752100000000 ] - [ 0.0010540700000000, -0.0036831400000000, -0.0004218500000000 ] - [ 0.0004439400000000, 0.0000724400000000, 0.0008690900000000 ] - [ 0.0002675100000000, 0.0002864600000000, -0.0005704800000000 ] - [ 0.0001362400000000, 0.0002278100000000, 0.0004393700000000 ] - [ 0.0000669500000000, -0.0013365700000000, -0.0011770400000000 ] - [ 0.0004229300000000, 0.0005927800000000, -0.0009449800000000 ] - [ 0.0006551700000000, -0.0000617400000000, -0.0011498100000000 ] - [ -0.0008512500000000, 0.0001048100000000, -0.0000685800000000 ] - [ 0.0003032100000000, 0.0011350700000000, -0.0007883300000000 ] - [ -0.0007814700000000, -0.0006043200000000, 0.0010467100000000 ] - [ -0.0022201500000000, -0.0030790100000000, -0.0013808800000000 ] - [ -0.0003528300000000, -0.0004551000000000, -0.0029997800000000 ] - [ -0.0001342700000000, -0.0000925800000000, -0.0001611700000000 ] - [ -0.0005798900000000, 0.0006248000000000, -0.0004741900000000 ] - [ 0.0008359500000000, 0.0004506900000000, -0.0028326000000000 ] - [ -0.0011387600000000, -0.0003476200000000, 0.0022964500000000 ] - [ 0.0002681600000000, -0.0007192500000000, 0.0024264000000000 ] - [ 0.0007629000000000, 0.0007410700000000, 0.0015548900000000 ] - [ 0.0005676400000000, -0.0004947000000000, -0.0011052800000000 ] - [ 0.0008242100000000, -0.0014413000000000, 0.0012947200000000 ] - [ 0.0001557300000000, -0.0004117200000000, -0.0016084000000000 ] - [ -0.0092610900000000, 0.0029270900000000, -0.0098871700000000 ] - [ -0.0007839500000000, -0.0030225100000000, 0.0045674600000000 ] - [ 0.0006075500000000, -0.0002835600000000, -0.0006441500000000 ] - [ -0.0000977100000000, -0.0002901000000000, -0.0028179100000000 ] - [ 0.0013313700000000, -0.0010446200000000, 0.0018912400000000 ] - [ 0.0009109500000000, -0.0000871800000000, -0.0016042000000000 ] - [ -0.0007202000000000, 0.0018244400000000, 0.0023434800000000 ] - [ -0.0002898200000000, -0.0006648400000000, 0.0004184500000000 ] - [ -0.0006722900000000, -0.0000452500000000, -0.0010346300000000 ] - [ 0.0005493700000000, -0.0004273100000000, 0.0010782400000000 ] - [ -0.0008510700000000, -0.0016906000000000, 0.0011795800000000 ] - [ 0.0006959100000000, -0.0005525300000000, -0.0005391900000000 ] - [ -0.0018207700000000, -0.0021558300000000, 0.0000340500000000 ] - [ -0.0000596700000000, -0.0003010000000000, 0.0002995900000000 ] - [ -0.0011930400000000, -0.0002588000000000, -0.0022496300000000 ] - [ -0.0000299600000000, 0.0001019600000000, -0.0002226400000000 ] - [ 0.0001466400000000, 0.0007758400000000, 0.0014218600000000 ] - [ -0.0001577100000000, -0.0002929400000000, -0.0001110300000000 ] - [ -0.0000401300000000, 0.0002140600000000, -0.0010590000000000 ] - [ -0.0003228700000000, 0.0001673000000000, 0.0009886400000000 ] - [ -0.0001250700000000, 0.0003480400000000, -0.0006624500000000 ] - [ -0.0001216900000000, 0.0003116600000000, -0.0009545800000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015351600000000, -0.0036652800000000, -0.0029576400000000 ] - [ -0.0030230800000000, 0.0001354000000000, 0.0031613900000000 ] - [ -0.0128229800000000, -0.0116331400000000, -0.0043473900000000 ] - [ 0.0024168000000000, 0.0028522200000000, -0.0040472200000000 ] - [ -0.0034642000000000, 0.0033968200000000, -0.0025073100000000 ] - [ 0.0052213800000000, -0.0045182300000000, -0.0007055100000000 ] - [ 0.0043569100000000, 0.0032785700000000, 0.0031165600000000 ] - [ -0.0003790600000000, -0.0011792000000000, -0.0022271400000000 ] - [ -0.0044583700000000, 0.0001750700000000, -0.0083436800000000 ] - [ 0.0016779900000000, 0.0002352300000000, -0.0031722100000000 ] - [ 0.0568000100000000, 0.1682406100000000, 0.5965262800000000 ] - [ -0.0017416500000000, 0.0010849900000000, -0.0000540400000000 ] - [ -0.0059867100000000, 0.0102543300000000, -0.0184676300000000 ] - [ -0.0024644300000000, 0.0020413600000000, -0.0003170900000000 ] - [ 0.0049282500000000, -0.0016451500000000, -0.0210257200000000 ] - [ 0.0041361300000000, 0.0095753500000000, 0.0125956200000000 ] - [ 0.0377836400000000, -0.0277828500000000, 0.0083247200000000 ] - [ -0.0557792100000000, -0.0197412200000000, -0.0533242000000000 ] - [ 0.0002446300000000, -0.0004544200000000, -0.0035974800000000 ] - [ 0.0472102500000000, 0.0106382200000000, -0.0552430700000000 ] - [ -0.0000521900000000, -0.0043352500000000, -0.0126965900000000 ] - [ -0.0002633600000000, 0.0000712900000000, -0.0028698900000000 ] - [ 0.0034422900000000, 0.0010833200000000, 0.0028535200000000 ] - [ 0.0007471100000000, -0.0021049200000000, 0.0057845900000000 ] - [ 0.0009092500000000, -0.0002888100000000, -0.0016341400000000 ] - [ 0.0006839300000000, 0.0011715600000000, -0.0014164700000000 ] - [ -0.0000724800000000, -0.0007138600000000, 0.0019441100000000 ] - [ -0.0006398500000000, -0.0011103900000000, 0.0032372100000000 ] - [ 0.0004937600000000, -0.0002156300000000, -0.0011658800000000 ] - [ -0.0001151300000000, -0.0011708000000000, -0.0033430800000000 ] - [ -0.0004762400000000, 0.0003487300000000, -0.0007906100000000 ] - [ 0.0004100900000000, -0.0000499900000000, 0.0045108700000000 ] - [ 0.0000448700000000, 0.0021614400000000, 0.0040292500000000 ] - [ 0.0004820700000000, -0.0015183700000000, 0.0017271700000000 ] - [ -0.0006799500000000, -0.0004096700000000, -0.0037880500000000 ] - [ -0.0016539500000000, -0.0018703700000000, 0.0011854500000000 ] - [ 0.0000965200000000, -0.0004064600000000, -0.0021060800000000 ] - [ 0.0011195100000000, 0.0003837800000000, -0.0056968000000000 ] - [ 0.0027133900000000, -0.0035277600000000, 0.0015062700000000 ] - [ -0.0108417200000000, -0.0101538900000000, 0.0039026600000000 ] - [ -0.0019344300000000, -0.0008646500000000, -0.0008546800000000 ] - [ -0.0014805100000000, 0.0001171500000000, -0.0006107000000000 ] - [ -0.1068522900000000, -0.2027688800000000, -0.1922894300000000 ] - [ 0.0030943900000000, 0.0013032300000000, 0.0038732200000000 ] - [ 0.0003262400000000, -0.0001820900000000, 0.0008396800000000 ] - [ 0.0004872000000000, -0.0004074100000000, -0.0003182000000000 ] - [ 0.0027966400000000, -0.0002377400000000, 0.0051496700000000 ] - [ -0.0037050600000000, -0.0008461900000000, 0.0088828500000000 ] - [ 0.0005697800000000, 0.0014091800000000, -0.0006274200000000 ] - [ -0.0010276500000000, -0.0002789500000000, 0.0010725700000000 ] - [ 0.0517124400000000, 0.0698136800000000, -0.0952985700000000 ] - [ -0.0005780800000000, -0.0009741400000000, -0.0020758400000000 ] - [ -0.0000233400000000, 0.0009446500000000, 0.0017726900000000 ] - [ -0.0023773400000000, -0.0006699500000000, 0.0065589700000000 ] - [ -0.0017249700000000, 0.0025844700000000, 0.0037807000000000 ] - [ 0.0003459900000000, -0.0004884500000000, 0.0012762100000000 ] - [ 0.0001266600000000, -0.0016511400000000, -0.0020991900000000 ] - [ -0.0049944200000000, 0.0088110400000000, -0.0152253300000000 ] - [ -0.0158365800000000, -0.0057624200000000, -0.0045428200000000 ] - [ 0.0025727800000000, -0.0017481500000000, 0.0007857400000000 ] - [ 0.0031256100000000, -0.0008065300000000, -0.0002549000000000 ] - [ 0.0003103400000000, 0.0010248800000000, 0.0043644700000000 ] - [ -0.0007596600000000, 0.0012285200000000, -0.0004015300000000 ] - [ 0.0012547200000000, 0.0029118100000000, -0.0053054200000000 ] - [ 0.0000895200000000, -0.0002101200000000, -0.0001842900000000 ] - [ -0.0002860500000000, -0.0001701600000000, 0.0007799000000000 ] - [ -0.0028089000000000, -0.0008452800000000, -0.0041655600000000 ] - [ -0.0013001200000000, 0.0004411900000000, 0.0019719400000000 ] - [ -0.0054543900000000, 0.0063237300000000, 0.0037593000000000 ] - [ -0.0154656400000000, 0.0086524700000000, 0.0064452700000000 ] - [ 0.0041749800000000, 0.0022175800000000, 0.0086198700000000 ] - [ -0.0722978600000000, 0.0430330300000000, -0.1203623300000000 ] - [ 0.0202340900000000, 0.0167694200000000, -0.0028886100000000 ] - [ 0.0027678700000000, -0.0033316100000000, 0.0031260200000000 ] - [ -0.0082843300000000, -0.0079930400000000, 0.0065149800000000 ] - [ -0.0022400500000000, 0.0055510700000000, 0.0169740100000000 ] - [ 0.0011366600000000, -0.0001464900000000, 0.0016223000000000 ] - [ -0.0009445900000000, -0.0000514900000000, 0.0012024000000000 ] - [ 0.0035464300000000, -0.0036230600000000, -0.0038789800000000 ] - [ 0.0039327200000000, -0.0052836100000000, 0.0146043600000000 ] - [ 0.0002490700000000, -0.0005167000000000, 0.0013177300000000 ] - [ 0.0638363600000000, -0.0659888900000000, -0.1097057300000000 ] - [ -0.0000367800000000, 0.0003631800000000, 0.0030200600000000 ] - [ -0.0006350700000000, -0.0001036300000000, 0.0013291700000000 ] - [ 0.0003140200000000, 0.0010582000000000, -0.0006879000000000 ] - [ -0.0009214200000000, 0.0035586600000000, 0.0005188000000000 ] - [ -0.0003280200000000, -0.0002891600000000, -0.0008814700000000 ] - [ -0.0002535800000000, 0.0002975300000000, 0.0004500500000000 ] - [ 0.0000226400000000, -0.0004280200000000, -0.0001828800000000 ] - [ -0.0001842900000000, 0.0015566000000000, 0.0011869900000000 ] - [ -0.0004240000000000, -0.0003504200000000, 0.0006365800000000 ] - [ -0.0006527600000000, 0.0001682000000000, 0.0011477800000000 ] - [ 0.0009679800000000, -0.0003175500000000, 0.0000846100000000 ] - [ -0.0004315800000000, -0.0012540700000000, 0.0006830600000000 ] - [ 0.0009381600000000, 0.0004033800000000, -0.0012973700000000 ] - [ 0.0022201600000000, 0.0028422200000000, 0.0010887700000000 ] - [ 0.0003501700000000, 0.0007017500000000, 0.0033104300000000 ] - [ 0.0002593900000000, 0.0002084200000000, 0.0002702900000000 ] - [ 0.0007071000000000, -0.0007441100000000, 0.0003662500000000 ] - [ -0.0008410200000000, -0.0004182200000000, 0.0033095800000000 ] - [ 0.0011368800000000, 0.0002409700000000, -0.0022925200000000 ] - [ -0.0002668400000000, 0.0004779400000000, -0.0021243900000000 ] - [ -0.0007770900000000, -0.0013254800000000, -0.0014352800000000 ] - [ -0.0005855800000000, 0.0010807000000000, 0.0009868800000000 ] - [ -0.0008016800000000, 0.0008459100000000, -0.0014056600000000 ] - [ -0.0001575800000000, 0.0004374200000000, 0.0011292900000000 ] - [ 0.0091928700000000, -0.0031534600000000, 0.0100233700000000 ] - [ 0.0007893200000000, 0.0029988500000000, -0.0050458200000000 ] - [ -0.0007578500000000, 0.0004831000000000, 0.0008861000000000 ] - [ -0.0000284700000000, 0.0004978100000000, 0.0028064700000000 ] - [ -0.0014887400000000, 0.0008414500000000, -0.0021445000000000 ] - [ -0.0007593900000000, 0.0002872500000000, 0.0013589200000000 ] - [ 0.0007213600000000, -0.0018538400000000, -0.0018662500000000 ] - [ 0.0001661700000000, 0.0007763800000000, -0.0005275600000000 ] - [ 0.0005200200000000, 0.0002451800000000, 0.0007872200000000 ] - [ -0.0005494300000000, 0.0003196400000000, -0.0010776100000000 ] - [ 0.0008260000000000, 0.0010927400000000, -0.0012887700000000 ] - [ -0.0005820100000000, 0.0007695800000000, 0.0005513300000000 ] - [ 0.0016878500000000, 0.0020286300000000, 0.0000721600000000 ] - [ -0.0000992100000000, 0.0001011600000000, -0.0000452100000000 ] - [ 0.0011900700000000, 0.0003671400000000, 0.0022474300000000 ] - [ -0.0000968300000000, 0.0000131900000000, 0.0003341900000000 ] - [ -0.0002617300000000, -0.0009912700000000, -0.0014354000000000 ] - [ 0.0003100500000000, 0.0004918100000000, 0.0003566000000000 ] - [ 0.0001563900000000, -0.0000018900000000, 0.0010486500000000 ] - [ 0.0003390300000000, -0.0007528500000000, -0.0008714700000000 ] - [ 0.0001145800000000, 0.0002338400000000, 0.0007816500000000 ] - [ 0.0001371600000000, 0.0002725500000000, 0.0010713900000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004527600000000, -0.0004978300000000, -0.0002426400000000 ] - [ -0.0015195200000000, -0.0014549700000000, 0.0002374800000000 ] - [ -0.0022136700000000, 0.0017982900000000, 0.0002378000000000 ] - [ -0.0004698300000000, 0.0005090600000000, -0.0000115900000000 ] - [ 0.0005048400000000, 0.0001387100000000, 0.0000763900000000 ] - [ 0.0135542700000000, 0.0082310300000000, 0.0035597100000000 ] - [ 0.0008455800000000, 0.0010811900000000, 0.0002639000000000 ] - [ 0.0004766300000000, -0.0002428200000000, -0.0001835300000000 ] - [ -0.0043574100000000, 0.0014714700000000, 0.0010648700000000 ] - [ -0.0003678300000000, 0.0000763500000000, -0.0003407200000000 ] - [ -0.0040616400000000, -0.0002501900000000, 0.0018587800000000 ] - [ 0.0049191900000000, -0.0011466800000000, -0.0023042100000000 ] - [ -0.0032860100000000, 0.0007057400000000, -0.0014109300000000 ] - [ -0.0051960400000000, -0.0083190800000000, 0.0083636000000000 ] - [ -0.0009443200000000, 0.0000806100000000, -0.0001108000000000 ] - [ -0.0091595400000000, 0.0103503900000000, -0.0155325100000000 ] - [ -0.0053101000000000, -0.0018991100000000, -0.0010845100000000 ] - [ -0.0008741900000000, 0.0002295800000000, 0.0010154200000000 ] - [ 0.0043203700000000, 0.0018162600000000, 0.0016543000000000 ] - [ -0.0073633000000000, 0.0063174900000000, -0.0011914100000000 ] - [ -0.0010491000000000, 0.0005795100000000, -0.0010973900000000 ] - [ -0.0004576900000000, -0.0007598500000000, -0.0000396300000000 ] - [ 0.1470958400000000, 0.1767416800000000, -0.0308750300000000 ] - [ -0.0004677200000000, 0.0007358700000000, -0.0001732700000000 ] - [ 0.0006262600000000, -0.0006604200000000, -0.0001861300000000 ] - [ -0.0006115300000000, -0.0002013400000000, -0.0001766100000000 ] - [ 0.0015866700000000, -0.0009111900000000, -0.0003802800000000 ] - [ -0.0011027800000000, -0.0000926700000000, 0.0003281100000000 ] - [ 0.0020023800000000, -0.0013650700000000, -0.0008495300000000 ] - [ -0.0016214700000000, -0.0021666200000000, -0.0016152500000000 ] - [ 0.0008278900000000, -0.0001889700000000, -0.0001518600000000 ] - [ -0.0010638000000000, -0.0007066900000000, 0.0000989400000000 ] - [ 0.0004737800000000, -0.0022267300000000, 0.0029073500000000 ] - [ 0.0006841800000000, -0.0003006800000000, 0.0001657600000000 ] - [ -0.0013296300000000, -0.0002901000000000, -0.0007739100000000 ] - [ 0.0013503900000000, 0.0001544700000000, 0.0003220400000000 ] - [ 0.0008051100000000, 0.0000194300000000, -0.0004987700000000 ] - [ 0.0017251400000000, 0.0042756600000000, -0.0042222300000000 ] - [ -0.0013417400000000, -0.0001981300000000, 0.0004473600000000 ] - [ 0.0017902500000000, -0.0000754300000000, 0.0014881400000000 ] - [ -0.1825172700000000, -0.2239647300000000, 0.0345496100000000 ] - [ -0.0109016100000000, -0.0083590500000000, 0.0012783100000000 ] - [ 0.0014838500000000, 0.0001889900000000, -0.0001396100000000 ] - [ 0.0022139500000000, 0.0013115500000000, 0.0004322600000000 ] - [ -0.0003980100000000, 0.0000061500000000, 0.0006574900000000 ] - [ 0.0020120200000000, 0.0031703400000000, -0.0005593000000000 ] - [ 0.0012296100000000, -0.0002834000000000, -0.0004565200000000 ] - [ 0.0006689400000000, -0.0001107500000000, 0.0001421200000000 ] - [ 0.0004155500000000, 0.0001186900000000, -0.0000534600000000 ] - [ 0.0000424200000000, 0.0000419200000000, -0.0000888000000000 ] - [ 0.0028749000000000, -0.0005035700000000, -0.0021405400000000 ] - [ 0.0001316800000000, -0.0003301600000000, -0.0000457800000000 ] - [ 0.0001256900000000, 0.0003875500000000, 0.0002007000000000 ] - [ 0.0005286800000000, 0.0002154700000000, 0.0000589100000000 ] - [ 0.0005382900000000, -0.0002837700000000, 0.0000078500000000 ] - [ 0.0002758000000000, 0.0004785200000000, -0.0001118600000000 ] - [ -0.0026820900000000, -0.0009416500000000, 0.0048841600000000 ] - [ 0.0013772700000000, 0.0004944200000000, 0.0002133000000000 ] - [ 0.0043133100000000, 0.0011763000000000, 0.0028078700000000 ] - [ 0.0037965500000000, -0.0010545100000000, -0.0021608800000000 ] - [ -0.0022592100000000, 0.0005387200000000, -0.0005967700000000 ] - [ 0.0006480900000000, -0.0005549100000000, -0.0009169100000000 ] - [ -0.0002223000000000, 0.0001506400000000, -0.0000044300000000 ] - [ 0.0003544000000000, -0.0005595300000000, 0.0001779000000000 ] - [ 0.0163224300000000, 0.0214892000000000, -0.0203254700000000 ] - [ -0.0002726700000000, -0.0001214700000000, 0.0001152600000000 ] - [ 0.0178181500000000, 0.0171256800000000, 0.0135013400000000 ] - [ -0.0004968900000000, -0.0000559900000000, -0.0002378000000000 ] - [ 0.0007698500000000, 0.0006375500000000, 0.0010136500000000 ] - [ 0.0077150500000000, -0.0033123100000000, 0.0001824800000000 ] - [ 0.0005610000000000, 0.0001364600000000, 0.0003462900000000 ] - [ 0.0007364400000000, -0.0001643800000000, -0.0001497500000000 ] - [ -0.0001746300000000, -0.0005731800000000, -0.0006442100000000 ] - [ 0.0011854000000000, -0.0003564900000000, -0.0000027100000000 ] - [ 0.0008091900000000, -0.0018631100000000, 0.0003135800000000 ] - [ 0.0004824000000000, -0.0002742200000000, -0.0002358300000000 ] - [ -0.0023443300000000, 0.0014158500000000, -0.0045974600000000 ] - [ 0.0000556700000000, -0.0000894300000000, 0.0002553000000000 ] - [ 0.0035361900000000, -0.0024408600000000, 0.0018379100000000 ] - [ 0.0027305900000000, -0.0011698100000000, 0.0022754700000000 ] - [ 0.0004942100000000, -0.0000965200000000, 0.0001952700000000 ] - [ 0.0024711300000000, -0.0014769900000000, -0.0005077500000000 ] - [ 0.0006472400000000, -0.0007761200000000, 0.0008619300000000 ] - [ -0.0027224300000000, -0.0018598400000000, 0.0006375500000000 ] - [ 0.0007182400000000, 0.0005426900000000, -0.0001005600000000 ] - [ 0.0008365900000000, -0.0004123500000000, -0.0001000100000000 ] - [ -0.0004383700000000, 0.0000565100000000, -0.0000626200000000 ] - [ -0.0003054300000000, 0.0006098700000000, 0.0001757500000000 ] - [ 0.0004160500000000, 0.0000189800000000, 0.0002521700000000 ] - [ 0.0023118900000000, 0.0026382300000000, 0.0017675000000000 ] - [ -0.0001805500000000, 0.0002523300000000, -0.0000302200000000 ] - [ -0.0008901100000000, 0.0001245700000000, 0.0008010600000000 ] - [ -0.0011810900000000, -0.0005327300000000, 0.0006099500000000 ] - [ 0.0000546400000000, 0.0000878300000000, 0.0000046700000000 ] - [ -0.0006171500000000, -0.0001225000000000, 0.0001467000000000 ] - [ -0.0003485100000000, -0.0000718700000000, -0.0004267900000000 ] - [ -0.0003936700000000, -0.0004464600000000, 0.0015411700000000 ] - [ -0.0001246700000000, 0.0001139500000000, 0.0000674600000000 ] - [ -0.0002160100000000, 0.0001063700000000, -0.0000086100000000 ] - [ 0.0002481100000000, -0.0009663400000000, 0.0052845800000000 ] - [ 0.0006371100000000, 0.0000560100000000, -0.0004930500000000 ] - [ -0.0000830800000000, 0.0023629600000000, -0.0024795400000000 ] - [ 0.0007512200000000, 0.0005312300000000, -0.0003007900000000 ] - [ -0.0002914300000000, 0.0011377900000000, 0.0004184700000000 ] - [ 0.0005787900000000, -0.0007029900000000, 0.0000433100000000 ] - [ -0.0001819900000000, 0.0003140400000000, 0.0001336200000000 ] - [ 0.0000894900000000, -0.0001842800000000, -0.0001409600000000 ] - [ -0.0004784900000000, -0.0001530400000000, -0.0009008800000000 ] - [ 0.0010010600000000, 0.0008100500000000, -0.0002904700000000 ] - [ -0.0000077500000000, -0.0001311300000000, 0.0002676300000000 ] - [ 0.0004595900000000, 0.0000471400000000, -0.0000238000000000 ] - [ 0.0002931500000000, 0.0001617500000000, 0.0000047500000000 ] - [ -0.0001521600000000, 0.0001360600000000, -0.0008682200000000 ] - [ -0.0004364200000000, 0.0004790100000000, -0.0000577700000000 ] - [ -0.0003013900000000, 0.0001462300000000, -0.0000956400000000 ] - [ -0.0005678100000000, 0.0001922600000000, -0.0003060800000000 ] - [ -0.0001549700000000, -0.0004319000000000, 0.0000217000000000 ] - [ -0.0019426500000000, 0.0016393500000000, 0.0010431000000000 ] - [ -0.0004730600000000, -0.0007128400000000, -0.0001074400000000 ] - [ -0.0004148500000000, -0.0000006900000000, 0.0003048400000000 ] - [ 0.0011356100000000, 0.0003528500000000, 0.0012122600000000 ] - [ -0.0000357000000000, 0.0001447200000000, 0.0000663300000000 ] - [ 0.0001080900000000, -0.0000596700000000, -0.0001084300000000 ] - [ -0.0010030700000000, 0.0006817600000000, -0.0003634100000000 ] - [ -0.0009803100000000, 0.0001705300000000, -0.0003975400000000 ] - [ -0.0012399700000000, 0.0008508900000000, -0.0001440700000000 ] - [ -0.0002081200000000, 0.0004958100000000, 0.0000259900000000 ] - [ 0.0006675000000000, 0.0008015600000000, 0.0000060000000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004546400000000, 0.0005073400000000, 0.0004855500000000 ] - [ 0.0015261500000000, 0.0014479200000000, 0.0000079500000000 ] - [ 0.0022163500000000, -0.0017877300000000, -0.0004806700000000 ] - [ 0.0004712800000000, -0.0005193700000000, -0.0002320200000000 ] - [ -0.0005073800000000, -0.0001323200000000, 0.0001667300000000 ] - [ -0.0139396700000000, -0.0088396200000000, -0.0035389800000000 ] - [ -0.0009101400000000, -0.0010252100000000, -0.0004859500000000 ] - [ -0.0004790300000000, 0.0002375800000000, -0.0000609500000000 ] - [ 0.0043634000000000, -0.0013280300000000, -0.0005895100000000 ] - [ -0.0001623200000000, -0.0000771100000000, 0.0003415900000000 ] - [ 0.0039446400000000, 0.0002004500000000, -0.0021360300000000 ] - [ -0.0050405200000000, 0.0010904900000000, 0.0025815400000000 ] - [ 0.0031647700000000, -0.0006632200000000, 0.0016814500000000 ] - [ 0.0053474200000000, 0.0083737700000000, -0.0081512500000000 ] - [ 0.0014784200000000, -0.0000818600000000, 0.0001106000000000 ] - [ 0.0093008600000000, -0.0103804400000000, 0.0152541000000000 ] - [ 0.0053146400000000, 0.0017543000000000, 0.0006089800000000 ] - [ 0.0009938500000000, -0.0002857700000000, -0.0007532600000000 ] - [ -0.0044406600000000, -0.0017663700000000, -0.0019273200000000 ] - [ 0.0068483300000000, -0.0063870200000000, 0.0012057000000000 ] - [ 0.0011715400000000, -0.0005322100000000, 0.0008354300000000 ] - [ 0.0004603500000000, 0.0009075500000000, -0.0004355100000000 ] - [ -0.1461754900000000, -0.1717520600000000, 0.0298673500000000 ] - [ 0.0004698700000000, -0.0008781600000000, 0.0006464900000000 ] - [ -0.0006332400000000, 0.0008238600000000, 0.0006479300000000 ] - [ 0.0000764000000000, 0.0002036600000000, 0.0001783900000000 ] - [ -0.0017105100000000, 0.0008832600000000, 0.0001274600000000 ] - [ 0.0009779900000000, 0.0000448000000000, -0.0000640200000000 ] - [ -0.0021357200000000, 0.0014309800000000, 0.0011216000000000 ] - [ 0.0017520100000000, 0.0022359700000000, 0.0018951200000000 ] - [ -0.0002949200000000, 0.0001913700000000, 0.0001528600000000 ] - [ 0.0011884200000000, 0.0006707200000000, -0.0003604100000000 ] - [ -0.0004782700000000, 0.0021031500000000, -0.0034064500000000 ] - [ -0.0005563900000000, 0.0002539500000000, 0.0001013800000000 ] - [ 0.0012090300000000, 0.0003430400000000, 0.0005128000000000 ] - [ -0.0018847400000000, -0.0001483600000000, -0.0003249200000000 ] - [ -0.0006808100000000, 0.0000318500000000, 0.0002350400000000 ] - [ -0.0017395200000000, -0.0041552800000000, 0.0037567400000000 ] - [ 0.0018794000000000, 0.0002022500000000, -0.0004522300000000 ] - [ -0.0018051600000000, -0.0000799700000000, -0.0010010300000000 ] - [ 0.1825168500000000, 0.2192181800000000, -0.0333080600000000 ] - [ 0.0109360800000000, 0.0080063600000000, -0.0011361300000000 ] - [ -0.0013699600000000, -0.0003954100000000, 0.0001283600000000 ] - [ -0.0022019200000000, -0.0007222500000000, -0.0005501700000000 ] - [ 0.0005479000000000, -0.0002092500000000, -0.0004126900000000 ] - [ -0.0021344700000000, -0.0029540800000000, 0.0005804400000000 ] - [ -0.0012328200000000, 0.0005322300000000, 0.0001504400000000 ] - [ -0.0006679700000000, 0.0002080600000000, -0.0001457700000000 ] - [ -0.0002983700000000, -0.0003274500000000, 0.0000682100000000 ] - [ -0.0001730200000000, -0.0001638500000000, -0.0000167600000000 ] - [ -0.0027313700000000, 0.0003099000000000, 0.0019016000000000 ] - [ -0.0001331600000000, 0.0000839200000000, -0.0002599700000000 ] - [ -0.0001269400000000, -0.0001429000000000, 0.0001051100000000 ] - [ -0.0004022400000000, -0.0000939800000000, 0.0000460200000000 ] - [ -0.0004120800000000, 0.0001637200000000, -0.0001150000000000 ] - [ -0.0002778800000000, -0.0004389900000000, 0.0005789100000000 ] - [ 0.0026763100000000, 0.0008462700000000, -0.0048836900000000 ] - [ -0.0013799200000000, -0.0007402000000000, 0.0000912300000000 ] - [ -0.0043294800000000, -0.0017667100000000, -0.0026888100000000 ] - [ -0.0038065200000000, 0.0016451200000000, 0.0020428700000000 ] - [ 0.0022760900000000, -0.0011252800000000, 0.0004728600000000 ] - [ -0.0006501300000000, 0.0005983100000000, 0.0004486600000000 ] - [ 0.0001018900000000, -0.0003593900000000, 0.0000170100000000 ] - [ -0.0003561400000000, 0.0005177800000000, -0.0006436500000000 ] - [ -0.0163174500000000, -0.0210429800000000, 0.0202686300000000 ] - [ 0.0001533500000000, 0.0003291100000000, -0.0001310500000000 ] - [ -0.0177941100000000, -0.0169272700000000, -0.0135130800000000 ] - [ 0.0006483100000000, 0.0002612100000000, -0.0000086100000000 ] - [ -0.0007722200000000, -0.0006794700000000, -0.0005455200000000 ] - [ -0.0079388600000000, 0.0034613500000000, -0.0002880300000000 ] - [ -0.0007138600000000, 0.0000682300000000, -0.0005944400000000 ] - [ -0.0007349300000000, 0.0000715700000000, 0.0001542400000000 ] - [ 0.0001673200000000, -0.0000069200000000, 0.0005298800000000 ] - [ -0.0010704600000000, 0.0005666000000000, 0.0000176000000000 ] - [ -0.0009213400000000, 0.0017681900000000, -0.0002092200000000 ] - [ -0.0006350200000000, 0.0000718700000000, 0.0004835400000000 ] - [ 0.0023348200000000, -0.0013037400000000, 0.0045814100000000 ] - [ -0.0001864300000000, 0.0002128700000000, -0.0001490700000000 ] - [ -0.0036410500000000, 0.0022347000000000, -0.0018418100000000 ] - [ -0.0025863900000000, 0.0013856400000000, -0.0020390800000000 ] - [ -0.0003773400000000, 0.0003042800000000, -0.0002103800000000 ] - [ -0.0024598200000000, 0.0008910700000000, 0.0006241400000000 ] - [ -0.0006628200000000, 0.0013703700000000, -0.0007486400000000 ] - [ 0.0027465100000000, 0.0024590000000000, -0.0005192600000000 ] - [ -0.0005933600000000, -0.0004253700000000, -0.0000052300000000 ] - [ -0.0007114800000000, 0.0002901500000000, 0.0002061500000000 ] - [ 0.0005541600000000, -0.0002799700000000, 0.0000411400000000 ] - [ 0.0003180300000000, -0.0000289300000000, -0.0002927800000000 ] - [ -0.0002641800000000, -0.0002237700000000, -0.0000052400000000 ] - [ -0.0024468800000000, -0.0024476200000000, -0.0017671000000000 ] - [ 0.0001850100000000, -0.0000194100000000, -0.0002663300000000 ] - [ 0.0008928400000000, -0.0000311500000000, -0.0008051800000000 ] - [ 0.0013013700000000, 0.0003303300000000, -0.0005977700000000 ] - [ -0.0001819500000000, -0.0002085100000000, -0.0001101600000000 ] - [ 0.0007684700000000, -0.0000865100000000, -0.0003928000000000 ] - [ 0.0003513800000000, -0.0001746400000000, 0.0001139600000000 ] - [ 0.0003964400000000, 0.0006973200000000, -0.0012413200000000 ] - [ 0.0002519100000000, 0.0000040100000000, 0.0000374400000000 ] - [ 0.0003440700000000, -0.0002275100000000, -0.0000985700000000 ] - [ -0.0002412500000000, 0.0010163100000000, -0.0048406000000000 ] - [ -0.0006376600000000, -0.0001534700000000, 0.0004925100000000 ] - [ 0.0000833400000000, -0.0026272800000000, 0.0028054700000000 ] - [ -0.0007728800000000, -0.0011292600000000, 0.0004190200000000 ] - [ 0.0002832700000000, -0.0005615100000000, -0.0005363500000000 ] - [ -0.0005642400000000, 0.0001130000000000, -0.0001585700000000 ] - [ 0.0001839100000000, -0.0002771200000000, -0.0005995000000000 ] - [ -0.0002075600000000, -0.0000200300000000, 0.0001544200000000 ] - [ 0.0004864500000000, 0.0001142600000000, 0.0004194000000000 ] - [ -0.0011595200000000, -0.0006133700000000, 0.0005386200000000 ] - [ -0.0001093400000000, 0.0003400200000000, -0.0002837000000000 ] - [ -0.0006122500000000, -0.0002551100000000, -0.0002215400000000 ] - [ -0.0001401200000000, 0.0000402200000000, -0.0002541700000000 ] - [ 0.0001533500000000, -0.0001780300000000, 0.0013452400000000 ] - [ 0.0003072400000000, -0.0003623300000000, -0.0000469100000000 ] - [ 0.0001479700000000, 0.0000560800000000, -0.0001532400000000 ] - [ 0.0005652500000000, -0.0002915300000000, 0.0003022900000000 ] - [ 0.0001368700000000, -0.0001599200000000, -0.0001353200000000 ] - [ 0.0020737800000000, -0.0014390600000000, -0.0010353200000000 ] - [ 0.0003443600000000, 0.0005904400000000, 0.0002152000000000 ] - [ 0.0002618600000000, -0.0002043900000000, -0.0000581900000000 ] - [ -0.0011417000000000, -0.0002610800000000, -0.0012206100000000 ] - [ -0.0000904500000000, -0.0000272600000000, 0.0000400400000000 ] - [ -0.0002204000000000, -0.0001569100000000, 0.0000897500000000 ] - [ 0.0011589400000000, -0.0004845000000000, 0.0006121600000000 ] - [ 0.0010983900000000, 0.0000364700000000, 0.0003845800000000 ] - [ 0.0012657300000000, -0.0014544900000000, 0.0002576000000000 ] - [ 0.0001919700000000, 0.0000926100000000, 0.0000892000000000 ] - [ -0.0006553600000000, -0.0002151100000000, 0.0001077100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002670900000000, -0.0005276400000000, -0.0001453400000000 ] - [ -0.0012992800000000, -0.0016780200000000, 0.0000988300000000 ] - [ 0.0001530500000000, 0.0009995700000000, 0.0000437900000000 ] - [ -0.0001386400000000, 0.0006257600000000, -0.0000637800000000 ] - [ 0.0001001300000000, 0.0003981800000000, 0.0003462100000000 ] - [ 0.0072311400000000, 0.0100955400000000, 0.0026240400000000 ] - [ 0.0069665800000000, -0.0062496400000000, -0.0026890700000000 ] - [ 0.0003334600000000, -0.0006657400000000, -0.0001987600000000 ] - [ -0.0027479000000000, 0.0022406300000000, 0.0002014400000000 ] - [ -0.0004950300000000, 0.0003514000000000, 0.0002187700000000 ] - [ -0.0016993400000000, 0.0008321700000000, 0.0007876500000000 ] - [ 0.0011126000000000, 0.0018974300000000, -0.0005789800000000 ] - [ -0.0012811300000000, 0.0004436100000000, -0.0000410800000000 ] - [ -0.0057762500000000, -0.0041654200000000, 0.0080539300000000 ] - [ -0.0002123000000000, 0.0002393600000000, -0.0001238500000000 ] - [ -0.0050814800000000, 0.0179488300000000, -0.0087445300000000 ] - [ -0.0032518600000000, -0.0010775400000000, -0.0010760800000000 ] - [ -0.0000707200000000, 0.0010134800000000, 0.0000239700000000 ] - [ 0.0025561700000000, 0.0019904800000000, 0.0025092000000000 ] - [ -0.0014686100000000, 0.0061269900000000, -0.0011187000000000 ] - [ -0.0005788600000000, 0.0007055300000000, -0.0003526100000000 ] - [ -0.0000257900000000, -0.0011721300000000, -0.0000402400000000 ] - [ 0.1787223100000000, 0.4030859500000000, -0.0710720000000000 ] - [ -0.0000662000000000, -0.0000436000000000, 0.0003393400000000 ] - [ -0.0003215400000000, -0.0033727900000000, 0.0017086100000000 ] - [ -0.0004334700000000, -0.0004737400000000, -0.0001939100000000 ] - [ 0.0000089800000000, -0.0042285100000000, -0.0011422600000000 ] - [ -0.0005559900000000, -0.0004450700000000, 0.0002831600000000 ] - [ 0.0029030700000000, -0.0054493900000000, -0.0034747100000000 ] - [ -0.0014854200000000, -0.0028699700000000, -0.0019490400000000 ] - [ 0.0004113000000000, -0.0005959700000000, -0.0003633900000000 ] - [ -0.0007310500000000, -0.0022922100000000, -0.0008577000000000 ] - [ -0.0001612200000000, -0.0040709600000000, 0.0046787900000000 ] - [ 0.0003136900000000, -0.0008589600000000, 0.0000878300000000 ] - [ -0.0010162900000000, -0.0003982900000000, -0.0008160300000000 ] - [ 0.0011487200000000, -0.0023146400000000, 0.0010064200000000 ] - [ 0.0013719700000000, -0.0007657400000000, -0.0013262900000000 ] - [ 0.0014111300000000, 0.0057845500000000, -0.0034550100000000 ] - [ -0.0008129600000000, -0.0006897200000000, 0.0006617600000000 ] - [ 0.0012198100000000, 0.0018637900000000, -0.0016213500000000 ] - [ -0.2277778500000000, -0.4492528400000000, 0.0705862500000000 ] - [ 0.0083233900000000, 0.0258663000000000, -0.0068023700000000 ] - [ 0.0004243800000000, -0.0004256700000000, -0.0001839600000000 ] - [ 0.0009662800000000, 0.0004706200000000, 0.0001340900000000 ] - [ -0.0000658800000000, -0.0004754600000000, 0.0001822800000000 ] - [ 0.0018127700000000, 0.0010701900000000, -0.0010096300000000 ] - [ 0.0004970600000000, -0.0006801800000000, 0.0001632400000000 ] - [ 0.0004240000000000, -0.0000875600000000, -0.0001925200000000 ] - [ 0.0002710900000000, 0.0001667900000000, -0.0000584700000000 ] - [ 0.0000410300000000, -0.0000616400000000, -0.0001789000000000 ] - [ 0.0009698100000000, -0.0009456500000000, -0.0006280100000000 ] - [ 0.0000237000000000, -0.0001958200000000, -0.0001936800000000 ] - [ 0.0000352500000000, 0.0004873200000000, 0.0002552500000000 ] - [ 0.0002150800000000, -0.0000332600000000, 0.0000859400000000 ] - [ 0.0002841500000000, -0.0001863200000000, -0.0000269100000000 ] - [ 0.0001711900000000, 0.0006159900000000, -0.0001742800000000 ] - [ -0.0016332700000000, -0.0025982400000000, 0.0020597800000000 ] - [ 0.0009617800000000, 0.0002032000000000, 0.0004135600000000 ] - [ 0.0032071200000000, -0.0007392100000000, 0.0021731400000000 ] - [ 0.0028774600000000, -0.0012886800000000, -0.0016905400000000 ] - [ -0.0002104300000000, -0.0012112800000000, 0.0006207000000000 ] - [ 0.0003695200000000, -0.0006527500000000, -0.0006416200000000 ] - [ -0.0001716000000000, 0.0002487900000000, -0.0000083200000000 ] - [ 0.0000115000000000, -0.0001311700000000, -0.0002755300000000 ] - [ 0.0099192500000000, 0.0029566300000000, -0.0083388800000000 ] - [ -0.0004254300000000, -0.0000387900000000, 0.0003155400000000 ] - [ 0.0205427600000000, -0.0004024500000000, 0.0110062800000000 ] - [ 0.0000064800000000, -0.0003314000000000, -0.0006638100000000 ] - [ 0.0004347600000000, 0.0004412800000000, 0.0008438500000000 ] - [ 0.0033328300000000, -0.0043542100000000, -0.0000929700000000 ] - [ 0.0002110500000000, -0.0000106500000000, 0.0000622000000000 ] - [ 0.0003102200000000, -0.0004131900000000, 0.0000144200000000 ] - [ -0.0007531300000000, -0.0013181300000000, 0.0000836000000000 ] - [ 0.0005773300000000, -0.0001012600000000, -0.0001264400000000 ] - [ -0.0018775200000000, -0.0024661300000000, 0.0002598500000000 ] - [ 0.0000674800000000, -0.0003036700000000, 0.0001096900000000 ] - [ -0.0011027600000000, -0.0000087400000000, -0.0029437100000000 ] - [ 0.0000889700000000, -0.0002890000000000, 0.0000870300000000 ] - [ 0.0000616300000000, -0.0046065800000000, -0.0007142000000000 ] - [ 0.0008800000000000, -0.0009734100000000, 0.0007886300000000 ] - [ 0.0003583300000000, -0.0000228600000000, 0.0001921600000000 ] - [ 0.0013901100000000, -0.0011420500000000, -0.0001846000000000 ] - [ 0.0007706500000000, -0.0012104700000000, 0.0005111300000000 ] - [ -0.0022809100000000, -0.0022269100000000, 0.0000310800000000 ] - [ 0.0005449700000000, 0.0007112200000000, -0.0001395800000000 ] - [ 0.0004116200000000, -0.0000231500000000, -0.0000936600000000 ] - [ 0.0005286000000000, 0.0022689400000000, 0.0010354700000000 ] - [ 0.0010658800000000, 0.0028249800000000, 0.0009216100000000 ] - [ 0.0002996800000000, 0.0001068700000000, 0.0002294300000000 ] - [ 0.0028341400000000, 0.0031363200000000, 0.0021370200000000 ] - [ -0.0003546100000000, 0.0021206200000000, -0.0015496600000000 ] - [ -0.0015394200000000, 0.0007355700000000, 0.0017962000000000 ] - [ -0.0005463200000000, -0.0009608400000000, 0.0002711300000000 ] - [ 0.0000854200000000, 0.0001744600000000, -0.0000172100000000 ] - [ 0.0001482800000000, 0.0012402900000000, -0.0004001700000000 ] - [ -0.0001805800000000, -0.0002346800000000, 0.0005043500000000 ] - [ -0.0003138300000000, -0.0008114200000000, 0.0012417800000000 ] - [ 0.0001181300000000, 0.0004408200000000, 0.0000965200000000 ] - [ -0.0001036500000000, 0.0002162900000000, 0.0000361100000000 ] - [ 0.0008922900000000, -0.0023986300000000, 0.0051949900000000 ] - [ 0.0002956100000000, 0.0002916100000000, -0.0000928300000000 ] - [ 0.0008653800000000, 0.0035574600000000, -0.0035616800000000 ] - [ 0.0014265600000000, 0.0015841400000000, -0.0002704600000000 ] - [ -0.0006780200000000, 0.0018763800000000, 0.0002745900000000 ] - [ 0.0001390000000000, -0.0002629300000000, -0.0000896100000000 ] - [ -0.0000448300000000, 0.0008751300000000, -0.0002505000000000 ] - [ 0.0001515600000000, -0.0005828000000000, 0.0001101200000000 ] - [ -0.0008469900000000, -0.0003754700000000, 0.0017026100000000 ] - [ 0.0008922400000000, 0.0010807900000000, -0.0002477700000000 ] - [ -0.0000784700000000, -0.0001001000000000, 0.0001520000000000 ] - [ 0.0001212300000000, 0.0004803000000000, -0.0001370200000000 ] - [ 0.0001620300000000, 0.0002535700000000, 0.0000853500000000 ] - [ 0.0000847800000000, 0.0003698200000000, -0.0013499400000000 ] - [ -0.0004809700000000, 0.0014986200000000, -0.0002179600000000 ] - [ -0.0001106900000000, 0.0003883500000000, 0.0002627600000000 ] - [ -0.0000924800000000, 0.0006108700000000, 0.0000679700000000 ] - [ 0.0000143100000000, -0.0000923800000000, -0.0001348200000000 ] - [ -0.0017829900000000, 0.0049646000000000, 0.0029938600000000 ] - [ -0.0007116400000000, 0.0006614100000000, -0.0001899600000000 ] - [ -0.0003329700000000, 0.0001977100000000, 0.0003320900000000 ] - [ 0.0010632800000000, 0.0004676600000000, 0.0012552000000000 ] - [ -0.0001488400000000, 0.0003604300000000, 0.0000650300000000 ] - [ -0.0007538400000000, 0.0011871600000000, 0.0006128500000000 ] - [ -0.0013975700000000, 0.0017986900000000, -0.0004328500000000 ] - [ -0.0005506900000000, 0.0000835900000000, -0.0004648300000000 ] - [ -0.0014992300000000, 0.0020150000000000, 0.0000649700000000 ] - [ -0.0006282200000000, 0.0008994900000000, 0.0000722800000000 ] - [ 0.0005064700000000, 0.0007842000000000, 0.0000448100000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002689600000000, 0.0005427400000000, 0.0003873800000000 ] - [ 0.0013044100000000, 0.0016803300000000, 0.0001465900000000 ] - [ -0.0001466400000000, -0.0010038900000000, -0.0002875700000000 ] - [ 0.0001411000000000, -0.0006420500000000, -0.0001795900000000 ] - [ -0.0001018800000000, -0.0003966200000000, -0.0001077500000000 ] - [ -0.0078355000000000, -0.0105390300000000, -0.0025733400000000 ] - [ -0.0069277200000000, 0.0062490400000000, 0.0024228000000000 ] - [ -0.0003352800000000, 0.0006636100000000, -0.0000396700000000 ] - [ 0.0027737700000000, -0.0021166200000000, 0.0002706700000000 ] - [ -0.0000296700000000, -0.0003510900000000, -0.0002183100000000 ] - [ 0.0015779400000000, -0.0008859300000000, -0.0010565300000000 ] - [ -0.0012415100000000, -0.0019567400000000, 0.0008760800000000 ] - [ 0.0011625200000000, -0.0003875600000000, 0.0003112000000000 ] - [ 0.0059306300000000, 0.0042844500000000, -0.0078406600000000 ] - [ 0.0007447100000000, -0.0002394700000000, 0.0001237700000000 ] - [ 0.0052644700000000, -0.0179813300000000, 0.0085234300000000 ] - [ 0.0032642800000000, 0.0009463900000000, 0.0006038700000000 ] - [ 0.0001943200000000, -0.0010719600000000, 0.0002462200000000 ] - [ -0.0026961000000000, -0.0019339000000000, -0.0027926000000000 ] - [ 0.0009278600000000, -0.0061198900000000, 0.0011179500000000 ] - [ 0.0007058200000000, -0.0006491800000000, 0.0000837900000000 ] - [ 0.0000264800000000, 0.0013173600000000, -0.0004342900000000 ] - [ -0.1656230700000000, -0.3840197500000000, 0.0661571900000000 ] - [ 0.0000664600000000, -0.0001006700000000, 0.0001351400000000 ] - [ 0.0003245300000000, 0.0035168700000000, -0.0012207000000000 ] - [ -0.0000967200000000, 0.0004742700000000, 0.0001955900000000 ] - [ -0.0001488700000000, 0.0041807400000000, 0.0008659300000000 ] - [ 0.0004349800000000, 0.0003929800000000, -0.0000204400000000 ] - [ -0.0030524600000000, 0.0055157500000000, 0.0037637900000000 ] - [ 0.0016299700000000, 0.0029359300000000, 0.0022321400000000 ] - [ 0.0001192100000000, 0.0005961400000000, 0.0003641400000000 ] - [ 0.0008697000000000, 0.0022469900000000, 0.0005871400000000 ] - [ 0.0001647400000000, 0.0039478600000000, -0.0051885800000000 ] - [ -0.0001932100000000, 0.0008063900000000, 0.0001735600000000 ] - [ 0.0008987200000000, 0.0004527500000000, 0.0005566200000000 ] - [ -0.0016959000000000, 0.0023153400000000, -0.0010099500000000 ] - [ -0.0012538000000000, 0.0008191900000000, 0.0010679200000000 ] - [ -0.0014258300000000, -0.0056514700000000, 0.0029657800000000 ] - [ 0.0013564800000000, 0.0006912000000000, -0.0006667400000000 ] - [ -0.0012401200000000, -0.0019789300000000, 0.0021005500000000 ] - [ 0.2156252000000000, 0.4302654400000000, -0.0655251600000000 ] - [ -0.0080384100000000, -0.0253005200000000, 0.0066940500000000 ] - [ -0.0003097100000000, 0.0002070300000000, 0.0001793400000000 ] - [ -0.0009559500000000, 0.0001002500000000, -0.0002574800000000 ] - [ 0.0002208500000000, 0.0002858100000000, 0.0000584900000000 ] - [ -0.0019441100000000, -0.0008825900000000, 0.0010141200000000 ] - [ -0.0005037200000000, 0.0009158100000000, -0.0004718000000000 ] - [ -0.0004264700000000, 0.0002080900000000, 0.0001933800000000 ] - [ -0.0001553200000000, -0.0003876400000000, 0.0000653100000000 ] - [ -0.0001714100000000, -0.0000524100000000, 0.0000680500000000 ] - [ -0.0008151800000000, 0.0007561400000000, 0.0003841700000000 ] - [ -0.0000239500000000, -0.0000327000000000, -0.0001134800000000 ] - [ -0.0000352400000000, -0.0002586900000000, 0.0000534700000000 ] - [ -0.0000878100000000, 0.0001457000000000, 0.0000260500000000 ] - [ -0.0001568700000000, 0.0000741300000000, -0.0000861800000000 ] - [ -0.0001718500000000, -0.0005927300000000, 0.0006439300000000 ] - [ 0.0016311200000000, 0.0024747000000000, -0.0020674900000000 ] - [ -0.0009653900000000, -0.0004363700000000, -0.0001070700000000 ] - [ -0.0032302600000000, 0.0001568500000000, -0.0020484500000000 ] - [ -0.0029222000000000, 0.0018716300000000, 0.0015845800000000 ] - [ 0.0002381400000000, 0.0006272000000000, -0.0007570500000000 ] - [ -0.0003730700000000, 0.0006836000000000, 0.0001755700000000 ] - [ 0.0000559400000000, -0.0004705900000000, 0.0000145900000000 ] - [ -0.0000124300000000, 0.0001085600000000, -0.0001949400000000 ] - [ -0.0101893300000000, -0.0029547700000000, 0.0087043700000000 ] - [ 0.0003112800000000, 0.0002619800000000, -0.0003241200000000 ] - [ -0.0205194500000000, 0.0001751800000000, -0.0111942600000000 ] - [ 0.0001514200000000, 0.0005202100000000, 0.0004206000000000 ] - [ -0.0004368500000000, -0.0004691300000000, -0.0003758000000000 ] - [ -0.0034454000000000, 0.0044871900000000, -0.0000177000000000 ] - [ -0.0003694800000000, 0.0001991400000000, -0.0003083300000000 ] - [ -0.0003106900000000, 0.0002935800000000, -0.0000144000000000 ] - [ 0.0007397500000000, 0.0007446100000000, -0.0002048700000000 ] - [ -0.0004623300000000, 0.0003197700000000, 0.0001315000000000 ] - [ 0.0017481600000000, 0.0023477100000000, -0.0001469800000000 ] - [ -0.0002251600000000, 0.0001154200000000, 0.0001361900000000 ] - [ 0.0011167000000000, 0.0001147300000000, 0.0029725100000000 ] - [ -0.0002197900000000, 0.0004035800000000, 0.0000256900000000 ] - [ -0.0001870100000000, 0.0043843000000000, 0.0006954300000000 ] - [ -0.0007256700000000, 0.0011631200000000, -0.0005457800000000 ] - [ -0.0002438100000000, 0.0002447000000000, -0.0001986600000000 ] - [ -0.0013754500000000, 0.0005696200000000, 0.0003053800000000 ] - [ -0.0007872900000000, 0.0017844600000000, -0.0003901100000000 ] - [ 0.0023096100000000, 0.0028046800000000, 0.0000935300000000 ] - [ -0.0004213400000000, -0.0006025200000000, 0.0000264200000000 ] - [ -0.0002883000000000, -0.0000872500000000, 0.0002062500000000 ] - [ -0.0004077200000000, -0.0024861700000000, -0.0010350000000000 ] - [ -0.0010473000000000, -0.0022586800000000, -0.0010522500000000 ] - [ -0.0001432700000000, -0.0002966600000000, 0.0000171300000000 ] - [ -0.0029765300000000, -0.0029379500000000, -0.0021504300000000 ] - [ 0.0003519100000000, -0.0018868900000000, 0.0012355400000000 ] - [ 0.0015518100000000, -0.0006149800000000, -0.0018100700000000 ] - [ 0.0006675400000000, 0.0007468900000000, -0.0002695700000000 ] - [ -0.0002137000000000, -0.0002862700000000, -0.0000944200000000 ] - [ 0.0000156800000000, -0.0014298900000000, 0.0001544900000000 ] - [ 0.0001847000000000, -0.0000017800000000, -0.0008155100000000 ] - [ 0.0003158800000000, 0.0010442200000000, -0.0009321000000000 ] - [ 0.0000101200000000, -0.0003298000000000, 0.0000152700000000 ] - [ 0.0002322200000000, -0.0003274900000000, -0.0001494300000000 ] - [ -0.0008781100000000, 0.0024454700000000, -0.0047211400000000 ] - [ -0.0003017900000000, -0.0004132300000000, 0.0000989500000000 ] - [ -0.0008687400000000, -0.0038094500000000, 0.0038947200000000 ] - [ -0.0014549900000000, -0.0021667400000000, 0.0003969800000000 ] - [ 0.0006574100000000, -0.0013062400000000, -0.0004008100000000 ] - [ -0.0001220500000000, -0.0003103700000000, -0.0000306400000000 ] - [ 0.0000444700000000, -0.0008533900000000, -0.0002285400000000 ] - [ -0.0002691600000000, 0.0003660100000000, -0.0001058600000000 ] - [ 0.0008491700000000, 0.0003384800000000, -0.0021630600000000 ] - [ -0.0010609800000000, -0.0008988100000000, 0.0004965900000000 ] - [ -0.0000392500000000, 0.0003188900000000, -0.0001582500000000 ] - [ -0.0002836500000000, -0.0006705400000000, -0.0001087700000000 ] - [ -0.0000049300000000, -0.0000647300000000, -0.0003336000000000 ] - [ -0.0000848900000000, -0.0003938600000000, 0.0018341900000000 ] - [ 0.0003586500000000, -0.0013897500000000, 0.0001061800000000 ] - [ -0.0000462500000000, -0.0001992600000000, -0.0005113800000000 ] - [ 0.0001003000000000, -0.0007326500000000, -0.0000599700000000 ] - [ -0.0000307700000000, -0.0004808700000000, 0.0000164300000000 ] - [ 0.0019134700000000, -0.0047735400000000, -0.0030099200000000 ] - [ 0.0005895500000000, -0.0007695200000000, 0.0003038900000000 ] - [ 0.0001760900000000, -0.0003871000000000, -0.0000846800000000 ] - [ -0.0010753600000000, -0.0003485100000000, -0.0012691300000000 ] - [ 0.0000209500000000, -0.0002490600000000, 0.0000481300000000 ] - [ 0.0006319300000000, -0.0014064800000000, -0.0006157700000000 ] - [ 0.0015669400000000, -0.0016143500000000, 0.0006814900000000 ] - [ 0.0006736300000000, 0.0001321900000000, 0.0004628100000000 ] - [ 0.0015256900000000, -0.0025950800000000, 0.0000607500000000 ] - [ 0.0006131600000000, -0.0003269400000000, 0.0000474600000000 ] - [ -0.0004910900000000, -0.0002123900000000, 0.0000738800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000513700000000, -0.0001833900000000, -0.0005507900000000 ] - [ 0.0005815000000000, 0.0002838200000000, 0.0012307100000000 ] - [ -0.0007097000000000, 0.0006567300000000, 0.0011658700000000 ] - [ -0.0000788200000000, 0.0000273800000000, -0.0009006200000000 ] - [ 0.0003881200000000, 0.0001840200000000, -0.0012667300000000 ] - [ 0.0052645500000000, 0.0049062500000000, 0.0066109700000000 ] - [ -0.0010767600000000, 0.0004132500000000, 0.0013754600000000 ] - [ -0.0001459300000000, -0.0000050300000000, -0.0010343000000000 ] - [ 0.0027633000000000, -0.0018020700000000, 0.0005709900000000 ] - [ -0.0005751200000000, 0.0000738700000000, -0.0034585300000000 ] - [ -0.0006292500000000, 0.0000032200000000, 0.0006669000000000 ] - [ 0.0002662300000000, -0.0011186100000000, -0.0064037300000000 ] - [ 0.0003534900000000, 0.0001688600000000, 0.0007981100000000 ] - [ 0.0041427800000000, 0.0068258600000000, -0.0063790500000000 ] - [ 0.0002102300000000, 0.0001064900000000, -0.0012137100000000 ] - [ -0.0104422000000000, 0.0043386600000000, -0.0066089900000000 ] - [ -0.0029107600000000, -0.0020314800000000, -0.0001032900000000 ] - [ 0.0012595700000000, 0.0003184100000000, -0.0010146300000000 ] - [ 0.0001008600000000, 0.0001402400000000, -0.0039784900000000 ] - [ -0.0004081400000000, -0.0004644700000000, 0.0015931000000000 ] - [ -0.0010347800000000, 0.0006053700000000, -0.0012635200000000 ] - [ 0.0001578000000000, 0.0002217900000000, -0.0006593900000000 ] - [ -0.0334993300000000, -0.0713241200000000, 0.0673177800000000 ] - [ -0.0001987000000000, 0.0003789900000000, -0.0001678100000000 ] - [ -0.0003310700000000, -0.0000755400000000, 0.0001951200000000 ] - [ -0.0002301800000000, 0.0000538600000000, -0.0005086800000000 ] - [ -0.0001358700000000, 0.0003054900000000, 0.0005034600000000 ] - [ -0.0002359500000000, -0.0001018500000000, -0.0000824200000000 ] - [ 0.0007604500000000, -0.0012670500000000, -0.0003323600000000 ] - [ -0.0005323200000000, -0.0005099200000000, 0.0001186800000000 ] - [ 0.0002100600000000, 0.0001679000000000, -0.0007580100000000 ] - [ 0.0003799000000000, 0.0000680300000000, 0.0003427100000000 ] - [ 0.0003753700000000, 0.0013047700000000, -0.0002808500000000 ] - [ 0.0001507300000000, -0.0000871300000000, -0.0001441300000000 ] - [ -0.0000926900000000, -0.0001547900000000, -0.0005583000000000 ] - [ -0.0000634900000000, 0.0004446000000000, 0.0011023500000000 ] - [ 0.0003453700000000, -0.0003300500000000, -0.0008745600000000 ] - [ -0.0016198100000000, 0.0019321700000000, -0.0043178200000000 ] - [ 0.0001232600000000, 0.0001642900000000, 0.0005940000000000 ] - [ 0.0029985400000000, -0.0029101900000000, -0.0010482000000000 ] - [ 0.0341738200000000, 0.0686583000000000, -0.0678632300000000 ] - [ -0.0011729600000000, -0.0067935200000000, -0.0115031100000000 ] - [ 0.0002838100000000, -0.0001710200000000, -0.0002612200000000 ] - [ -0.0007245400000000, 0.0000568900000000, -0.0002759800000000 ] - [ 0.0013547100000000, 0.0005728300000000, 0.0025402400000000 ] - [ -0.0021871800000000, -0.0029634300000000, -0.0003376600000000 ] - [ -0.0005118000000000, 0.0007024200000000, -0.0008828900000000 ] - [ 0.0001559100000000, -0.0000409300000000, -0.0000339200000000 ] - [ 0.0001124700000000, -0.0000611500000000, 0.0001100100000000 ] - [ -0.0000270000000000, 0.0000666100000000, 0.0006913000000000 ] - [ 0.0005672700000000, 0.0000478500000000, -0.0007965100000000 ] - [ 0.0000577300000000, -0.0001481500000000, 0.0000926400000000 ] - [ -0.0000341800000000, 0.0001779200000000, 0.0004413600000000 ] - [ 0.0000567300000000, 0.0000283800000000, 0.0003814900000000 ] - [ 0.0001246300000000, -0.0000869400000000, 0.0002544200000000 ] - [ -0.0001378500000000, -0.0001988600000000, 0.0003747500000000 ] - [ 0.0005703900000000, 0.0003999700000000, 0.0035508400000000 ] - [ 0.0006146100000000, 0.0006094800000000, -0.0005405100000000 ] - [ 0.0029751800000000, 0.0010565200000000, 0.0015899900000000 ] - [ -0.0030130700000000, 0.0013323700000000, 0.0017370800000000 ] - [ -0.0012131400000000, 0.0013038800000000, 0.0022470800000000 ] - [ -0.0003899500000000, 0.0005144400000000, 0.0001617700000000 ] - [ -0.0000690800000000, -0.0000569300000000, 0.0001401300000000 ] - [ 0.0001839400000000, -0.0003357600000000, -0.0000806000000000 ] - [ -0.0203809200000000, -0.0173274900000000, 0.0107391000000000 ] - [ -0.0001453500000000, 0.0001214900000000, 0.0002695300000000 ] - [ 0.0192770100000000, 0.0127782800000000, 0.0012369500000000 ] - [ -0.0009570700000000, 0.0004273500000000, 0.0018231700000000 ] - [ 0.0004094300000000, 0.0005404300000000, 0.0006629900000000 ] - [ -0.0002984800000000, 0.0000231900000000, -0.0013696800000000 ] - [ 0.0004606600000000, 0.0001513000000000, 0.0005953100000000 ] - [ -0.0001379000000000, -0.0001294800000000, -0.0000443600000000 ] - [ -0.0010263700000000, -0.0004938600000000, 0.0004552400000000 ] - [ -0.0000806600000000, 0.0000529100000000, -0.0002370000000000 ] - [ 0.0002015600000000, 0.0001487700000000, -0.0004489700000000 ] - [ -0.0005959600000000, 0.0000167800000000, 0.0008134800000000 ] - [ 0.0006854000000000, -0.0007331700000000, 0.0026203200000000 ] - [ 0.0001393500000000, 0.0000277000000000, 0.0008830000000000 ] - [ 0.0027682300000000, -0.0016309300000000, -0.0004968200000000 ] - [ -0.0003053600000000, 0.0002622400000000, -0.0005140400000000 ] - [ 0.0000755800000000, 0.0001247100000000, 0.0001726700000000 ] - [ 0.0008122000000000, -0.0005179200000000, -0.0001634100000000 ] - [ 0.0012042000000000, -0.0008016400000000, 0.0007287600000000 ] - [ 0.0000112000000000, -0.0002317000000000, 0.0014531200000000 ] - [ 0.0000158100000000, -0.0000252700000000, -0.0002343900000000 ] - [ 0.0002166500000000, -0.0002080600000000, -0.0001373600000000 ] - [ -0.0000199900000000, -0.0003528900000000, -0.0004079000000000 ] - [ 0.0001303900000000, 0.0006616400000000, 0.0001632700000000 ] - [ 0.0002350600000000, -0.0000534000000000, 0.0003482300000000 ] - [ 0.0004445800000000, 0.0006356500000000, 0.0001416500000000 ] - [ 0.0001082800000000, 0.0000940900000000, -0.0002400500000000 ] - [ -0.0003754600000000, 0.0003335200000000, 0.0004524400000000 ] - [ -0.0004215400000000, -0.0006125100000000, 0.0014958400000000 ] - [ -0.0001214800000000, -0.0000968700000000, 0.0001595100000000 ] - [ 0.0003134900000000, -0.0002442400000000, -0.0005885600000000 ] - [ -0.0004828900000000, 0.0007280500000000, 0.0008374700000000 ] - [ 0.0000863800000000, 0.0002707200000000, 0.0019489300000000 ] - [ 0.0000486900000000, 0.0000171000000000, 0.0002713200000000 ] - [ 0.0001088900000000, -0.0001510200000000, 0.0002389800000000 ] - [ 0.0021203800000000, 0.0002559400000000, 0.0036482200000000 ] - [ -0.0000021600000000, -0.0000597300000000, -0.0000502300000000 ] - [ -0.0004385700000000, -0.0006369700000000, -0.0004173000000000 ] - [ -0.0003836100000000, -0.0006735400000000, -0.0000426100000000 ] - [ 0.0001401500000000, 0.0003343400000000, -0.0000279700000000 ] - [ 0.0001864000000000, -0.0004442900000000, 0.0000289400000000 ] - [ 0.0000921900000000, 0.0000154200000000, -0.0000433200000000 ] - [ -0.0002582800000000, -0.0002563500000000, 0.0004232100000000 ] - [ -0.0004579600000000, 0.0009260400000000, -0.0006715800000000 ] - [ 0.0002779200000000, 0.0002562000000000, -0.0001885200000000 ] - [ 0.0000513600000000, -0.0001455500000000, 0.0004168100000000 ] - [ -0.0002739500000000, -0.0000787600000000, -0.0004277000000000 ] - [ -0.0000863700000000, 0.0001531300000000, 0.0001627300000000 ] - [ -0.0002172000000000, -0.0005373000000000, 0.0003369900000000 ] - [ -0.0000584200000000, -0.0001051400000000, -0.0003556700000000 ] - [ 0.0001422600000000, 0.0001767900000000, 0.0003210800000000 ] - [ -0.0000348900000000, -0.0000273800000000, -0.0000739600000000 ] - [ -0.0000597200000000, -0.0003920700000000, 0.0000303400000000 ] - [ -0.0002197100000000, 0.0015096100000000, 0.0001184500000000 ] - [ -0.0002250500000000, -0.0003050100000000, -0.0003168700000000 ] - [ -0.0002673800000000, -0.0000994300000000, 0.0004426800000000 ] - [ 0.0002277700000000, 0.0001690700000000, 0.0002382700000000 ] - [ -0.0000507700000000, 0.0000497500000000, 0.0002210700000000 ] - [ -0.0000165600000000, -0.0002035700000000, -0.0002713600000000 ] - [ -0.0005431900000000, 0.0003720300000000, -0.0003716000000000 ] - [ 0.0003224700000000, -0.0003639600000000, 0.0010129400000000 ] - [ 0.0002220600000000, -0.0006567000000000, -0.0001349300000000 ] - [ -0.0001122200000000, 0.0003349500000000, 0.0001790400000000 ] - [ -0.0000608500000000, 0.0002272100000000, 0.0001693400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000512800000000, 0.0001915700000000, 0.0007954500000000 ] - [ -0.0005797400000000, -0.0002933900000000, -0.0009894600000000 ] - [ 0.0007117500000000, -0.0006475100000000, -0.0014099500000000 ] - [ 0.0000784100000000, -0.0000353900000000, 0.0006574800000000 ] - [ -0.0003867400000000, -0.0001702800000000, 0.0015103400000000 ] - [ -0.0052852700000000, -0.0049333100000000, -0.0062982200000000 ] - [ 0.0010473000000000, -0.0003825700000000, -0.0016014300000000 ] - [ 0.0001460500000000, -0.0000067600000000, 0.0007889100000000 ] - [ -0.0027674200000000, 0.0019427200000000, -0.0000975500000000 ] - [ 0.0000412500000000, -0.0000750300000000, 0.0034557200000000 ] - [ 0.0005068100000000, -0.0000591400000000, -0.0009340400000000 ] - [ -0.0004039500000000, 0.0010641800000000, 0.0066499400000000 ] - [ -0.0004809400000000, -0.0001172900000000, -0.0005334800000000 ] - [ -0.0039782400000000, -0.0067785900000000, 0.0066444000000000 ] - [ 0.0003207800000000, -0.0001073200000000, 0.0012132000000000 ] - [ 0.0105643500000000, -0.0044777400000000, 0.0063980500000000 ] - [ 0.0029235100000000, 0.0018993600000000, -0.0003697900000000 ] - [ -0.0011254000000000, -0.0003700500000000, 0.0012818100000000 ] - [ -0.0002365400000000, -0.0000991500000000, 0.0037090200000000 ] - [ -0.0001231900000000, 0.0004555400000000, -0.0015907900000000 ] - [ 0.0011667600000000, -0.0005571900000000, 0.0009963100000000 ] - [ -0.0001574800000000, -0.0000828800000000, 0.0001837700000000 ] - [ 0.0332805500000000, 0.0698925000000000, -0.0660691100000000 ] - [ 0.0001990200000000, -0.0005163300000000, 0.0006435900000000 ] - [ 0.0003302500000000, 0.0002203500000000, 0.0002714800000000 ] - [ -0.0002972200000000, -0.0000527000000000, 0.0005089400000000 ] - [ 0.0000100400000000, -0.0003494100000000, -0.0007648400000000 ] - [ 0.0001087000000000, 0.0000500100000000, 0.0003508600000000 ] - [ -0.0008906600000000, 0.0013288900000000, 0.0006017200000000 ] - [ 0.0006597700000000, 0.0005672800000000, 0.0001507600000000 ] - [ 0.0003168400000000, -0.0001661800000000, 0.0007579400000000 ] - [ -0.0002527100000000, -0.0001174800000000, -0.0006073700000000 ] - [ -0.0003762300000000, -0.0014356200000000, -0.0001912100000000 ] - [ -0.0000222800000000, 0.0000365800000000, 0.0004147200000000 ] - [ -0.0000339800000000, 0.0002082800000000, 0.0002894700000000 ] - [ -0.0004657100000000, -0.0004413500000000, -0.0011032200000000 ] - [ -0.0002185300000000, 0.0003846800000000, 0.0006062000000000 ] - [ 0.0016240800000000, -0.0018105000000000, 0.0038596300000000 ] - [ 0.0004057700000000, -0.0001630600000000, -0.0005945600000000 ] - [ -0.0029850200000000, 0.0027517100000000, 0.0015242500000000 ] - [ -0.0336671100000000, -0.0673398300000000, 0.0664757100000000 ] - [ 0.0012441000000000, 0.0066980400000000, 0.0116867500000000 ] - [ -0.0001675000000000, -0.0000435300000000, 0.0002546500000000 ] - [ 0.0007440200000000, 0.0005193800000000, 0.0001558200000000 ] - [ -0.0011915900000000, -0.0007592000000000, -0.0022872800000000 ] - [ 0.0020728900000000, 0.0032029800000000, 0.0003491600000000 ] - [ 0.0005114000000000, -0.0004678800000000, 0.0005754600000000 ] - [ -0.0001580900000000, 0.0001621300000000, 0.0000359600000000 ] - [ 0.0000045200000000, -0.0001545000000000, -0.0001022700000000 ] - [ -0.0001008400000000, -0.0001827000000000, -0.0008018500000000 ] - [ -0.0004098800000000, -0.0002360400000000, 0.0005495100000000 ] - [ -0.0000579900000000, -0.0000870900000000, -0.0004013200000000 ] - [ 0.0000335700000000, 0.0000568100000000, -0.0001313300000000 ] - [ 0.0000715800000000, 0.0000897800000000, -0.0002703400000000 ] - [ 0.0000031800000000, -0.0000302600000000, -0.0003673600000000 ] - [ 0.0001369500000000, 0.0002267900000000, 0.0000958100000000 ] - [ -0.0005411300000000, -0.0005054100000000, -0.0035352500000000 ] - [ -0.0006178100000000, -0.0008446200000000, 0.0008488100000000 ] - [ -0.0030085100000000, -0.0016286700000000, -0.0014785900000000 ] - [ 0.0030021200000000, -0.0007584000000000, -0.0018680900000000 ] - [ 0.0012301800000000, -0.0018662800000000, -0.0023490000000000 ] - [ 0.0003900500000000, -0.0004870800000000, -0.0006331100000000 ] - [ -0.0000489300000000, -0.0001595600000000, -0.0001336400000000 ] - [ -0.0001842700000000, 0.0003081300000000, -0.0003906600000000 ] - [ 0.0205414400000000, 0.0176705000000000, -0.0105968200000000 ] - [ 0.0000281500000000, 0.0000940200000000, -0.0002777900000000 ] - [ -0.0193307000000000, -0.0128614600000000, -0.0015349200000000 ] - [ 0.0011170200000000, -0.0002352600000000, -0.0020695600000000 ] - [ -0.0004114600000000, -0.0005690500000000, -0.0001933300000000 ] - [ 0.0001706200000000, 0.0000994200000000, 0.0012574400000000 ] - [ -0.0006196800000000, 0.0000395300000000, -0.0008426500000000 ] - [ 0.0001345900000000, 0.0000095900000000, 0.0000422700000000 ] - [ 0.0010042500000000, -0.0000803400000000, -0.0005728300000000 ] - [ 0.0001974400000000, 0.0001631500000000, 0.0002460100000000 ] - [ -0.0003234100000000, -0.0002604800000000, 0.0005613000000000 ] - [ 0.0004360900000000, -0.0002068300000000, -0.0005656200000000 ] - [ -0.0006855700000000, 0.0008584000000000, -0.0026185700000000 ] - [ -0.0002671400000000, 0.0000903400000000, -0.0007695000000000 ] - [ -0.0028830600000000, 0.0014257400000000, 0.0004814600000000 ] - [ 0.0004639600000000, -0.0000695600000000, 0.0007615000000000 ] - [ 0.0000418400000000, 0.0000900600000000, -0.0001790300000000 ] - [ -0.0007979900000000, -0.0000544800000000, 0.0002832600000000 ] - [ -0.0012280700000000, 0.0013838000000000, -0.0006100700000000 ] - [ 0.0000129600000000, 0.0008148800000000, -0.0013387300000000 ] - [ 0.0001124800000000, 0.0001426200000000, 0.0001218900000000 ] - [ -0.0000881200000000, 0.0000887500000000, 0.0002487200000000 ] - [ 0.0001368600000000, 0.0001305000000000, 0.0003962800000000 ] - [ -0.0001126100000000, -0.0000904300000000, -0.0002844300000000 ] - [ -0.0000783400000000, -0.0001379900000000, -0.0001020500000000 ] - [ -0.0005636000000000, -0.0004230000000000, -0.0001362200000000 ] - [ -0.0001057700000000, 0.0001355000000000, -0.0000641800000000 ] - [ 0.0003758700000000, -0.0002146900000000, -0.0004526800000000 ] - [ 0.0005403000000000, 0.0003948200000000, -0.0014835700000000 ] - [ -0.0000084200000000, -0.0000226200000000, -0.0002704500000000 ] - [ -0.0001561500000000, 0.0000515300000000, 0.0003422300000000 ] - [ 0.0004808800000000, -0.0009578500000000, -0.0011446800000000 ] - [ -0.0000855000000000, -0.0000352200000000, -0.0016460600000000 ] - [ 0.0000811400000000, 0.0001002200000000, -0.0001600600000000 ] - [ 0.0000211800000000, 0.0000312100000000, -0.0003512800000000 ] - [ -0.0021426000000000, -0.0002354500000000, -0.0032078100000000 ] - [ 0.0000023500000000, -0.0000610600000000, 0.0000492600000000 ] - [ 0.0004400100000000, 0.0003989900000000, 0.0007278400000000 ] - [ 0.0003628000000000, 0.0000958600000000, 0.0001629300000000 ] - [ -0.0001570900000000, 0.0002377900000000, -0.0000909800000000 ] - [ -0.0001675500000000, -0.0001319400000000, -0.0001493600000000 ] - [ -0.0000911100000000, 0.0000119300000000, -0.0004252400000000 ] - [ 0.0001387200000000, 0.0000410600000000, -0.0004162200000000 ] - [ 0.0004586500000000, -0.0009466200000000, 0.0001917300000000 ] - [ -0.0004364600000000, -0.0000670800000000, 0.0004349500000000 ] - [ -0.0001690100000000, 0.0003628300000000, -0.0004249600000000 ] - [ 0.0001160800000000, -0.0001129500000000, 0.0001816500000000 ] - [ 0.0002435300000000, 0.0000369200000000, -0.0004090700000000 ] - [ 0.0002169600000000, 0.0005058500000000, 0.0001336000000000 ] - [ -0.0000713900000000, 0.0002211400000000, 0.0002449100000000 ] - [ -0.0002994900000000, 0.0000127300000000, -0.0005675300000000 ] - [ 0.0000335200000000, -0.0000952200000000, 0.0000713300000000 ] - [ 0.0000403100000000, -0.0001851400000000, -0.0001492000000000 ] - [ 0.0003395100000000, -0.0013032800000000, -0.0001122100000000 ] - [ 0.0000957400000000, 0.0001855500000000, 0.0004299400000000 ] - [ 0.0001104300000000, -0.0000928800000000, -0.0001964600000000 ] - [ -0.0002278800000000, -0.0000497600000000, -0.0002385600000000 ] - [ -0.0000785200000000, 0.0000685100000000, -0.0001083000000000 ] - [ -0.0000984500000000, -0.0000144900000000, 0.0002609300000000 ] - [ 0.0007030000000000, -0.0001850500000000, 0.0006188600000000 ] - [ -0.0002032800000000, 0.0005830000000000, -0.0010199100000000 ] - [ -0.0001997200000000, 0.0000761300000000, 0.0002526300000000 ] - [ 0.0000934400000000, 0.0002394600000000, -0.0000581800000000 ] - [ 0.0000790900000000, 0.0003474700000000, -0.0000503200000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005441300000000, -0.0001888300000000, 0.0008201200000000 ] - [ 0.0008680300000000, -0.0000977400000000, -0.0005537800000000 ] - [ 0.0129478600000000, 0.0068497200000000, 0.0052106200000000 ] - [ 0.0006302900000000, 0.0004119800000000, 0.0000060000000000 ] - [ -0.0012380700000000, 0.0010118200000000, -0.0004016800000000 ] - [ -0.0021791400000000, 0.0014812800000000, 0.0009135600000000 ] - [ -0.0016129400000000, -0.0013604700000000, -0.0000567700000000 ] - [ -0.0004121400000000, -0.0005475600000000, -0.0004075000000000 ] - [ 0.0016620700000000, 0.0030625400000000, -0.0037787500000000 ] - [ -0.0008033900000000, 0.0002182200000000, 0.0003587300000000 ] - [ 0.1385237100000000, 0.1568097400000000, 0.1059603200000000 ] - [ -0.0032789400000000, 0.0010704400000000, 0.0010401300000000 ] - [ 0.0041376500000000, -0.0010139900000000, 0.0028366400000000 ] - [ -0.0010340500000000, 0.0007941500000000, -0.0004097900000000 ] - [ 0.0036652900000000, 0.0003416400000000, -0.0025967200000000 ] - [ -0.0057794300000000, 0.0046182100000000, 0.0034542600000000 ] - [ -0.0012968600000000, 0.0043559500000000, 0.0004412000000000 ] - [ -0.0084058200000000, -0.0057767700000000, -0.0090786400000000 ] - [ -0.0013477400000000, -0.0001582200000000, -0.0002279600000000 ] - [ -0.0071731900000000, -0.0010004500000000, 0.0136303200000000 ] - [ -0.0001535300000000, -0.0003079600000000, -0.0000963400000000 ] - [ 0.0003912300000000, -0.0000664300000000, -0.0003914500000000 ] - [ -0.0028103500000000, 0.0001921900000000, -0.0012021600000000 ] - [ 0.0008109700000000, -0.0036459700000000, 0.0038473200000000 ] - [ -0.0005332800000000, -0.0004837000000000, 0.0004262600000000 ] - [ 0.0004357100000000, 0.0002095400000000, 0.0000590200000000 ] - [ -0.0017219200000000, -0.0004381300000000, 0.0002507300000000 ] - [ 0.0017332000000000, -0.0006107100000000, 0.0006414000000000 ] - [ -0.0013834700000000, 0.0003530800000000, -0.0005038600000000 ] - [ 0.0010128800000000, 0.0007474300000000, 0.0002643300000000 ] - [ -0.0006600400000000, 0.0000096500000000, 0.0002685900000000 ] - [ 0.0010854300000000, -0.0004648700000000, -0.0003420200000000 ] - [ -0.0009660000000000, 0.0011651200000000, -0.0003218700000000 ] - [ -0.0012155100000000, -0.0005325700000000, 0.0008321000000000 ] - [ 0.0006802200000000, -0.0000074100000000, -0.0003213400000000 ] - [ -0.0023108000000000, -0.0021722600000000, 0.0003097000000000 ] - [ -0.0002614100000000, -0.0002353900000000, -0.0003607900000000 ] - [ -0.0011126200000000, -0.0001450300000000, -0.0001354800000000 ] - [ 0.0024640300000000, -0.0014901600000000, 0.0005128900000000 ] - [ -0.0042677900000000, -0.0016386300000000, -0.0004607000000000 ] - [ 0.0014877600000000, 0.0004289500000000, 0.0001714200000000 ] - [ 0.0011886000000000, -0.0005801600000000, 0.0001936400000000 ] - [ -0.1605943200000000, -0.1913475100000000, -0.1342656900000000 ] - [ -0.0023641000000000, -0.0014370300000000, -0.0002540000000000 ] - [ 0.0006307200000000, -0.0001910100000000, -0.0000233300000000 ] - [ 0.0000962500000000, -0.0000544000000000, 0.0002248700000000 ] - [ 0.0004155400000000, -0.0014713000000000, 0.0046123400000000 ] - [ -0.0003845200000000, 0.0003073600000000, -0.0004415800000000 ] - [ -0.0003473100000000, 0.0000538300000000, -0.0001797900000000 ] - [ -0.0000097300000000, -0.0000793800000000, -0.0001653200000000 ] - [ 0.0071858500000000, 0.0196834000000000, 0.0001747500000000 ] - [ -0.0002125300000000, 0.0001816300000000, -0.0014765200000000 ] - [ -0.0001106700000000, 0.0001773900000000, 0.0001738800000000 ] - [ -0.0011794300000000, -0.0005444100000000, 0.0005317100000000 ] - [ -0.0009788900000000, 0.0005518300000000, 0.0002066000000000 ] - [ -0.0001621300000000, 0.0000863600000000, 0.0003721400000000 ] - [ 0.0024164800000000, -0.0006041400000000, -0.0024075200000000 ] - [ -0.0003534000000000, -0.0014267500000000, 0.0005152800000000 ] - [ 0.0000872300000000, -0.0017036400000000, -0.0004913000000000 ] - [ 0.0005664700000000, -0.0006322200000000, 0.0004252900000000 ] - [ 0.0021759200000000, -0.0014199700000000, 0.0002144400000000 ] - [ -0.0003508600000000, -0.0001932900000000, 0.0012432900000000 ] - [ 0.0001038000000000, 0.0000882300000000, -0.0002841300000000 ] - [ 0.0007446400000000, 0.0042363500000000, -0.0039892200000000 ] - [ 0.0005772100000000, -0.0001223500000000, 0.0001733900000000 ] - [ 0.0000456600000000, 0.0001973000000000, -0.0000206900000000 ] - [ 0.0020758600000000, -0.0013952200000000, 0.0009078800000000 ] - [ 0.0005241200000000, 0.0000082400000000, -0.0003388700000000 ] - [ 0.0002763100000000, -0.0009543000000000, -0.0007776300000000 ] - [ 0.0035319200000000, -0.0000528000000000, -0.0028829400000000 ] - [ -0.0002542500000000, 0.0001641200000000, 0.0004010700000000 ] - [ 0.0142584200000000, 0.0115875800000000, 0.0257254500000000 ] - [ 0.0039020400000000, 0.0025667800000000, 0.0005433800000000 ] - [ -0.0012373800000000, 0.0006431900000000, -0.0002701100000000 ] - [ 0.0020079700000000, 0.0018186900000000, -0.0020709700000000 ] - [ -0.0019445500000000, 0.0021016300000000, 0.0044376500000000 ] - [ 0.0006968500000000, -0.0000136200000000, 0.0005593800000000 ] - [ 0.0000866700000000, -0.0001481400000000, -0.0001451900000000 ] - [ 0.0058189600000000, -0.0021185700000000, -0.0013349900000000 ] - [ -0.0024954900000000, 0.0011371100000000, -0.0039099100000000 ] - [ -0.0002511900000000, 0.0001564300000000, -0.0000154500000000 ] - [ -0.0076773900000000, -0.0114565500000000, -0.0078596300000000 ] - [ 0.0003497900000000, 0.0001621600000000, -0.0000993200000000 ] - [ 0.0008107000000000, 0.0007985000000000, -0.0000468800000000 ] - [ -0.0004348300000000, 0.0005216900000000, -0.0001311000000000 ] - [ -0.0019401600000000, 0.0017786400000000, 0.0003327400000000 ] - [ 0.0006912300000000, 0.0003027600000000, 0.0000594800000000 ] - [ 0.0006035100000000, 0.0006511100000000, 0.0000998000000000 ] - [ -0.0005298200000000, -0.0002547300000000, -0.0002199200000000 ] - [ -0.0003218500000000, -0.0004803700000000, -0.0003138400000000 ] - [ 0.0001954600000000, 0.0004539800000000, -0.0003845300000000 ] - [ 0.0002550800000000, 0.0000795600000000, 0.0000579300000000 ] - [ 0.0010094200000000, -0.0000076800000000, -0.0003079300000000 ] - [ -0.0002755300000000, -0.0004277700000000, 0.0000321600000000 ] - [ 0.0011365300000000, 0.0004748800000000, -0.0008281200000000 ] - [ 0.0007600600000000, 0.0004903000000000, 0.0004897300000000 ] - [ 0.0003341000000000, 0.0001321900000000, 0.0002895600000000 ] - [ 0.0004184200000000, 0.0002721300000000, -0.0000002600000000 ] - [ 0.0004971400000000, -0.0003604900000000, -0.0000382500000000 ] - [ 0.0003848700000000, -0.0000565800000000, -0.0000255800000000 ] - [ -0.0007045400000000, 0.0001738900000000, 0.0003892700000000 ] - [ 0.0004252700000000, -0.0006456000000000, 0.0003153700000000 ] - [ -0.0001872000000000, -0.0004668300000000, 0.0000406900000000 ] - [ -0.0000793400000000, 0.0002225200000000, -0.0001079200000000 ] - [ -0.0015862100000000, 0.0011832600000000, -0.0007714800000000 ] - [ 0.0001459800000000, 0.0001976700000000, -0.0001841900000000 ] - [ 0.0022048100000000, -0.0007910400000000, 0.0023718500000000 ] - [ 0.0009274600000000, 0.0005534200000000, -0.0003001900000000 ] - [ -0.0009723500000000, 0.0001971900000000, 0.0005751600000000 ] - [ 0.0001037900000000, 0.0003391700000000, 0.0000240900000000 ] - [ -0.0010022400000000, 0.0001141700000000, -0.0007281400000000 ] - [ -0.0002714800000000, 0.0001603400000000, 0.0000501500000000 ] - [ 0.0004147000000000, -0.0005041400000000, 0.0001163100000000 ] - [ 0.0001023600000000, 0.0007480100000000, -0.0000937200000000 ] - [ 0.0002213100000000, 0.0001667800000000, 0.0000163900000000 ] - [ 0.0006311800000000, 0.0000760700000000, 0.0001698000000000 ] - [ 0.0011864800000000, 0.0011337400000000, -0.0009058600000000 ] - [ 0.0006813900000000, -0.0002089000000000, -0.0000418400000000 ] - [ 0.0023087100000000, 0.0028364300000000, 0.0005578700000000 ] - [ 0.0005551900000000, -0.0001489800000000, -0.0003650000000000 ] - [ -0.0003741500000000, -0.0000218300000000, -0.0001691000000000 ] - [ -0.0002248100000000, 0.0001728200000000, 0.0000440000000000 ] - [ -0.0002804400000000, 0.0004372400000000, 0.0001338800000000 ] - [ 0.0012283800000000, 0.0002670100000000, 0.0008874300000000 ] - [ 0.0004390300000000, 0.0000455500000000, 0.0001065400000000 ] - [ 0.0009264800000000, -0.0008990300000000, -0.0001200000000000 ] - [ -0.0000759800000000, 0.0004245100000000, 0.0001763300000000 ] - [ -0.0003152800000000, 0.0001571300000000, 0.0002070100000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005466300000000, 0.0002096400000000, -0.0005606900000000 ] - [ -0.0008700700000000, 0.0001007800000000, 0.0007867300000000 ] - [ -0.0132896400000000, -0.0073262400000000, -0.0057817000000000 ] - [ -0.0006334400000000, -0.0004280700000000, -0.0002444200000000 ] - [ 0.0012392900000000, -0.0010043400000000, 0.0006447300000000 ] - [ 0.0021808400000000, -0.0014927100000000, -0.0006690100000000 ] - [ 0.0016168400000000, 0.0013748400000000, -0.0001864700000000 ] - [ 0.0004134600000000, 0.0005407400000000, 0.0001657600000000 ] - [ -0.0016691300000000, -0.0029424900000000, 0.0042735600000000 ] - [ 0.0002699300000000, -0.0002226000000000, -0.0003556900000000 ] - [ -0.1393351000000000, -0.1536685200000000, -0.1039549300000000 ] - [ 0.0031533200000000, -0.0011304500000000, -0.0007759800000000 ] - [ -0.0042774100000000, 0.0010673900000000, -0.0025816400000000 ] - [ 0.0011643400000000, -0.0007486100000000, 0.0006791100000000 ] - [ -0.0031280700000000, -0.0003438600000000, 0.0026050200000000 ] - [ 0.0059067200000000, -0.0047361000000000, -0.0037756300000000 ] - [ 0.0011056900000000, -0.0044132000000000, -0.0009626300000000 ] - [ 0.0085337600000000, 0.0057170400000000, 0.0093787600000000 ] - [ 0.0012208800000000, 0.0002130100000000, -0.0000370200000000 ] - [ 0.0066741100000000, 0.0009756400000000, -0.0136547100000000 ] - [ 0.0002846400000000, 0.0003619600000000, -0.0001701800000000 ] - [ -0.0003929600000000, 0.0002094200000000, -0.0000796400000000 ] - [ 0.0033424400000000, -0.0001985300000000, 0.0012044700000000 ] - [ -0.0008150800000000, 0.0035203000000000, -0.0033865200000000 ] - [ 0.0005343100000000, 0.0006252200000000, 0.0000497500000000 ] - [ -0.0009645900000000, -0.0002087300000000, -0.0000562200000000 ] - [ 0.0015969400000000, 0.0003907400000000, -0.0005244100000000 ] - [ -0.0018622700000000, 0.0005671800000000, -0.0003789900000000 ] - [ 0.0012603200000000, -0.0003002300000000, 0.0007773400000000 ] - [ -0.0008899700000000, -0.0006958200000000, 0.0000091300000000 ] - [ 0.0011888000000000, -0.0000086700000000, -0.0002670100000000 ] - [ -0.0009594200000000, 0.0004188600000000, 0.0000691300000000 ] - [ 0.0009675400000000, -0.0013026700000000, -0.0001554700000000 ] - [ 0.0013421500000000, 0.0004885000000000, -0.0005698900000000 ] - [ -0.0008093500000000, 0.0000622300000000, 0.0000577400000000 ] - [ 0.0017940800000000, 0.0021905300000000, -0.0003130100000000 ] - [ 0.0003888700000000, 0.0002910900000000, 0.0000968500000000 ] - [ 0.0011156100000000, 0.0002785800000000, -0.0003378200000000 ] - [ -0.0019521300000000, 0.0015125000000000, -0.0005194500000000 ] - [ 0.0042738900000000, 0.0015020600000000, 0.0009361300000000 ] - [ -0.0013626700000000, -0.0003100700000000, -0.0002837900000000 ] - [ -0.0010633900000000, 0.0004648200000000, -0.0000823100000000 ] - [ 0.1618090800000000, 0.1881764500000000, 0.1320352700000000 ] - [ 0.0023932000000000, 0.0020230900000000, 0.0001335000000000 ] - [ -0.0004721300000000, 0.0000013100000000, 0.0002729700000000 ] - [ -0.0002128000000000, 0.0002725900000000, -0.0002151300000000 ] - [ -0.0004187100000000, 0.0017204300000000, -0.0049514900000000 ] - [ 0.0003849500000000, -0.0001887100000000, 0.0004436000000000 ] - [ 0.0004628000000000, -0.0002772500000000, 0.0001895200000000 ] - [ -0.0001159800000000, -0.0000355700000000, 0.0000520300000000 ] - [ -0.0070631500000000, -0.0195432700000000, -0.0004187600000000 ] - [ 0.0002139200000000, -0.0004154400000000, 0.0011749600000000 ] - [ 0.0001111500000000, 0.0000531800000000, 0.0001316600000000 ] - [ 0.0013078800000000, 0.0006647600000000, -0.0004262200000000 ] - [ 0.0011050900000000, -0.0006685400000000, -0.0003229500000000 ] - [ 0.0001626000000000, -0.0000626400000000, 0.0000984500000000 ] - [ -0.0024214900000000, 0.0004931100000000, 0.0024202700000000 ] - [ 0.0003757800000000, 0.0011730600000000, -0.0001794600000000 ] - [ -0.0000590500000000, 0.0011598600000000, 0.0006268800000000 ] - [ -0.0005903200000000, 0.0012163400000000, -0.0005461900000000 ] - [ -0.0021614400000000, 0.0008459700000000, -0.0003336300000000 ] - [ 0.0003524800000000, 0.0002224800000000, -0.0017234800000000 ] - [ -0.0002180400000000, -0.0003124600000000, 0.0002931000000000 ] - [ -0.0007471300000000, -0.0042889400000000, 0.0035453100000000 ] - [ -0.0007366000000000, 0.0003175100000000, 0.0000728800000000 ] - [ -0.0001626200000000, 0.0000203800000000, 0.0000101600000000 ] - [ -0.0022355400000000, 0.0012151000000000, -0.0011495800000000 ] - [ -0.0003655200000000, 0.0001844100000000, 0.0000895100000000 ] - [ -0.0002411600000000, 0.0008952100000000, 0.0012330800000000 ] - [ -0.0036497900000000, 0.0001900900000000, 0.0027640600000000 ] - [ 0.0000937600000000, 0.0000275000000000, -0.0006509700000000 ] - [ -0.0141705900000000, -0.0116140300000000, -0.0253835400000000 ] - [ -0.0039249900000000, -0.0031438600000000, -0.0006638000000000 ] - [ 0.0013562800000000, -0.0004279200000000, 0.0002830300000000 ] - [ -0.0021435200000000, -0.0019346800000000, 0.0021922100000000 ] - [ 0.0017792400000000, -0.0022742400000000, -0.0041748600000000 ] - [ -0.0006994300000000, 0.0001334000000000, -0.0005612700000000 ] - [ -0.0002145500000000, 0.0002680500000000, 0.0002560600000000 ] - [ -0.0060148800000000, 0.0019239300000000, 0.0013423500000000 ] - [ 0.0026547900000000, -0.0009456100000000, 0.0041650300000000 ] - [ 0.0003698800000000, 0.0000601400000000, 0.0000071900000000 ] - [ 0.0077664400000000, 0.0106892700000000, 0.0079024800000000 ] - [ -0.0003720500000000, 0.0004166500000000, 0.0002189000000000 ] - [ -0.0007937900000000, -0.0002215900000000, 0.0001643000000000 ] - [ 0.0005633900000000, -0.0004156400000000, 0.0000211500000000 ] - [ 0.0020817900000000, -0.0019155900000000, -0.0002233200000000 ] - [ -0.0005767200000000, -0.0005223000000000, -0.0000659300000000 ] - [ -0.0005879900000000, -0.0000770800000000, -0.0002210100000000 ] - [ 0.0006870900000000, 0.0000615400000000, 0.0004670800000000 ] - [ 0.0002054900000000, 0.0006979800000000, 0.0003207600000000 ] - [ -0.0001968000000000, -0.0002215800000000, 0.0000767400000000 ] - [ -0.0002558000000000, 0.0000393800000000, -0.0000600100000000 ] - [ -0.0008942600000000, -0.0002069800000000, 0.0003176100000000 ] - [ 0.0001462200000000, 0.0003112100000000, -0.0001437700000000 ] - [ -0.0009851100000000, -0.0006714600000000, 0.0005871700000000 ] - [ -0.0007621300000000, -0.0007261200000000, -0.0008000200000000 ] - [ -0.0003359000000000, 0.0001034400000000, 0.0000183200000000 ] - [ -0.0002915200000000, -0.0001568800000000, 0.0001108500000000 ] - [ -0.0003704300000000, 0.0002445800000000, -0.0000744200000000 ] - [ -0.0003865500000000, 0.0000853000000000, 0.0004938200000000 ] - [ 0.0007038400000000, -0.0002965800000000, -0.0003861500000000 ] - [ -0.0004267900000000, 0.0004108400000000, -0.0000034800000000 ] - [ 0.0001675700000000, -0.0001101400000000, 0.0000809100000000 ] - [ 0.0000612500000000, 0.0003525500000000, -0.0000118100000000 ] - [ 0.0016119400000000, -0.0017677500000000, 0.0006561900000000 ] - [ -0.0001470000000000, -0.0001737200000000, -0.0002880500000000 ] - [ -0.0023142000000000, 0.0005724000000000, -0.0023587100000000 ] - [ -0.0009298600000000, -0.0005812200000000, -0.0001690100000000 ] - [ 0.0008204800000000, -0.0000081500000000, -0.0003321100000000 ] - [ -0.0002232600000000, -0.0001245000000000, -0.0000326400000000 ] - [ 0.0008510900000000, -0.0003105100000000, 0.0004885600000000 ] - [ 0.0004303100000000, 0.0000307100000000, -0.0002990400000000 ] - [ -0.0004164400000000, 0.0004789600000000, 0.0003557600000000 ] - [ -0.0002302000000000, -0.0006406500000000, -0.0000153300000000 ] - [ -0.0003806600000000, 0.0000244600000000, -0.0002650900000000 ] - [ -0.0006311600000000, -0.0001983700000000, -0.0001665200000000 ] - [ -0.0012107600000000, -0.0017183200000000, 0.0007926200000000 ] - [ -0.0005670100000000, 0.0004259100000000, 0.0000498600000000 ] - [ -0.0024534700000000, -0.0029713200000000, -0.0004478900000000 ] - [ -0.0007135800000000, -0.0000453100000000, 0.0006131000000000 ] - [ 0.0003741100000000, 0.0001409500000000, 0.0001666800000000 ] - [ 0.0000957300000000, -0.0000570200000000, 0.0000679900000000 ] - [ 0.0001632900000000, -0.0006567000000000, -0.0001410000000000 ] - [ -0.0010772000000000, -0.0000774000000000, -0.0006442700000000 ] - [ -0.0003226100000000, 0.0001701700000000, -0.0001144700000000 ] - [ -0.0009104300000000, 0.0003231200000000, 0.0002403500000000 ] - [ 0.0000587400000000, 0.0001492000000000, -0.0000576000000000 ] - [ 0.0003339900000000, 0.0004178800000000, -0.0000902800000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002608100000000, -0.0015579000000000, -0.0013656500000000 ] - [ 0.0004331800000000, -0.0025272400000000, 0.0011672800000000 ] - [ 0.0061838600000000, 0.0077185100000000, 0.0034928600000000 ] - [ 0.0001391100000000, 0.0012117200000000, 0.0001962100000000 ] - [ -0.0002423700000000, 0.0008439600000000, 0.0000979000000000 ] - [ -0.0002025600000000, 0.0016368300000000, 0.0002221600000000 ] - [ -0.0012522300000000, -0.0018785800000000, -0.0002893400000000 ] - [ -0.0001586500000000, -0.0007210700000000, -0.0002960300000000 ] - [ 0.0009541600000000, 0.0028861800000000, -0.0025154400000000 ] - [ -0.0000996700000000, 0.0006206300000000, -0.0004270900000000 ] - [ 0.1605707700000000, 0.3384570400000000, 0.2046359300000000 ] - [ -0.0004832100000000, 0.0007550400000000, -0.0000790800000000 ] - [ 0.0022391800000000, -0.0001516300000000, 0.0035608700000000 ] - [ -0.0004193000000000, 0.0008407700000000, 0.0006469400000000 ] - [ 0.0006675800000000, 0.0007894400000000, -0.0018006000000000 ] - [ 0.0010522500000000, 0.0050963600000000, 0.0033839400000000 ] - [ 0.0168514800000000, -0.0084977300000000, 0.0017999200000000 ] - [ -0.0024357000000000, -0.0000772000000000, -0.0028592800000000 ] - [ -0.0003417600000000, -0.0001300400000000, -0.0002384100000000 ] - [ -0.0118201500000000, 0.0075157700000000, 0.0173245700000000 ] - [ -0.0005060300000000, 0.0000190200000000, 0.0002680300000000 ] - [ -0.0001079100000000, -0.0009212200000000, -0.0005683400000000 ] - [ -0.0004521300000000, 0.0006336900000000, 0.0002615800000000 ] - [ -0.0004956000000000, -0.0056311900000000, 0.0057693900000000 ] - [ 0.0001938500000000, -0.0009972100000000, 0.0003868000000000 ] - [ 0.0004461800000000, -0.0002709100000000, 0.0002791700000000 ] - [ -0.0008406800000000, -0.0010600200000000, 0.0000429200000000 ] - [ 0.0011156200000000, -0.0024851900000000, 0.0016502800000000 ] - [ -0.0008967200000000, 0.0002834600000000, -0.0005237800000000 ] - [ 0.0012649900000000, -0.0000463400000000, -0.0013085100000000 ] - [ -0.0002785900000000, -0.0001933400000000, 0.0002193300000000 ] - [ 0.0016434300000000, -0.0026542600000000, 0.0007451100000000 ] - [ 0.0004310900000000, 0.0002616300000000, 0.0001464100000000 ] - [ -0.0011356100000000, -0.0018708200000000, 0.0014703900000000 ] - [ -0.0000777200000000, -0.0003674100000000, -0.0007579800000000 ] - [ -0.0020845800000000, -0.0027100400000000, 0.0003587100000000 ] - [ -0.0001001200000000, -0.0002347900000000, -0.0004118800000000 ] - [ -0.0005982700000000, 0.0006463800000000, -0.0001640500000000 ] - [ 0.0029884600000000, -0.0055987900000000, 0.0001721900000000 ] - [ -0.0017821400000000, -0.0006367800000000, -0.0004787700000000 ] - [ 0.0003512700000000, -0.0002601800000000, -0.0001186400000000 ] - [ 0.0005219100000000, -0.0002686100000000, 0.0000005200000000 ] - [ -0.1940221300000000, -0.3739285600000000, -0.2333133600000000 ] - [ -0.0018227600000000, -0.0013339900000000, -0.0003543200000000 ] - [ 0.0001164300000000, -0.0003095400000000, 0.0002475600000000 ] - [ -0.0002204500000000, -0.0000365300000000, -0.0003390600000000 ] - [ 0.0003570800000000, -0.0024015300000000, 0.0026100300000000 ] - [ 0.0001362500000000, 0.0001634100000000, -0.0007846400000000 ] - [ 0.0002241500000000, 0.0010737700000000, -0.0004278800000000 ] - [ -0.0002958900000000, -0.0002672500000000, 0.0001987800000000 ] - [ 0.0241997900000000, 0.0137750600000000, -0.0014080100000000 ] - [ 0.0000760600000000, 0.0001948800000000, -0.0021525100000000 ] - [ -0.0000015100000000, 0.0006017000000000, 0.0004787900000000 ] - [ -0.0003675600000000, -0.0007961000000000, 0.0005542200000000 ] - [ -0.0000033100000000, -0.0000849600000000, 0.0004154700000000 ] - [ -0.0000281800000000, 0.0004888000000000, 0.0000756900000000 ] - [ 0.0001029900000000, -0.0008491300000000, -0.0005625800000000 ] - [ -0.0023685700000000, 0.0022781500000000, -0.0017493300000000 ] - [ -0.0044049700000000, -0.0032531500000000, -0.0011064400000000 ] - [ 0.0006437100000000, -0.0007471700000000, 0.0002228700000000 ] - [ 0.0006460700000000, -0.0007253300000000, 0.0001212200000000 ] - [ -0.0001615700000000, -0.0004348400000000, 0.0005158300000000 ] - [ -0.0002585900000000, 0.0009720300000000, -0.0004262700000000 ] - [ 0.0033287500000000, 0.0053425800000000, -0.0055366900000000 ] - [ 0.0002551800000000, -0.0001257400000000, -0.0001562900000000 ] - [ 0.0000306000000000, 0.0001173100000000, -0.0000254500000000 ] - [ -0.0000543000000000, -0.0009702800000000, -0.0005962700000000 ] - [ 0.0000404700000000, 0.0000106100000000, 0.0000023200000000 ] - [ -0.0029283800000000, 0.0031219800000000, 0.0021561100000000 ] - [ 0.0022779900000000, -0.0044548600000000, -0.0015812200000000 ] - [ 0.0000722800000000, 0.0000038500000000, 0.0001384700000000 ] - [ 0.0004314200000000, -0.0040274100000000, 0.0009348500000000 ] - [ 0.0007340500000000, -0.0002678100000000, 0.0007038800000000 ] - [ -0.0004781800000000, 0.0004444500000000, -0.0009959100000000 ] - [ 0.0030113900000000, 0.0009223200000000, -0.0030382000000000 ] - [ 0.0000403200000000, -0.0006038100000000, 0.0008012800000000 ] - [ 0.0001920600000000, 0.0000081400000000, 0.0000699200000000 ] - [ 0.0000219600000000, -0.0004172800000000, 0.0002033200000000 ] - [ 0.0019682400000000, -0.0030094200000000, -0.0014427600000000 ] - [ -0.0013928300000000, -0.0001056500000000, -0.0038154300000000 ] - [ 0.0000101500000000, 0.0000776500000000, 0.0000495700000000 ] - [ -0.0040582200000000, 0.0158113800000000, 0.0144528800000000 ] - [ 0.0004354200000000, -0.0000528600000000, -0.0000792400000000 ] - [ 0.0002130600000000, 0.0003283100000000, 0.0000216100000000 ] - [ 0.0002313500000000, 0.0024307700000000, -0.0002959700000000 ] - [ -0.0014713000000000, 0.0047964900000000, 0.0014555100000000 ] - [ 0.0004698000000000, 0.0004990600000000, 0.0001367100000000 ] - [ 0.0003394300000000, 0.0005766800000000, 0.0000591700000000 ] - [ -0.0003881300000000, 0.0002356400000000, -0.0004255900000000 ] - [ -0.0006456400000000, 0.0000098000000000, 0.0003372100000000 ] - [ 0.0000217100000000, 0.0006575100000000, -0.0004357300000000 ] - [ 0.0000859500000000, 0.0000844600000000, 0.0001729900000000 ] - [ 0.0001537500000000, -0.0004047700000000, 0.0000691000000000 ] - [ -0.0002861400000000, -0.0002061000000000, -0.0000689900000000 ] - [ 0.0008996600000000, 0.0005819400000000, -0.0007051300000000 ] - [ 0.0002876000000000, 0.0002193300000000, 0.0002652900000000 ] - [ 0.0001346800000000, -0.0001153100000000, 0.0001044500000000 ] - [ 0.0002849500000000, 0.0003341300000000, 0.0000076000000000 ] - [ 0.0002609900000000, -0.0001898500000000, -0.0000727500000000 ] - [ 0.0001402900000000, -0.0003316600000000, 0.0002616900000000 ] - [ -0.0003146500000000, 0.0007032400000000, -0.0002538100000000 ] - [ -0.0002173500000000, -0.0003014800000000, 0.0001290500000000 ] - [ -0.0004665700000000, -0.0001206500000000, -0.0000679000000000 ] - [ -0.0006154400000000, 0.0008246600000000, 0.0002422900000000 ] - [ -0.0015199700000000, 0.0018979000000000, -0.0012790700000000 ] - [ 0.0000035900000000, 0.0003734300000000, -0.0000775500000000 ] - [ 0.0006132200000000, -0.0008532800000000, 0.0006805800000000 ] - [ 0.0005194500000000, 0.0003012100000000, -0.0000242000000000 ] - [ -0.0014364900000000, 0.0006035500000000, 0.0011355600000000 ] - [ 0.0001750700000000, 0.0003352000000000, -0.0000849800000000 ] - [ -0.0014370500000000, 0.0015179500000000, -0.0010281000000000 ] - [ -0.0001218600000000, 0.0002535900000000, 0.0000511500000000 ] - [ -0.0000654700000000, -0.0002969600000000, -0.0000818600000000 ] - [ -0.0001120100000000, 0.0013505900000000, -0.0001482300000000 ] - [ 0.0000886700000000, 0.0001958800000000, -0.0000208300000000 ] - [ 0.0003876400000000, 0.0003870500000000, -0.0000162100000000 ] - [ 0.0020791800000000, 0.0023399100000000, -0.0013647300000000 ] - [ 0.0003738900000000, -0.0001221900000000, 0.0000450600000000 ] - [ 0.0024701200000000, 0.0029677900000000, 0.0005825000000000 ] - [ 0.0003710300000000, 0.0001203900000000, -0.0003649400000000 ] - [ 0.0000256800000000, 0.0001409300000000, 0.0004765400000000 ] - [ -0.0003166700000000, 0.0004170600000000, 0.0000038700000000 ] - [ -0.0006037700000000, 0.0011594700000000, 0.0001578800000000 ] - [ 0.0010233800000000, 0.0004148400000000, 0.0007657700000000 ] - [ 0.0001179800000000, 0.0001949800000000, 0.0000459600000000 ] - [ 0.0001395600000000, -0.0002111000000000, -0.0000327700000000 ] - [ -0.0001300600000000, 0.0005703200000000, 0.0002072300000000 ] - [ 0.0002540300000000, 0.0006565100000000, 0.0002768400000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002635900000000, 0.0015710200000000, 0.0016062200000000 ] - [ -0.0004324100000000, 0.0025211200000000, -0.0009224500000000 ] - [ -0.0065797300000000, -0.0078697400000000, -0.0039949000000000 ] - [ -0.0001438500000000, -0.0012259400000000, -0.0004338500000000 ] - [ 0.0002526300000000, -0.0008429300000000, 0.0001502000000000 ] - [ 0.0002052800000000, -0.0016500900000000, 0.0000166100000000 ] - [ 0.0012490000000000, 0.0018888800000000, 0.0000431000000000 ] - [ 0.0001603600000000, 0.0007144300000000, 0.0000575000000000 ] - [ -0.0009579400000000, -0.0027561800000000, 0.0030066200000000 ] - [ -0.0004283600000000, -0.0006195800000000, 0.0004305000000000 ] - [ -0.1520275700000000, -0.3274603700000000, -0.1937207300000000 ] - [ 0.0003661300000000, -0.0008091900000000, 0.0003474200000000 ] - [ -0.0023736900000000, 0.0002077300000000, -0.0032954000000000 ] - [ 0.0005515000000000, -0.0007899500000000, -0.0003790900000000 ] - [ -0.0001630600000000, -0.0007870000000000, 0.0018305400000000 ] - [ -0.0009313800000000, -0.0051444600000000, -0.0036536700000000 ] - [ -0.0168010700000000, 0.0083291200000000, -0.0022617800000000 ] - [ 0.0026555800000000, 0.0000940600000000, 0.0032224100000000 ] - [ 0.0002179000000000, 0.0001848700000000, -0.0000265200000000 ] - [ 0.0112486400000000, -0.0074320900000000, -0.0172258200000000 ] - [ 0.0006362700000000, 0.0000404800000000, -0.0005237800000000 ] - [ 0.0001072000000000, 0.0010603900000000, 0.0000972000000000 ] - [ 0.0009834400000000, -0.0006321900000000, -0.0002649400000000 ] - [ 0.0004911300000000, 0.0055043500000000, -0.0053152300000000 ] - [ -0.0001933800000000, 0.0011376500000000, 0.0000911000000000 ] - [ -0.0009797500000000, 0.0002679800000000, -0.0002784600000000 ] - [ 0.0007208200000000, 0.0010100100000000, -0.0003165600000000 ] - [ -0.0012493800000000, 0.0024339000000000, -0.0013909800000000 ] - [ 0.0007751100000000, -0.0002329700000000, 0.0007980500000000 ] - [ -0.0011435200000000, 0.0000969300000000, 0.0015848100000000 ] - [ 0.0008122200000000, 0.0001925300000000, -0.0002202200000000 ] - [ -0.0015237000000000, 0.0026041000000000, -0.0010218800000000 ] - [ -0.0004297800000000, -0.0004089500000000, -0.0006270200000000 ] - [ 0.0012691600000000, 0.0018203400000000, -0.0012081200000000 ] - [ -0.0000515500000000, 0.0004212600000000, 0.0004968600000000 ] - [ 0.0015715000000000, 0.0027266000000000, -0.0003621800000000 ] - [ 0.0002292100000000, 0.0002894600000000, 0.0001488100000000 ] - [ 0.0006013300000000, -0.0005064100000000, -0.0003053100000000 ] - [ -0.0024776200000000, 0.0056184300000000, -0.0001755700000000 ] - [ 0.0018106300000000, 0.0005214300000000, 0.0009508700000000 ] - [ -0.0002237400000000, 0.0003744000000000, 0.0000076700000000 ] - [ -0.0003928900000000, 0.0001528500000000, 0.0001115500000000 ] - [ 0.1856337600000000, 0.3623843800000000, 0.2221150200000000 ] - [ 0.0018461000000000, 0.0019155400000000, 0.0002324800000000 ] - [ 0.0000381600000000, 0.0001163000000000, -0.0000029300000000 ] - [ 0.0001024400000000, 0.0002554700000000, 0.0003464800000000 ] - [ -0.0003572100000000, 0.0026551000000000, -0.0029304100000000 ] - [ -0.0001328800000000, -0.0000447300000000, 0.0007809200000000 ] - [ -0.0001059700000000, -0.0012899700000000, 0.0004377400000000 ] - [ 0.0001662500000000, 0.0001516100000000, -0.0003102000000000 ] - [ -0.0235238700000000, -0.0136203800000000, 0.0011589700000000 ] - [ -0.0000740100000000, -0.0004295000000000, 0.0018520400000000 ] - [ 0.0000016800000000, -0.0003646200000000, -0.0001696300000000 ] - [ 0.0005044800000000, 0.0009125600000000, -0.0004518000000000 ] - [ 0.0001396500000000, -0.0000365200000000, -0.0005317300000000 ] - [ 0.0000280100000000, -0.0004578500000000, 0.0003897000000000 ] - [ -0.0001073200000000, 0.0007300900000000, 0.0005659600000000 ] - [ 0.0023633700000000, -0.0025115000000000, 0.0020548900000000 ] - [ 0.0043815700000000, 0.0026728500000000, 0.0012274000000000 ] - [ -0.0006661100000000, 0.0013291500000000, -0.0003433300000000 ] - [ -0.0006377200000000, 0.0001514300000000, -0.0002424800000000 ] - [ 0.0001625800000000, 0.0004628400000000, -0.0009910600000000 ] - [ 0.0001408200000000, -0.0011905300000000, 0.0004356700000000 ] - [ -0.0033668100000000, -0.0054132300000000, 0.0051162700000000 ] - [ -0.0004146700000000, 0.0003188100000000, 0.0004046700000000 ] - [ -0.0001477600000000, 0.0001000300000000, 0.0000157000000000 ] - [ -0.0001042100000000, 0.0007778300000000, 0.0003507900000000 ] - [ 0.0001170800000000, 0.0001819400000000, -0.0002508000000000 ] - [ 0.0029217500000000, -0.0031329400000000, -0.0016771000000000 ] - [ -0.0024083800000000, 0.0045379800000000, 0.0014738600000000 ] - [ -0.0002331600000000, 0.0001859100000000, -0.0003963200000000 ] - [ -0.0006660900000000, 0.0037460300000000, -0.0012073900000000 ] - [ -0.0008002000000000, -0.0003508600000000, -0.0008188800000000 ] - [ 0.0005961500000000, -0.0002280500000000, 0.0010035000000000 ] - [ -0.0031223700000000, -0.0010304300000000, 0.0031285700000000 ] - [ -0.0001824000000000, 0.0003869400000000, -0.0005981300000000 ] - [ -0.0001948200000000, 0.0001119100000000, -0.0000720300000000 ] - [ -0.0001510100000000, 0.0005323600000000, -0.0000926800000000 ] - [ -0.0020775600000000, 0.0027996800000000, 0.0014395400000000 ] - [ 0.0015460300000000, 0.0002890900000000, 0.0040548900000000 ] - [ 0.0001081300000000, 0.0001394200000000, -0.0000580100000000 ] - [ 0.0040432100000000, -0.0161775000000000, -0.0139528000000000 ] - [ -0.0004548800000000, 0.0006301300000000, 0.0001966600000000 ] - [ -0.0001969900000000, 0.0002471300000000, 0.0000957400000000 ] - [ -0.0001008200000000, -0.0023203700000000, 0.0001853100000000 ] - [ 0.0016117700000000, -0.0049429000000000, -0.0013555600000000 ] - [ -0.0003536000000000, -0.0007153600000000, -0.0001425200000000 ] - [ -0.0003223300000000, 0.0000001700000000, -0.0001805100000000 ] - [ 0.0005482100000000, -0.0004262400000000, 0.0006750400000000 ] - [ 0.0005304800000000, 0.0002080800000000, -0.0003306100000000 ] - [ -0.0000214600000000, -0.0004193800000000, 0.0001252400000000 ] - [ -0.0000858500000000, 0.0000328300000000, -0.0001750500000000 ] - [ -0.0000406700000000, 0.0001855200000000, -0.0000605600000000 ] - [ 0.0001579700000000, 0.0000925400000000, -0.0000428200000000 ] - [ -0.0007497200000000, -0.0007779000000000, 0.0004654100000000 ] - [ -0.0002927100000000, -0.0004610900000000, -0.0005797000000000 ] - [ -0.0001362200000000, 0.0003490900000000, 0.0002000900000000 ] - [ -0.0001569000000000, -0.0002173000000000, 0.0001028300000000 ] - [ -0.0001342500000000, 0.0000761900000000, -0.0000398500000000 ] - [ -0.0001406800000000, 0.0003591400000000, 0.0002057100000000 ] - [ 0.0003153400000000, -0.0008196100000000, 0.0002566900000000 ] - [ 0.0002169100000000, 0.0000663900000000, 0.0001833700000000 ] - [ 0.0004520100000000, -0.0004518400000000, 0.0001907300000000 ] - [ 0.0005985000000000, -0.0002478300000000, -0.0003623300000000 ] - [ 0.0015441900000000, -0.0024796300000000, 0.0011642300000000 ] - [ -0.0000034400000000, -0.0003441700000000, -0.0003938100000000 ] - [ -0.0007545600000000, 0.0006403600000000, -0.0006991100000000 ] - [ -0.0005223700000000, -0.0003345700000000, -0.0004375700000000 ] - [ 0.0012873800000000, -0.0004107600000000, -0.0008953700000000 ] - [ -0.0002929300000000, -0.0001175100000000, 0.0000739300000000 ] - [ 0.0012874100000000, -0.0017143100000000, 0.0007885600000000 ] - [ 0.0002815300000000, -0.0000602000000000, -0.0003002800000000 ] - [ 0.0000634400000000, 0.0002726200000000, 0.0005544600000000 ] - [ -0.0000194100000000, -0.0012387100000000, 0.0000385700000000 ] - [ -0.0002476900000000, -0.0000023900000000, -0.0002275200000000 ] - [ -0.0003900800000000, -0.0005046900000000, 0.0000166500000000 ] - [ -0.0021063800000000, -0.0029273900000000, 0.0012527000000000 ] - [ -0.0002582700000000, 0.0003393700000000, -0.0000372100000000 ] - [ -0.0026206700000000, -0.0031084000000000, -0.0004743100000000 ] - [ -0.0005314800000000, -0.0003120300000000, 0.0006144200000000 ] - [ -0.0000263500000000, -0.0000234700000000, -0.0004797000000000 ] - [ 0.0001878200000000, -0.0002985900000000, 0.0001084200000000 ] - [ 0.0004885600000000, -0.0013750400000000, -0.0001645100000000 ] - [ -0.0008745200000000, -0.0002232700000000, -0.0005253800000000 ] - [ -0.0000017400000000, 0.0000246800000000, -0.0000543600000000 ] - [ -0.0001250800000000, -0.0003615200000000, 0.0001529200000000 ] - [ 0.0001113000000000, 0.0000073200000000, -0.0000890400000000 ] - [ -0.0002346000000000, -0.0000779800000000, -0.0001609700000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003488300000000, -0.0010119700000000, -0.0013007600000000 ] - [ -0.0004084400000000, -0.0004031800000000, 0.0011581900000000 ] - [ 0.0042454300000000, 0.0029099300000000, 0.0058625200000000 ] - [ 0.0005470300000000, 0.0004595200000000, -0.0017960800000000 ] - [ -0.0009921100000000, 0.0010325500000000, -0.0006275700000000 ] - [ 0.0008132500000000, -0.0003084900000000, 0.0002730500000000 ] - [ 0.0003237000000000, 0.0000896600000000, 0.0006276300000000 ] - [ -0.0001238900000000, -0.0003518400000000, -0.0007563100000000 ] - [ -0.0006225400000000, 0.0027004100000000, -0.0056534500000000 ] - [ 0.0001763600000000, 0.0002437700000000, -0.0010594700000000 ] - [ 0.1102585200000000, 0.2024474000000000, 0.1921387500000000 ] - [ -0.0007809500000000, 0.0003724000000000, 0.0000587200000000 ] - [ 0.0001525600000000, 0.0035039700000000, -0.0029906400000000 ] - [ -0.0016431600000000, 0.0013071000000000, 0.0004559100000000 ] - [ 0.0014292500000000, 0.0000196900000000, -0.0047904300000000 ] - [ 0.0011082100000000, 0.0028343700000000, 0.0037415500000000 ] - [ 0.0141870200000000, -0.0072007600000000, 0.0051670200000000 ] - [ -0.0092428800000000, -0.0062753400000000, -0.0098382600000000 ] - [ -0.0003851900000000, -0.0001901900000000, -0.0011948700000000 ] - [ 0.0037590300000000, 0.0035622900000000, 0.0013799400000000 ] - [ 0.0002795300000000, -0.0009454500000000, -0.0029596200000000 ] - [ -0.0000862900000000, -0.0001956300000000, -0.0011472900000000 ] - [ 0.0001960100000000, 0.0004246400000000, 0.0010347500000000 ] - [ 0.0003635500000000, 0.0002648600000000, 0.0007005900000000 ] - [ 0.0002433700000000, -0.0004030500000000, -0.0000654700000000 ] - [ 0.0000224900000000, 0.0002983600000000, -0.0007077400000000 ] - [ -0.0003021200000000, -0.0005569700000000, 0.0007443100000000 ] - [ -0.0004053100000000, -0.0003492300000000, 0.0007723900000000 ] - [ -0.0003870600000000, 0.0000603100000000, -0.0004102500000000 ] - [ 0.0005510300000000, -0.0004614900000000, -0.0010481200000000 ] - [ 0.0000209700000000, 0.0000882900000000, -0.0004714700000000 ] - [ 0.0004392500000000, -0.0006907300000000, 0.0013013400000000 ] - [ -0.0001096700000000, 0.0005708200000000, 0.0008149000000000 ] - [ 0.0005023300000000, -0.0004971700000000, 0.0005428200000000 ] - [ -0.0000809900000000, -0.0003922600000000, -0.0014664000000000 ] - [ -0.0014988500000000, -0.0016038400000000, 0.0008470500000000 ] - [ -0.0001100900000000, -0.0002930600000000, -0.0009268600000000 ] - [ 0.0001062600000000, 0.0000783100000000, -0.0014804800000000 ] - [ 0.0021942300000000, -0.0026839800000000, 0.0011756600000000 ] - [ -0.0030238700000000, -0.0023771200000000, 0.0006078500000000 ] - [ -0.0000687100000000, -0.0001272500000000, -0.0003197600000000 ] - [ 0.0000754400000000, -0.0001823500000000, -0.0001819100000000 ] - [ -0.1350767800000000, -0.2312952800000000, -0.2122802800000000 ] - [ -0.0005443400000000, -0.0007698900000000, 0.0008883200000000 ] - [ 0.0002399700000000, -0.0001471900000000, 0.0003868600000000 ] - [ 0.0001569800000000, -0.0002288900000000, -0.0002308900000000 ] - [ 0.0028192100000000, -0.0011355300000000, 0.0056978500000000 ] - [ -0.0010843000000000, -0.0002282000000000, 0.0020204500000000 ] - [ 0.0002479800000000, 0.0003182500000000, -0.0000731300000000 ] - [ -0.0003435300000000, -0.0002089100000000, 0.0003608300000000 ] - [ -0.0057664200000000, -0.0078914400000000, -0.0089981300000000 ] - [ -0.0001963900000000, -0.0003378600000000, -0.0003901300000000 ] - [ -0.0000048900000000, 0.0004358300000000, 0.0007556100000000 ] - [ -0.0005373200000000, -0.0002148000000000, 0.0015533100000000 ] - [ -0.0003252600000000, 0.0004118900000000, 0.0009569600000000 ] - [ 0.0000616900000000, -0.0000339200000000, 0.0005292400000000 ] - [ 0.0002819500000000, -0.0005294000000000, -0.0008210300000000 ] - [ -0.0013447400000000, 0.0013794300000000, -0.0032321700000000 ] - [ -0.0033600500000000, -0.0020571700000000, -0.0013176500000000 ] - [ 0.0015723500000000, -0.0014409400000000, 0.0004697700000000 ] - [ 0.0009855800000000, -0.0005838600000000, -0.0000243000000000 ] - [ -0.0000573300000000, 0.0002011400000000, 0.0023308300000000 ] - [ -0.0003518700000000, 0.0003162200000000, -0.0000238800000000 ] - [ -0.0009534500000000, -0.0011007300000000, -0.0017646700000000 ] - [ 0.0004599600000000, -0.0000664600000000, -0.0003124700000000 ] - [ -0.0000484500000000, 0.0001342100000000, 0.0003031600000000 ] - [ -0.0005405300000000, -0.0004204400000000, -0.0011314700000000 ] - [ -0.0002372100000000, 0.0001499300000000, 0.0005066600000000 ] - [ -0.0027041800000000, 0.0025061000000000, 0.0012541400000000 ] - [ -0.0019156100000000, -0.0006384900000000, -0.0005403900000000 ] - [ 0.0008159400000000, 0.0005135800000000, 0.0018746700000000 ] - [ 0.0238739300000000, 0.0134927800000000, 0.0212327900000000 ] - [ 0.0048647100000000, 0.0036821500000000, -0.0003666300000000 ] - [ 0.0003416500000000, -0.0008864900000000, 0.0001419400000000 ] - [ -0.0006483900000000, -0.0010711400000000, -0.0002687700000000 ] - [ -0.0010561500000000, 0.0013905600000000, 0.0040214100000000 ] - [ 0.0006595100000000, -0.0000660700000000, 0.0006134700000000 ] - [ -0.0002161000000000, -0.0000527900000000, 0.0004816200000000 ] - [ 0.0012786000000000, -0.0015532800000000, -0.0019499300000000 ] - [ -0.0011301700000000, -0.0022580100000000, 0.0011337000000000 ] - [ 0.0000528300000000, 0.0000589400000000, 0.0004682300000000 ] - [ -0.0060574900000000, 0.0231831500000000, 0.0025476500000000 ] - [ -0.0000475900000000, 0.0002976000000000, 0.0006711600000000 ] - [ 0.0000429800000000, 0.0003021000000000, 0.0003526400000000 ] - [ 0.0000156800000000, 0.0010868800000000, -0.0004635000000000 ] - [ -0.0009691100000000, 0.0029417700000000, 0.0001732600000000 ] - [ 0.0001247100000000, 0.0000244600000000, -0.0002363300000000 ] - [ 0.0001156400000000, 0.0004120500000000, 0.0001076100000000 ] - [ 0.0001939300000000, -0.0001334500000000, 0.0002208000000000 ] - [ -0.0003793200000000, 0.0004488800000000, 0.0003041300000000 ] - [ -0.0000670900000000, 0.0002176900000000, -0.0001423200000000 ] - [ -0.0000855900000000, 0.0001378500000000, 0.0003621700000000 ] - [ 0.0003764800000000, -0.0001781500000000, 0.0000221000000000 ] - [ -0.0001904300000000, -0.0003746100000000, 0.0002136600000000 ] - [ 0.0007336700000000, 0.0003044600000000, -0.0008658600000000 ] - [ 0.0005742500000000, 0.0006403600000000, 0.0003215400000000 ] - [ 0.0001294800000000, 0.0002680100000000, 0.0009583500000000 ] - [ 0.0001284300000000, 0.0001158100000000, 0.0001670900000000 ] - [ 0.0002707800000000, -0.0002496900000000, 0.0001151300000000 ] - [ -0.0001341900000000, -0.0001448500000000, 0.0008308200000000 ] - [ 0.0003300800000000, 0.0001328400000000, -0.0006635600000000 ] - [ -0.0000301200000000, -0.0000603800000000, -0.0003987100000000 ] - [ -0.0002300400000000, -0.0004629500000000, -0.0003365200000000 ] - [ -0.0003672700000000, 0.0006738500000000, 0.0002784000000000 ] - [ -0.0000659800000000, -0.0001364600000000, -0.0003147100000000 ] - [ -0.0000312100000000, 0.0002069000000000, 0.0001189400000000 ] - [ 0.0023116500000000, -0.0008071800000000, 0.0025026600000000 ] - [ 0.0004056200000000, 0.0007433900000000, -0.0011515700000000 ] - [ -0.0007024000000000, 0.0004109500000000, 0.0005167100000000 ] - [ -0.0000913300000000, 0.0001931500000000, 0.0006630500000000 ] - [ -0.0010116500000000, 0.0004971000000000, -0.0012220100000000 ] - [ -0.0003052700000000, 0.0002442700000000, 0.0004860400000000 ] - [ 0.0002100900000000, -0.0005017100000000, -0.0002997000000000 ] - [ 0.0000319300000000, 0.0006666000000000, -0.0003268600000000 ] - [ 0.0002221300000000, 0.0002067100000000, 0.0002919100000000 ] - [ -0.0002510700000000, 0.0000807500000000, -0.0004343400000000 ] - [ -0.0001536600000000, -0.0002779100000000, -0.0001998900000000 ] - [ 0.0001077900000000, 0.0001557900000000, 0.0000930900000000 ] - [ 0.0016955000000000, 0.0020847400000000, 0.0001978000000000 ] - [ -0.0002168600000000, 0.0000176100000000, 0.0002028500000000 ] - [ 0.0002338400000000, 0.0002523600000000, 0.0007013800000000 ] - [ -0.0000777500000000, 0.0000656000000000, 0.0001986900000000 ] - [ -0.0001995700000000, 0.0000450000000000, -0.0003276100000000 ] - [ 0.0005927600000000, 0.0003398400000000, 0.0004237600000000 ] - [ 0.0001735800000000, 0.0000634600000000, 0.0003306900000000 ] - [ 0.0002088400000000, -0.0004214600000000, -0.0002323200000000 ] - [ 0.0000257300000000, 0.0003513600000000, 0.0003454600000000 ] - [ 0.0000685200000000, 0.0003943300000000, 0.0004285900000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003479000000000, 0.0010241600000000, 0.0015427500000000 ] - [ 0.0004042000000000, 0.0003953300000000, -0.0009204800000000 ] - [ -0.0043704800000000, -0.0030207700000000, -0.0060477300000000 ] - [ -0.0005446500000000, -0.0004703100000000, 0.0015547400000000 ] - [ 0.0009870100000000, -0.0010165600000000, 0.0008646800000000 ] - [ -0.0008050000000000, 0.0002853500000000, -0.0000368500000000 ] - [ -0.0003117000000000, -0.0000667300000000, -0.0008640800000000 ] - [ 0.0001238400000000, 0.0003390300000000, 0.0005143900000000 ] - [ 0.0006157000000000, -0.0025842800000000, 0.0061380600000000 ] - [ -0.0007015900000000, -0.0002453900000000, 0.0010590600000000 ] - [ -0.1065935000000000, -0.1957035800000000, -0.1906877900000000 ] - [ 0.0006489900000000, -0.0004271700000000, 0.0002120600000000 ] - [ -0.0002931300000000, -0.0034510400000000, 0.0032399200000000 ] - [ 0.0017768600000000, -0.0012551900000000, -0.0001914400000000 ] - [ -0.0008958600000000, -0.0000236900000000, 0.0047744500000000 ] - [ -0.0009863700000000, -0.0028909500000000, -0.0040083700000000 ] - [ -0.0141626400000000, 0.0070723500000000, -0.0056274800000000 ] - [ 0.0093571200000000, 0.0061815000000000, 0.0100695200000000 ] - [ 0.0002588800000000, 0.0002453200000000, 0.0009226200000000 ] - [ -0.0042064800000000, -0.0036111500000000, -0.0015479200000000 ] - [ -0.0001533800000000, 0.0009966400000000, 0.0026781300000000 ] - [ 0.0000861900000000, 0.0003290700000000, 0.0006714700000000 ] - [ 0.0003377700000000, -0.0004262200000000, -0.0010369500000000 ] - [ -0.0003637900000000, -0.0003928800000000, -0.0002238300000000 ] - [ -0.0002422500000000, 0.0005367800000000, 0.0005360400000000 ] - [ -0.0005487400000000, -0.0002961100000000, 0.0007080600000000 ] - [ 0.0001765300000000, 0.0005046600000000, -0.0010144100000000 ] - [ 0.0002751900000000, 0.0002978600000000, -0.0005012800000000 ] - [ 0.0002630400000000, -0.0000061300000000, 0.0006795000000000 ] - [ -0.0004269100000000, 0.0005164200000000, 0.0013160200000000 ] - [ 0.0005055300000000, -0.0000874100000000, 0.0004712900000000 ] - [ -0.0003136000000000, 0.0006424000000000, -0.0015678500000000 ] - [ 0.0001109500000000, -0.0006999000000000, -0.0012847700000000 ] - [ -0.0003732700000000, 0.0004441400000000, -0.0002740800000000 ] - [ -0.0000488000000000, 0.0004489300000000, 0.0011950500000000 ] - [ 0.0009782100000000, 0.0016114000000000, -0.0008489900000000 ] - [ 0.0002397300000000, 0.0003492800000000, 0.0006570100000000 ] - [ -0.0001044200000000, 0.0000520400000000, 0.0009981300000000 ] - [ -0.0016750600000000, 0.0026952500000000, -0.0011798300000000 ] - [ 0.0030132100000000, 0.0022328600000000, -0.0001257800000000 ] - [ 0.0001965000000000, 0.0002395700000000, 0.0002029900000000 ] - [ 0.0000515300000000, 0.0000703700000000, 0.0002968700000000 ] - [ 0.1312379700000000, 0.2240244000000000, 0.2103383300000000 ] - [ 0.0005773900000000, 0.0013465500000000, -0.0010082200000000 ] - [ -0.0000812200000000, -0.0000343500000000, -0.0001449700000000 ] - [ -0.0002763200000000, 0.0004498600000000, 0.0002319800000000 ] - [ -0.0028511600000000, 0.0013688900000000, -0.0060592000000000 ] - [ 0.0010824400000000, 0.0003629400000000, -0.0020150800000000 ] - [ -0.0001288100000000, -0.0005397500000000, 0.0000728300000000 ] - [ 0.0002119300000000, 0.0000961100000000, -0.0004765600000000 ] - [ 0.0057458500000000, 0.0075470100000000, 0.0087452200000000 ] - [ 0.0001959200000000, 0.0001095100000000, 0.0000753400000000 ] - [ 0.0000049800000000, -0.0002098100000000, -0.0004422000000000 ] - [ 0.0006662800000000, 0.0003290700000000, -0.0014351000000000 ] - [ 0.0004533800000000, -0.0005214900000000, -0.0010717600000000 ] - [ -0.0000613300000000, 0.0000565200000000, -0.0000637700000000 ] - [ -0.0002798100000000, 0.0003960300000000, 0.0008181000000000 ] - [ 0.0013440800000000, -0.0016053900000000, 0.0035343500000000 ] - [ 0.0033389000000000, 0.0014909800000000, 0.0014398500000000 ] - [ -0.0016006900000000, 0.0020170600000000, -0.0005925200000000 ] - [ -0.0009580600000000, 0.0000151100000000, -0.0000998900000000 ] - [ 0.0000593600000000, -0.0001754600000000, -0.0028033800000000 ] - [ 0.0002329400000000, -0.0005378400000000, 0.0000228800000000 ] - [ 0.0009492300000000, 0.0010732900000000, 0.0013022200000000 ] - [ -0.0006215800000000, 0.0002485600000000, 0.0005575400000000 ] - [ -0.0000710700000000, 0.0000862300000000, -0.0003051900000000 ] - [ 0.0003810600000000, 0.0002387700000000, 0.0008875200000000 ] - [ 0.0003948400000000, 0.0000326300000000, -0.0007493400000000 ] - [ 0.0026985700000000, -0.0025243600000000, -0.0007814100000000 ] - [ 0.0017657300000000, 0.0007748800000000, 0.0004448800000000 ] - [ -0.0009704700000000, -0.0003297300000000, -0.0021106600000000 ] - [ -0.0234014300000000, -0.0134363800000000, -0.0208844200000000 ] - [ -0.0048477200000000, -0.0042128500000000, 0.0002370600000000 ] - [ -0.0002184200000000, 0.0011060900000000, -0.0001344000000000 ] - [ 0.0004941000000000, 0.0009475100000000, 0.0004140500000000 ] - [ 0.0008891600000000, -0.0015576000000000, -0.0037582000000000 ] - [ -0.0006603000000000, 0.0002000100000000, -0.0006131800000000 ] - [ 0.0000836400000000, 0.0001669000000000, -0.0003661400000000 ] - [ -0.0013925600000000, 0.0013363100000000, 0.0019516700000000 ] - [ 0.0013188600000000, 0.0024593500000000, -0.0008778300000000 ] - [ 0.0000672800000000, 0.0001599100000000, -0.0004678300000000 ] - [ 0.0059892900000000, -0.0233912000000000, -0.0023888800000000 ] - [ 0.0000247600000000, 0.0002713200000000, -0.0005455000000000 ] - [ -0.0000207400000000, 0.0002660100000000, -0.0002304800000000 ] - [ 0.0001162100000000, -0.0009797600000000, 0.0003478500000000 ] - [ 0.0011060000000000, -0.0030668300000000, -0.0000611300000000 ] - [ -0.0000070700000000, -0.0002469500000000, 0.0002349500000000 ] - [ -0.0000940700000000, 0.0001552200000000, -0.0002308100000000 ] - [ -0.0000364100000000, -0.0000495100000000, 0.0000202400000000 ] - [ 0.0002618500000000, -0.0002266300000000, -0.0003031500000000 ] - [ 0.0000662600000000, 0.0000069000000000, -0.0001689400000000 ] - [ 0.0000843500000000, -0.0000042500000000, -0.0003618000000000 ] - [ -0.0002553300000000, -0.0000416000000000, -0.0000221700000000 ] - [ 0.0000588100000000, 0.0002601000000000, -0.0003288900000000 ] - [ -0.0005780200000000, -0.0004879000000000, 0.0006254900000000 ] - [ -0.0005714000000000, -0.0008637100000000, -0.0006353700000000 ] - [ -0.0001288200000000, -0.0000403800000000, -0.0006419500000000 ] - [ 0.0000027200000000, -0.0000036400000000, -0.0000530100000000 ] - [ -0.0001391800000000, 0.0001364600000000, -0.0002320100000000 ] - [ 0.0001330900000000, 0.0001686100000000, -0.0003614700000000 ] - [ -0.0003285800000000, -0.0002684500000000, 0.0006607900000000 ] - [ 0.0000295200000000, -0.0001654500000000, 0.0007100800000000 ] - [ 0.0002059400000000, -0.0001072300000000, 0.0004576900000000 ] - [ 0.0003450400000000, -0.0001062300000000, -0.0003999300000000 ] - [ 0.0000905600000000, -0.0004338900000000, 0.0001911100000000 ] - [ 0.0000312000000000, -0.0001834900000000, -0.0005839500000000 ] - [ -0.0024126800000000, 0.0005794200000000, -0.0024789800000000 ] - [ -0.0004056800000000, -0.0007629100000000, 0.0006772300000000 ] - [ 0.0005469200000000, -0.0002306800000000, -0.0002755800000000 ] - [ -0.0000277100000000, 0.0000274000000000, -0.0006623900000000 ] - [ 0.0008565900000000, -0.0006812100000000, 0.0009816700000000 ] - [ 0.0004635400000000, -0.0000632300000000, -0.0007292200000000 ] - [ -0.0002095500000000, 0.0004760400000000, 0.0007624200000000 ] - [ -0.0001627500000000, -0.0005575400000000, 0.0002121000000000 ] - [ -0.0003805700000000, -0.0000252400000000, -0.0005355100000000 ] - [ 0.0002506700000000, -0.0002155100000000, 0.0004334000000000 ] - [ 0.0001300100000000, -0.0002919800000000, 0.0000778900000000 ] - [ 0.0000092500000000, 0.0000663300000000, -0.0000911700000000 ] - [ -0.0018354200000000, -0.0022072200000000, -0.0000838300000000 ] - [ 0.0000588200000000, -0.0002002900000000, 0.0000391300000000 ] - [ -0.0002322100000000, -0.0001189200000000, -0.0007003400000000 ] - [ -0.0000538100000000, 0.0000472400000000, -0.0000830700000000 ] - [ 0.0000804900000000, -0.0002694800000000, 0.0003244700000000 ] - [ -0.0004380400000000, -0.0001589400000000, -0.0001838100000000 ] - [ -0.0000541400000000, 0.0001567500000000, -0.0003306300000000 ] - [ -0.0001862800000000, -0.0001470300000000, 0.0003527700000000 ] - [ -0.0000483300000000, 0.0002157700000000, -0.0002231600000000 ] - [ -0.0000454900000000, 0.0001729800000000, -0.0003076300000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016231100000000, 0.0000042500000000, -0.0001670700000000 ] - [ 0.0049989800000000, -0.0012363100000000, -0.0002792500000000 ] - [ 0.0018828900000000, -0.0037866800000000, 0.0057825600000000 ] - [ 0.0017641400000000, -0.0021342700000000, -0.0070765200000000 ] - [ -0.0009197900000000, 0.0006410400000000, 0.0004267000000000 ] - [ -0.0027269500000000, 0.0015924700000000, 0.0001559800000000 ] - [ -0.0027628400000000, -0.0012883000000000, -0.0008218400000000 ] - [ -0.0025323700000000, -0.0013867600000000, 0.0006491700000000 ] - [ 0.0874299400000000, 0.0561310500000000, -0.0147249000000000 ] - [ -0.0017009600000000, 0.0014435500000000, -0.0027715500000000 ] - [ 0.0050359700000000, 0.0042262700000000, -0.0032144500000000 ] - [ -0.0024654300000000, 0.0000440600000000, -0.0005060800000000 ] - [ 0.1190661700000000, 0.0804782500000000, 0.0676472900000000 ] - [ -0.0166960800000000, 0.0183963300000000, 0.0158589800000000 ] - [ 0.0071041400000000, 0.0015787200000000, 0.0057963100000000 ] - [ -0.0000424600000000, 0.0012426000000000, 0.0024371300000000 ] - [ 0.0027646700000000, 0.0000603200000000, -0.0005433200000000 ] - [ -0.0007106700000000, 0.0006900500000000, 0.0001564900000000 ] - [ -0.0082259400000000, -0.0014298200000000, -0.0032331300000000 ] - [ -0.0110293200000000, -0.0024421000000000, -0.0174839100000000 ] - [ -0.0164428800000000, 0.0120677700000000, 0.0201489700000000 ] - [ 0.0015805700000000, -0.0016976500000000, 0.0000534900000000 ] - [ -0.0055418600000000, 0.0009418900000000, 0.0046181900000000 ] - [ 0.0007173700000000, -0.0013677500000000, -0.0001858900000000 ] - [ -0.0016080800000000, -0.0016085300000000, 0.0001993400000000 ] - [ 0.0006204000000000, -0.0006357600000000, -0.0002216000000000 ] - [ -0.0011827200000000, -0.0003614700000000, 0.0001288500000000 ] - [ 0.0009790300000000, -0.0008312000000000, 0.0002663300000000 ] - [ -0.0024036600000000, -0.0007640000000000, 0.0004633100000000 ] - [ 0.0011739300000000, -0.0001296900000000, 0.0009011700000000 ] - [ -0.0010867200000000, -0.0002926800000000, -0.0007863300000000 ] - [ 0.0005015800000000, -0.0008413100000000, -0.0007072900000000 ] - [ -0.0008191200000000, 0.0002630500000000, -0.0005206000000000 ] - [ -0.0002961500000000, -0.0004599100000000, 0.0000148500000000 ] - [ 0.0025008500000000, -0.0020801500000000, 0.0006748200000000 ] - [ -0.0014453800000000, -0.0014905400000000, 0.0006739100000000 ] - [ -0.0015840100000000, -0.0029587800000000, 0.0007027900000000 ] - [ -0.0087936400000000, 0.0025346500000000, 0.0004893400000000 ] - [ 0.0015250000000000, -0.0020272300000000, 0.0001394000000000 ] - [ -0.0021449200000000, 0.0004077600000000, 0.0002285900000000 ] - [ 0.0022676400000000, 0.0010137800000000, -0.0007905300000000 ] - [ 0.0025247500000000, -0.0014346100000000, -0.0007412700000000 ] - [ -0.0023166700000000, -0.0019464000000000, -0.0005599000000000 ] - [ -0.3105195100000000, -0.2067570600000000, -0.0826569200000000 ] - [ 0.0013697700000000, -0.0000654400000000, 0.0012742400000000 ] - [ 0.0000183200000000, -0.0042592600000000, -0.0033330100000000 ] - [ 0.0054950900000000, 0.0168105600000000, -0.0138776200000000 ] - [ 0.0391106400000000, 0.0219837600000000, -0.0109442500000000 ] - [ -0.0002626100000000, 0.0001305600000000, -0.0000576300000000 ] - [ -0.0002343900000000, -0.0007995900000000, 0.0009520000000000 ] - [ -0.0029575300000000, -0.0016313900000000, 0.0060582500000000 ] - [ -0.0002320000000000, 0.0006991900000000, 0.0005991700000000 ] - [ -0.0004968100000000, 0.0005029500000000, 0.0002301000000000 ] - [ -0.0026689100000000, -0.0022378000000000, 0.0000605100000000 ] - [ -0.0022041700000000, 0.0001704300000000, -0.0012763100000000 ] - [ -0.0010311600000000, 0.0006523500000000, -0.0003529400000000 ] - [ 0.0008514700000000, -0.0002155100000000, -0.0008308000000000 ] - [ -0.0011468800000000, -0.0003644000000000, 0.0004324000000000 ] - [ -0.0013634600000000, -0.0015184500000000, -0.0003477900000000 ] - [ 0.0474685600000000, -0.0076714500000000, -0.0095111600000000 ] - [ 0.0015581500000000, -0.0012655500000000, 0.0002146200000000 ] - [ 0.0096058300000000, 0.0208700100000000, 0.0103560600000000 ] - [ -0.0001293600000000, 0.0000074200000000, 0.0000361100000000 ] - [ -0.0002877600000000, 0.0004891300000000, -0.0010344400000000 ] - [ 0.0064629600000000, -0.0003376600000000, -0.0064256300000000 ] - [ 0.0011363200000000, 0.0022047300000000, 0.0001417700000000 ] - [ 0.0002245000000000, -0.0001889100000000, -0.0013600800000000 ] - [ 0.0014491400000000, -0.0003756900000000, 0.0008188700000000 ] - [ -0.0005501000000000, 0.0000332100000000, 0.0004170300000000 ] - [ 0.0037427300000000, -0.0028502200000000, 0.0029529300000000 ] - [ -0.0015809100000000, -0.0018467700000000, -0.0076936600000000 ] - [ -0.0003664500000000, -0.0007636400000000, 0.0005414200000000 ] - [ 0.0007966400000000, 0.0000153000000000, 0.0001094100000000 ] - [ -0.0077501300000000, 0.0040642900000000, 0.0059365700000000 ] - [ 0.0042568900000000, 0.0031734300000000, 0.0030522100000000 ] - [ -0.0003745500000000, -0.0006073400000000, -0.0009753400000000 ] - [ 0.0065658300000000, -0.0025597200000000, 0.0032445700000000 ] - [ 0.0005894800000000, -0.0007228100000000, 0.0012738800000000 ] - [ 0.0005183000000000, -0.0007683100000000, -0.0015865200000000 ] - [ 0.0285853300000000, 0.0038110200000000, 0.0364273400000000 ] - [ -0.0015359700000000, 0.0016431800000000, -0.0000772100000000 ] - [ -0.0020167200000000, 0.0002440000000000, 0.0007047100000000 ] - [ 0.0072664200000000, -0.0051157100000000, -0.0006030600000000 ] - [ 0.0046395800000000, 0.0026035100000000, -0.0003543000000000 ] - [ -0.0002480300000000, 0.0011016600000000, 0.0000598800000000 ] - [ -0.0011876400000000, 0.0014540600000000, -0.0001502500000000 ] - [ 0.0006568200000000, 0.0002186900000000, 0.0001060900000000 ] - [ 0.0013931700000000, 0.0013671000000000, 0.0001235000000000 ] - [ -0.0003075100000000, 0.0000462000000000, 0.0000041100000000 ] - [ -0.0002421200000000, -0.0003482300000000, -0.0002182000000000 ] - [ 0.0005789600000000, 0.0007221100000000, -0.0003306600000000 ] - [ 0.0010729800000000, 0.0006910800000000, -0.0007635700000000 ] - [ 0.0008628000000000, 0.0000926000000000, -0.0000328600000000 ] - [ -0.0002133200000000, -0.0000331900000000, -0.0000101800000000 ] - [ 0.0008101100000000, 0.0003494900000000, -0.0006872100000000 ] - [ 0.0006890400000000, -0.0002000000000000, -0.0004370800000000 ] - [ 0.0016441500000000, -0.0008215900000000, -0.0007410100000000 ] - [ 0.0007269000000000, 0.0005542200000000, 0.0001294400000000 ] - [ 0.0006369400000000, -0.0001860900000000, 0.0001157500000000 ] - [ 0.0017958800000000, -0.0008141800000000, 0.0004487300000000 ] - [ -0.0004305000000000, 0.0001869500000000, 0.0003498000000000 ] - [ 0.0003191700000000, -0.0004065700000000, 0.0003897100000000 ] - [ 0.0001549600000000, -0.0000235300000000, 0.0002207100000000 ] - [ -0.0000703400000000, 0.0005311300000000, -0.0001137300000000 ] - [ -0.0009153800000000, 0.0006058300000000, -0.0001635100000000 ] - [ 0.0007708300000000, 0.0007117500000000, -0.0000212200000000 ] - [ 0.0002970400000000, -0.0005565200000000, -0.0000380200000000 ] - [ 0.0006187900000000, -0.0000159800000000, 0.0000246800000000 ] - [ -0.0006294200000000, 0.0005160900000000, 0.0002914600000000 ] - [ 0.0038537400000000, 0.0008833800000000, -0.0048670200000000 ] - [ -0.0005289100000000, 0.0002764000000000, -0.0003201500000000 ] - [ -0.0008367500000000, 0.0009106800000000, 0.0001696500000000 ] - [ 0.0002575300000000, -0.0001228900000000, 0.0002731700000000 ] - [ -0.0003496100000000, 0.0007196500000000, -0.0002081200000000 ] - [ 0.0009895800000000, 0.0008331200000000, 0.0004524800000000 ] - [ 0.0003532800000000, 0.0000317100000000, 0.0001832100000000 ] - [ 0.0002131200000000, 0.0001129100000000, -0.0000471900000000 ] - [ 0.0009798600000000, -0.0000209800000000, -0.0001970400000000 ] - [ 0.0006970500000000, 0.0013851800000000, -0.0003121600000000 ] - [ 0.0001720800000000, 0.0000798900000000, 0.0001903400000000 ] - [ -0.0010633600000000, 0.0002289800000000, -0.0008861900000000 ] - [ -0.0002675600000000, 0.0006756600000000, -0.0000429600000000 ] - [ -0.0001351600000000, 0.0004937900000000, 0.0003559500000000 ] - [ 0.0007127500000000, 0.0002406600000000, 0.0001978100000000 ] - [ 0.0022260400000000, -0.0005275000000000, 0.0009680300000000 ] - [ 0.0006407200000000, -0.0006253500000000, -0.0000206100000000 ] - [ -0.0007584700000000, 0.0016045100000000, -0.0002097300000000 ] - [ -0.0005252700000000, 0.0007647600000000, -0.0000498800000000 ]- atom: 44 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016289500000000, 0.0000053000000000, 0.0004067600000000 ] - [ -0.0050697200000000, 0.0012527600000000, 0.0005403400000000 ] - [ -0.0018821200000000, 0.0037998700000000, -0.0060179800000000 ] - [ -0.0017684900000000, 0.0021299800000000, 0.0068464600000000 ] - [ 0.0009194000000000, -0.0006236300000000, -0.0001843200000000 ] - [ 0.0027297100000000, -0.0015996000000000, 0.0000813500000000 ] - [ 0.0027694400000000, 0.0012949600000000, 0.0005789700000000 ] - [ 0.0025341500000000, 0.0013693300000000, -0.0008851300000000 ] - [ -0.0924737800000000, -0.0612252400000000, 0.0160990100000000 ] - [ 0.0011656900000000, -0.0014460000000000, 0.0027941500000000 ] - [ -0.0051554800000000, -0.0042790100000000, 0.0029463300000000 ] - [ 0.0023386400000000, -0.0000938700000000, 0.0007786700000000 ] - [ -0.1156721600000000, -0.0760734300000000, -0.0632578300000000 ] - [ 0.0169198300000000, -0.0185141200000000, -0.0157496900000000 ] - [ -0.0065617300000000, -0.0015870300000000, -0.0058124700000000 ] - [ 0.0001544100000000, -0.0012900600000000, -0.0027125600000000 ] - [ -0.0027694400000000, -0.0002095400000000, 0.0000846200000000 ] - [ 0.0008409700000000, -0.0007438500000000, 0.0001114600000000 ] - [ 0.0081309000000000, 0.0014893100000000, 0.0029977400000000 ] - [ 0.0104998300000000, 0.0024206500000000, 0.0175163700000000 ] - [ 0.0165656000000000, -0.0119690800000000, -0.0203439200000000 ] - [ -0.0015858900000000, 0.0018503000000000, -0.0005429100000000 ] - [ 0.0060870900000000, -0.0009483200000000, -0.0046513700000000 ] - [ -0.0007198300000000, 0.0012338200000000, 0.0006631700000000 ] - [ 0.0016106900000000, 0.0017385100000000, 0.0002717100000000 ] - [ -0.0011435700000000, 0.0006358800000000, 0.0002214300000000 ] - [ 0.0010511900000000, 0.0003060600000000, -0.0003963300000000 ] - [ -0.0011062100000000, 0.0007805400000000, 0.0000049200000000 ] - [ 0.0022704200000000, 0.0008195600000000, -0.0001953300000000 ] - [ -0.0010380400000000, 0.0001890500000000, -0.0006372300000000 ] - [ 0.0016090500000000, 0.0002922300000000, 0.0007856100000000 ] - [ -0.0003695500000000, 0.0007894100000000, 0.0004460100000000 ] - [ 0.0008202500000000, -0.0003951600000000, 0.0000461800000000 ] - [ 0.0004205400000000, 0.0004073000000000, 0.0002553300000000 ] - [ -0.0026247400000000, 0.0021382200000000, -0.0009496900000000 ] - [ 0.0009096400000000, 0.0014941300000000, -0.0006754400000000 ] - [ 0.0017038100000000, 0.0030157700000000, -0.0009738900000000 ] - [ 0.0088006600000000, -0.0023875100000000, -0.0009621600000000 ] - [ -0.0009863500000000, 0.0020470000000000, -0.0001409800000000 ] - [ 0.0021479200000000, -0.0005462500000000, 0.0002487600000000 ] - [ -0.0021432200000000, -0.0008955300000000, 0.0006888800000000 ] - [ -0.0024008700000000, 0.0013164900000000, 0.0008552300000000 ] - [ 0.0024320600000000, 0.0017412200000000, 0.0005493300000000 ] - [ 0.3126613200000000, 0.2083163900000000, 0.0772205300000000 ] - [ -0.0012197800000000, -0.0001335600000000, -0.0010355200000000 ] - [ -0.0001281700000000, 0.0045078100000000, 0.0033742300000000 ] - [ -0.0054292400000000, -0.0167306100000000, 0.0137388300000000 ] - [ -0.0385092100000000, -0.0212414600000000, 0.0108161400000000 ] - [ 0.0003807100000000, -0.0003342800000000, 0.0000680500000000 ] - [ 0.0001047800000000, 0.0006772100000000, -0.0010645900000000 ] - [ 0.0030985000000000, 0.0014423400000000, -0.0062722200000000 ] - [ 0.0002292700000000, -0.0009453600000000, -0.0009111900000000 ] - [ 0.0004943100000000, -0.0002603600000000, 0.0000861300000000 ] - [ 0.0027946700000000, 0.0023633400000000, 0.0000492600000000 ] - [ 0.0023270700000000, -0.0002940100000000, 0.0011788700000000 ] - [ 0.0010348300000000, -0.0006193700000000, 0.0008244100000000 ] - [ -0.0008495000000000, 0.0001070500000000, 0.0008298900000000 ] - [ 0.0011499500000000, 0.0001279400000000, -0.0001385500000000 ] - [ 0.0013482400000000, 0.0009395700000000, 0.0004639700000000 ] - [ -0.0487074500000000, 0.0083054700000000, 0.0094752900000000 ] - [ -0.0015379900000000, 0.0006812700000000, -0.0003322800000000 ] - [ -0.0096766300000000, -0.0212379000000000, -0.0109982200000000 ] - [ 0.0000058400000000, -0.0002108700000000, -0.0000264900000000 ] - [ 0.0002847100000000, -0.0005350200000000, 0.0005751800000000 ] - [ -0.0066641100000000, 0.0005336400000000, 0.0067320700000000 ] - [ -0.0012592200000000, -0.0020011000000000, -0.0001489200000000 ] - [ -0.0003705600000000, -0.0000118300000000, 0.0011304900000000 ] - [ -0.0012943400000000, 0.0005729200000000, -0.0010770400000000 ] - [ 0.0005468800000000, -0.0000754200000000, 0.0000388900000000 ] - [ -0.0038559900000000, 0.0029611500000000, -0.0030514500000000 ] - [ 0.0014228800000000, 0.0020389100000000, 0.0074236700000000 ] - [ 0.0003629500000000, 0.0006551900000000, -0.0005421000000000 ] - [ -0.0008169800000000, -0.0006005900000000, -0.0002245800000000 ] - [ 0.0076833700000000, -0.0040563900000000, -0.0060989600000000 ] - [ -0.0043813300000000, -0.0032770200000000, -0.0029435300000000 ] - [ 0.0002161700000000, 0.0004120700000000, 0.0012211500000000 ] - [ -0.0066146600000000, 0.0027055200000000, -0.0032687000000000 ] - [ -0.0007213500000000, 0.0008472100000000, -0.0011685100000000 ] - [ -0.0006395100000000, 0.0005616400000000, 0.0015742400000000 ] - [ -0.0281437900000000, -0.0035861700000000, -0.0356862400000000 ] - [ 0.0016546200000000, -0.0014416600000000, 0.0000704300000000 ] - [ 0.0020283200000000, -0.0008247200000000, -0.0005899800000000 ] - [ -0.0072850700000000, 0.0056942000000000, 0.0007169100000000 ] - [ -0.0046270000000000, -0.0020261900000000, 0.0004680700000000 ] - [ 0.0003705300000000, -0.0009933800000000, -0.0001731000000000 ] - [ 0.0013145100000000, -0.0015875700000000, 0.0002570500000000 ] - [ -0.0005331000000000, -0.0004217000000000, -0.0001150700000000 ] - [ -0.0013700600000000, -0.0007815000000000, -0.0002396900000000 ] - [ 0.0004568100000000, -0.0002445300000000, 0.0002389800000000 ] - [ 0.0001173600000000, 0.0005485500000000, 0.0002275400000000 ] - [ -0.0005786000000000, -0.0004755300000000, 0.0000215000000000 ] - [ -0.0010699100000000, -0.0005849700000000, 0.0007635500000000 ] - [ -0.0007391600000000, -0.0002976100000000, 0.0000416900000000 ] - [ 0.0000809400000000, -0.0000945400000000, -0.0000970300000000 ] - [ -0.0006539000000000, -0.0005478800000000, 0.0004414100000000 ] - [ -0.0006875300000000, -0.0000429700000000, 0.0001260600000000 ] - [ -0.0016426000000000, 0.0010591900000000, 0.0010436900000000 ] - [ -0.0005936800000000, -0.0004264200000000, -0.0000222700000000 ] - [ -0.0005032300000000, 0.0000578200000000, -0.0002246400000000 ] - [ -0.0017941400000000, 0.0008526100000000, 0.0000144800000000 ] - [ 0.0004291900000000, -0.0002936000000000, -0.0003519100000000 ] - [ -0.0003183000000000, 0.0001602900000000, -0.0000792700000000 ] - [ -0.0001783900000000, -0.0005638900000000, -0.0001046800000000 ] - [ 0.0000461700000000, 0.0000558800000000, -0.0000003400000000 ] - [ 0.0009338700000000, -0.0011914100000000, 0.0000461700000000 ] - [ -0.0007689700000000, -0.0006636100000000, -0.0004377600000000 ] - [ -0.0004187500000000, 0.0003506300000000, 0.0000475500000000 ] - [ -0.0006177900000000, -0.0000254700000000, -0.0004868500000000 ] - [ 0.0004682100000000, -0.0003229000000000, -0.0000433800000000 ] - [ -0.0039665400000000, -0.0006702600000000, 0.0048331500000000 ] - [ 0.0003688100000000, -0.0004755300000000, 0.0000725200000000 ] - [ 0.0009856000000000, -0.0007126300000000, -0.0004121800000000 ] - [ -0.0002566100000000, 0.0000776800000000, 0.0001881400000000 ] - [ 0.0002238500000000, -0.0005977400000000, 0.0000985500000000 ] - [ -0.0011403700000000, -0.0006348300000000, -0.0006948300000000 ] - [ -0.0003530800000000, -0.0001379300000000, -0.0001835100000000 ] - [ -0.0002350500000000, -0.0006980000000000, -0.0000680500000000 ] - [ -0.0008539800000000, 0.0002225300000000, 0.0002065200000000 ] - [ -0.0008291200000000, -0.0015126600000000, 0.0004193100000000 ] - [ -0.0003238300000000, -0.0002782600000000, 0.0000535600000000 ] - [ 0.0010593300000000, -0.0001236300000000, 0.0008877300000000 ] - [ 0.0001350200000000, -0.0005472700000000, 0.0001506600000000 ] - [ 0.0000110100000000, -0.0006976600000000, -0.0003676100000000 ] - [ -0.0005564000000000, -0.0000435400000000, 0.0000474600000000 ] - [ -0.0021091300000000, 0.0007377900000000, -0.0009858800000000 ] - [ -0.0006193700000000, 0.0000401000000000, 0.0001358500000000 ] - [ 0.0007434400000000, -0.0010263900000000, 0.0003294500000000 ] - [ 0.0005377100000000, -0.0001846400000000, 0.0001682900000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011102200000000, -0.0001728100000000, 0.0006068900000000 ] - [ 0.0071448700000000, -0.0046371400000000, -0.0026550400000000 ] - [ 0.0012864000000000, -0.0047140800000000, 0.0061977700000000 ] - [ 0.0011512300000000, -0.0026664000000000, -0.0082903800000000 ] - [ -0.0004808100000000, 0.0004043700000000, 0.0002869400000000 ] - [ -0.0011706900000000, 0.0007942600000000, 0.0000988800000000 ] - [ -0.0016676600000000, -0.0005987100000000, -0.0006987400000000 ] - [ -0.0016679500000000, -0.0011682000000000, 0.0006067100000000 ] - [ 0.0460486700000000, 0.0844372900000000, -0.0124063300000000 ] - [ -0.0017746700000000, 0.0025658500000000, -0.0009528900000000 ] - [ 0.0027490200000000, 0.0037145200000000, -0.0011361200000000 ] - [ -0.0016077700000000, 0.0002558100000000, -0.0002622500000000 ] - [ 0.0718611900000000, 0.1151872100000000, 0.0691245900000000 ] - [ -0.0048658600000000, 0.0088678900000000, 0.0056265800000000 ] - [ 0.0040471800000000, 0.0037167400000000, 0.0031160800000000 ] - [ -0.0004372900000000, 0.0022880500000000, 0.0019022900000000 ] - [ 0.0015087600000000, 0.0015885200000000, -0.0020726400000000 ] - [ -0.0001158100000000, 0.0006951400000000, 0.0002042300000000 ] - [ -0.0038297000000000, 0.0001047500000000, -0.0006516100000000 ] - [ -0.0043760500000000, 0.0011450900000000, -0.0061377500000000 ] - [ -0.0118083100000000, 0.0127622200000000, 0.0169560700000000 ] - [ 0.0011780300000000, -0.0043849600000000, 0.0014109100000000 ] - [ -0.0025166900000000, 0.0009858400000000, 0.0016065100000000 ] - [ 0.0005014700000000, -0.0017507900000000, -0.0003534800000000 ] - [ -0.0010879800000000, -0.0016037000000000, 0.0002770200000000 ] - [ 0.0004251300000000, -0.0008012200000000, -0.0003713400000000 ] - [ -0.0007123800000000, -0.0004362000000000, -0.0001395200000000 ] - [ 0.0007104400000000, -0.0011178900000000, 0.0001143700000000 ] - [ -0.0018445700000000, -0.0010944300000000, 0.0005933200000000 ] - [ 0.0009619500000000, -0.0014862000000000, 0.0011661000000000 ] - [ -0.0007804600000000, -0.0004736000000000, -0.0007069000000000 ] - [ 0.0001599100000000, -0.0009117800000000, -0.0009217900000000 ] - [ -0.0005869400000000, -0.0001748900000000, -0.0003556400000000 ] - [ -0.0002253300000000, -0.0007909100000000, 0.0000767000000000 ] - [ 0.0016938100000000, -0.0036428600000000, 0.0010099900000000 ] - [ -0.0008425500000000, -0.0024948400000000, 0.0007101700000000 ] - [ -0.0013400800000000, -0.0038091600000000, 0.0012598800000000 ] - [ -0.0050226600000000, 0.0025655000000000, 0.0000920800000000 ] - [ 0.0005414400000000, -0.0037983600000000, 0.0004601700000000 ] - [ -0.0011526900000000, 0.0005350500000000, 0.0003587000000000 ] - [ 0.0010721100000000, 0.0002457400000000, -0.0002819000000000 ] - [ 0.0012402800000000, -0.0009175500000000, -0.0001818300000000 ] - [ -0.0016712900000000, -0.0017254700000000, -0.0010650500000000 ] - [ -0.2073719700000000, -0.2403999000000000, -0.0723059100000000 ] - [ 0.0009292100000000, -0.0003709900000000, 0.0007055900000000 ] - [ -0.0014861000000000, -0.0028636800000000, -0.0017697900000000 ] - [ 0.0180871900000000, 0.0123702800000000, -0.0168993900000000 ] - [ 0.0348862300000000, 0.0092786300000000, -0.0108960400000000 ] - [ -0.0000748400000000, 0.0002636200000000, -0.0001033600000000 ] - [ -0.0003420600000000, -0.0010922200000000, 0.0001572200000000 ] - [ -0.0011884200000000, -0.0016349400000000, 0.0022624800000000 ] - [ -0.0001393200000000, 0.0009127100000000, 0.0008097300000000 ] - [ -0.0003742500000000, 0.0010795600000000, -0.0002262500000000 ] - [ -0.0020978100000000, -0.0024542400000000, 0.0005722600000000 ] - [ -0.0007706400000000, -0.0009813800000000, -0.0016342900000000 ] - [ -0.0010952400000000, 0.0022027200000000, -0.0013615300000000 ] - [ 0.0006721000000000, -0.0003697600000000, -0.0006567700000000 ] - [ -0.0010857500000000, -0.0010868300000000, 0.0018922100000000 ] - [ -0.0012452700000000, -0.0018614800000000, -0.0001120700000000 ] - [ 0.0080436900000000, -0.0124944000000000, -0.0034464500000000 ] - [ 0.0009864100000000, -0.0010052300000000, 0.0001164700000000 ] - [ 0.0229785400000000, 0.0213454800000000, 0.0140162300000000 ] - [ -0.0001908100000000, 0.0001778100000000, -0.0000608800000000 ] - [ -0.0001717100000000, 0.0006191500000000, -0.0010472300000000 ] - [ 0.0022650400000000, -0.0009510100000000, -0.0019480500000000 ] - [ 0.0013737500000000, 0.0027401000000000, -0.0000166500000000 ] - [ 0.0003535200000000, -0.0005684900000000, -0.0004473300000000 ] - [ 0.0011441800000000, -0.0006277700000000, -0.0002263200000000 ] - [ -0.0003048800000000, -0.0001671700000000, 0.0007646800000000 ] - [ 0.0012817600000000, -0.0015146500000000, 0.0009882500000000 ] - [ -0.0026218400000000, -0.0031865200000000, -0.0043321800000000 ] - [ -0.0003833900000000, -0.0006304600000000, 0.0000603900000000 ] - [ 0.0002911800000000, -0.0003259200000000, 0.0000250500000000 ] - [ 0.0112083300000000, 0.0162897700000000, 0.0235818700000000 ] - [ 0.0014012900000000, -0.0005223000000000, 0.0013873900000000 ] - [ -0.0002587400000000, -0.0007916400000000, -0.0004928500000000 ] - [ 0.0025332100000000, -0.0011568800000000, 0.0009361400000000 ] - [ 0.0010133700000000, -0.0014351800000000, 0.0011419500000000 ] - [ 0.0008711300000000, -0.0011408200000000, -0.0017350300000000 ] - [ 0.0014787900000000, -0.0068228800000000, 0.0022471800000000 ] - [ -0.0014187700000000, 0.0022925800000000, -0.0001567700000000 ] - [ -0.0005119200000000, -0.0008582000000000, 0.0003799500000000 ] - [ 0.0053983000000000, -0.0045013900000000, -0.0003176400000000 ] - [ 0.0023291700000000, 0.0011715700000000, -0.0002343900000000 ] - [ 0.0003823700000000, 0.0026037200000000, 0.0003256800000000 ] - [ -0.0010911100000000, 0.0022450800000000, -0.0003162100000000 ] - [ 0.0004149700000000, 0.0001841200000000, 0.0001214400000000 ] - [ 0.0010880500000000, 0.0012737900000000, 0.0000649300000000 ] - [ -0.0001344300000000, 0.0001724900000000, 0.0001591500000000 ] - [ -0.0002311800000000, 0.0002714700000000, -0.0001700600000000 ] - [ 0.0004286800000000, 0.0006784200000000, -0.0003241000000000 ] - [ 0.0009211200000000, 0.0007989000000000, -0.0007814100000000 ] - [ 0.0005605200000000, -0.0000624100000000, -0.0000106900000000 ] - [ -0.0001950300000000, 0.0001346000000000, 0.0000535900000000 ] - [ 0.0004732800000000, 0.0004343400000000, -0.0004646000000000 ] - [ 0.0004095400000000, -0.0002801500000000, -0.0004835500000000 ] - [ 0.0009307100000000, -0.0007490000000000, -0.0005553700000000 ] - [ 0.0005662100000000, 0.0005580100000000, 0.0001101000000000 ] - [ 0.0004651200000000, -0.0000362700000000, 0.0001053500000000 ] - [ 0.0009204500000000, -0.0007778000000000, 0.0006201700000000 ] - [ -0.0003391400000000, 0.0002479300000000, 0.0003857000000000 ] - [ 0.0001861900000000, -0.0001669500000000, 0.0002021000000000 ] - [ 0.0002546900000000, 0.0000886500000000, 0.0002570100000000 ] - [ -0.0002543800000000, 0.0008683700000000, -0.0000701100000000 ] - [ -0.0008817700000000, 0.0006977900000000, -0.0000921800000000 ] - [ 0.0005208300000000, 0.0006626800000000, -0.0000694900000000 ] - [ 0.0000729700000000, -0.0004438400000000, -0.0000072300000000 ] - [ 0.0003412400000000, -0.0001139900000000, -0.0000697300000000 ] - [ -0.0001100800000000, 0.0010639000000000, -0.0001259000000000 ] - [ 0.0028068700000000, 0.0001464000000000, -0.0039652700000000 ] - [ -0.0001582700000000, 0.0004818300000000, -0.0001352800000000 ] - [ -0.0007343500000000, 0.0011319000000000, 0.0001323300000000 ] - [ 0.0001598100000000, -0.0000015500000000, 0.0002994800000000 ] - [ -0.0009097400000000, 0.0016519000000000, -0.0000006000000000 ] - [ 0.0008559800000000, 0.0010269400000000, 0.0002666400000000 ] - [ 0.0002554000000000, 0.0001125300000000, 0.0001780000000000 ] - [ 0.0003903900000000, 0.0003444700000000, -0.0000358100000000 ] - [ 0.0006605100000000, 0.0001803700000000, -0.0001284400000000 ] - [ 0.0007719500000000, 0.0018160400000000, -0.0003336200000000 ] - [ 0.0000751400000000, 0.0001561900000000, 0.0002323700000000 ] - [ -0.0009066300000000, 0.0007848500000000, -0.0008758400000000 ] - [ -0.0002614400000000, 0.0006737100000000, 0.0000032800000000 ] - [ 0.0000111000000000, 0.0004319000000000, 0.0003820900000000 ] - [ 0.0003918500000000, 0.0005520800000000, 0.0000105900000000 ] - [ 0.0011847600000000, -0.0003354900000000, 0.0002938500000000 ] - [ 0.0003461700000000, -0.0003864800000000, 0.0000384800000000 ] - [ -0.0013327800000000, 0.0024904400000000, -0.0005760700000000 ] - [ 0.0004948800000000, 0.0019727900000000, -0.0004904300000000 ]- atom: 44 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011099200000000, 0.0001855900000000, -0.0003630400000000 ] - [ -0.0071212400000000, 0.0046121600000000, 0.0028905300000000 ] - [ -0.0012874700000000, 0.0047260100000000, -0.0064421600000000 ] - [ -0.0011511500000000, 0.0026585400000000, 0.0080550700000000 ] - [ 0.0004808500000000, -0.0003967600000000, -0.0000431500000000 ] - [ 0.0011771000000000, -0.0008144900000000, 0.0001399200000000 ] - [ 0.0016711000000000, 0.0006169700000000, 0.0004563200000000 ] - [ 0.0016649500000000, 0.0011580600000000, -0.0008471600000000 ] - [ -0.0502060300000000, -0.0866661500000000, 0.0134850000000000 ] - [ 0.0012492900000000, -0.0025708600000000, 0.0009488500000000 ] - [ -0.0028943700000000, -0.0037760900000000, 0.0008810100000000 ] - [ 0.0014832400000000, -0.0003097500000000, 0.0005304400000000 ] - [ -0.0680479800000000, -0.1128208500000000, -0.0653989500000000 ] - [ 0.0049701500000000, -0.0087671000000000, -0.0053100300000000 ] - [ -0.0035175300000000, -0.0037219200000000, -0.0031186100000000 ] - [ 0.0005710200000000, -0.0023434200000000, -0.0021690300000000 ] - [ -0.0015137900000000, -0.0017193500000000, 0.0015897300000000 ] - [ 0.0002437300000000, -0.0007471900000000, 0.0000697800000000 ] - [ 0.0036932000000000, -0.0000557300000000, 0.0003750000000000 ] - [ 0.0038899900000000, -0.0011154100000000, 0.0062279000000000 ] - [ 0.0119062400000000, -0.0126447200000000, -0.0171504100000000 ] - [ -0.0011745800000000, 0.0045169300000000, -0.0018805200000000 ] - [ 0.0030494300000000, -0.0009850500000000, -0.0015998400000000 ] - [ -0.0005016200000000, 0.0016112100000000, 0.0008296400000000 ] - [ 0.0010864600000000, 0.0017423000000000, 0.0001953900000000 ] - [ -0.0009578100000000, 0.0007997900000000, 0.0003738200000000 ] - [ 0.0005886800000000, 0.0003846000000000, -0.0001285000000000 ] - [ -0.0008395300000000, 0.0010663600000000, 0.0001528300000000 ] - [ 0.0017193100000000, 0.0011438200000000, -0.0003267400000000 ] - [ -0.0008400800000000, 0.0015341400000000, -0.0009011400000000 ] - [ 0.0013118200000000, 0.0004728000000000, 0.0007068400000000 ] - [ -0.0000365700000000, 0.0008601300000000, 0.0006537100000000 ] - [ 0.0005871900000000, 0.0000326400000000, -0.0001168800000000 ] - [ 0.0003547000000000, 0.0007389700000000, 0.0001907600000000 ] - [ -0.0018252000000000, 0.0036942900000000, -0.0012767700000000 ] - [ 0.0003168100000000, 0.0024918100000000, -0.0007099200000000 ] - [ 0.0014699900000000, 0.0038562600000000, -0.0015240100000000 ] - [ 0.0050157900000000, -0.0024227800000000, -0.0005703200000000 ] - [ -0.0000166900000000, 0.0037921500000000, -0.0004616200000000 ] - [ 0.0011561600000000, -0.0006734000000000, 0.0001197500000000 ] - [ -0.0009468400000000, -0.0001311000000000, 0.0001683700000000 ] - [ -0.0011136100000000, 0.0008007900000000, 0.0002923500000000 ] - [ 0.0017952000000000, 0.0015112800000000, 0.0010571100000000 ] - [ 0.2076409800000000, 0.2410875500000000, 0.0678819700000000 ] - [ -0.0007730700000000, 0.0001802400000000, -0.0004584900000000 ] - [ 0.0013645200000000, 0.0030729400000000, 0.0017709100000000 ] - [ -0.0183689900000000, -0.0122065000000000, 0.0169134800000000 ] - [ -0.0343089800000000, -0.0089911200000000, 0.0107580000000000 ] - [ 0.0001931400000000, -0.0004827400000000, 0.0001112000000000 ] - [ 0.0002128600000000, 0.0009768300000000, -0.0002668000000000 ] - [ 0.0013614800000000, 0.0014446300000000, -0.0025365200000000 ] - [ 0.0001398200000000, -0.0011478900000000, -0.0011189900000000 ] - [ 0.0003742800000000, -0.0008462700000000, 0.0005324200000000 ] - [ 0.0022282400000000, 0.0025704200000000, -0.0004614800000000 ] - [ 0.0008994100000000, 0.0008640400000000, 0.0015237800000000 ] - [ 0.0010943900000000, -0.0021712800000000, 0.0018256800000000 ] - [ -0.0006747200000000, 0.0002501300000000, 0.0006575500000000 ] - [ 0.0010852500000000, 0.0008477000000000, -0.0015768900000000 ] - [ 0.0012251700000000, 0.0012836100000000, 0.0002340100000000 ] - [ -0.0079204500000000, 0.0130941400000000, 0.0033032900000000 ] - [ -0.0009703000000000, 0.0004295600000000, -0.0002383100000000 ] - [ -0.0234249100000000, -0.0218079400000000, -0.0148716200000000 ] - [ 0.0000733200000000, -0.0003971600000000, 0.0000682700000000 ] - [ 0.0001726500000000, -0.0006465900000000, 0.0005778500000000 ] - [ -0.0024165800000000, 0.0011402200000000, 0.0021821800000000 ] - [ -0.0014890500000000, -0.0025165700000000, 0.0000067000000000 ] - [ -0.0005158000000000, 0.0003778200000000, 0.0001971600000000 ] - [ -0.0009873500000000, 0.0008189900000000, -0.0000170900000000 ] - [ 0.0003063300000000, 0.0001354000000000, -0.0002930600000000 ] - [ -0.0014268400000000, 0.0016385800000000, -0.0011142700000000 ] - [ 0.0024502000000000, 0.0033645400000000, 0.0040823200000000 ] - [ 0.0003842800000000, 0.0005118600000000, -0.0000648300000000 ] - [ -0.0003111400000000, -0.0002515200000000, -0.0001463800000000 ] - [ -0.0109333500000000, -0.0156881300000000, -0.0230001600000000 ] - [ -0.0015499000000000, 0.0003812000000000, -0.0012852500000000 ] - [ 0.0001027100000000, 0.0005996500000000, 0.0007379400000000 ] - [ -0.0025235500000000, 0.0012692000000000, -0.0009333600000000 ] - [ -0.0011450800000000, 0.0015531300000000, -0.0010307100000000 ] - [ -0.0009895800000000, 0.0009233200000000, 0.0017282000000000 ] - [ -0.0015101300000000, 0.0069344100000000, -0.0022299400000000 ] - [ 0.0015383600000000, -0.0020750700000000, 0.0001487600000000 ] - [ 0.0005400700000000, 0.0002773700000000, -0.0002627800000000 ] - [ -0.0053982700000000, 0.0050548500000000, 0.0004411100000000 ] - [ -0.0023073400000000, -0.0005942200000000, 0.0003543800000000 ] - [ -0.0002500400000000, -0.0024854000000000, -0.0004377500000000 ] - [ 0.0012217000000000, -0.0023583600000000, 0.0004282700000000 ] - [ -0.0003005000000000, -0.0004046000000000, -0.0001290900000000 ] - [ -0.0010704900000000, -0.0006984000000000, -0.0001856500000000 ] - [ 0.0002930800000000, -0.0003637300000000, 0.0000871200000000 ] - [ 0.0001162000000000, -0.0000503200000000, 0.0001790400000000 ] - [ -0.0004295600000000, -0.0004468400000000, 0.0000181300000000 ] - [ -0.0009233100000000, -0.0006783000000000, 0.0007817900000000 ] - [ -0.0004449100000000, -0.0001551900000000, 0.0000184600000000 ] - [ 0.0000671000000000, -0.0002489500000000, -0.0001660200000000 ] - [ -0.0003178400000000, -0.0006257400000000, 0.0002197900000000 ] - [ -0.0004101700000000, 0.0000435000000000, 0.0001721600000000 ] - [ -0.0009298700000000, 0.0009817000000000, 0.0008631200000000 ] - [ -0.0004383000000000, -0.0004446000000000, 0.0000010700000000 ] - [ -0.0003376900000000, -0.0000780000000000, -0.0002186600000000 ] - [ -0.0009208800000000, 0.0008057200000000, -0.0001479000000000 ] - [ 0.0003407200000000, -0.0003690000000000, -0.0003863800000000 ] - [ -0.0001874200000000, -0.0000648600000000, 0.0001051500000000 ] - [ -0.0002722100000000, -0.0006634000000000, -0.0001360400000000 ] - [ 0.0002364300000000, -0.0002931800000000, -0.0000485100000000 ] - [ 0.0009020800000000, -0.0012749900000000, -0.0000285000000000 ] - [ -0.0005206900000000, -0.0006345000000000, -0.0003986900000000 ] - [ -0.0001909900000000, 0.0002266000000000, 0.0000124200000000 ] - [ -0.0003428800000000, 0.0000825200000000, -0.0004003800000000 ] - [ -0.0000448900000000, -0.0008722700000000, 0.0003717700000000 ] - [ -0.0029118600000000, 0.0000747900000000, 0.0039336600000000 ] - [ 0.0000042700000000, -0.0006729800000000, -0.0001089600000000 ] - [ 0.0008950800000000, -0.0009428000000000, -0.0003804600000000 ] - [ -0.0001607800000000, -0.0000263500000000, 0.0001689700000000 ] - [ 0.0007785900000000, -0.0015360200000000, -0.0001096600000000 ] - [ -0.0010151500000000, -0.0008366100000000, -0.0005148800000000 ] - [ -0.0002569800000000, -0.0002337800000000, -0.0001784900000000 ] - [ -0.0004095700000000, -0.0009217700000000, -0.0000831300000000 ] - [ -0.0005469100000000, 0.0000399000000000, 0.0001384400000000 ] - [ -0.0009007000000000, -0.0019286300000000, 0.0004464900000000 ] - [ -0.0002341400000000, -0.0003476700000000, 0.0000148500000000 ] - [ 0.0009102000000000, -0.0006650200000000, 0.0008777100000000 ] - [ 0.0001326400000000, -0.0005587700000000, 0.0001093000000000 ] - [ -0.0001271100000000, -0.0006520400000000, -0.0003907200000000 ] - [ -0.0002363200000000, -0.0003609400000000, 0.0002352000000000 ] - [ -0.0010663100000000, 0.0005521100000000, -0.0002990000000000 ] - [ -0.0003299200000000, -0.0001881000000000, 0.0000806300000000 ] - [ 0.0013115200000000, -0.0019125900000000, 0.0006950800000000 ] - [ -0.0004737400000000, -0.0013968900000000, 0.0006087000000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004995500000000, 0.0012418000000000, -0.0010914800000000 ] - [ 0.0039111400000000, -0.0023513500000000, -0.0007426700000000 ] - [ 0.0001802000000000, 0.0016664100000000, -0.0018744300000000 ] - [ -0.0003308100000000, -0.0023292600000000, -0.0040631200000000 ] - [ 0.0000522000000000, -0.0001452200000000, -0.0001937000000000 ] - [ -0.0010689100000000, 0.0008965200000000, 0.0007699500000000 ] - [ -0.0012170100000000, -0.0008527500000000, -0.0004713100000000 ] - [ 0.0000978800000000, 0.0002803100000000, -0.0002624500000000 ] - [ -0.0236556100000000, -0.0167038700000000, 0.0462048400000000 ] - [ -0.0021018300000000, 0.0004696800000000, -0.0011084600000000 ] - [ 0.0008733300000000, 0.0014289900000000, -0.0040799900000000 ] - [ -0.0004600700000000, -0.0003768200000000, -0.0011424000000000 ] - [ 0.0725006500000000, 0.0751961300000000, 0.1111549200000000 ] - [ -0.0023599300000000, 0.0032279100000000, 0.0047750100000000 ] - [ 0.0029347000000000, 0.0000064900000000, -0.0053068600000000 ] - [ 0.0009658000000000, -0.0002737300000000, -0.0009785300000000 ] - [ 0.0007725200000000, -0.0002174000000000, -0.0023479500000000 ] - [ 0.0005034600000000, -0.0010384200000000, -0.0028342000000000 ] - [ -0.0012679800000000, 0.0002212800000000, 0.0000604800000000 ] - [ -0.0059315100000000, -0.0014194400000000, -0.0109265800000000 ] - [ 0.0038392300000000, 0.0025870700000000, 0.0027252900000000 ] - [ 0.0001803700000000, -0.0008395500000000, 0.0013023500000000 ] - [ -0.0007233800000000, 0.0001331800000000, 0.0010491600000000 ] - [ 0.0001054900000000, -0.0000505900000000, -0.0012126300000000 ] - [ -0.0002974100000000, 0.0000244400000000, 0.0010433400000000 ] - [ -0.0001453600000000, -0.0000685900000000, -0.0004285700000000 ] - [ -0.0002350900000000, 0.0000518600000000, -0.0006492300000000 ] - [ 0.0002678200000000, -0.0001735800000000, -0.0008844700000000 ] - [ -0.0004540400000000, -0.0003165800000000, 0.0010694500000000 ] - [ 0.0002695600000000, -0.0005001800000000, 0.0016387000000000 ] - [ 0.0000281900000000, -0.0000530900000000, -0.0004449400000000 ] - [ 0.0000800600000000, -0.0002080100000000, -0.0011886300000000 ] - [ -0.0002528600000000, -0.0001716000000000, -0.0008044900000000 ] - [ -0.0000681800000000, -0.0001371100000000, -0.0005920000000000 ] - [ 0.0009525500000000, -0.0014626900000000, 0.0012228700000000 ] - [ 0.0004182100000000, 0.0000068100000000, 0.0002465100000000 ] - [ -0.0009103900000000, -0.0013941200000000, 0.0011062800000000 ] - [ 0.0000524300000000, -0.0006784400000000, 0.0007685400000000 ] - [ -0.0006283500000000, -0.0008347600000000, 0.0002467900000000 ] - [ -0.0002387300000000, 0.0002652200000000, -0.0007982400000000 ] - [ 0.0005581700000000, 0.0002544300000000, -0.0002746000000000 ] - [ 0.0006335900000000, -0.0003052700000000, -0.0001684200000000 ] - [ -0.0001415300000000, -0.0004070700000000, 0.0009464400000000 ] - [ -0.0820242500000000, -0.0715431700000000, -0.1588455600000000 ] - [ 0.0009130300000000, 0.0000393000000000, 0.0010385300000000 ] - [ -0.0006188300000000, -0.0010694700000000, -0.0013865600000000 ] - [ -0.0139600000000000, -0.0162476900000000, 0.0001786600000000 ] - [ -0.0065665300000000, -0.0056078500000000, -0.0060259800000000 ] - [ -0.0000910400000000, -0.0003266800000000, 0.0003682700000000 ] - [ 0.0005238800000000, -0.0002039800000000, 0.0004595200000000 ] - [ -0.0010469100000000, -0.0008576400000000, 0.0027761600000000 ] - [ -0.0000022100000000, 0.0004308300000000, 0.0008857000000000 ] - [ 0.0000103700000000, -0.0000752900000000, -0.0003832000000000 ] - [ -0.0005213200000000, 0.0000825300000000, 0.0014524000000000 ] - [ -0.0004742900000000, -0.0007437000000000, 0.0022320600000000 ] - [ -0.0004485800000000, 0.0006664100000000, -0.0011058300000000 ] - [ -0.0004382800000000, -0.0000068600000000, 0.0007310800000000 ] - [ -0.0005506900000000, -0.0002724900000000, 0.0013866800000000 ] - [ -0.0004241900000000, -0.0004600800000000, 0.0004725700000000 ] - [ 0.0095421800000000, -0.0031046800000000, -0.0074654900000000 ] - [ 0.0002907400000000, -0.0004624100000000, 0.0002998000000000 ] - [ 0.0155440100000000, 0.0209628300000000, 0.0017187500000000 ] - [ 0.0000589700000000, -0.0002562600000000, 0.0002840400000000 ] - [ -0.0000779400000000, -0.0003421500000000, 0.0007334800000000 ] - [ 0.0013976800000000, 0.0001728700000000, -0.0018512700000000 ] - [ 0.0007949500000000, 0.0014236500000000, -0.0001402400000000 ] - [ -0.0002121700000000, -0.0000080200000000, -0.0002533300000000 ] - [ 0.0006632100000000, -0.0001455200000000, -0.0002811500000000 ] - [ -0.0000408100000000, 0.0002401400000000, 0.0014496300000000 ] - [ 0.0020524200000000, -0.0015936800000000, 0.0017591200000000 ] - [ -0.0037932500000000, -0.0016556500000000, 0.0012668100000000 ] - [ 0.0008247400000000, -0.0001401100000000, 0.0020199200000000 ] - [ -0.0001803000000000, -0.0003682400000000, 0.0006632600000000 ] - [ 0.0079771300000000, 0.0145143800000000, 0.0025444800000000 ] - [ 0.0027005400000000, 0.0020683800000000, 0.0016025400000000 ] - [ -0.0016955600000000, 0.0003930600000000, 0.0022806800000000 ] - [ 0.0007239800000000, -0.0004604500000000, -0.0001655200000000 ] - [ 0.0007456700000000, -0.0003967500000000, 0.0007289800000000 ] - [ -0.0005416900000000, 0.0001722800000000, 0.0005251600000000 ] - [ 0.0227029200000000, 0.0036563600000000, 0.0170459400000000 ] - [ -0.0006594900000000, 0.0013348300000000, -0.0002539700000000 ] - [ -0.0006367300000000, 0.0000387500000000, 0.0010368000000000 ] - [ -0.0006621200000000, 0.0006527000000000, -0.0009241300000000 ] - [ 0.0004340000000000, 0.0005815400000000, -0.0002072900000000 ] - [ 0.0002979100000000, 0.0010490900000000, 0.0001674800000000 ] - [ 0.0002608400000000, -0.0000501200000000, -0.0001380100000000 ] - [ 0.0002197500000000, 0.0000128700000000, 0.0001697000000000 ] - [ 0.0001987200000000, 0.0004103900000000, -0.0002843000000000 ] - [ 0.0001666400000000, 0.0000067700000000, 0.0004720200000000 ] - [ -0.0000793100000000, -0.0000220600000000, -0.0003986400000000 ] - [ 0.0001603700000000, 0.0003536000000000, -0.0006046900000000 ] - [ 0.0005709100000000, 0.0002758200000000, -0.0007781300000000 ] - [ 0.0001645700000000, -0.0000712400000000, 0.0002921100000000 ] - [ -0.0001413700000000, 0.0000184000000000, 0.0000338600000000 ] - [ -0.0001124300000000, -0.0000956700000000, 0.0000808700000000 ] - [ -0.0000009100000000, -0.0000855000000000, 0.0003274500000000 ] - [ -0.0000924100000000, 0.0002520800000000, -0.0000817600000000 ] - [ 0.0001139900000000, 0.0000725700000000, 0.0001655200000000 ] - [ 0.0001637800000000, -0.0000276400000000, 0.0000329800000000 ] - [ 0.0001528500000000, 0.0002606500000000, -0.0005560600000000 ] - [ -0.0003835000000000, -0.0000053200000000, 0.0006769900000000 ] - [ 0.0001080500000000, -0.0002544500000000, 0.0004111000000000 ] - [ 0.0001487800000000, -0.0000853900000000, 0.0003596600000000 ] - [ 0.0000420700000000, 0.0002725800000000, -0.0003889200000000 ] - [ -0.0000918100000000, -0.0002488800000000, 0.0003153800000000 ] - [ 0.0000476600000000, -0.0001414000000000, -0.0006300000000000 ] - [ -0.0002165000000000, 0.0000282700000000, 0.0006083200000000 ] - [ 0.0001809500000000, -0.0001637600000000, 0.0004313100000000 ] - [ 0.0003639600000000, 0.0004446100000000, -0.0004969600000000 ] - [ -0.0006528800000000, -0.0006485400000000, -0.0003145700000000 ] - [ 0.0002448600000000, -0.0000521700000000, 0.0002364300000000 ] - [ -0.0002782100000000, 0.0004121300000000, -0.0001084300000000 ] - [ 0.0000460100000000, 0.0001109700000000, 0.0006052300000000 ] - [ -0.0005422300000000, 0.0003980500000000, -0.0000251400000000 ] - [ 0.0003283900000000, 0.0004417200000000, -0.0000539100000000 ] - [ 0.0002691900000000, -0.0000584300000000, 0.0004418500000000 ] - [ -0.0000242700000000, -0.0003053300000000, 0.0002696400000000 ] - [ 0.0002403500000000, 0.0000150300000000, -0.0002930300000000 ] - [ -0.0004207300000000, -0.0003862500000000, -0.0000464400000000 ] - [ -0.0001524100000000, -0.0000105300000000, 0.0004064300000000 ] - [ -0.0006697100000000, 0.0003455400000000, -0.0009853100000000 ] - [ -0.0000946400000000, 0.0000461300000000, 0.0001750000000000 ] - [ -0.0000108500000000, 0.0001960600000000, 0.0003398400000000 ] - [ -0.0002152300000000, 0.0001786600000000, -0.0003322000000000 ] - [ 0.0003355600000000, -0.0000744600000000, 0.0000388500000000 ] - [ 0.0000935100000000, -0.0003046000000000, 0.0002275700000000 ] - [ -0.0002872500000000, 0.0009231400000000, -0.0004293500000000 ] - [ 0.0001247400000000, 0.0008355400000000, -0.0004517800000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005064800000000, -0.0012309400000000, 0.0013323700000000 ] - [ -0.0038749800000000, 0.0023234500000000, 0.0009727100000000 ] - [ -0.0001709300000000, -0.0016816000000000, 0.0016709400000000 ] - [ 0.0003378700000000, 0.0023016800000000, 0.0037786200000000 ] - [ -0.0000564000000000, 0.0001593800000000, 0.0004348900000000 ] - [ 0.0010557000000000, -0.0008997500000000, -0.0005277100000000 ] - [ 0.0012024200000000, 0.0008569900000000, 0.0002258500000000 ] - [ -0.0001080300000000, -0.0002974700000000, 0.0000239500000000 ] - [ 0.0240147200000000, 0.0172214500000000, -0.0463727400000000 ] - [ 0.0015691800000000, -0.0004577500000000, 0.0010971100000000 ] - [ -0.0009762600000000, -0.0014580900000000, 0.0037913700000000 ] - [ 0.0003200700000000, 0.0003228500000000, 0.0014080500000000 ] - [ -0.0694971100000000, -0.0721807900000000, -0.1098751400000000 ] - [ 0.0024138000000000, -0.0030888700000000, -0.0044379000000000 ] - [ -0.0023870700000000, 0.0000072200000000, 0.0053241100000000 ] - [ -0.0008394600000000, 0.0002298600000000, 0.0007224800000000 ] - [ -0.0007588700000000, 0.0000908700000000, 0.0018675300000000 ] - [ -0.0003780200000000, 0.0009859800000000, 0.0031006800000000 ] - [ 0.0011067400000000, -0.0001698800000000, -0.0003414900000000 ] - [ 0.0053652900000000, 0.0014041700000000, 0.0108098500000000 ] - [ -0.0037405400000000, -0.0024909200000000, -0.0029398900000000 ] - [ -0.0001735300000000, 0.0009522700000000, -0.0017699100000000 ] - [ 0.0012220500000000, -0.0001280400000000, -0.0010311900000000 ] - [ -0.0001021700000000, -0.0000884300000000, 0.0016834400000000 ] - [ 0.0002903400000000, 0.0000983300000000, -0.0005680700000000 ] - [ -0.0003766400000000, 0.0000653200000000, 0.0004263200000000 ] - [ 0.0001012900000000, -0.0001091200000000, 0.0003792000000000 ] - [ -0.0003915100000000, 0.0001132400000000, 0.0011529800000000 ] - [ 0.0003142800000000, 0.0003664600000000, -0.0007976600000000 ] - [ -0.0001356300000000, 0.0005508600000000, -0.0013624700000000 ] - [ 0.0004910300000000, 0.0000512500000000, 0.0004403000000000 ] - [ 0.0000499900000000, 0.0001479800000000, 0.0009142900000000 ] - [ 0.0002484200000000, 0.0000419600000000, 0.0003284800000000 ] - [ 0.0001948700000000, 0.0000785100000000, 0.0008608100000000 ] - [ -0.0010700000000000, 0.0015014600000000, -0.0014873400000000 ] - [ -0.0009483700000000, -0.0000182200000000, -0.0002425800000000 ] - [ 0.0010308300000000, 0.0014301200000000, -0.0013695500000000 ] - [ -0.0000861600000000, 0.0008180300000000, -0.0012383400000000 ] - [ 0.0011580300000000, 0.0008178500000000, -0.0002454400000000 ] - [ 0.0002286800000000, -0.0003932300000000, 0.0012700000000000 ] - [ -0.0004192700000000, -0.0001394500000000, 0.0001545200000000 ] - [ -0.0004928700000000, 0.0001866900000000, 0.0002799600000000 ] - [ 0.0002468000000000, 0.0001761100000000, -0.0009507400000000 ] - [ 0.0778335100000000, 0.0686446500000000, 0.1581462200000000 ] - [ -0.0007480000000000, -0.0002189900000000, -0.0007905200000000 ] - [ 0.0004972400000000, 0.0012677300000000, 0.0013708700000000 ] - [ 0.0138346200000000, 0.0163067400000000, -0.0004591500000000 ] - [ 0.0067415600000000, 0.0058024600000000, 0.0058887000000000 ] - [ 0.0002085900000000, 0.0001079700000000, -0.0003672100000000 ] - [ -0.0006557300000000, 0.0000863800000000, -0.0005714500000000 ] - [ 0.0011897800000000, 0.0006694400000000, -0.0029861000000000 ] - [ 0.0000009400000000, -0.0006501300000000, -0.0011917300000000 ] - [ -0.0000127900000000, 0.0003032700000000, 0.0006929400000000 ] - [ 0.0006385000000000, 0.0000172400000000, -0.0013345500000000 ] - [ 0.0005992100000000, 0.0006354100000000, -0.0023662900000000 ] - [ 0.0004412400000000, -0.0006350900000000, 0.0015658400000000 ] - [ 0.0004427300000000, -0.0001296700000000, -0.0007357400000000 ] - [ 0.0005440100000000, 0.0000440300000000, -0.0010707000000000 ] - [ 0.0003923700000000, -0.0001154000000000, -0.0003502200000000 ] - [ -0.0094379900000000, 0.0036466400000000, 0.0073339600000000 ] - [ -0.0002597000000000, -0.0001097600000000, -0.0004226600000000 ] - [ -0.0155933500000000, -0.0211078500000000, -0.0022364800000000 ] - [ -0.0001789400000000, 0.0000369700000000, -0.0002836800000000 ] - [ 0.0000762800000000, 0.0003227700000000, -0.0012070800000000 ] - [ -0.0015327400000000, 0.0000016700000000, 0.0020706700000000 ] - [ -0.0009070100000000, -0.0011900800000000, 0.0001385700000000 ] - [ 0.0000558000000000, -0.0001729700000000, 0.0000062300000000 ] - [ -0.0004978600000000, 0.0003213500000000, 0.0000413600000000 ] - [ 0.0000378200000000, -0.0002630800000000, -0.0009778100000000 ] - [ -0.0021555100000000, 0.0016797700000000, -0.0018490400000000 ] - [ 0.0036700800000000, 0.0018239200000000, -0.0015647100000000 ] - [ -0.0008264300000000, 0.0000009200000000, -0.0020160400000000 ] - [ 0.0001599700000000, -0.0001980300000000, -0.0007846400000000 ] - [ -0.0077861400000000, -0.0138861500000000, -0.0023919400000000 ] - [ -0.0028009600000000, -0.0021518800000000, -0.0014641500000000 ] - [ 0.0015345500000000, -0.0005742900000000, -0.0020407700000000 ] - [ -0.0006990500000000, 0.0005857000000000, 0.0001754300000000 ] - [ -0.0008703400000000, 0.0005021000000000, -0.0006055100000000 ] - [ 0.0004270800000000, -0.0003975500000000, -0.0005377500000000 ] - [ -0.0220237800000000, -0.0034908200000000, -0.0164979400000000 ] - [ 0.0007703400000000, -0.0011041600000000, 0.0002532700000000 ] - [ 0.0006511600000000, -0.0006050400000000, -0.0009103700000000 ] - [ 0.0006646500000000, -0.0001056600000000, 0.0010441100000000 ] - [ -0.0003919800000000, -0.0000051500000000, 0.0003274800000000 ] - [ -0.0001687400000000, -0.0009272900000000, -0.0002832600000000 ] - [ -0.0001384200000000, -0.0000514800000000, 0.0002510500000000 ] - [ -0.0000976900000000, -0.0002310400000000, -0.0001695100000000 ] - [ -0.0001686600000000, 0.0001617500000000, 0.0001597100000000 ] - [ -0.0000095000000000, -0.0001847800000000, -0.0002291000000000 ] - [ -0.0000412800000000, 0.0002405800000000, 0.0003962000000000 ] - [ -0.0001578200000000, -0.0001250300000000, 0.0002909200000000 ] - [ -0.0005655600000000, -0.0001367900000000, 0.0007734500000000 ] - [ -0.0000417700000000, -0.0001484400000000, -0.0002905200000000 ] - [ 0.0000107400000000, -0.0001303900000000, -0.0001488800000000 ] - [ 0.0002748300000000, -0.0000804800000000, -0.0003262400000000 ] - [ 0.0000038500000000, -0.0001397200000000, -0.0006391000000000 ] - [ 0.0000986100000000, -0.0000312700000000, 0.0003878900000000 ] - [ 0.0000182600000000, 0.0000416200000000, -0.0000499500000000 ] - [ -0.0000320200000000, -0.0000842300000000, -0.0001488300000000 ] - [ -0.0001456400000000, -0.0002414000000000, 0.0010237300000000 ] - [ 0.0003807100000000, -0.0001282500000000, -0.0006748200000000 ] - [ -0.0001065700000000, 0.0000277000000000, -0.0000988200000000 ] - [ -0.0001717000000000, -0.0004798500000000, -0.0002341100000000 ] - [ -0.0000667600000000, 0.0002961400000000, 0.0002646600000000 ] - [ 0.0001103300000000, -0.0003134500000000, -0.0004399900000000 ] - [ -0.0000445000000000, 0.0001666500000000, 0.0001604100000000 ] - [ 0.0000985800000000, -0.0002507400000000, -0.0006077300000000 ] - [ -0.0001778800000000, 0.0001404000000000, -0.0008976800000000 ] - [ -0.0005246600000000, -0.0002617100000000, 0.0007380700000000 ] - [ 0.0005510000000000, 0.0008768900000000, 0.0002899900000000 ] - [ -0.0004055700000000, -0.0001242400000000, -0.0004798100000000 ] - [ 0.0004321800000000, -0.0002284100000000, -0.0001331600000000 ] - [ -0.0000450000000000, -0.0001339200000000, -0.0001350900000000 ] - [ 0.0004093600000000, -0.0002799600000000, -0.0000910900000000 ] - [ -0.0004821600000000, -0.0002584600000000, -0.0001867000000000 ] - [ -0.0002674200000000, -0.0000762000000000, -0.0004409600000000 ] - [ 0.0000022200000000, -0.0002593300000000, -0.0003921700000000 ] - [ -0.0001171200000000, 0.0002048100000000, 0.0002927000000000 ] - [ 0.0002955100000000, 0.0002838500000000, 0.0001607800000000 ] - [ -0.0000058000000000, -0.0001676600000000, -0.0001628400000000 ] - [ 0.0006637800000000, -0.0002074100000000, 0.0009796500000000 ] - [ -0.0000361400000000, 0.0000688900000000, -0.0000584700000000 ] - [ -0.0001088200000000, -0.0004123000000000, -0.0003392900000000 ] - [ 0.0003765000000000, 0.0000019500000000, 0.0005733000000000 ] - [ -0.0002075600000000, 0.0002918000000000, -0.0000355300000000 ] - [ -0.0000671100000000, -0.0002638000000000, -0.0001052400000000 ] - [ 0.0002576600000000, -0.0003460000000000, 0.0005503900000000 ] - [ -0.0001010700000000, -0.0002621100000000, 0.0005718700000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049063000000000, -0.0054819000000000, 0.0029728600000000 ] - [ -0.0001446200000000, -0.0003564600000000, -0.0003627100000000 ] - [ 0.0002715000000000, -0.0000869700000000, -0.0006664400000000 ] - [ -0.0051148700000000, 0.0057793200000000, -0.0015267300000000 ] - [ -0.0042619400000000, -0.0041762300000000, 0.0039466200000000 ] - [ -0.0002155600000000, -0.0003886000000000, -0.0010460700000000 ] - [ -0.0001328800000000, 0.0011075400000000, -0.0024716400000000 ] - [ 0.0003694300000000, 0.0012513400000000, 0.0024392900000000 ] - [ -0.0014201000000000, -0.0006166300000000, -0.0029001700000000 ] - [ 0.0847012100000000, -0.0144715900000000, 0.0461543300000000 ] - [ -0.0028552900000000, 0.0007271100000000, -0.0003754200000000 ] - [ 0.1005691400000000, 0.0665335900000000, 0.0490634200000000 ] - [ -0.0020533600000000, -0.0001824500000000, -0.0012469900000000 ] - [ 0.0014197400000000, 0.0006080600000000, -0.0041252700000000 ] - [ -0.0056276600000000, -0.0001283500000000, 0.0018481000000000 ] - [ 0.0090599000000000, 0.0041246100000000, -0.0023062000000000 ] - [ -0.0010352000000000, 0.0013305100000000, 0.0022814600000000 ] - [ -0.0071294600000000, -0.0012303800000000, 0.0028546100000000 ] - [ 0.0079514900000000, -0.0045643000000000, -0.0039937400000000 ] - [ -0.0019702400000000, -0.0001144000000000, -0.0013293400000000 ] - [ -0.0016716700000000, -0.0004784700000000, 0.0000281000000000 ] - [ -0.0004261000000000, -0.0010372000000000, -0.0017396300000000 ] - [ 0.0021080200000000, 0.0000732600000000, -0.0039091400000000 ] - [ -0.0001054800000000, 0.0006464900000000, 0.0020659300000000 ] - [ 0.0001322200000000, 0.0003786700000000, -0.0002411000000000 ] - [ -0.0021271300000000, -0.0004927300000000, 0.0004515500000000 ] - [ 0.0019364600000000, 0.0000587000000000, -0.0000764000000000 ] - [ -0.0019361800000000, -0.0003625700000000, 0.0009924900000000 ] - [ 0.0009719100000000, 0.0001867000000000, -0.0007047500000000 ] - [ -0.0007606600000000, 0.0001305700000000, -0.0004647800000000 ] - [ 0.0026768300000000, -0.0013064200000000, 0.0006843800000000 ] - [ -0.0018552700000000, 0.0001885000000000, -0.0001524900000000 ] - [ -0.0002476300000000, -0.0025907600000000, -0.0021140600000000 ] - [ 0.0024054300000000, -0.0011045000000000, 0.0015438700000000 ] - [ -0.0018957200000000, 0.0006248700000000, -0.0003668600000000 ] - [ 0.0005375100000000, -0.0002389700000000, -0.0007993600000000 ] - [ 0.0021190600000000, 0.0010774600000000, -0.0008172400000000 ] - [ 0.0018060400000000, 0.0026301200000000, 0.0016931400000000 ] - [ -0.0005512100000000, -0.0001281000000000, -0.0006230600000000 ] - [ -0.0187133900000000, 0.0135707400000000, 0.0021753900000000 ] - [ -0.0004061500000000, -0.0000862500000000, 0.0012174700000000 ] - [ -0.0005053000000000, 0.0000125100000000, 0.0010881300000000 ] - [ 0.0006067300000000, -0.0000684800000000, 0.0001525800000000 ] - [ 0.0012974400000000, 0.0011432800000000, 0.0007709700000000 ] - [ -0.2242286000000000, -0.0704436400000000, -0.1698597200000000 ] - [ -0.0002339800000000, 0.0002600400000000, 0.0008964100000000 ] - [ 0.0001411400000000, -0.0001148100000000, 0.0012753100000000 ] - [ 0.0007109900000000, 0.0001331900000000, -0.0001338500000000 ] - [ 0.0011171100000000, 0.0007168700000000, -0.0006471200000000 ] - [ 0.0164122400000000, 0.0101466600000000, 0.0206116400000000 ] - [ 0.0008106400000000, -0.0000423400000000, -0.0000316200000000 ] - [ 0.0001719700000000, -0.0012435400000000, -0.0015308000000000 ] - [ 0.0003337300000000, 0.0012451000000000, 0.0011069300000000 ] - [ 0.0028661700000000, 0.0009513000000000, -0.0004325400000000 ] - [ 0.0027215000000000, -0.0008613000000000, -0.0004378300000000 ] - [ 0.0001351900000000, 0.0001894000000000, 0.0008691300000000 ] - [ -0.0107269700000000, 0.0000127900000000, 0.0030942000000000 ] - [ 0.0000775500000000, -0.0002478100000000, -0.0005135900000000 ] - [ -0.0015120300000000, -0.0028386800000000, -0.0036900800000000 ] - [ -0.0003048900000000, 0.0004751900000000, 0.0015549200000000 ] - [ 0.0281326300000000, -0.0017915600000000, 0.0220169900000000 ] - [ 0.0008297700000000, 0.0001048900000000, 0.0020608300000000 ] - [ -0.0009857500000000, 0.0012537100000000, -0.0009258800000000 ] - [ -0.0000311800000000, 0.0000517100000000, -0.0008956800000000 ] - [ -0.0018519700000000, -0.0004454000000000, 0.0024213200000000 ] - [ -0.0009560300000000, -0.0012547200000000, 0.0006191100000000 ] - [ -0.0011267500000000, -0.0003649900000000, 0.0013271700000000 ] - [ -0.0107461200000000, 0.0016096900000000, 0.0049960100000000 ] - [ 0.0006568700000000, -0.0003291800000000, -0.0019138500000000 ] - [ 0.0004939400000000, -0.0000888400000000, 0.0004593900000000 ] - [ 0.0014054200000000, 0.0002414900000000, 0.0004015300000000 ] - [ 0.0022008600000000, 0.0001355900000000, 0.0010638700000000 ] - [ 0.0065449100000000, 0.0020447800000000, -0.0015209200000000 ] - [ 0.0005006800000000, 0.0001457200000000, 0.0003208800000000 ] - [ 0.0005719300000000, 0.0002323700000000, 0.0005924800000000 ] - [ 0.0034821400000000, -0.0006938000000000, -0.0027250300000000 ] - [ -0.0005164000000000, 0.0003313300000000, 0.0018339000000000 ] - [ 0.0178562200000000, -0.0206996600000000, 0.0195222300000000 ] - [ -0.0019300400000000, -0.0002206100000000, 0.0009707100000000 ] - [ 0.0012316700000000, -0.0000959500000000, 0.0011666300000000 ] - [ 0.0012101600000000, -0.0008416100000000, 0.0005104300000000 ] - [ 0.0013730200000000, -0.0013573400000000, -0.0005223700000000 ] - [ 0.0002960000000000, -0.0001447200000000, -0.0000748900000000 ] - [ -0.0030161300000000, -0.0009814400000000, 0.0011741800000000 ] - [ 0.0004032800000000, 0.0002791700000000, 0.0000999500000000 ] - [ 0.0002801300000000, -0.0001416300000000, 0.0002183400000000 ] - [ -0.0005499800000000, -0.0005763900000000, 0.0001059700000000 ] - [ -0.0003773400000000, 0.0000772700000000, 0.0000277000000000 ] - [ 0.0008809300000000, 0.0001779000000000, 0.0002774400000000 ] - [ 0.0002435400000000, 0.0002775500000000, 0.0003067300000000 ] - [ -0.0000265500000000, -0.0002021500000000, 0.0003392100000000 ] - [ -0.0009515300000000, -0.0001097300000000, 0.0008664300000000 ] - [ 0.0071807200000000, 0.0235463800000000, 0.0057571700000000 ] - [ 0.0010155600000000, 0.0009191200000000, -0.0004105400000000 ] - [ -0.0007389400000000, -0.0002137600000000, 0.0003925700000000 ] - [ 0.0033547600000000, -0.0036892200000000, -0.0024678900000000 ] - [ 0.0000286800000000, -0.0007569200000000, -0.0019527100000000 ] - [ -0.0006283100000000, 0.0001230300000000, -0.0001789600000000 ] - [ -0.0010168800000000, 0.0014249600000000, -0.0006766600000000 ] - [ -0.0002548800000000, -0.0003956700000000, 0.0000805100000000 ] - [ 0.0010965500000000, -0.0000627600000000, -0.0008379400000000 ] - [ 0.0000825000000000, 0.0002649400000000, 0.0008910700000000 ] - [ 0.0010615000000000, 0.0006462200000000, 0.0004653600000000 ] - [ 0.0002438700000000, 0.0001359800000000, 0.0000137300000000 ] - [ 0.0006379400000000, -0.0006062600000000, -0.0003541100000000 ] - [ -0.0001010600000000, -0.0000073800000000, -0.0003626800000000 ] - [ 0.0020977800000000, -0.0001356000000000, -0.0004503800000000 ] - [ 0.0023783600000000, -0.0037232600000000, 0.0023173000000000 ] - [ 0.0001097700000000, 0.0001007400000000, 0.0003174900000000 ] - [ 0.0005990500000000, 0.0004427300000000, -0.0005459800000000 ] - [ 0.0007123300000000, -0.0002889300000000, 0.0003570300000000 ] - [ 0.0012147900000000, -0.0001292700000000, -0.0007915300000000 ] - [ 0.0007944000000000, 0.0018673800000000, 0.0016398000000000 ] - [ -0.0004034300000000, 0.0003112000000000, 0.0001328300000000 ] - [ -0.0014834900000000, -0.0000623700000000, -0.0009171300000000 ] - [ -0.0012664900000000, -0.0000195900000000, -0.0010323700000000 ] - [ -0.0005541200000000, -0.0003251700000000, -0.0005012300000000 ] - [ -0.0002934600000000, 0.0003108800000000, 0.0003899800000000 ] - [ -0.0002901800000000, -0.0000893700000000, 0.0002746400000000 ] - [ -0.0010905600000000, 0.0004253000000000, 0.0002308100000000 ] - [ 0.0007973800000000, -0.0000271800000000, 0.0006640700000000 ] - [ 0.0004713800000000, -0.0001443100000000, -0.0001384500000000 ] - [ 0.0005757300000000, -0.0005589200000000, 0.0001282900000000 ] - [ -0.0000821400000000, 0.0001040000000000, 0.0004304900000000 ] - [ -0.0025130300000000, 0.0015755300000000, -0.0012304800000000 ] - [ -0.0009074600000000, 0.0005249400000000, 0.0004147400000000 ] - [ -0.0004546400000000, 0.0003723700000000, 0.0003832300000000 ] - [ 0.0007352800000000, 0.0006871400000000, 0.0002506500000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0049012400000000, 0.0054852100000000, -0.0027243000000000 ] - [ 0.0001465900000000, 0.0003510100000000, 0.0006064600000000 ] - [ -0.0002646800000000, 0.0000887000000000, 0.0004188000000000 ] - [ 0.0051029900000000, -0.0057831000000000, 0.0012763900000000 ] - [ 0.0042615400000000, 0.0041808800000000, -0.0036974400000000 ] - [ 0.0002123600000000, 0.0003797500000000, 0.0012915600000000 ] - [ 0.0001304000000000, -0.0011013100000000, 0.0022337400000000 ] - [ -0.0003735100000000, -0.0012618700000000, -0.0026938600000000 ] - [ 0.0014275400000000, 0.0007563900000000, 0.0033693900000000 ] - [ -0.0828249700000000, 0.0136491300000000, -0.0422325200000000 ] - [ 0.0027372800000000, -0.0007780200000000, 0.0001124700000000 ] - [ -0.1022568700000000, -0.0698605800000000, -0.0515671900000000 ] - [ 0.0019283800000000, 0.0002334000000000, 0.0015122400000000 ] - [ -0.0012823100000000, -0.0005573600000000, 0.0043971600000000 ] - [ 0.0061593400000000, 0.0001273100000000, -0.0018531800000000 ] - [ -0.0088449800000000, -0.0041055200000000, 0.0019631900000000 ] - [ 0.0010515300000000, -0.0014650900000000, -0.0027532200000000 ] - [ 0.0072687600000000, 0.0011950100000000, -0.0025962900000000 ] - [ -0.0081191400000000, 0.0046668100000000, 0.0037487800000000 ] - [ 0.0014402000000000, 0.0001160700000000, 0.0013319900000000 ] - [ 0.0017956900000000, 0.0005305200000000, -0.0003008200000000 ] - [ 0.0004258300000000, 0.0011831600000000, 0.0012603400000000 ] - [ -0.0015934500000000, -0.0000687900000000, 0.0039016000000000 ] - [ 0.0001069300000000, -0.0007936400000000, -0.0015834100000000 ] - [ -0.0001334400000000, -0.0002334700000000, 0.0007165300000000 ] - [ 0.0015952400000000, 0.0004913500000000, -0.0004516300000000 ] - [ -0.0020645900000000, -0.0001123600000000, -0.0001897300000000 ] - [ 0.0018092800000000, 0.0003118800000000, -0.0007255700000000 ] - [ -0.0010981700000000, -0.0001375500000000, 0.0009671600000000 ] - [ 0.0008863200000000, -0.0000811700000000, 0.0007293600000000 ] - [ -0.0021447500000000, 0.0013069000000000, -0.0006840700000000 ] - [ 0.0019817400000000, -0.0002417700000000, -0.0001138300000000 ] - [ 0.0002456700000000, 0.0024406000000000, 0.0016362800000000 ] - [ -0.0022777400000000, 0.0010543300000000, -0.0012746600000000 ] - [ 0.0017674400000000, -0.0005742000000000, 0.0000978400000000 ] - [ -0.0010706100000000, 0.0002366700000000, 0.0007988800000000 ] - [ -0.0019888500000000, -0.0010251300000000, 0.0005457000000000 ] - [ -0.0018198900000000, -0.0024925800000000, -0.0021727500000000 ] - [ 0.0010844600000000, 0.0001272600000000, 0.0006227800000000 ] - [ 0.0187825600000000, -0.0137820800000000, -0.0017116000000000 ] - [ 0.0005375300000000, 0.0002019500000000, -0.0013239600000000 ] - [ 0.0006361100000000, -0.0001333500000000, -0.0009814300000000 ] - [ -0.0004940100000000, -0.0001447600000000, -0.0001649400000000 ] - [ -0.0012841100000000, -0.0005593200000000, -0.0008887600000000 ] - [ 0.2234258200000000, 0.0748139600000000, 0.1689287500000000 ] - [ 0.0001148600000000, -0.0000476100000000, -0.0008859800000000 ] - [ -0.0001435400000000, 0.0003584300000000, -0.0015759700000000 ] - [ -0.0007120900000000, -0.0000281100000000, 0.0001354300000000 ] - [ -0.0010011900000000, -0.0009299700000000, 0.0006582600000000 ] - [ -0.0162210800000000, -0.0099663100000000, -0.0203141400000000 ] - [ -0.0006562600000000, -0.0001577600000000, -0.0002185000000000 ] - [ -0.0001723900000000, 0.0010005500000000, 0.0012224300000000 ] - [ -0.0003339400000000, -0.0010036100000000, -0.0008004100000000 ] - [ -0.0027402600000000, -0.0008332900000000, 0.0005399900000000 ] - [ -0.0025966300000000, 0.0007448600000000, 0.0003296800000000 ] - [ -0.0001358000000000, -0.0001611700000000, -0.0003930000000000 ] - [ 0.0107510100000000, -0.0000321300000000, -0.0029189700000000 ] - [ -0.0000809800000000, 0.0000046000000000, 0.0008160800000000 ] - [ 0.0014865000000000, 0.0022340000000000, 0.0037717000000000 ] - [ 0.0002825400000000, 0.0001127900000000, -0.0016734900000000 ] - [ -0.0285882800000000, 0.0011958400000000, -0.0227112800000000 ] - [ -0.0008304400000000, -0.0000722000000000, -0.0025327500000000 ] - [ 0.0008687700000000, -0.0014679600000000, 0.0009355700000000 ] - [ 0.0000292500000000, -0.0000776400000000, 0.0004163000000000 ] - [ 0.0016955500000000, 0.0006447700000000, -0.0021706300000000 ] - [ 0.0008380600000000, 0.0014654900000000, -0.0006303600000000 ] - [ 0.0009784000000000, 0.0001542600000000, -0.0015611900000000 ] - [ 0.0108768600000000, -0.0014281600000000, -0.0053809600000000 ] - [ -0.0006603100000000, 0.0002974500000000, 0.0023855900000000 ] - [ -0.0006196500000000, 0.0002055800000000, -0.0005685200000000 ] - [ -0.0015591200000000, -0.0000415100000000, -0.0006484300000000 ] - [ -0.0022074100000000, -0.0002427100000000, -0.0010687900000000 ] - [ -0.0065888600000000, -0.0026403700000000, 0.0014088700000000 ] - [ -0.0003856100000000, 0.0000672200000000, -0.0003084400000000 ] - [ -0.0006981200000000, -0.0003495000000000, -0.0004846200000000 ] - [ -0.0036409100000000, 0.0004941700000000, 0.0029778100000000 ] - [ 0.0005133500000000, -0.0002342500000000, -0.0018459800000000 ] - [ -0.0177497600000000, 0.0203655000000000, -0.0190934700000000 ] - [ 0.0017933200000000, 0.0000037900000000, -0.0009700200000000 ] - [ -0.0010766200000000, 0.0002965600000000, -0.0009181400000000 ] - [ -0.0010922400000000, 0.0010533300000000, -0.0005203300000000 ] - [ -0.0013635300000000, 0.0007755300000000, 0.0006381300000000 ] - [ -0.0003061800000000, 0.0007266800000000, 0.0001939700000000 ] - [ 0.0030461900000000, 0.0015703900000000, -0.0010612900000000 ] - [ -0.0002779500000000, -0.0001625000000000, -0.0002098300000000 ] - [ -0.0001550700000000, 0.0000245800000000, -0.0001103500000000 ] - [ 0.0006675000000000, 0.0003635700000000, -0.0001178600000000 ] - [ 0.0003935900000000, 0.0005067900000000, -0.0001457100000000 ] - [ -0.0007250600000000, -0.0003773800000000, -0.0000284100000000 ] - [ -0.0003583100000000, -0.0000628200000000, -0.0002947800000000 ] - [ 0.0000269400000000, 0.0004433500000000, -0.0006438600000000 ] - [ 0.0009491800000000, 0.0002147900000000, -0.0008639400000000 ] - [ -0.0070686900000000, -0.0241706600000000, -0.0057636100000000 ] - [ -0.0011405000000000, -0.0010346600000000, 0.0003023100000000 ] - [ 0.0008959500000000, 0.0000158700000000, -0.0006422200000000 ] - [ -0.0033763100000000, 0.0034682000000000, 0.0021667200000000 ] - [ -0.0000256600000000, 0.0009997400000000, 0.0022578800000000 ] - [ 0.0007543600000000, -0.0000071900000000, 0.0002862100000000 ] - [ 0.0011418000000000, -0.0015412100000000, 0.0005666600000000 ] - [ 0.0002572400000000, 0.0004266600000000, 0.0003949000000000 ] - [ -0.0010963100000000, -0.0000422300000000, 0.0008369100000000 ] - [ -0.0000813200000000, -0.0005056900000000, -0.0005855100000000 ] - [ -0.0010747400000000, -0.0012272800000000, -0.0003468900000000 ] - [ -0.0002592200000000, 0.0004472200000000, -0.0001308600000000 ] - [ -0.0006232700000000, 0.0000227800000000, 0.0002347200000000 ] - [ 0.0001021600000000, 0.0000353800000000, -0.0001138100000000 ] - [ -0.0022120000000000, -0.0000828400000000, 0.0004635300000000 ] - [ -0.0023851800000000, 0.0037151300000000, -0.0028108100000000 ] - [ -0.0002665100000000, 0.0000986800000000, -0.0000679700000000 ] - [ -0.0007147800000000, -0.0002297900000000, 0.0005352400000000 ] - [ -0.0008691600000000, 0.0000898700000000, -0.0006069900000000 ] - [ -0.0010583900000000, 0.0003284900000000, 0.0005416200000000 ] - [ -0.0007924800000000, -0.0018912100000000, -0.0011615200000000 ] - [ 0.0002777600000000, -0.0001953500000000, -0.0002408400000000 ] - [ 0.0013266600000000, 0.0002607200000000, 0.0006669900000000 ] - [ 0.0012659300000000, -0.0000863300000000, 0.0010308800000000 ] - [ 0.0005377900000000, -0.0002586600000000, 0.0003831900000000 ] - [ 0.0004088600000000, -0.0000959700000000, -0.0003763200000000 ] - [ 0.0001642500000000, -0.0000261600000000, -0.0001647200000000 ] - [ 0.0009344900000000, -0.0006250600000000, 0.0000176000000000 ] - [ -0.0007962000000000, 0.0001322300000000, -0.0006628700000000 ] - [ -0.0005971200000000, 0.0002618700000000, 0.0002477000000000 ] - [ -0.0006923900000000, 0.0003469500000000, -0.0001410700000000 ] - [ 0.0002386400000000, 0.0000953900000000, -0.0001803900000000 ] - [ 0.0026357700000000, -0.0013665000000000, 0.0012179600000000 ] - [ 0.0009226600000000, -0.0011066700000000, -0.0002980500000000 ] - [ 0.0004391700000000, 0.0002096600000000, -0.0002642500000000 ] - [ -0.0007202600000000, -0.0001045700000000, -0.0001340200000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0035977300000000, -0.0031899000000000, 0.0013932200000000 ] - [ -0.0001117000000000, -0.0001931300000000, 0.0000044000000000 ] - [ 0.0005597300000000, -0.0004395800000000, -0.0005536500000000 ] - [ 0.0014465800000000, -0.0013844500000000, 0.0006272300000000 ] - [ -0.0038640600000000, -0.0033356800000000, 0.0032273700000000 ] - [ -0.0002410400000000, 0.0000295400000000, -0.0004463200000000 ] - [ 0.0000463000000000, 0.0000341100000000, -0.0000875600000000 ] - [ 0.0014448100000000, -0.0012741200000000, -0.0003859700000000 ] - [ -0.0005775400000000, 0.0014693700000000, 0.0001012700000000 ] - [ -0.0249698400000000, 0.0539887600000000, -0.0283265500000000 ] - [ -0.0004605400000000, 0.0006632500000000, -0.0000494400000000 ] - [ 0.0772053000000000, 0.1424933900000000, 0.0663638700000000 ] - [ -0.0002833500000000, 0.0002968600000000, -0.0002017700000000 ] - [ -0.0001779000000000, 0.0010643400000000, -0.0019642700000000 ] - [ -0.0006525400000000, 0.0020991100000000, 0.0007909400000000 ] - [ 0.0094845300000000, 0.0091853500000000, -0.0057295700000000 ] - [ -0.0003099900000000, 0.0020974000000000, 0.0015787700000000 ] - [ -0.0010137800000000, 0.0019226700000000, -0.0006208000000000 ] - [ 0.0012010800000000, 0.0017696900000000, -0.0054544200000000 ] - [ -0.0004944800000000, 0.0003052100000000, -0.0002618600000000 ] - [ 0.0000361200000000, 0.0005773300000000, -0.0004468800000000 ] - [ -0.0001359400000000, -0.0011172600000000, -0.0012098100000000 ] - [ -0.0000388300000000, 0.0007316300000000, -0.0020043500000000 ] - [ -0.0001148300000000, -0.0012779400000000, 0.0000675800000000 ] - [ 0.0000673800000000, -0.0005687900000000, -0.0001393600000000 ] - [ -0.0007219000000000, -0.0011058500000000, -0.0001307400000000 ] - [ 0.0009310400000000, -0.0014088400000000, 0.0001939500000000 ] - [ -0.0005387600000000, -0.0008966800000000, 0.0006357300000000 ] - [ -0.0000377200000000, -0.0003537000000000, -0.0000495200000000 ] - [ 0.0000734300000000, -0.0002054900000000, -0.0000088400000000 ] - [ 0.0008614700000000, -0.0025342600000000, -0.0003096600000000 ] - [ -0.0005530800000000, -0.0006223900000000, -0.0003348100000000 ] - [ -0.0000983500000000, -0.0024498000000000, -0.0017886500000000 ] - [ 0.0007149800000000, -0.0027341600000000, 0.0010729800000000 ] - [ -0.0004074100000000, -0.0005020500000000, 0.0002579400000000 ] - [ -0.0001861100000000, -0.0005500300000000, -0.0000973200000000 ] - [ 0.0001930900000000, -0.0009800500000000, 0.0002503000000000 ] - [ 0.0012066400000000, 0.0020000800000000, 0.0008809200000000 ] - [ 0.0001157200000000, -0.0003123400000000, -0.0001469700000000 ] - [ 0.0002057700000000, 0.0028190100000000, 0.0029998200000000 ] - [ 0.0001763900000000, -0.0003265400000000, 0.0005957600000000 ] - [ 0.0002283600000000, -0.0004786800000000, 0.0003883300000000 ] - [ -0.0000318600000000, -0.0003272900000000, -0.0000579800000000 ] - [ 0.0000330200000000, 0.0000090400000000, 0.0000638200000000 ] - [ -0.0701468200000000, -0.2016045200000000, -0.0646806900000000 ] - [ 0.0000020200000000, 0.0000232600000000, 0.0004160500000000 ] - [ 0.0000320100000000, -0.0002450300000000, 0.0001429500000000 ] - [ -0.0000131300000000, -0.0000401400000000, 0.0001435000000000 ] - [ 0.0006347200000000, 0.0005618800000000, -0.0003932000000000 ] - [ 0.0212778800000000, 0.0029460800000000, 0.0174994300000000 ] - [ 0.0001360100000000, -0.0002522200000000, -0.0000764200000000 ] - [ -0.0000886200000000, 0.0004165300000000, 0.0001226200000000 ] - [ 0.0002166900000000, 0.0009777900000000, 0.0008887400000000 ] - [ -0.0003470500000000, -0.0008002400000000, -0.0000773800000000 ] - [ 0.0013394200000000, -0.0011203200000000, -0.0002278400000000 ] - [ 0.0000612600000000, 0.0002443000000000, 0.0005166100000000 ] - [ -0.0024425800000000, 0.0010585600000000, 0.0185812800000000 ] - [ -0.0000492800000000, -0.0004662100000000, -0.0002403100000000 ] - [ -0.0019358300000000, -0.0035494500000000, -0.0016668200000000 ] - [ 0.0005028100000000, -0.0004072900000000, 0.0004151300000000 ] - [ -0.0038129200000000, -0.0071060500000000, -0.0037172200000000 ] - [ -0.0000518900000000, -0.0003619200000000, -0.0008054200000000 ] - [ -0.0002751200000000, 0.0014955700000000, -0.0005851400000000 ] - [ -0.0001092600000000, 0.0003690800000000, -0.0003271800000000 ] - [ -0.0006174900000000, -0.0003635800000000, 0.0012161700000000 ] - [ 0.0000408800000000, 0.0006294200000000, -0.0003237000000000 ] - [ 0.0001802500000000, -0.0017292400000000, 0.0016671000000000 ] - [ -0.0014201100000000, -0.0060482800000000, 0.0019144300000000 ] - [ 0.0007060000000000, -0.0006140700000000, -0.0013223800000000 ] - [ 0.0001028300000000, -0.0001552600000000, 0.0000464300000000 ] - [ 0.0000591400000000, -0.0003187600000000, -0.0001391200000000 ] - [ 0.0003501100000000, -0.0003699600000000, 0.0003286600000000 ] - [ -0.0004584600000000, -0.0013374900000000, -0.0001416400000000 ] - [ 0.0001517900000000, 0.0000293200000000, 0.0000575800000000 ] - [ -0.0000367600000000, -0.0001592700000000, 0.0001169100000000 ] - [ 0.0005035400000000, -0.0008513700000000, -0.0003052200000000 ] - [ 0.0006515600000000, -0.0004344600000000, 0.0014098800000000 ] - [ -0.0170061500000000, -0.0002317600000000, -0.0127215300000000 ] - [ -0.0022381500000000, -0.0006123900000000, 0.0014615200000000 ] - [ 0.0002715400000000, -0.0000504700000000, 0.0003452800000000 ] - [ -0.0001112200000000, 0.0004388100000000, -0.0002509200000000 ] - [ 0.0004771300000000, -0.0010086300000000, -0.0001709500000000 ] - [ 0.0000865800000000, -0.0001850300000000, -0.0000197000000000 ] - [ -0.0015130100000000, -0.0012442300000000, 0.0008169800000000 ] - [ 0.0001888800000000, 0.0002534100000000, -0.0000226500000000 ] - [ 0.0000072600000000, 0.0001061900000000, 0.0001195800000000 ] - [ -0.0000917100000000, 0.0002158800000000, -0.0000432300000000 ] - [ 0.0001507200000000, 0.0005552800000000, 0.0000325900000000 ] - [ 0.0003548100000000, 0.0002966000000000, 0.0002195500000000 ] - [ 0.0000056000000000, 0.0002153900000000, 0.0001146900000000 ] - [ -0.0000227500000000, 0.0002223100000000, -0.0000207500000000 ] - [ -0.0000361300000000, 0.0002368700000000, -0.0000054000000000 ] - [ 0.0193921600000000, 0.0133268100000000, 0.0076916100000000 ] - [ 0.0006385200000000, 0.0009324600000000, -0.0002224200000000 ] - [ -0.0000322200000000, 0.0002375300000000, -0.0001436300000000 ] - [ -0.0015463200000000, -0.0007742200000000, -0.0016808400000000 ] - [ 0.0000685000000000, -0.0008314900000000, -0.0012408900000000 ] - [ 0.0000525300000000, 0.0013846800000000, 0.0002121400000000 ] - [ -0.0005100800000000, 0.0016477900000000, -0.0003388700000000 ] - [ -0.0001692100000000, -0.0003462900000000, 0.0001577200000000 ] - [ 0.0003343100000000, 0.0001377600000000, -0.0002821200000000 ] - [ 0.0000727100000000, 0.0002403800000000, 0.0006841500000000 ] - [ 0.0007261800000000, 0.0006411200000000, 0.0004107000000000 ] - [ -0.0001836000000000, 0.0005389200000000, 0.0000164800000000 ] - [ -0.0001402900000000, 0.0001700800000000, -0.0001493200000000 ] - [ -0.0001307400000000, 0.0003855000000000, 0.0001303200000000 ] - [ 0.0012305500000000, -0.0009868300000000, 0.0003313400000000 ] - [ 0.0001365900000000, -0.0004896900000000, -0.0007086300000000 ] - [ -0.0000789300000000, 0.0001757600000000, 0.0001767900000000 ] - [ -0.0002855200000000, -0.0001074500000000, 0.0001581100000000 ] - [ 0.0001072600000000, 0.0000112100000000, 0.0000143600000000 ] - [ 0.0003044300000000, 0.0003583400000000, -0.0002759800000000 ] - [ 0.0006829600000000, 0.0016410900000000, 0.0015608200000000 ] - [ -0.0001693700000000, 0.0003441100000000, -0.0000678300000000 ] - [ -0.0002356700000000, 0.0006524300000000, -0.0001764500000000 ] - [ -0.0005207700000000, 0.0005936900000000, -0.0005968300000000 ] - [ 0.0004181400000000, 0.0006810700000000, -0.0004126400000000 ] - [ 0.0000009900000000, 0.0002732800000000, 0.0001523500000000 ] - [ -0.0000229700000000, 0.0002407400000000, 0.0001434900000000 ] - [ -0.0006023000000000, 0.0008356200000000, 0.0003323700000000 ] - [ 0.0000421900000000, 0.0001742800000000, -0.0000305800000000 ] - [ -0.0002208000000000, 0.0006272500000000, 0.0000476300000000 ] - [ -0.0000147900000000, 0.0001014400000000, 0.0001069000000000 ] - [ 0.0000748800000000, 0.0002340200000000, 0.0001700800000000 ] - [ -0.0009649400000000, -0.0000920500000000, 0.0023604100000000 ] - [ -0.0008054000000000, 0.0007474900000000, 0.0003805100000000 ] - [ -0.0003790200000000, 0.0008648900000000, 0.0000245900000000 ] - [ 0.0004505800000000, 0.0008162500000000, 0.0000682000000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036268100000000, 0.0032296100000000, -0.0011676100000000 ] - [ 0.0001130400000000, 0.0001857900000000, 0.0002441600000000 ] - [ -0.0005655700000000, 0.0004540000000000, 0.0003178300000000 ] - [ -0.0014109600000000, 0.0013364900000000, -0.0008631500000000 ] - [ 0.0039002100000000, 0.0033851500000000, -0.0030195600000000 ] - [ 0.0002440500000000, -0.0000363900000000, 0.0007009600000000 ] - [ -0.0000452800000000, -0.0000297100000000, -0.0001430700000000 ] - [ -0.0014543700000000, 0.0012681200000000, 0.0001285800000000 ] - [ 0.0005922400000000, -0.0013295900000000, 0.0003960300000000 ] - [ 0.0241924100000000, -0.0532491200000000, 0.0281200100000000 ] - [ 0.0003442600000000, -0.0007191800000000, -0.0002152300000000 ] - [ -0.0815625100000000, -0.1456558700000000, -0.0702005900000000 ] - [ 0.0001662700000000, -0.0002420800000000, 0.0004802100000000 ] - [ 0.0003094500000000, -0.0010210500000000, 0.0022800600000000 ] - [ 0.0012139000000000, -0.0020964400000000, -0.0008055200000000 ] - [ -0.0094893700000000, -0.0093165100000000, 0.0055338300000000 ] - [ 0.0003034600000000, -0.0022491400000000, -0.0020651200000000 ] - [ 0.0011835300000000, -0.0019778700000000, 0.0008768300000000 ] - [ -0.0014195600000000, -0.0016288900000000, 0.0052654000000000 ] - [ -0.0000256400000000, -0.0003045800000000, 0.0002730000000000 ] - [ 0.0000946000000000, -0.0005219900000000, 0.0001775600000000 ] - [ 0.0001393200000000, 0.0012619000000000, 0.0007428200000000 ] - [ 0.0005662500000000, -0.0007336600000000, 0.0020503300000000 ] - [ 0.0001148100000000, 0.0011389700000000, 0.0003932300000000 ] - [ -0.0000687700000000, 0.0007097800000000, 0.0006194600000000 ] - [ 0.0002035500000000, 0.0011141700000000, 0.0001282500000000 ] - [ -0.0010702700000000, 0.0013598200000000, -0.0004625600000000 ] - [ 0.0004204900000000, 0.0008466900000000, -0.0003736000000000 ] - [ -0.0000950500000000, 0.0004062000000000, 0.0003244000000000 ] - [ 0.0000572400000000, 0.0002583300000000, 0.0002813200000000 ] - [ -0.0003461500000000, 0.0025500000000000, 0.0003043400000000 ] - [ 0.0006916100000000, 0.0005711400000000, 0.0000682000000000 ] - [ 0.0001014200000000, 0.0023327700000000, 0.0013269300000000 ] - [ -0.0005998400000000, 0.0026910500000000, -0.0008150900000000 ] - [ 0.0002908600000000, 0.0005508200000000, -0.0005251100000000 ] - [ -0.0003456100000000, 0.0005540600000000, 0.0001039700000000 ] - [ -0.0000773200000000, 0.0010254200000000, -0.0005136600000000 ] - [ -0.0012360500000000, -0.0018912800000000, -0.0013676400000000 ] - [ 0.0004165100000000, 0.0003144600000000, 0.0001512100000000 ] - [ -0.0001123800000000, -0.0030463200000000, -0.0025599600000000 ] - [ -0.0000493700000000, 0.0004422600000000, -0.0007213300000000 ] - [ -0.0001000800000000, 0.0003673200000000, -0.0002873800000000 ] - [ 0.0001470600000000, 0.0001096700000000, 0.0000491400000000 ] - [ -0.0000232100000000, 0.0005613600000000, -0.0001909400000000 ] - [ 0.0751588400000000, 0.2041364000000000, 0.0698002800000000 ] - [ -0.0001209200000000, 0.0001945400000000, -0.0004186600000000 ] - [ -0.0000336000000000, 0.0004835100000000, -0.0004624600000000 ] - [ 0.0000110200000000, 0.0001604400000000, -0.0001444500000000 ] - [ -0.0005232100000000, -0.0007848000000000, 0.0004058100000000 ] - [ -0.0212427000000000, -0.0029732500000000, -0.0174845600000000 ] - [ 0.0000204800000000, 0.0000640800000000, -0.0001730500000000 ] - [ 0.0000878700000000, -0.0006414100000000, -0.0004198600000000 ] - [ -0.0002184700000000, -0.0007496300000000, -0.0005857000000000 ] - [ 0.0004588700000000, 0.0009100200000000, 0.0001917700000000 ] - [ -0.0012252400000000, 0.0010099700000000, 0.0001182000000000 ] - [ -0.0000623000000000, -0.0002179300000000, -0.0000495600000000 ] - [ 0.0025360700000000, -0.0012852500000000, -0.0190084200000000 ] - [ 0.0000509800000000, 0.0002370000000000, 0.0005467400000000 ] - [ 0.0019428700000000, 0.0030021000000000, 0.0018103200000000 ] - [ -0.0005260900000000, 0.0009847900000000, -0.0005483600000000 ] - [ 0.0035923900000000, 0.0066538100000000, 0.0034338000000000 ] - [ 0.0000451300000000, 0.0003905300000000, 0.0003192500000000 ] - [ 0.0001631400000000, -0.0017240100000000, 0.0005995300000000 ] - [ 0.0001103600000000, -0.0003962500000000, -0.0001390500000000 ] - [ 0.0004727800000000, 0.0005598900000000, -0.0009941300000000 ] - [ -0.0001516900000000, -0.0003986400000000, 0.0003100200000000 ] - [ -0.0003394400000000, 0.0015563000000000, -0.0019461000000000 ] - [ 0.0016163500000000, 0.0062110500000000, -0.0023178300000000 ] - [ -0.0007070200000000, 0.0005927100000000, 0.0018093000000000 ] - [ -0.0002342900000000, 0.0002725400000000, -0.0001616000000000 ] - [ -0.0002230900000000, 0.0005088200000000, -0.0001087600000000 ] - [ -0.0003619800000000, 0.0002502400000000, -0.0003353200000000 ] - [ 0.0004048300000000, 0.0007549100000000, 0.0000320500000000 ] - [ -0.0000369400000000, 0.0001886800000000, -0.0000521900000000 ] - [ -0.0000946700000000, 0.0000442600000000, -0.0000078900000000 ] - [ -0.0006831800000000, 0.0006679100000000, 0.0005701900000000 ] - [ -0.0006591200000000, 0.0005449000000000, -0.0014449700000000 ] - [ 0.0170537600000000, 0.0003542200000000, 0.0129039500000000 ] - [ 0.0021512700000000, 0.0003888800000000, -0.0014928400000000 ] - [ -0.0001204400000000, 0.0002427100000000, -0.0001064000000000 ] - [ 0.0002213400000000, -0.0002129200000000, 0.0002404600000000 ] - [ -0.0004614100000000, 0.0004385600000000, 0.0002935400000000 ] - [ -0.0001018200000000, 0.0007631900000000, 0.0001426600000000 ] - [ 0.0015699500000000, 0.0018370500000000, -0.0007128100000000 ] - [ -0.0000622700000000, -0.0001399600000000, -0.0000916000000000 ] - [ 0.0001207100000000, -0.0002205100000000, -0.0000099900000000 ] - [ 0.0002113200000000, -0.0004328100000000, 0.0000345400000000 ] - [ -0.0001311700000000, 0.0000203600000000, -0.0001555200000000 ] - [ -0.0002007200000000, -0.0004871700000000, 0.0000271000000000 ] - [ -0.0001237600000000, 0.0000032800000000, -0.0001100800000000 ] - [ 0.0000228800000000, 0.0000125800000000, -0.0002903100000000 ] - [ 0.0000414100000000, -0.0001136400000000, -0.0000001800000000 ] - [ -0.0198525600000000, -0.0140581600000000, -0.0077419200000000 ] - [ -0.0007762400000000, -0.0010558400000000, 0.0001145400000000 ] - [ 0.0001951000000000, -0.0004260900000000, -0.0001064100000000 ] - [ 0.0015332600000000, 0.0005630800000000, 0.0013987700000000 ] - [ -0.0000648000000000, 0.0010773800000000, 0.0015657400000000 ] - [ 0.0000775000000000, -0.0012761700000000, -0.0000995200000000 ] - [ 0.0006462300000000, -0.0017741000000000, 0.0002312300000000 ] - [ 0.0001731900000000, 0.0003800100000000, 0.0003118700000000 ] - [ -0.0003402400000000, -0.0002578800000000, 0.0002867200000000 ] - [ -0.0000736700000000, -0.0004761600000000, -0.0003821400000000 ] - [ -0.0007530200000000, -0.0012225500000000, -0.0002921400000000 ] - [ 0.0001646700000000, 0.0000360700000000, -0.0001380000000000 ] - [ 0.0001562200000000, -0.0007430900000000, 0.0000306400000000 ] - [ 0.0001322400000000, -0.0003610900000000, -0.0006043400000000 ] - [ -0.0013663500000000, 0.0007727800000000, -0.0003222700000000 ] - [ -0.0001498000000000, 0.0004882200000000, 0.0002256000000000 ] - [ -0.0000794500000000, 0.0000142500000000, 0.0000673700000000 ] - [ 0.0001678000000000, 0.0003257400000000, -0.0001644700000000 ] - [ -0.0002700100000000, -0.0001991200000000, -0.0002640100000000 ] - [ -0.0001532100000000, -0.0001674600000000, 0.0000332200000000 ] - [ -0.0006883500000000, -0.0016803400000000, -0.0010987700000000 ] - [ 0.0000435500000000, -0.0002318900000000, -0.0000451600000000 ] - [ 0.0000861000000000, -0.0004620200000000, -0.0000656200000000 ] - [ 0.0005280000000000, -0.0007146600000000, 0.0006030300000000 ] - [ -0.0004340200000000, -0.0012561400000000, 0.0002965600000000 ] - [ 0.0001172500000000, -0.0000543100000000, -0.0001468700000000 ] - [ -0.0001044300000000, -0.0003551800000000, -0.0000330300000000 ] - [ 0.0004490000000000, -0.0010282200000000, -0.0000848200000000 ] - [ -0.0000462600000000, -0.0000523000000000, 0.0000265500000000 ] - [ 0.0000907800000000, -0.0005137200000000, 0.0000665600000000 ] - [ -0.0001054000000000, -0.0003180500000000, -0.0001167800000000 ] - [ 0.0000828800000000, -0.0000436500000000, 0.0000730500000000 ] - [ 0.0011019000000000, 0.0002925800000000, -0.0023643100000000 ] - [ 0.0008303300000000, -0.0013279700000000, -0.0002635600000000 ] - [ 0.0003631000000000, -0.0002887400000000, 0.0000945300000000 ] - [ -0.0004363700000000, -0.0002428900000000, 0.0000503500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042488100000000, -0.0046307500000000, 0.0039599700000000 ] - [ -0.0001753700000000, 0.0000186200000000, -0.0013290000000000 ] - [ 0.0013508100000000, -0.0012188900000000, -0.0016451000000000 ] - [ -0.0035652300000000, 0.0042822300000000, -0.0006146500000000 ] - [ -0.0011968000000000, -0.0014584900000000, 0.0027726700000000 ] - [ -0.0005838200000000, -0.0005662200000000, -0.0018136700000000 ] - [ -0.0003820100000000, 0.0012697100000000, -0.0024859200000000 ] - [ 0.0016090600000000, -0.0003310600000000, 0.0026681400000000 ] - [ -0.0023810600000000, 0.0008041900000000, -0.0032535800000000 ] - [ 0.0548934700000000, -0.0163706400000000, 0.0901111400000000 ] - [ -0.0002431800000000, -0.0000740600000000, -0.0008470800000000 ] - [ 0.0532209600000000, 0.0588288000000000, 0.0935921700000000 ] - [ -0.0013154100000000, -0.0000375500000000, -0.0019689500000000 ] - [ -0.0012972800000000, 0.0022763600000000, -0.0086426600000000 ] - [ -0.0039013000000000, 0.0001132100000000, 0.0024896800000000 ] - [ 0.0167471800000000, 0.0101399300000000, -0.0169655900000000 ] - [ 0.0054606300000000, 0.0050667000000000, 0.0011690600000000 ] - [ -0.0050244400000000, -0.0018517800000000, 0.0041667800000000 ] - [ 0.0156501100000000, -0.0161554100000000, -0.0146558800000000 ] - [ -0.0013022100000000, -0.0001668000000000, -0.0020803900000000 ] - [ 0.0004166700000000, -0.0007499700000000, 0.0001738300000000 ] - [ -0.0005115600000000, -0.0008296400000000, -0.0015771100000000 ] - [ -0.0002855000000000, 0.0002335000000000, -0.0088469900000000 ] - [ 0.0002044700000000, -0.0004802300000000, 0.0023356500000000 ] - [ 0.0002246900000000, -0.0002795300000000, -0.0009761100000000 ] - [ -0.0009907800000000, -0.0002674500000000, 0.0006946400000000 ] - [ 0.0009844500000000, 0.0003466200000000, 0.0001720100000000 ] - [ -0.0008984900000000, -0.0001517900000000, 0.0013085000000000 ] - [ 0.0004353300000000, 0.0002943100000000, -0.0013533700000000 ] - [ -0.0001668900000000, 0.0002214700000000, -0.0007812100000000 ] - [ 0.0010706500000000, -0.0007912700000000, 0.0011729300000000 ] - [ -0.0011558400000000, 0.0003411200000000, 0.0000342900000000 ] - [ -0.0004938700000000, -0.0013077700000000, -0.0006269000000000 ] - [ 0.0013311700000000, -0.0004629500000000, 0.0021554700000000 ] - [ -0.0012621300000000, 0.0003731800000000, -0.0003649700000000 ] - [ -0.0001423800000000, -0.0005885500000000, -0.0012184600000000 ] - [ 0.0012388900000000, 0.0008169200000000, -0.0008953000000000 ] - [ 0.0051636200000000, 0.0040918000000000, -0.0002347300000000 ] - [ 0.0001109500000000, -0.0002430700000000, -0.0007748300000000 ] - [ -0.0186891200000000, 0.0149395500000000, 0.0055391700000000 ] - [ 0.0005967500000000, 0.0001210800000000, 0.0023610800000000 ] - [ 0.0001772900000000, -0.0006041600000000, 0.0019960700000000 ] - [ -0.0000915700000000, 0.0000230200000000, 0.0002577100000000 ] - [ 0.0011654200000000, 0.0008726100000000, 0.0008536700000000 ] - [ -0.1704298400000000, -0.0649080700000000, -0.2651021400000000 ] - [ 0.0004758600000000, 0.0003726300000000, 0.0019996500000000 ] - [ 0.0001647200000000, -0.0005393200000000, 0.0019218500000000 ] - [ -0.0000620800000000, 0.0001791600000000, 0.0004812500000000 ] - [ 0.0007643900000000, 0.0004844800000000, -0.0007372400000000 ] - [ 0.0204439500000000, 0.0085669000000000, 0.0107156000000000 ] - [ -0.0000187400000000, -0.0001477200000000, 0.0005435300000000 ] - [ 0.0000493100000000, -0.0008066500000000, -0.0015250500000000 ] - [ 0.0003343400000000, 0.0010534100000000, 0.0008916500000000 ] - [ 0.0020825600000000, 0.0005665900000000, -0.0006209700000000 ] - [ 0.0022215800000000, -0.0007330900000000, -0.0006897300000000 ] - [ 0.0001729900000000, 0.0001500000000000, 0.0009695900000000 ] - [ -0.0048953600000000, 0.0191439000000000, 0.0307313200000000 ] - [ -0.0009170400000000, -0.0015665200000000, 0.0008104200000000 ] - [ -0.0075498500000000, -0.0044969500000000, 0.0014688600000000 ] - [ 0.0010979200000000, -0.0003303700000000, 0.0021002100000000 ] - [ 0.0357722400000000, -0.0025455000000000, 0.0165753800000000 ] - [ 0.0008517400000000, -0.0001489200000000, 0.0015226700000000 ] - [ -0.0006665700000000, 0.0008072200000000, -0.0010936100000000 ] - [ -0.0002943900000000, 0.0006084900000000, -0.0011244300000000 ] - [ -0.0023767100000000, -0.0010097900000000, 0.0046860500000000 ] - [ -0.0005095500000000, -0.0009111500000000, 0.0003875600000000 ] - [ 0.0013695100000000, -0.0019038600000000, 0.0055175900000000 ] - [ -0.0051283400000000, 0.0021350400000000, 0.0416795200000000 ] - [ -0.0005580700000000, -0.0014203200000000, -0.0024800700000000 ] - [ 0.0002945900000000, 0.0000483100000000, 0.0006370000000000 ] - [ 0.0004439700000000, 0.0000806700000000, -0.0002351500000000 ] - [ 0.0009812000000000, 0.0003367800000000, 0.0000926200000000 ] - [ 0.0065597900000000, 0.0017712200000000, -0.0020164500000000 ] - [ 0.0002694600000000, 0.0002291000000000, 0.0006316900000000 ] - [ 0.0004049300000000, 0.0001218900000000, 0.0007688800000000 ] - [ 0.0027766100000000, -0.0005387800000000, -0.0027318500000000 ] - [ 0.0019245500000000, 0.0021119100000000, 0.0068696000000000 ] - [ 0.0134696300000000, -0.0110737900000000, 0.0013692100000000 ] - [ -0.0043526000000000, 0.0005931200000000, 0.0038728400000000 ] - [ 0.0011212900000000, -0.0001285100000000, 0.0014605900000000 ] - [ 0.0008203600000000, -0.0005415400000000, 0.0002965400000000 ] - [ -0.0009378100000000, -0.0003959000000000, -0.0001018400000000 ] - [ -0.0012605100000000, 0.0006133200000000, -0.0000744300000000 ] - [ -0.0061862500000000, -0.0021207600000000, 0.0029483800000000 ] - [ 0.0001921400000000, 0.0001687300000000, 0.0001716900000000 ] - [ -0.0000652100000000, 0.0001459500000000, 0.0003354200000000 ] - [ -0.0002869200000000, -0.0006514600000000, 0.0000917300000000 ] - [ -0.0001063600000000, 0.0003272700000000, 0.0002894400000000 ] - [ 0.0002285000000000, -0.0000008300000000, -0.0001795100000000 ] - [ 0.0000842200000000, 0.0002063500000000, 0.0004176400000000 ] - [ -0.0000394700000000, -0.0001545200000000, 0.0006550800000000 ] - [ -0.0007160400000000, -0.0001620100000000, 0.0009059800000000 ] - [ -0.0001585600000000, 0.0012882300000000, -0.0088038400000000 ] - [ 0.0003532400000000, 0.0003140400000000, -0.0003638000000000 ] - [ -0.0004418500000000, -0.0000803000000000, 0.0003199500000000 ] - [ 0.0021055500000000, -0.0034000500000000, -0.0044691100000000 ] - [ -0.0010256300000000, -0.0011253300000000, -0.0010701800000000 ] - [ -0.0002040400000000, 0.0003428200000000, -0.0004133200000000 ] - [ -0.0004248900000000, 0.0005017200000000, -0.0005491300000000 ] - [ -0.0006577900000000, -0.0010318400000000, 0.0013731300000000 ] - [ 0.0007132300000000, -0.0001155500000000, -0.0007165400000000 ] - [ 0.0002019900000000, 0.0001986800000000, 0.0004335000000000 ] - [ 0.0005689100000000, 0.0001060900000000, 0.0001287300000000 ] - [ -0.0000795900000000, 0.0004006300000000, 0.0002246800000000 ] - [ 0.0000820700000000, -0.0001773800000000, -0.0005111100000000 ] - [ -0.0002755500000000, 0.0004815200000000, 0.0001717400000000 ] - [ 0.0009781300000000, 0.0003671800000000, -0.0009981900000000 ] - [ 0.0024289800000000, -0.0035806000000000, 0.0014145300000000 ] - [ -0.0002724800000000, 0.0000431600000000, 0.0006014900000000 ] - [ -0.0001083700000000, 0.0003821900000000, -0.0004420600000000 ] - [ 0.0004061400000000, -0.0002377900000000, 0.0002068600000000 ] - [ 0.0007449900000000, -0.0000560000000000, -0.0005674000000000 ] - [ 0.0003467500000000, 0.0007002500000000, 0.0003019200000000 ] - [ -0.0002446900000000, 0.0002707200000000, 0.0002670200000000 ] - [ -0.0008712000000000, 0.0000429200000000, -0.0006585500000000 ] - [ -0.0008911800000000, -0.0002332800000000, -0.0009984800000000 ] - [ -0.0001752700000000, -0.0000415700000000, -0.0006746500000000 ] - [ -0.0001187000000000, 0.0002781800000000, 0.0006115100000000 ] - [ -0.0000348900000000, 0.0003235600000000, 0.0004944200000000 ] - [ -0.0001818800000000, 0.0001122700000000, -0.0004813400000000 ] - [ 0.0005358400000000, -0.0000180300000000, 0.0005830800000000 ] - [ 0.0000340300000000, 0.0000788300000000, -0.0002516000000000 ] - [ 0.0004322100000000, -0.0005910300000000, 0.0000722800000000 ] - [ 0.0003859400000000, 0.0000490300000000, 0.0008757400000000 ] - [ -0.0039966900000000, 0.0040556000000000, 0.0010038700000000 ] - [ -0.0002846000000000, -0.0000300000000000, 0.0000743400000000 ] - [ -0.0002060400000000, 0.0003041800000000, 0.0004143000000000 ] - [ 0.0005737500000000, 0.0006339100000000, 0.0002594600000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0042390000000000, 0.0046309300000000, -0.0037112900000000 ] - [ 0.0001713400000000, -0.0000321300000000, 0.0015681200000000 ] - [ -0.0013543100000000, 0.0012308100000000, 0.0013983600000000 ] - [ 0.0035769400000000, -0.0043036200000000, 0.0003750100000000 ] - [ 0.0011488600000000, 0.0014286600000000, -0.0024876400000000 ] - [ 0.0005857600000000, 0.0005636300000000, 0.0020489100000000 ] - [ 0.0003853900000000, -0.0012642200000000, 0.0022348000000000 ] - [ -0.0016000300000000, 0.0003143200000000, -0.0028999000000000 ] - [ 0.0023638500000000, -0.0006440000000000, 0.0037329100000000 ] - [ -0.0506609200000000, 0.0152632900000000, -0.0856152100000000 ] - [ 0.0001099200000000, 0.0000287300000000, 0.0005752100000000 ] - [ -0.0560084100000000, -0.0620350800000000, -0.0950346000000000 ] - [ 0.0011860700000000, 0.0000879200000000, 0.0022308200000000 ] - [ 0.0013913400000000, -0.0022143800000000, 0.0088716700000000 ] - [ 0.0044314300000000, -0.0001065000000000, -0.0024812800000000 ] - [ -0.0166756100000000, -0.0102193900000000, 0.0167390100000000 ] - [ -0.0054690500000000, -0.0052161700000000, -0.0016514200000000 ] - [ 0.0051329600000000, 0.0018185800000000, -0.0039156500000000 ] - [ -0.0156339000000000, 0.0160398500000000, 0.0143048200000000 ] - [ 0.0007704100000000, 0.0001677000000000, 0.0020749600000000 ] - [ -0.0002842300000000, 0.0008002200000000, -0.0004326600000000 ] - [ 0.0005096400000000, 0.0009660000000000, 0.0011006700000000 ] - [ 0.0008302500000000, -0.0002317500000000, 0.0088366000000000 ] - [ -0.0002038300000000, 0.0003379900000000, -0.0018669500000000 ] - [ -0.0002226600000000, 0.0004168600000000, 0.0014477400000000 ] - [ 0.0004523700000000, 0.0002578900000000, -0.0006945300000000 ] - [ -0.0011034300000000, -0.0004009700000000, -0.0004482300000000 ] - [ 0.0007678500000000, 0.0000985800000000, -0.0010436600000000 ] - [ -0.0005618700000000, -0.0002441400000000, 0.0016182900000000 ] - [ 0.0002946100000000, -0.0001720300000000, 0.0010464400000000 ] - [ -0.0005291700000000, 0.0007729400000000, -0.0011708300000000 ] - [ 0.0012742900000000, -0.0003949700000000, -0.0003068100000000 ] - [ 0.0004932800000000, 0.0011416900000000, 0.0001267600000000 ] - [ -0.0011988100000000, 0.0004082300000000, -0.0018917600000000 ] - [ 0.0011334400000000, -0.0003245400000000, 0.0001040800000000 ] - [ -0.0003855300000000, 0.0005875600000000, 0.0012127900000000 ] - [ -0.0011115800000000, -0.0007685900000000, 0.0006375100000000 ] - [ -0.0051210400000000, -0.0039107000000000, -0.0002212800000000 ] - [ 0.0004170500000000, 0.0002419300000000, 0.0007698600000000 ] - [ 0.0187051300000000, -0.0151201900000000, -0.0051001400000000 ] - [ -0.0004742800000000, -0.0000007800000000, -0.0024646100000000 ] - [ -0.0000537700000000, 0.0004805300000000, -0.0018896600000000 ] - [ 0.0002148200000000, -0.0002228100000000, -0.0002691600000000 ] - [ -0.0011439200000000, -0.0002814200000000, -0.0009699500000000 ] - [ 0.1683818300000000, 0.0695152200000000, 0.2621637200000000 ] - [ -0.0005874800000000, -0.0001668500000000, -0.0019787900000000 ] - [ -0.0001616000000000, 0.0007863600000000, -0.0022281000000000 ] - [ 0.0000619000000000, -0.0000839600000000, -0.0004825700000000 ] - [ -0.0006416100000000, -0.0006828100000000, 0.0007490900000000 ] - [ -0.0201490500000000, -0.0084762200000000, -0.0106242000000000 ] - [ 0.0001702200000000, -0.0000584800000000, -0.0007882400000000 ] - [ -0.0000500200000000, 0.0005585500000000, 0.0012207300000000 ] - [ -0.0003332700000000, -0.0008004400000000, -0.0005851300000000 ] - [ -0.0019573100000000, -0.0004459700000000, 0.0007228200000000 ] - [ -0.0020913400000000, 0.0006043600000000, 0.0005821500000000 ] - [ -0.0001717200000000, -0.0001035800000000, -0.0005056200000000 ] - [ 0.0049374600000000, -0.0197627100000000, -0.0311408900000000 ] - [ 0.0009190000000000, 0.0013180300000000, -0.0005046900000000 ] - [ 0.0075655800000000, 0.0039082400000000, -0.0013699600000000 ] - [ -0.0010976500000000, 0.0009108700000000, -0.0022147900000000 ] - [ -0.0363413500000000, 0.0019251700000000, -0.0169666100000000 ] - [ -0.0008504800000000, 0.0001890400000000, -0.0020013300000000 ] - [ 0.0005430200000000, -0.0010063300000000, 0.0011037500000000 ] - [ 0.0002944800000000, -0.0006548700000000, 0.0006615500000000 ] - [ 0.0022207900000000, 0.0012109200000000, -0.0044303400000000 ] - [ 0.0003897700000000, 0.0011150300000000, -0.0004070300000000 ] - [ -0.0015224100000000, 0.0017019700000000, -0.0057662800000000 ] - [ 0.0052441200000000, -0.0020847700000000, -0.0408865600000000 ] - [ 0.0005572200000000, 0.0013772600000000, 0.0029463900000000 ] - [ -0.0004233400000000, 0.0000770900000000, -0.0007408100000000 ] - [ -0.0005983100000000, 0.0001210400000000, -0.0000163400000000 ] - [ -0.0009752500000000, -0.0004342300000000, -0.0000868800000000 ] - [ -0.0065974900000000, -0.0023696400000000, 0.0019073300000000 ] - [ -0.0001478500000000, -0.0000269400000000, -0.0006182200000000 ] - [ -0.0005340000000000, -0.0002479600000000, -0.0006630100000000 ] - [ -0.0029240100000000, 0.0003291500000000, 0.0029754100000000 ] - [ -0.0019047800000000, -0.0019846200000000, -0.0068187200000000 ] - [ -0.0135418900000000, 0.0111251700000000, -0.0014051400000000 ] - [ 0.0042482200000000, -0.0008024300000000, -0.0039015300000000 ] - [ -0.0009676600000000, 0.0003332900000000, -0.0012140300000000 ] - [ -0.0007006400000000, 0.0007452200000000, -0.0003131400000000 ] - [ 0.0009611800000000, -0.0001977700000000, 0.0002145000000000 ] - [ 0.0012327200000000, -0.0000219500000000, 0.0001844300000000 ] - [ 0.0061410700000000, 0.0026886400000000, -0.0028134900000000 ] - [ -0.0000620300000000, -0.0000417300000000, -0.0002780800000000 ] - [ 0.0001956900000000, -0.0002738200000000, -0.0002318700000000 ] - [ 0.0004072200000000, 0.0004528000000000, -0.0001028600000000 ] - [ 0.0001241700000000, 0.0002649200000000, -0.0004062500000000 ] - [ -0.0000740800000000, -0.0002015100000000, 0.0004261800000000 ] - [ -0.0002051500000000, -0.0000053000000000, -0.0004053900000000 ] - [ 0.0000384600000000, 0.0004065600000000, -0.0009617100000000 ] - [ 0.0007167800000000, 0.0002555900000000, -0.0009095200000000 ] - [ 0.0004386400000000, -0.0012757100000000, 0.0089306400000000 ] - [ -0.0004742200000000, -0.0004302000000000, 0.0002563200000000 ] - [ 0.0005897300000000, -0.0001249700000000, -0.0005620800000000 ] - [ -0.0020957400000000, 0.0031478000000000, 0.0041723000000000 ] - [ 0.0010209400000000, 0.0013606700000000, 0.0013533100000000 ] - [ 0.0003328300000000, -0.0002101500000000, 0.0005147400000000 ] - [ 0.0005471600000000, -0.0006122200000000, 0.0004373100000000 ] - [ 0.0006512200000000, 0.0010685200000000, -0.0009093200000000 ] - [ -0.0007109100000000, 0.0000232900000000, 0.0007145600000000 ] - [ -0.0002019200000000, -0.0004485800000000, -0.0001164400000000 ] - [ -0.0005778400000000, -0.0006865700000000, -0.0000092300000000 ] - [ 0.0000593600000000, 0.0001927000000000, -0.0003397300000000 ] - [ -0.0000641700000000, -0.0004134200000000, 0.0003960800000000 ] - [ 0.0002734500000000, -0.0004324900000000, -0.0006371600000000 ] - [ -0.0010835100000000, -0.0005778800000000, 0.0010144200000000 ] - [ -0.0024292000000000, 0.0035439100000000, -0.0018818500000000 ] - [ 0.0001204100000000, 0.0001619200000000, -0.0003568600000000 ] - [ -0.0000149000000000, -0.0001806600000000, 0.0004251800000000 ] - [ -0.0005544000000000, 0.0000325600000000, -0.0004504600000000 ] - [ -0.0005894000000000, 0.0002622100000000, 0.0003172600000000 ] - [ -0.0003379100000000, -0.0007255100000000, 0.0001808200000000 ] - [ 0.0001148000000000, -0.0001431000000000, -0.0003710600000000 ] - [ 0.0007147000000000, 0.0001641700000000, 0.0004063900000000 ] - [ 0.0008894400000000, 0.0001399200000000, 0.0009980300000000 ] - [ 0.0001561800000000, -0.0005490800000000, 0.0005611100000000 ] - [ 0.0002390100000000, -0.0000784800000000, -0.0005982400000000 ] - [ -0.0000948100000000, -0.0004506800000000, -0.0003889800000000 ] - [ 0.0000264900000000, -0.0003124300000000, 0.0007278900000000 ] - [ -0.0005362600000000, 0.0001124700000000, -0.0005859900000000 ] - [ -0.0001634100000000, 0.0000517700000000, 0.0003558000000000 ] - [ -0.0005521100000000, 0.0003918700000000, -0.0000858500000000 ] - [ -0.0002341000000000, 0.0001564600000000, -0.0006303600000000 ] - [ 0.0040827700000000, -0.0038177300000000, -0.0010099800000000 ] - [ 0.0002953400000000, -0.0005521300000000, 0.0000432900000000 ] - [ 0.0001866800000000, 0.0002897200000000, -0.0003017000000000 ] - [ -0.0005531300000000, -0.0000400000000000, -0.0001482300000000 ]- atom: 47 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006821900000000, 0.0000056500000000, 0.0001217000000000 ] - [ 0.0021740600000000, -0.0000034300000000, 0.0001235200000000 ] - [ 0.0039249300000000, 0.0000473000000000, -0.0001756300000000 ] - [ 0.0005092700000000, -0.0000162800000000, -0.0001407300000000 ] - [ -0.0004924300000000, 0.0000036800000000, 0.0001227200000000 ] - [ -0.0015986000000000, -0.0000034700000000, 0.0001230200000000 ] - [ -0.0011826300000000, 0.0000033900000000, -0.0001229300000000 ] - [ -0.0007347000000000, -0.0000031900000000, -0.0001224100000000 ] - [ 0.0540176300000000, -0.0004161300000000, 0.0016206400000000 ] - [ 0.0003753300000000, -0.0002034000000000, -0.0013211200000000 ] - [ -0.0001844700000000, -0.0014991600000000, -0.0029231200000000 ] - [ -0.0010102900000000, 0.0001638300000000, 0.0004810100000000 ] - [ -0.0085029800000000, -0.0097803300000000, -0.0048439500000000 ] - [ -0.0083988200000000, 0.0098268300000000, 0.0051517700000000 ] - [ 0.0009189000000000, 0.0002138600000000, 0.0013180600000000 ] - [ -0.0000572800000000, 0.0014474000000000, 0.0026467200000000 ] - [ 0.0022184900000000, -0.0000732100000000, -0.0002393500000000 ] - [ -0.0008807200000000, -0.0002168000000000, -0.0002213500000000 ] - [ -0.0030802800000000, -0.0007708800000000, -0.0023512500000000 ] - [ -0.0038110400000000, -0.0008491800000000, -0.0033691100000000 ] - [ -0.0029454200000000, 0.0008213500000000, 0.0020887600000000 ] - [ 0.0010540700000000, 0.0000718900000000, -0.0002362000000000 ] - [ -0.0032705400000000, 0.0008444500000000, 0.0033558600000000 ] - [ 0.0005392900000000, -0.0000739000000000, 0.0002338600000000 ] - [ -0.0010568900000000, 0.0000733400000000, 0.0002388700000000 ] - [ -0.0004738600000000, -0.0000030900000000, 0.0001939900000000 ] - [ -0.0004359500000000, -0.0001210700000000, 0.0002905900000000 ] - [ 0.0001671000000000, -0.0000781600000000, 0.0001074600000000 ] - [ -0.0008687100000000, -0.0006667600000000, -0.0001333300000000 ] - [ -0.0007409900000000, 0.0007204900000000, 0.0004049500000000 ] - [ 0.0000558400000000, 0.0000027300000000, -0.0001947200000000 ] - [ -0.0003082900000000, 0.0000718000000000, -0.0005601200000000 ] - [ -0.0006144000000000, -0.0000722700000000, -0.0002389600000000 ] - [ 0.0002924700000000, 0.0000262500000000, 0.0001564800000000 ] - [ 0.0003905000000000, 0.0006805500000000, 0.0004524600000000 ] - [ -0.0007285600000000, -0.0007684900000000, 0.0003237200000000 ] - [ 0.0005091300000000, -0.0006361400000000, -0.0007074800000000 ] - [ -0.0027384600000000, 0.0000702500000000, -0.0002353600000000 ] - [ -0.0001999400000000, 0.0007725700000000, -0.0003247900000000 ] - [ -0.0011401400000000, -0.0000721300000000, 0.0002361100000000 ] - [ 0.0012919900000000, 0.0005579300000000, -0.0005651000000000 ] - [ 0.0014385200000000, -0.0010196400000000, -0.0005607200000000 ] - [ 0.0004762100000000, 0.0002498000000000, 0.0028377500000000 ] - [ 0.0054737100000000, 0.0186183800000000, -0.0140461100000000 ] - [ 0.0002242800000000, -0.0000662400000000, 0.0002908700000000 ] - [ -0.0004195800000000, -0.0022589600000000, -0.0013389400000000 ] - [ -0.0467880100000000, 0.0003959100000000, -0.0013595700000000 ] - [ 0.0032036100000000, 0.0009200900000000, -0.0017764500000000 ] - [ -0.0000537400000000, -0.0001099500000000, 0.0000119300000000 ] - [ -0.0004120800000000, -0.0002422700000000, 0.0004282700000000 ] - [ 0.0001044100000000, -0.0000334500000000, 0.0009014600000000 ] - [ -0.0001642900000000, -0.0001171500000000, -0.0001468800000000 ] - [ -0.0002625100000000, 0.0001200400000000, 0.0001513800000000 ] - [ -0.0003366000000000, -0.0002603500000000, -0.0000296300000000 ] - [ -0.0002885800000000, 0.0001232400000000, -0.0005356200000000 ] - [ -0.0004841300000000, 0.0000148700000000, 0.0002370200000000 ] - [ 0.0007440200000000, -0.0002122800000000, -0.0010145900000000 ] - [ -0.0007072200000000, -0.0001203400000000, 0.0001515900000000 ] - [ -0.0011576000000000, -0.0013774600000000, -0.0004873700000000 ] - [ 0.0054471900000000, -0.0178334400000000, 0.0137497500000000 ] - [ 0.0006974600000000, -0.0007025100000000, -0.0000600000000000 ] - [ -0.0126666400000000, -0.0000184900000000, -0.0002172800000000 ] - [ -0.0001683500000000, -0.0001068400000000, 0.0000019600000000 ] - [ -0.0002384800000000, -0.0000131000000000, -0.0002377800000000 ] - [ 0.0032778900000000, -0.0014303500000000, -0.0019785000000000 ] - [ -0.0002672600000000, 0.0001880600000000, 0.0001868300000000 ] - [ -0.0000512600000000, -0.0001660600000000, -0.0011462900000000 ] - [ 0.0001607700000000, 0.0001481500000000, 0.0007915800000000 ] - [ -0.0004014000000000, -0.0000140700000000, 0.0002401600000000 ] - [ 0.0011690400000000, -0.0004425200000000, 0.0004591100000000 ] - [ -0.0000009700000000, 0.0000483300000000, -0.0010443300000000 ] - [ 0.0007463800000000, 0.0001069000000000, 0.0010193000000000 ] - [ 0.0006821900000000, 0.0001196700000000, -0.0000559200000000 ] - [ -0.0003083400000000, 0.0024728000000000, 0.0013502400000000 ] - [ 0.0013170600000000, 0.0009080500000000, 0.0006720200000000 ] - [ 0.0000621100000000, -0.0001325600000000, -0.0000360400000000 ] - [ 0.0032082900000000, -0.0008180800000000, 0.0017710300000000 ] - [ -0.0004542000000000, 0.0003694500000000, 0.0001435100000000 ] - [ 0.0003593100000000, -0.0004646400000000, -0.0028332600000000 ] - [ 0.0034527700000000, 0.0016509200000000, 0.0022221800000000 ] - [ -0.0001589200000000, 0.0000370400000000, -0.0002035500000000 ] - [ -0.0011438300000000, 0.0007966900000000, 0.0006074600000000 ] - [ 0.0016363600000000, -0.0006393200000000, -0.0000367500000000 ] - [ 0.0016537900000000, 0.0012247100000000, 0.0001518400000000 ] - [ -0.0001205000000000, -0.0002977700000000, 0.0000532300000000 ] - [ -0.0000208200000000, -0.0009264300000000, 0.0004944000000000 ] - [ 0.0002530700000000, -0.0000864200000000, -0.0000727800000000 ] - [ 0.0005874500000000, 0.0007218200000000, 0.0000996700000000 ] - [ 0.0000512400000000, -0.0001221200000000, 0.0000860900000000 ] - [ 0.0003677900000000, -0.0001101400000000, -0.0000237300000000 ] - [ 0.0003021800000000, 0.0001200200000000, -0.0001511900000000 ] - [ 0.0000367000000000, 0.0004280100000000, 0.0002371000000000 ] - [ 0.0003925500000000, 0.0000281400000000, -0.0001209300000000 ] - [ 0.0000693400000000, -0.0000329700000000, -0.0001113800000000 ] - [ 0.0004131500000000, 0.0001178300000000, -0.0004585300000000 ] - [ 0.0002830400000000, -0.0001214300000000, -0.0001524600000000 ] - [ 0.0005388200000000, 0.0001202000000000, 0.0001495400000000 ] - [ 0.0001879900000000, 0.0000916900000000, 0.0000877300000000 ] - [ 0.0001944000000000, -0.0000800300000000, 0.0000034500000000 ] - [ 0.0007154500000000, 0.0000151600000000, 0.0002369800000000 ] - [ -0.0000442500000000, -0.0000471400000000, 0.0001304400000000 ] - [ 0.0002457800000000, -0.0001205400000000, 0.0001521700000000 ] - [ 0.0003125700000000, -0.0001035900000000, 0.0001671300000000 ] - [ 0.0005732700000000, -0.0001398700000000, -0.0002183200000000 ] - [ -0.0002252000000000, -0.0001505600000000, -0.0000606700000000 ] - [ 0.0003018400000000, 0.0000131600000000, -0.0002398300000000 ] - [ 0.0002764700000000, -0.0002422400000000, 0.0001360200000000 ] - [ 0.0003141400000000, -0.0000155300000000, -0.0002366600000000 ] - [ 0.0000942700000000, 0.0000107800000000, 0.0000748400000000 ] - [ 0.0007021100000000, 0.0003970900000000, -0.0005797400000000 ] - [ 0.0002570000000000, -0.0003182300000000, 0.0002107100000000 ] - [ 0.0001595600000000, 0.0000272300000000, -0.0003276000000000 ] - [ 0.0001671400000000, -0.0000134800000000, 0.0002398200000000 ] - [ -0.0002449400000000, 0.0004091500000000, -0.0001605100000000 ] - [ 0.0000047700000000, 0.0001738100000000, 0.0000767100000000 ] - [ -0.0000423500000000, -0.0000600300000000, -0.0001282200000000 ] - [ -0.0002385800000000, -0.0004318300000000, -0.0000552200000000 ] - [ 0.0004822800000000, 0.0003244100000000, 0.0000369900000000 ] - [ -0.0001456600000000, 0.0008078700000000, -0.0003833300000000 ] - [ -0.0001053400000000, -0.0000766800000000, 0.0001648900000000 ] - [ 0.0000329800000000, -0.0003217300000000, -0.0002423400000000 ] - [ 0.0000632500000000, 0.0000216500000000, 0.0000204000000000 ] - [ 0.0001373600000000, -0.0001296000000000, 0.0000602000000000 ] - [ 0.0002512300000000, 0.0001873700000000, 0.0001748200000000 ] - [ 0.0008192400000000, -0.0001834400000000, 0.0005658400000000 ] - [ 0.0003274100000000, -0.0004794300000000, -0.0000485200000000 ] - [ -0.0005040800000000, 0.0006681000000000, 0.0000693400000000 ] - [ -0.0004902900000000, -0.0000833400000000, 0.0000465400000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0010279300000000, 0.0007229500000000 ] - [ 0.0000000000000000, -0.0034991500000000, -0.0013302100000000 ] - [ 0.0000000000000000, 0.0142761700000000, -0.0086474900000000 ] - [ 0.0000000000000000, 0.0003942500000000, -0.0014800600000000 ] - [ 0.0000000000000000, 0.0006200500000000, 0.0003922800000000 ] - [ 0.0000000000000000, 0.0011986100000000, 0.0000570500000000 ] - [ 0.0000000000000000, -0.0010282800000000, -0.0005302400000000 ] - [ 0.0000000000000000, -0.0009982500000000, 0.0002746300000000 ] - [ 0.0000000000000000, 0.1076633500000000, -0.1377311100000000 ] - [ -0.0008639200000000, 0.0011610800000000, 0.0022805300000000 ] - [ 0.0013670400000000, 0.0029832700000000, 0.0002246600000000 ] - [ -0.0002266000000000, 0.0006922200000000, 0.0007066700000000 ] - [ -0.0142142200000000, -0.0086519500000000, -0.0087950700000000 ] - [ 0.0142142200000000, -0.0086519500000000, -0.0087950700000000 ] - [ 0.0008639200000000, 0.0011610800000000, 0.0022805300000000 ] - [ -0.0013670400000000, 0.0029832700000000, 0.0002246600000000 ] - [ 0.0000000000000000, 0.0010028000000000, -0.0016307200000000 ] - [ 0.0002266000000000, 0.0006922200000000, 0.0007066700000000 ] - [ 0.0028722600000000, 0.0011721000000000, 0.0028285100000000 ] - [ -0.0019298900000000, 0.0003620500000000, -0.0035407500000000 ] - [ -0.0028722600000000, 0.0011721000000000, 0.0028285100000000 ] - [ 0.0000000000000000, -0.0027327900000000, -0.0000943800000000 ] - [ 0.0019298900000000, 0.0003620500000000, -0.0035407500000000 ] - [ 0.0000000000000000, -0.0023507300000000, 0.0020296000000000 ] - [ 0.0000000000000000, -0.0013153500000000, 0.0000472500000000 ] - [ 0.0003999000000000, -0.0002908200000000, -0.0000475800000000 ] - [ -0.0008920800000000, -0.0010150400000000, 0.0003332500000000 ] - [ 0.0005396500000000, -0.0008966700000000, 0.0009571500000000 ] - [ -0.0016385600000000, -0.0001977600000000, -0.0004567900000000 ] - [ 0.0016385600000000, -0.0001977600000000, -0.0004567900000000 ] - [ -0.0003999000000000, -0.0002908200000000, -0.0000475800000000 ] - [ 0.0008920800000000, -0.0010150400000000, 0.0003332500000000 ] - [ 0.0000000000000000, 0.0003700500000000, -0.0000997200000000 ] - [ -0.0005396500000000, -0.0008966700000000, 0.0009571500000000 ] - [ 0.0005307600000000, -0.0012067500000000, -0.0009820200000000 ] - [ -0.0028227400000000, -0.0041864600000000, 0.0007092200000000 ] - [ -0.0005307600000000, -0.0012067500000000, -0.0009820200000000 ] - [ 0.0000000000000000, 0.0018637000000000, -0.0001247200000000 ] - [ 0.0028227400000000, -0.0041864600000000, 0.0007092200000000 ] - [ 0.0000000000000000, -0.0000377700000000, 0.0004079800000000 ] - [ -0.0003469300000000, -0.0007385400000000, 0.0005304100000000 ] - [ -0.0005555400000000, 0.0002594900000000, 0.0007796500000000 ] - [ -0.0015352700000000, -0.0026264600000000, -0.0012484800000000 ] - [ 0.0169038400000000, 0.0125902500000000, -0.0164889600000000 ] - [ -0.0001531300000000, -0.0004517200000000, -0.0005347200000000 ] - [ -0.0013560400000000, 0.0024978800000000, 0.0014869000000000 ] - [ 0.0000000000000000, -0.1258850200000000, 0.1837205700000000 ] - [ 0.0042538900000000, 0.0013458300000000, -0.0017508900000000 ] - [ 0.0001178900000000, 0.0003767500000000, -0.0003215100000000 ] - [ -0.0000085900000000, -0.0001792200000000, -0.0008953900000000 ] - [ -0.0007962600000000, -0.0010392600000000, 0.0011180000000000 ] - [ 0.0000000000000000, 0.0001812600000000, -0.0010084600000000 ] - [ 0.0000000000000000, 0.0008986700000000, 0.0002978400000000 ] - [ -0.0005175300000000, -0.0008752200000000, -0.0000937700000000 ] - [ 0.0000085900000000, -0.0001792200000000, -0.0008953900000000 ] - [ 0.0000000000000000, 0.0013307400000000, -0.0002692300000000 ] - [ 0.0005980700000000, -0.0005510400000000, -0.0005933600000000 ] - [ 0.0000000000000000, -0.0001064600000000, 0.0013590900000000 ] - [ -0.0002654600000000, -0.0012451500000000, -0.0000950800000000 ] - [ -0.0169038400000000, 0.0125902500000000, -0.0164889600000000 ] - [ 0.0000983200000000, -0.0004423900000000, -0.0000864200000000 ] - [ 0.0000000000000000, -0.0102365200000000, 0.0149600900000000 ] - [ -0.0001178900000000, 0.0003767500000000, -0.0003215100000000 ] - [ 0.0000000000000000, 0.0015838200000000, -0.0041287900000000 ] - [ -0.0036545700000000, -0.0005824700000000, 0.0033913000000000 ] - [ 0.0002477900000000, 0.0004266000000000, 0.0002222700000000 ] - [ 0.0007962600000000, -0.0010392600000000, 0.0011180000000000 ] - [ 0.0002083000000000, -0.0002664500000000, -0.0015677900000000 ] - [ 0.0000000000000000, -0.0000374300000000, 0.0005070500000000 ] - [ 0.0003469300000000, -0.0007385400000000, 0.0005304100000000 ] - [ -0.0002083000000000, -0.0002664500000000, -0.0015677900000000 ] - [ -0.0005980700000000, -0.0005510400000000, -0.0005933600000000 ] - [ -0.0000983200000000, -0.0004423900000000, -0.0000864200000000 ] - [ 0.0013560400000000, 0.0024978800000000, 0.0014869000000000 ] - [ 0.0005555400000000, 0.0002594900000000, 0.0007796500000000 ] - [ 0.0001531300000000, -0.0004517200000000, -0.0005347200000000 ] - [ -0.0042538900000000, 0.0013458300000000, -0.0017508900000000 ] - [ 0.0005175300000000, -0.0008752200000000, -0.0000937700000000 ] - [ 0.0015352700000000, -0.0026264600000000, -0.0012484800000000 ] - [ 0.0036545700000000, -0.0005824700000000, 0.0033913000000000 ] - [ -0.0002477900000000, 0.0004266000000000, 0.0002222700000000 ] - [ 0.0002654600000000, -0.0012451500000000, -0.0000950800000000 ] - [ 0.0009193200000000, -0.0005843600000000, -0.0000815600000000 ] - [ -0.0009193200000000, -0.0005843600000000, -0.0000815600000000 ] - [ 0.0001991300000000, 0.0020559900000000, -0.0000737600000000 ] - [ -0.0024211800000000, 0.0036109700000000, -0.0004641700000000 ] - [ 0.0003930800000000, 0.0004319900000000, 0.0001060200000000 ] - [ 0.0006202400000000, 0.0008432500000000, 0.0001771400000000 ] - [ -0.0002426200000000, 0.0000188600000000, -0.0001546100000000 ] - [ -0.0005832700000000, -0.0000776800000000, 0.0000505600000000 ] - [ 0.0000000000000000, 0.0005975900000000, -0.0002375900000000 ] - [ 0.0003557600000000, 0.0003685700000000, 0.0002095100000000 ] - [ 0.0000693800000000, -0.0003378800000000, -0.0001527700000000 ] - [ -0.0002705500000000, -0.0001398000000000, -0.0000220000000000 ] - [ 0.0011994100000000, 0.0007745900000000, -0.0010469800000000 ] - [ 0.0000000000000000, -0.0000933900000000, -0.0003610600000000 ] - [ 0.0000000000000000, -0.0005146900000000, -0.0002751600000000 ] - [ 0.0003286800000000, 0.0004313600000000, -0.0000061300000000 ] - [ 0.0002705500000000, -0.0001398000000000, -0.0000220000000000 ] - [ 0.0000000000000000, -0.0006568200000000, 0.0006087600000000 ] - [ -0.0001636900000000, 0.0002138600000000, -0.0001801400000000 ] - [ 0.0000000000000000, -0.0003255300000000, 0.0001794700000000 ] - [ -0.0003037700000000, -0.0003320100000000, -0.0000789500000000 ] - [ -0.0006202400000000, 0.0008432500000000, 0.0001771400000000 ] - [ -0.0007996700000000, 0.0007467600000000, -0.0005977200000000 ] - [ 0.0000000000000000, 0.0005742600000000, 0.0000712400000000 ] - [ -0.0000693800000000, -0.0003378800000000, -0.0001527700000000 ] - [ 0.0000000000000000, 0.0001116500000000, -0.0002241800000000 ] - [ -0.0011966600000000, 0.0006143100000000, 0.0008018600000000 ] - [ 0.0005523500000000, 0.0004450200000000, -0.0007512700000000 ] - [ -0.0011994100000000, 0.0007745900000000, -0.0010469800000000 ] - [ -0.0003088000000000, 0.0004469500000000, 0.0002006400000000 ] - [ 0.0000000000000000, -0.0002212600000000, 0.0000320800000000 ] - [ -0.0001991300000000, 0.0020559900000000, -0.0000737600000000 ] - [ 0.0003088000000000, 0.0004469500000000, 0.0002006400000000 ] - [ 0.0001636900000000, 0.0002138600000000, -0.0001801400000000 ] - [ 0.0007996700000000, 0.0007467600000000, -0.0005977200000000 ] - [ 0.0005832700000000, -0.0000776800000000, 0.0000505600000000 ] - [ 0.0024211800000000, 0.0036109700000000, -0.0004641700000000 ] - [ 0.0002426200000000, 0.0000188600000000, -0.0001546100000000 ] - [ -0.0003557600000000, 0.0003685700000000, 0.0002095100000000 ] - [ -0.0003286800000000, 0.0004313600000000, -0.0000061300000000 ] - [ -0.0003930800000000, 0.0004319900000000, 0.0001060200000000 ] - [ 0.0011966600000000, 0.0006143100000000, 0.0008018600000000 ] - [ -0.0005523500000000, 0.0004450200000000, -0.0007512700000000 ] - [ 0.0003037700000000, -0.0003320100000000, -0.0000789500000000 ] - [ -0.0004041900000000, 0.0012453000000000, 0.0002469800000000 ] - [ 0.0004041900000000, 0.0012453000000000, 0.0002469800000000 ]- atom: 47 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0010421700000000, -0.0004864900000000 ] - [ 0.0000000000000000, 0.0034947900000000, 0.0015789700000000 ] - [ 0.0000000000000000, -0.0146098900000000, 0.0090079800000000 ] - [ 0.0000000000000000, -0.0004446900000000, 0.0011660100000000 ] - [ 0.0000000000000000, -0.0006098700000000, -0.0001522700000000 ] - [ 0.0000000000000000, -0.0012103800000000, 0.0001878600000000 ] - [ 0.0000000000000000, 0.0010402700000000, 0.0002896800000000 ] - [ 0.0000000000000000, 0.0009892500000000, -0.0005173800000000 ] - [ 0.0000000000000000, -0.1085226000000000, 0.1364793300000000 ] - [ 0.0003163600000000, -0.0011426600000000, -0.0022877000000000 ] - [ -0.0015083400000000, -0.0030524600000000, -0.0005069300000000 ] - [ 0.0000979600000000, -0.0007499900000000, -0.0004515500000000 ] - [ 0.0140990000000000, 0.0087215400000000, 0.0090787000000000 ] - [ -0.0140990000000000, 0.0087215400000000, 0.0090787000000000 ] - [ -0.0003163600000000, -0.0011426600000000, -0.0022877000000000 ] - [ 0.0015083400000000, -0.0030524600000000, -0.0005069300000000 ] - [ 0.0000000000000000, -0.0011469200000000, 0.0011499500000000 ] - [ -0.0000979600000000, -0.0007499900000000, -0.0004515500000000 ] - [ -0.0030076600000000, -0.0011164000000000, -0.0030946600000000 ] - [ 0.0014041900000000, -0.0003622300000000, 0.0035563600000000 ] - [ 0.0030076600000000, -0.0011164000000000, -0.0030946600000000 ] - [ 0.0000000000000000, 0.0028703200000000, -0.0003736600000000 ] - [ -0.0014041900000000, -0.0003622300000000, 0.0035563600000000 ] - [ 0.0000000000000000, 0.0022264800000000, -0.0015868900000000 ] - [ 0.0000000000000000, 0.0014557600000000, 0.0004312100000000 ] - [ -0.0009268400000000, 0.0002900300000000, 0.0000417700000000 ] - [ 0.0007693400000000, 0.0009681500000000, -0.0006093500000000 ] - [ -0.0006708400000000, 0.0008446500000000, -0.0006993000000000 ] - [ 0.0015156800000000, 0.0002449600000000, 0.0007402800000000 ] - [ -0.0015156800000000, 0.0002449600000000, 0.0007402800000000 ] - [ 0.0009268400000000, 0.0002900300000000, 0.0000417700000000 ] - [ -0.0007693400000000, 0.0009681500000000, -0.0006093500000000 ] - [ 0.0000000000000000, -0.0005105200000000, -0.0003782200000000 ] - [ 0.0006708400000000, 0.0008446500000000, -0.0006993000000000 ] - [ -0.0006491200000000, 0.0012427500000000, 0.0007344800000000 ] - [ 0.0023204000000000, 0.0042162100000000, -0.0007116800000000 ] - [ 0.0006491200000000, 0.0012427500000000, 0.0007344800000000 ] - [ 0.0000000000000000, -0.0017290000000000, -0.0003482800000000 ] - [ -0.0023204000000000, 0.0042162100000000, -0.0007116800000000 ] - [ 0.0000000000000000, -0.0001004300000000, 0.0000637800000000 ] - [ 0.0004767500000000, 0.0008577500000000, -0.0006454500000000 ] - [ 0.0006868200000000, -0.0003787600000000, -0.0006698700000000 ] - [ 0.0016655800000000, 0.0024261400000000, 0.0012503700000000 ] - [ -0.0166584200000000, -0.0119706400000000, 0.0160690000000000 ] - [ 0.0003189300000000, 0.0002608000000000, 0.0007897200000000 ] - [ 0.0012348800000000, -0.0022883600000000, -0.0014909800000000 ] - [ 0.0000000000000000, 0.1274249500000000, -0.1825175600000000 ] - [ -0.0042541100000000, -0.0012212400000000, 0.0017491400000000 ] - [ 0.0000011800000000, -0.0005902600000000, 0.0003291700000000 ] - [ -0.0001190300000000, 0.0000550700000000, 0.0007853400000000 ] - [ 0.0009598200000000, 0.0008540500000000, -0.0013678800000000 ] - [ 0.0000000000000000, -0.0004097000000000, 0.0007200200000000 ] - [ 0.0000000000000000, -0.0006615600000000, 0.0000132200000000 ] - [ 0.0006346500000000, 0.0009811100000000, 0.0002172300000000 ] - [ 0.0001190300000000, 0.0000550700000000, 0.0007853400000000 ] - [ 0.0000000000000000, -0.0012996600000000, 0.0007314200000000 ] - [ -0.0006053500000000, 0.0004323500000000, 0.0006040700000000 ] - [ 0.0000000000000000, -0.0001271800000000, -0.0010476100000000 ] - [ 0.0002468100000000, 0.0006744800000000, 0.0002198700000000 ] - [ 0.0166584200000000, -0.0119706400000000, 0.0160690000000000 ] - [ -0.0000785000000000, -0.0001333100000000, -0.0000310700000000 ] - [ 0.0000000000000000, 0.0102253900000000, -0.0152282500000000 ] - [ -0.0000011800000000, -0.0005902600000000, 0.0003291700000000 ] - [ 0.0000000000000000, -0.0016278000000000, 0.0036996300000000 ] - [ 0.0035050200000000, 0.0007703900000000, -0.0031567800000000 ] - [ -0.0003565900000000, -0.0001973800000000, -0.0002302800000000 ] - [ -0.0009598200000000, 0.0008540500000000, -0.0013678800000000 ] - [ -0.0000462600000000, 0.0004519600000000, 0.0013190000000000 ] - [ 0.0000000000000000, 0.0000118500000000, -0.0000328800000000 ] - [ -0.0004767500000000, 0.0008577500000000, -0.0006454500000000 ] - [ 0.0000462600000000, 0.0004519600000000, 0.0013190000000000 ] - [ 0.0006053500000000, 0.0004323500000000, 0.0006040700000000 ] - [ 0.0000785000000000, -0.0001333100000000, -0.0000310700000000 ] - [ -0.0012348800000000, -0.0022883600000000, -0.0014909800000000 ] - [ -0.0006868200000000, -0.0003787600000000, -0.0006698700000000 ] - [ -0.0003189300000000, 0.0002608000000000, 0.0007897200000000 ] - [ 0.0042541100000000, -0.0012212400000000, 0.0017491400000000 ] - [ -0.0006346500000000, 0.0009811100000000, 0.0002172300000000 ] - [ -0.0016655800000000, 0.0024261400000000, 0.0012503700000000 ] - [ -0.0035050200000000, 0.0007703900000000, -0.0031567800000000 ] - [ 0.0003565900000000, -0.0001973800000000, -0.0002302800000000 ] - [ -0.0002468100000000, 0.0006744800000000, 0.0002198700000000 ] - [ -0.0009420800000000, 0.0011615700000000, 0.0002003800000000 ] - [ 0.0009420800000000, 0.0011615700000000, 0.0002003800000000 ] - [ -0.0000674400000000, -0.0019463300000000, -0.0000378400000000 ] - [ 0.0025734900000000, -0.0037593900000000, 0.0005778600000000 ] - [ -0.0002754700000000, -0.0006460400000000, -0.0001098400000000 ] - [ -0.0006010000000000, -0.0002671800000000, -0.0003002200000000 ] - [ 0.0004017000000000, -0.0002083700000000, 0.0004049600000000 ] - [ 0.0004653200000000, 0.0002909300000000, -0.0000490300000000 ] - [ 0.0000000000000000, -0.0003605900000000, -0.0000754100000000 ] - [ -0.0003500000000000, -0.0002471600000000, -0.0002195200000000 ] - [ 0.0000499100000000, 0.0001229100000000, 0.0001609900000000 ] - [ 0.0001391700000000, 0.0000199500000000, -0.0000889500000000 ] - [ -0.0010522700000000, -0.0009713300000000, 0.0008104600000000 ] - [ 0.0000000000000000, -0.0001408400000000, 0.0000510500000000 ] - [ 0.0000000000000000, 0.0007492800000000, 0.0005858000000000 ] - [ -0.0001982900000000, -0.0003105500000000, 0.0001195600000000 ] - [ -0.0001391700000000, 0.0000199500000000, -0.0000889500000000 ] - [ 0.0000000000000000, 0.0006852600000000, -0.0001424900000000 ] - [ 0.0001625500000000, -0.0003334900000000, 0.0001846200000000 ] - [ 0.0000000000000000, 0.0000887100000000, 0.0001339800000000 ] - [ 0.0002855800000000, -0.0002432600000000, 0.0002016800000000 ] - [ 0.0006010000000000, -0.0002671800000000, -0.0003002200000000 ] - [ 0.0008240700000000, -0.0013285600000000, 0.0004853500000000 ] - [ 0.0000000000000000, -0.0005455800000000, -0.0005424700000000 ] - [ -0.0000499100000000, 0.0001229100000000, 0.0001609900000000 ] - [ 0.0000000000000000, -0.0001401700000000, -0.0002424500000000 ] - [ 0.0010509000000000, -0.0004248400000000, -0.0005667300000000 ] - [ -0.0006731800000000, -0.0002314600000000, 0.0007460600000000 ] - [ 0.0010522700000000, -0.0009713300000000, 0.0008104600000000 ] - [ 0.0004610600000000, -0.0002514300000000, -0.0004460300000000 ] - [ 0.0000000000000000, 0.0001924100000000, 0.0004392700000000 ] - [ 0.0000674400000000, -0.0019463300000000, -0.0000378400000000 ] - [ -0.0004610600000000, -0.0002514300000000, -0.0004460300000000 ] - [ -0.0001625500000000, -0.0003334900000000, 0.0001846200000000 ] - [ -0.0008240700000000, -0.0013285600000000, 0.0004853500000000 ] - [ -0.0004653200000000, 0.0002909300000000, -0.0000490300000000 ] - [ -0.0025734900000000, -0.0037593900000000, 0.0005778600000000 ] - [ -0.0004017000000000, -0.0002083700000000, 0.0004049600000000 ] - [ 0.0003500000000000, -0.0002471600000000, -0.0002195200000000 ] - [ 0.0001982900000000, -0.0003105500000000, 0.0001195600000000 ] - [ 0.0002754700000000, -0.0006460400000000, -0.0001098400000000 ] - [ -0.0010509000000000, -0.0004248400000000, -0.0005667300000000 ] - [ 0.0006731800000000, -0.0002314600000000, 0.0007460600000000 ] - [ -0.0002855800000000, -0.0002432600000000, 0.0002016800000000 ] - [ 0.0003828400000000, -0.0006644500000000, -0.0001332000000000 ] - [ -0.0003828400000000, -0.0006644500000000, -0.0001332000000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0009388200000000, -0.0015296900000000 ] - [ 0.0000000000000000, 0.0008574000000000, 0.0021245400000000 ] - [ 0.0000000000000000, -0.0101837200000000, 0.0108866100000000 ] - [ 0.0000000000000000, -0.0049679900000000, -0.0088061200000000 ] - [ 0.0000000000000000, -0.0001401500000000, -0.0005925700000000 ] - [ 0.0000000000000000, -0.0001495000000000, 0.0008266300000000 ] - [ 0.0000000000000000, 0.0001295400000000, 0.0002139400000000 ] - [ 0.0000000000000000, 0.0005617800000000, -0.0006172800000000 ] - [ 0.0000000000000000, -0.1301378800000000, 0.4389448400000000 ] - [ -0.0026364900000000, 0.0018170500000000, -0.0031518000000000 ] - [ -0.0051969200000000, -0.0058189800000000, -0.0054260300000000 ] - [ 0.0005188700000000, -0.0014900500000000, -0.0030278100000000 ] - [ 0.0108599100000000, 0.0060183200000000, 0.0154842700000000 ] - [ -0.0108599100000000, 0.0060183200000000, 0.0154842700000000 ] - [ 0.0026364900000000, 0.0018170500000000, -0.0031518000000000 ] - [ 0.0051969200000000, -0.0058189800000000, -0.0054260300000000 ] - [ 0.0000000000000000, -0.0023530900000000, -0.0021198500000000 ] - [ -0.0005188700000000, -0.0014900500000000, -0.0030278100000000 ] - [ -0.0029843000000000, -0.0001719400000000, -0.0013766600000000 ] - [ -0.0012724100000000, -0.0005570900000000, 0.0034857500000000 ] - [ 0.0029843000000000, -0.0001719400000000, -0.0013766600000000 ] - [ 0.0000000000000000, 0.0001899600000000, 0.0002133700000000 ] - [ 0.0012724100000000, -0.0005570900000000, 0.0034857500000000 ] - [ 0.0000000000000000, 0.0026725700000000, -0.0044720600000000 ] - [ 0.0000000000000000, 0.0007089100000000, 0.0009469500000000 ] - [ -0.0001706700000000, 0.0000652700000000, -0.0011653200000000 ] - [ 0.0005525000000000, 0.0007212900000000, -0.0009212700000000 ] - [ -0.0006789300000000, 0.0002318100000000, -0.0014925300000000 ] - [ 0.0002244000000000, -0.0005364800000000, 0.0024156800000000 ] - [ -0.0002244000000000, -0.0005364800000000, 0.0024156800000000 ] - [ 0.0001706700000000, 0.0000652700000000, -0.0011653200000000 ] - [ -0.0005525000000000, 0.0007212900000000, -0.0009212700000000 ] - [ 0.0000000000000000, -0.0003181300000000, -0.0007042100000000 ] - [ 0.0006789300000000, 0.0002318100000000, -0.0014925300000000 ] - [ 0.0017809200000000, -0.0020666900000000, 0.0017910000000000 ] - [ 0.0024840800000000, 0.0036182500000000, 0.0000620900000000 ] - [ -0.0017809200000000, -0.0020666900000000, 0.0017910000000000 ] - [ 0.0000000000000000, -0.0013973100000000, 0.0002024200000000 ] - [ -0.0024840800000000, 0.0036182500000000, 0.0000620900000000 ] - [ 0.0000000000000000, -0.0003836300000000, -0.0006240500000000 ] - [ -0.0002364400000000, 0.0003826400000000, -0.0007849800000000 ] - [ 0.0000073200000000, 0.0001951000000000, -0.0006434200000000 ] - [ 0.0048600700000000, 0.0026727000000000, 0.0058969000000000 ] - [ -0.0137758800000000, -0.0165734300000000, 0.0002850900000000 ] - [ 0.0015045700000000, 0.0002075700000000, 0.0022025600000000 ] - [ 0.0002931500000000, -0.0018015800000000, -0.0033733800000000 ] - [ 0.0000000000000000, 0.1780834400000000, -0.5025740200000000 ] - [ -0.0034243300000000, -0.0011407100000000, 0.0001415600000000 ] - [ 0.0000356100000000, -0.0004287000000000, 0.0006050500000000 ] - [ 0.0002045500000000, -0.0007209400000000, 0.0009410900000000 ] - [ 0.0021898900000000, 0.0013102900000000, -0.0013427600000000 ] - [ 0.0000000000000000, 0.0007373300000000, 0.0030822000000000 ] - [ 0.0000000000000000, -0.0000191500000000, 0.0001533800000000 ] - [ -0.0013215000000000, -0.0010184900000000, 0.0018500500000000 ] - [ -0.0002045500000000, -0.0007209400000000, 0.0009410900000000 ] - [ 0.0000000000000000, -0.0002528800000000, -0.0003031800000000 ] - [ -0.0025587700000000, 0.0007610300000000, 0.0032345100000000 ] - [ 0.0000000000000000, 0.0010830600000000, 0.0004055000000000 ] - [ 0.0002737600000000, 0.0014505900000000, 0.0012869500000000 ] - [ 0.0137758800000000, -0.0165734300000000, 0.0002850900000000 ] - [ -0.0002709200000000, 0.0000412800000000, 0.0004240700000000 ] - [ 0.0000000000000000, -0.0044485000000000, 0.0293854500000000 ] - [ -0.0000356100000000, -0.0004287000000000, 0.0006050500000000 ] - [ 0.0000000000000000, -0.0024284500000000, 0.0054335900000000 ] - [ 0.0022497400000000, 0.0016317500000000, -0.0042051000000000 ] - [ 0.0012668600000000, 0.0021014600000000, -0.0002360600000000 ] - [ -0.0021898900000000, 0.0013102900000000, -0.0013427600000000 ] - [ 0.0007396800000000, -0.0002946900000000, 0.0005417500000000 ] - [ 0.0000000000000000, 0.0006946800000000, 0.0017037400000000 ] - [ 0.0002364400000000, 0.0003826400000000, -0.0007849800000000 ] - [ -0.0007396800000000, -0.0002946900000000, 0.0005417500000000 ] - [ 0.0025587700000000, 0.0007610300000000, 0.0032345100000000 ] - [ 0.0002709200000000, 0.0000412800000000, 0.0004240700000000 ] - [ -0.0002931500000000, -0.0018015800000000, -0.0033733800000000 ] - [ -0.0000073200000000, 0.0001951000000000, -0.0006434200000000 ] - [ -0.0015045700000000, 0.0002075700000000, 0.0022025600000000 ] - [ 0.0034243300000000, -0.0011407100000000, 0.0001415600000000 ] - [ 0.0013215000000000, -0.0010184900000000, 0.0018500500000000 ] - [ -0.0048600700000000, 0.0026727000000000, 0.0058969000000000 ] - [ -0.0022497400000000, 0.0016317500000000, -0.0042051000000000 ] - [ -0.0012668600000000, 0.0021014600000000, -0.0002360600000000 ] - [ -0.0002737600000000, 0.0014505900000000, 0.0012869500000000 ] - [ -0.0009057700000000, 0.0009984000000000, -0.0001725800000000 ] - [ 0.0009057700000000, 0.0009984000000000, -0.0001725800000000 ] - [ 0.0001832500000000, -0.0013310100000000, -0.0001410200000000 ] - [ 0.0027131100000000, -0.0037971100000000, -0.0005254100000000 ] - [ -0.0001741500000000, -0.0003841500000000, 0.0000076400000000 ] - [ -0.0001652600000000, 0.0001171800000000, -0.0005046800000000 ] - [ 0.0005727000000000, 0.0000369800000000, 0.0009350700000000 ] - [ 0.0001015400000000, 0.0000766600000000, -0.0005461800000000 ] - [ 0.0000000000000000, 0.0000418300000000, -0.0005065600000000 ] - [ 0.0009135200000000, 0.0003434900000000, -0.0014357200000000 ] - [ -0.0000808100000000, -0.0000561100000000, 0.0008068700000000 ] - [ -0.0001716800000000, -0.0000241100000000, 0.0001956400000000 ] - [ -0.0008757000000000, -0.0008356600000000, 0.0006139000000000 ] - [ 0.0000000000000000, 0.0000837000000000, 0.0004694500000000 ] - [ 0.0000000000000000, 0.0005541900000000, 0.0003712400000000 ] - [ 0.0000155700000000, -0.0000378800000000, 0.0003400400000000 ] - [ 0.0001716800000000, -0.0000241100000000, 0.0001956400000000 ] - [ 0.0000000000000000, 0.0005447300000000, -0.0004885300000000 ] - [ -0.0000514600000000, -0.0001894600000000, 0.0005555400000000 ] - [ 0.0000000000000000, -0.0000998500000000, 0.0002544500000000 ] - [ 0.0002227900000000, -0.0002393200000000, 0.0003131500000000 ] - [ 0.0001652600000000, 0.0001171800000000, -0.0005046800000000 ] - [ 0.0007729700000000, -0.0012586500000000, 0.0009821200000000 ] - [ 0.0000000000000000, -0.0003514800000000, -0.0006309200000000 ] - [ 0.0000808100000000, -0.0000561100000000, 0.0008068700000000 ] - [ 0.0000000000000000, -0.0000394900000000, 0.0000343900000000 ] - [ 0.0013036800000000, -0.0001739200000000, -0.0012521100000000 ] - [ -0.0007021500000000, -0.0003190400000000, 0.0004739600000000 ] - [ 0.0008757000000000, -0.0008356600000000, 0.0006139000000000 ] - [ -0.0006615100000000, 0.0006307000000000, 0.0001555200000000 ] - [ 0.0000000000000000, 0.0001291200000000, 0.0006603600000000 ] - [ -0.0001832500000000, -0.0013310100000000, -0.0001410200000000 ] - [ 0.0006615100000000, 0.0006307000000000, 0.0001555200000000 ] - [ 0.0000514600000000, -0.0001894600000000, 0.0005555400000000 ] - [ -0.0007729700000000, -0.0012586500000000, 0.0009821200000000 ] - [ -0.0001015400000000, 0.0000766600000000, -0.0005461800000000 ] - [ -0.0027131100000000, -0.0037971100000000, -0.0005254100000000 ] - [ -0.0005727000000000, 0.0000369800000000, 0.0009350700000000 ] - [ -0.0009135200000000, 0.0003434900000000, -0.0014357200000000 ] - [ -0.0000155700000000, -0.0000378800000000, 0.0003400400000000 ] - [ 0.0001741500000000, -0.0003841500000000, 0.0000076400000000 ] - [ -0.0013036800000000, -0.0001739200000000, -0.0012521100000000 ] - [ 0.0007021500000000, -0.0003190400000000, 0.0004739600000000 ] - [ -0.0002227900000000, -0.0002393200000000, 0.0003131500000000 ] - [ 0.0000618500000000, 0.0006664900000000, -0.0004750400000000 ] - [ -0.0000618500000000, 0.0006664900000000, -0.0004750400000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0009292800000000, 0.0017690400000000 ] - [ 0.0000000000000000, -0.0008533700000000, -0.0018714100000000 ] - [ 0.0000000000000000, 0.0094598700000000, -0.0105337500000000 ] - [ 0.0000000000000000, 0.0049779100000000, 0.0085921100000000 ] - [ 0.0000000000000000, 0.0001484400000000, 0.0008331100000000 ] - [ 0.0000000000000000, 0.0001365200000000, -0.0005793700000000 ] - [ 0.0000000000000000, -0.0001158300000000, -0.0004517000000000 ] - [ 0.0000000000000000, -0.0005675600000000, 0.0003711400000000 ] - [ 0.0000000000000000, 0.1412897800000000, -0.4640840500000000 ] - [ 0.0021210700000000, -0.0018313500000000, 0.0031395600000000 ] - [ 0.0050497100000000, 0.0057359200000000, 0.0051577700000000 ] - [ -0.0006400700000000, 0.0014331100000000, 0.0032941500000000 ] - [ -0.0109378800000000, -0.0059103300000000, -0.0152224100000000 ] - [ 0.0109378800000000, -0.0059103300000000, -0.0152224100000000 ] - [ -0.0021210700000000, -0.0018313500000000, 0.0031395600000000 ] - [ -0.0050497100000000, 0.0057359200000000, 0.0051577700000000 ] - [ 0.0000000000000000, 0.0022028700000000, 0.0016528900000000 ] - [ 0.0006400700000000, 0.0014331100000000, 0.0032941500000000 ] - [ 0.0028478700000000, 0.0002203500000000, 0.0010914700000000 ] - [ 0.0007561800000000, 0.0005595500000000, -0.0034486100000000 ] - [ -0.0028478700000000, 0.0002203500000000, 0.0010914700000000 ] - [ 0.0000000000000000, -0.0000492300000000, -0.0006939200000000 ] - [ -0.0007561800000000, 0.0005595500000000, -0.0034486100000000 ] - [ 0.0000000000000000, -0.0027816200000000, 0.0049350900000000 ] - [ 0.0000000000000000, -0.0005706300000000, -0.0004731300000000 ] - [ -0.0003607100000000, -0.0000637100000000, 0.0011618300000000 ] - [ -0.0006752000000000, -0.0007723000000000, 0.0006576200000000 ] - [ 0.0005409100000000, -0.0002774000000000, 0.0017560800000000 ] - [ -0.0003512200000000, 0.0005815400000000, -0.0021441800000000 ] - [ 0.0003512200000000, 0.0005815400000000, -0.0021441800000000 ] - [ 0.0003607100000000, -0.0000637100000000, 0.0011618300000000 ] - [ 0.0006752000000000, -0.0007723000000000, 0.0006576200000000 ] - [ 0.0000000000000000, 0.0001800300000000, 0.0002334100000000 ] - [ -0.0005409100000000, -0.0002774000000000, 0.0017560800000000 ] - [ -0.0019124500000000, 0.0021220300000000, -0.0020759000000000 ] - [ -0.0030045600000000, -0.0036053900000000, -0.0000590500000000 ] - [ 0.0019124500000000, 0.0021220300000000, -0.0020759000000000 ] - [ 0.0000000000000000, 0.0015312400000000, -0.0006825300000000 ] - [ 0.0030045600000000, -0.0036053900000000, -0.0000590500000000 ] - [ 0.0000000000000000, 0.0002414200000000, 0.0011003600000000 ] - [ 0.0003675900000000, -0.0002624900000000, 0.0006675500000000 ] - [ 0.0001266200000000, -0.0003166700000000, 0.0007506300000000 ] - [ -0.0046984500000000, -0.0028747600000000, -0.0058547500000000 ] - [ 0.0138425200000000, 0.0172387100000000, -0.0003576600000000 ] - [ -0.0013487700000000, -0.0003933200000000, -0.0019543500000000 ] - [ -0.0004063500000000, 0.0020113900000000, 0.0033819600000000 ] - [ 0.0000000000000000, -0.1884089900000000, 0.5277111900000000 ] - [ 0.0034165100000000, 0.0012616100000000, -0.0001302800000000 ] - [ 0.0000835800000000, 0.0002103200000000, -0.0005973000000000 ] - [ -0.0003349200000000, 0.0006067900000000, -0.0010486000000000 ] - [ -0.0020202700000000, -0.0014904500000000, 0.0010844900000000 ] - [ 0.0000000000000000, -0.0009786600000000, -0.0033849400000000 ] - [ 0.0000000000000000, 0.0002518000000000, 0.0001611600000000 ] - [ 0.0014596500000000, 0.0011459000000000, -0.0017401200000000 ] - [ 0.0003349200000000, 0.0006067900000000, -0.0010486000000000 ] - [ 0.0000000000000000, 0.0002754500000000, 0.0007775300000000 ] - [ 0.0025479300000000, -0.0008772900000000, -0.0032250700000000 ] - [ 0.0000000000000000, -0.0013130100000000, -0.0001035400000000 ] - [ -0.0002926000000000, -0.0020163000000000, -0.0011653300000000 ] - [ -0.0138425200000000, 0.0172387100000000, -0.0003576600000000 ] - [ 0.0002883300000000, -0.0006132800000000, -0.0005455800000000 ] - [ 0.0000000000000000, 0.0045090900000000, -0.0305830500000000 ] - [ -0.0000835800000000, 0.0002103200000000, -0.0005973000000000 ] - [ 0.0000000000000000, 0.0023895900000000, -0.0058666700000000 ] - [ -0.0023937700000000, -0.0014537900000000, 0.0044380200000000 ] - [ -0.0013907700000000, -0.0018929500000000, 0.0002364200000000 ] - [ 0.0020202700000000, -0.0014904500000000, 0.0010844900000000 ] - [ -0.0005866700000000, 0.0004866100000000, -0.0007759200000000 ] - [ 0.0000000000000000, -0.0007206700000000, -0.0012334200000000 ] - [ -0.0003675900000000, -0.0002624900000000, 0.0006675500000000 ] - [ 0.0005866700000000, 0.0004866100000000, -0.0007759200000000 ] - [ -0.0025479300000000, -0.0008772900000000, -0.0032250700000000 ] - [ -0.0002883300000000, -0.0006132800000000, -0.0005455800000000 ] - [ 0.0004063500000000, 0.0020113900000000, 0.0033819600000000 ] - [ -0.0001266200000000, -0.0003166700000000, 0.0007506300000000 ] - [ 0.0013487700000000, -0.0003933200000000, -0.0019543500000000 ] - [ -0.0034165100000000, 0.0012616100000000, -0.0001302800000000 ] - [ -0.0014596500000000, 0.0011459000000000, -0.0017401200000000 ] - [ 0.0046984500000000, -0.0028747600000000, -0.0058547500000000 ] - [ 0.0023937700000000, -0.0014537900000000, 0.0044380200000000 ] - [ 0.0013907700000000, -0.0018929500000000, 0.0002364200000000 ] - [ 0.0002926000000000, -0.0020163000000000, -0.0011653300000000 ] - [ 0.0008823700000000, -0.0004217200000000, 0.0002974600000000 ] - [ -0.0008823700000000, -0.0004217200000000, 0.0002974600000000 ] - [ -0.0000551500000000, 0.0014417000000000, 0.0000282000000000 ] - [ -0.0025713800000000, 0.0036698700000000, 0.0006240400000000 ] - [ 0.0002908700000000, 0.0001663500000000, -0.0000145000000000 ] - [ 0.0001855800000000, 0.0004581300000000, 0.0003846600000000 ] - [ -0.0004108800000000, -0.0002269600000000, -0.0006857600000000 ] - [ -0.0002196100000000, 0.0001418800000000, 0.0005532400000000 ] - [ 0.0000000000000000, 0.0001909400000000, 0.0001969500000000 ] - [ -0.0009148400000000, -0.0002186400000000, 0.0014415000000000 ] - [ 0.0001964500000000, -0.0001587600000000, -0.0007989300000000 ] - [ 0.0000438900000000, -0.0000927900000000, -0.0003067300000000 ] - [ 0.0010322200000000, 0.0006446800000000, -0.0008588500000000 ] - [ 0.0000000000000000, -0.0003176000000000, -0.0007799600000000 ] - [ 0.0000000000000000, -0.0003178100000000, -0.0000565900000000 ] - [ 0.0001117700000000, 0.0001529400000000, -0.0002265100000000 ] - [ -0.0000438900000000, -0.0000927900000000, -0.0003067300000000 ] - [ 0.0000000000000000, -0.0005159300000000, 0.0009610800000000 ] - [ 0.0000552800000000, 0.0000658700000000, -0.0005578300000000 ] - [ 0.0000000000000000, -0.0001326400000000, 0.0000553200000000 ] - [ -0.0002421700000000, -0.0003350300000000, -0.0001925300000000 ] - [ -0.0001855800000000, 0.0004581300000000, 0.0003846600000000 ] - [ -0.0007415000000000, 0.0006708900000000, -0.0010987400000000 ] - [ 0.0000000000000000, 0.0003770900000000, 0.0001608300000000 ] - [ -0.0001964500000000, -0.0001587600000000, -0.0007989300000000 ] - [ 0.0000000000000000, 0.0000119600000000, -0.0005061700000000 ] - [ -0.0014551200000000, 0.0003613500000000, 0.0014934200000000 ] - [ 0.0005824500000000, 0.0005328500000000, -0.0004760700000000 ] - [ -0.0010322200000000, 0.0006446800000000, -0.0008588500000000 ] - [ 0.0008204100000000, -0.0004433400000000, -0.0003979000000000 ] - [ 0.0000000000000000, -0.0001562000000000, -0.0001901700000000 ] - [ 0.0000551500000000, 0.0014417000000000, 0.0000282000000000 ] - [ -0.0008204100000000, -0.0004433400000000, -0.0003979000000000 ] - [ -0.0000552800000000, 0.0000658700000000, -0.0005578300000000 ] - [ 0.0007415000000000, 0.0006708900000000, -0.0010987400000000 ] - [ 0.0002196100000000, 0.0001418800000000, 0.0005532400000000 ] - [ 0.0025713800000000, 0.0036698700000000, 0.0006240400000000 ] - [ 0.0004108800000000, -0.0002269600000000, -0.0006857600000000 ] - [ 0.0009148400000000, -0.0002186400000000, 0.0014415000000000 ] - [ -0.0001117700000000, 0.0001529400000000, -0.0002265100000000 ] - [ -0.0002908700000000, 0.0001663500000000, -0.0000145000000000 ] - [ 0.0014551200000000, 0.0003613500000000, 0.0014934200000000 ] - [ -0.0005824500000000, 0.0005328500000000, -0.0004760700000000 ] - [ 0.0002421700000000, -0.0003350300000000, -0.0001925300000000 ] - [ -0.0000806200000000, -0.0000937800000000, 0.0006009400000000 ] - [ 0.0000806200000000, -0.0000937800000000, 0.0006009400000000 ]- atom: 48 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003684500000000, -0.0002132800000000, -0.0001860700000000 ] - [ -0.0046871400000000, 0.0050513600000000, 0.0025939700000000 ] - [ -0.0002829300000000, -0.0016181100000000, 0.0018385900000000 ] - [ 0.0004923200000000, -0.0003135600000000, -0.0024907300000000 ] - [ -0.0002772600000000, 0.0016277000000000, 0.0020939100000000 ] - [ 0.0005024100000000, 0.0003030000000000, -0.0022581100000000 ] - [ 0.0003776000000000, 0.0002262900000000, -0.0004330400000000 ] - [ -0.0046865000000000, -0.0050596800000000, 0.0023546000000000 ] - [ -0.0183802900000000, -0.0118101900000000, -0.0007697600000000 ] - [ -0.0025717300000000, 0.0000056900000000, 0.0004796000000000 ] - [ 0.0010028900000000, -0.0015391400000000, 0.0035711000000000 ] - [ -0.0019412700000000, 0.0001940500000000, 0.0012703700000000 ] - [ 0.0961863100000000, 0.0245669200000000, -0.0726216100000000 ] - [ -0.0077330400000000, 0.0019568400000000, -0.0000055700000000 ] - [ 0.0091315000000000, -0.0015528100000000, 0.0052454200000000 ] - [ -0.0018180100000000, -0.0002469700000000, 0.0009982700000000 ] - [ -0.0003019200000000, -0.0011442200000000, 0.0029885900000000 ] - [ 0.0011491500000000, 0.0014769500000000, 0.0038263400000000 ] - [ -0.0078732700000000, -0.0019162600000000, -0.0002563200000000 ] - [ 0.0086856100000000, 0.0015818200000000, 0.0053219100000000 ] - [ 0.0989730200000000, -0.0266015700000000, -0.0774454400000000 ] - [ -0.0001914800000000, 0.0027577400000000, -0.0024911500000000 ] - [ -0.0020348600000000, -0.0000069900000000, 0.0004678300000000 ] - [ 0.0000679700000000, -0.0006960100000000, 0.0007754600000000 ] - [ -0.0001878800000000, -0.0026145400000000, -0.0020204100000000 ] - [ 0.0019948600000000, -0.0011236100000000, -0.0001867800000000 ] - [ -0.0008930400000000, -0.0002397400000000, 0.0005195100000000 ] - [ 0.0008157000000000, 0.0000962700000000, 0.0013234800000000 ] - [ -0.0020905800000000, 0.0003368700000000, -0.0004169100000000 ] - [ 0.0022437100000000, 0.0003651000000000, -0.0010049900000000 ] - [ -0.0016413900000000, -0.0004658000000000, -0.0002230500000000 ] - [ 0.0009424000000000, -0.0001440800000000, 0.0010573800000000 ] - [ 0.0000708300000000, 0.0005510800000000, 0.0003006300000000 ] - [ -0.0007683400000000, 0.0001903200000000, 0.0007876200000000 ] - [ 0.0021150300000000, -0.0003129800000000, -0.0012694800000000 ] - [ -0.0021704800000000, 0.0004662600000000, -0.0002259700000000 ] - [ -0.0019643600000000, -0.0002831100000000, -0.0006824200000000 ] - [ -0.0184436500000000, 0.0119731900000000, -0.0012466000000000 ] - [ 0.0025221600000000, 0.0011234700000000, -0.0001891500000000 ] - [ -0.0002893000000000, 0.0010042400000000, 0.0034665900000000 ] - [ 0.0007291200000000, 0.0004857400000000, 0.0001042300000000 ] - [ 0.0007964400000000, -0.0003705500000000, 0.0001904300000000 ] - [ -0.0003241800000000, 0.0000297300000000, -0.0010896300000000 ] - [ 0.0385232200000000, 0.0345626400000000, -0.0066452400000000 ] - [ 0.0007890100000000, -0.0001121800000000, 0.0000642800000000 ] - [ 0.0023602100000000, 0.0002150900000000, 0.0002908200000000 ] - [ 0.0031947900000000, 0.0043601100000000, -0.0035500500000000 ] - [ -0.2655862000000000, 0.0026229200000000, 0.2121634600000000 ] - [ -0.0003157600000000, -0.0000822000000000, -0.0002233200000000 ] - [ 0.0006734000000000, 0.0002505300000000, 0.0000807100000000 ] - [ -0.0004330900000000, 0.0005549300000000, -0.0020494600000000 ] - [ -0.0000423200000000, 0.0000424800000000, -0.0002043300000000 ] - [ 0.0000361700000000, -0.0002319600000000, 0.0010635600000000 ] - [ -0.0022645500000000, -0.0010438500000000, -0.0006291600000000 ] - [ -0.0026064900000000, 0.0015657900000000, 0.0005051000000000 ] - [ 0.0006271600000000, -0.0017778600000000, 0.0018380500000000 ] - [ 0.0012450800000000, -0.0000525800000000, -0.0012134200000000 ] - [ 0.0007462700000000, 0.0004793900000000, -0.0024005000000000 ] - [ 0.0008450300000000, 0.0003838200000000, -0.0003780900000000 ] - [ 0.0065656900000000, -0.0022318500000000, -0.0007706900000000 ] - [ 0.0008545500000000, -0.0009641500000000, -0.0004974800000000 ] - [ 0.0024477300000000, 0.0036093600000000, 0.0033358300000000 ] - [ 0.0001978900000000, -0.0001941500000000, -0.0000762500000000 ] - [ 0.0000218300000000, 0.0003357600000000, -0.0009079500000000 ] - [ 0.0021211400000000, 0.0004569500000000, -0.0008509600000000 ] - [ 0.0005725300000000, 0.0004959200000000, 0.0002396400000000 ] - [ 0.0006331800000000, -0.0000893400000000, -0.0001828100000000 ] - [ 0.0022860400000000, -0.0002561700000000, -0.0011112700000000 ] - [ -0.0000430100000000, -0.0001693500000000, -0.0010863600000000 ] - [ -0.0024141800000000, 0.0011753300000000, -0.0007422300000000 ] - [ -0.0108395400000000, -0.0023527600000000, -0.0049532100000000 ] - [ -0.0016864300000000, -0.0000512100000000, -0.0025385000000000 ] - [ -0.0003779600000000, -0.0006787000000000, -0.0008794100000000 ] - [ 0.0141682900000000, -0.0003892200000000, -0.0233890100000000 ] - [ -0.0027517600000000, -0.0016983900000000, 0.0006049100000000 ] - [ -0.0005966400000000, -0.0007545300000000, -0.0017730100000000 ] - [ 0.0041836600000000, 0.0000557900000000, 0.0030743700000000 ] - [ 0.0006056800000000, -0.0003643100000000, 0.0002088700000000 ] - [ 0.0006404800000000, -0.0003005700000000, -0.0006656400000000 ] - [ -0.0106384200000000, 0.0026253400000000, -0.0048834900000000 ] - [ -0.0006447800000000, 0.0004225100000000, 0.0003183100000000 ] - [ -0.0003528100000000, 0.0000903800000000, -0.0007651100000000 ] - [ 0.0390961300000000, -0.0346345400000000, -0.0066668600000000 ] - [ 0.0066120700000000, 0.0028270800000000, -0.0006585100000000 ] - [ -0.0008283700000000, -0.0014847300000000, -0.0004284700000000 ] - [ -0.0005030500000000, 0.0000355700000000, 0.0000876800000000 ] - [ 0.0003110900000000, -0.0000212200000000, -0.0000915900000000 ] - [ 0.0010781100000000, 0.0012143400000000, 0.0005080700000000 ] - [ -0.0008726000000000, -0.0001395600000000, -0.0005915000000000 ] - [ -0.0007615500000000, -0.0002076700000000, 0.0003356200000000 ] - [ 0.0000338800000000, 0.0004740000000000, 0.0007615000000000 ] - [ 0.0008715500000000, 0.0000529000000000, -0.0002561500000000 ] - [ 0.0007542000000000, 0.0000874000000000, -0.0006510100000000 ] - [ -0.0006324100000000, -0.0001574300000000, -0.0000195000000000 ] - [ 0.0008747400000000, -0.0000562500000000, -0.0006605800000000 ] - [ 0.0007424600000000, -0.0007237500000000, -0.0027043900000000 ] - [ 0.0032160100000000, -0.0041493600000000, -0.0032917500000000 ] - [ 0.0012010600000000, 0.0011300100000000, -0.0001745300000000 ] - [ 0.0006995700000000, -0.0003597300000000, -0.0000567300000000 ] - [ 0.0024651000000000, -0.0036098800000000, 0.0038421900000000 ] - [ -0.0000830700000000, -0.0000534200000000, -0.0004928900000000 ] - [ -0.0000444000000000, -0.0002847800000000, 0.0001008400000000 ] - [ -0.0004390400000000, -0.0006319700000000, -0.0003215100000000 ] - [ -0.0010713200000000, 0.0012016100000000, 0.0006071300000000 ] - [ -0.0004221000000000, 0.0000479100000000, -0.0004386400000000 ] - [ 0.0006251000000000, 0.0018104800000000, 0.0013652500000000 ] - [ -0.0004476200000000, -0.0002373800000000, -0.0010738700000000 ] - [ -0.0000463900000000, 0.0001371200000000, -0.0015621300000000 ] - [ -0.0013452600000000, -0.0004245200000000, 0.0010158300000000 ] - [ 0.0142582400000000, 0.0007095800000000, -0.0238865700000000 ] - [ -0.0010282500000000, -0.0000615100000000, -0.0008403700000000 ] - [ -0.0011872600000000, 0.0006243200000000, 0.0007647400000000 ] - [ 0.0000197700000000, -0.0003661600000000, -0.0004353300000000 ] - [ 0.0010746900000000, -0.0010090000000000, -0.0002798400000000 ] - [ 0.0010172600000000, 0.0004374400000000, 0.0005867800000000 ] - [ 0.0002004500000000, -0.0000535000000000, -0.0001935600000000 ] - [ 0.0003465900000000, -0.0000346200000000, -0.0003249500000000 ] - [ 0.0006864200000000, -0.0002821400000000, 0.0002578700000000 ] - [ 0.0005729300000000, 0.0002372400000000, 0.0000522900000000 ] - [ 0.0007189300000000, -0.0001453300000000, -0.0004116200000000 ] - [ -0.0007552000000000, 0.0000526100000000, 0.0000569400000000 ] - [ -0.0009574600000000, 0.0016071400000000, -0.0003212700000000 ] - [ -0.0004316600000000, -0.0001332300000000, -0.0002400500000000 ] - [ 0.0011751000000000, -0.0002373700000000, 0.0008382500000000 ] - [ 0.0024753900000000, 0.0000031200000000, 0.0002702100000000 ] - [ 0.0003591000000000, -0.0005473100000000, -0.0002085000000000 ] - [ 0.0010653400000000, -0.0006328100000000, 0.0006253900000000 ] - [ -0.0010539600000000, -0.0006178500000000, 0.0007224900000000 ]- atom: 48 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003508300000000, 0.0005806800000000, 0.0006742100000000 ] - [ 0.0019265900000000, -0.0010695700000000, -0.0009964200000000 ] - [ -0.0001418100000000, -0.0008721300000000, 0.0003197400000000 ] - [ -0.0003662800000000, -0.0009589300000000, -0.0004887200000000 ] - [ 0.0001418100000000, -0.0008721300000000, -0.0003197400000000 ] - [ 0.0003662800000000, -0.0009589300000000, 0.0004887200000000 ] - [ -0.0003508300000000, 0.0005806800000000, -0.0006742100000000 ] - [ -0.0019265900000000, -0.0010695700000000, 0.0009964200000000 ] - [ -0.0051803800000000, -0.0047858500000000, 0.0002256600000000 ] - [ -0.0002736400000000, 0.0005303600000000, -0.0003234900000000 ] - [ -0.0011389300000000, -0.0001511400000000, 0.0007618300000000 ] - [ -0.0001525900000000, 0.0002045200000000, -0.0000643200000000 ] - [ 0.0369141900000000, 0.0669425400000000, -0.0440162900000000 ] - [ -0.0004350800000000, 0.0020816900000000, 0.0017274900000000 ] - [ -0.0068673800000000, 0.0053011100000000, -0.0054579800000000 ] - [ 0.0001525900000000, 0.0002045200000000, 0.0000643200000000 ] - [ -0.0004380800000000, 0.0009948300000000, -0.0009773700000000 ] - [ 0.0011389300000000, -0.0001511400000000, -0.0007618300000000 ] - [ 0.0004350800000000, 0.0020816900000000, -0.0017274900000000 ] - [ 0.0068673800000000, 0.0053011100000000, 0.0054579800000000 ] - [ -0.0369141900000000, 0.0669425400000000, 0.0440162900000000 ] - [ 0.0010078500000000, -0.0016151900000000, 0.0003047800000000 ] - [ 0.0002736400000000, 0.0005303600000000, 0.0003234900000000 ] - [ 0.0001240700000000, -0.0006340800000000, 0.0001668700000000 ] - [ -0.0010078500000000, -0.0016151900000000, -0.0003047800000000 ] - [ -0.0003618600000000, -0.0012413200000000, 0.0004624600000000 ] - [ 0.0000000600000000, -0.0001436900000000, -0.0002476700000000 ] - [ 0.0001479900000000, -0.0003087500000000, 0.0004458300000000 ] - [ -0.0003196500000000, -0.0008116600000000, -0.0002425600000000 ] - [ -0.0000482600000000, -0.0017990500000000, -0.0001625700000000 ] - [ 0.0001547100000000, -0.0005747600000000, 0.0000429400000000 ] - [ -0.0001479900000000, -0.0003087500000000, -0.0004458300000000 ] - [ -0.0001240700000000, -0.0006340800000000, -0.0001668700000000 ] - [ -0.0000000600000000, -0.0001436900000000, 0.0002476700000000 ] - [ 0.0000482600000000, -0.0017990500000000, 0.0001625700000000 ] - [ -0.0001547100000000, -0.0005747600000000, -0.0000429400000000 ] - [ 0.0003196500000000, -0.0008116600000000, 0.0002425600000000 ] - [ 0.0051803800000000, -0.0047858500000000, -0.0002256600000000 ] - [ 0.0003618600000000, -0.0012413200000000, -0.0004624600000000 ] - [ 0.0004380800000000, 0.0009948300000000, 0.0009773700000000 ] - [ -0.0000904400000000, -0.0000970400000000, -0.0001624200000000 ] - [ 0.0001872800000000, -0.0004048000000000, -0.0000089200000000 ] - [ 0.0003134400000000, -0.0000122100000000, -0.0003031900000000 ] - [ 0.0214276800000000, 0.0093739600000000, -0.0057422900000000 ] - [ 0.0001589500000000, -0.0002075100000000, 0.0002521900000000 ] - [ -0.0006120300000000, -0.0006719300000000, -0.0004546300000000 ] - [ 0.0008697200000000, 0.0013955200000000, -0.0013410700000000 ] - [ 0.0000000000000000, -0.1413579400000000, 0.0000000000000000 ] - [ -0.0000165000000000, -0.0000362800000000, -0.0001769000000000 ] - [ -0.0001872800000000, -0.0004048000000000, 0.0000089200000000 ] - [ 0.0003601500000000, -0.0005953900000000, -0.0021629900000000 ] - [ -0.0000059600000000, 0.0001616200000000, -0.0000144400000000 ] - [ -0.0003737900000000, 0.0004197900000000, -0.0001375600000000 ] - [ 0.0014290300000000, -0.0000106000000000, 0.0008556600000000 ] - [ 0.0009645400000000, -0.0025870400000000, -0.0005109800000000 ] - [ -0.0006497700000000, 0.0006749700000000, -0.0000318500000000 ] - [ 0.0000000000000000, -0.0000968900000000, 0.0000000000000000 ] - [ -0.0001584300000000, -0.0006056600000000, 0.0009610900000000 ] - [ -0.0001535200000000, -0.0006084300000000, 0.0001203900000000 ] - [ 0.0026307400000000, -0.0009121800000000, -0.0005804300000000 ] - [ 0.0001535200000000, -0.0006084300000000, -0.0001203900000000 ] - [ 0.0005484300000000, 0.0008638500000000, 0.0003419200000000 ] - [ -0.0000836900000000, -0.0000927700000000, -0.0000631600000000 ] - [ 0.0000011900000000, 0.0002187000000000, -0.0003686700000000 ] - [ 0.0001096500000000, -0.0002021800000000, -0.0002637100000000 ] - [ 0.0000740000000000, 0.0005643700000000, -0.0001566600000000 ] - [ -0.0001589500000000, -0.0002075100000000, -0.0002521900000000 ] - [ -0.0001096500000000, -0.0002021800000000, 0.0002637100000000 ] - [ 0.0000657100000000, -0.0002562100000000, 0.0003489700000000 ] - [ -0.0014290300000000, -0.0000106000000000, -0.0008556600000000 ] - [ -0.0000646900000000, 0.0012256400000000, 0.0191765700000000 ] - [ 0.0000000000000000, 0.0000399100000000, 0.0000000000000000 ] - [ -0.0007024700000000, -0.0008698400000000, 0.0000120800000000 ] - [ -0.0115808100000000, -0.0037282700000000, 0.0135302600000000 ] - [ -0.0009645400000000, -0.0025870400000000, 0.0005109800000000 ] - [ -0.0003601500000000, -0.0005953900000000, 0.0021629900000000 ] - [ 0.0000000000000000, -0.0005601900000000, 0.0000000000000000 ] - [ 0.0000904400000000, -0.0000970400000000, 0.0001624200000000 ] - [ 0.0000091700000000, -0.0001683600000000, -0.0001414000000000 ] - [ 0.0000646900000000, 0.0012256400000000, -0.0191765700000000 ] - [ -0.0001706100000000, 0.0008793900000000, -0.0002078900000000 ] - [ 0.0007024700000000, -0.0008698400000000, -0.0000120800000000 ] - [ -0.0214276800000000, 0.0093739600000000, 0.0057422900000000 ] - [ -0.0026307400000000, -0.0009121800000000, 0.0005804300000000 ] - [ 0.0001466400000000, 0.0007247600000000, 0.0002118700000000 ] - [ -0.0001731400000000, 0.0006196600000000, 0.0000945900000000 ] - [ 0.0000836900000000, -0.0000927700000000, 0.0000631600000000 ] - [ 0.0006296900000000, 0.0010364400000000, 0.0001475200000000 ] - [ -0.0000841900000000, 0.0000664800000000, -0.0000885100000000 ] - [ 0.0001706100000000, 0.0008793900000000, 0.0002078900000000 ] - [ 0.0003737900000000, 0.0004197900000000, 0.0001375600000000 ] - [ 0.0000000000000000, 0.0003090700000000, 0.0000000000000000 ] - [ -0.0000091700000000, -0.0001683600000000, 0.0001414000000000 ] - [ 0.0001731400000000, 0.0006196600000000, -0.0000945900000000 ] - [ -0.0000013500000000, 0.0000046800000000, -0.0000549700000000 ] - [ 0.0001584300000000, -0.0006056600000000, -0.0009610900000000 ] - [ -0.0008697200000000, 0.0013955200000000, 0.0013410700000000 ] - [ 0.0003747600000000, 0.0004578500000000, -0.0000483500000000 ] - [ -0.0000371500000000, 0.0003004600000000, -0.0000625200000000 ] - [ -0.0005484300000000, 0.0008638500000000, -0.0003419200000000 ] - [ 0.0000000000000000, 0.0000081400000000, 0.0000000000000000 ] - [ 0.0000059600000000, 0.0001616200000000, 0.0000144400000000 ] - [ 0.0002488300000000, 0.0000095000000000, 0.0001207900000000 ] - [ -0.0001693100000000, 0.0010221300000000, 0.0002182500000000 ] - [ -0.0002488300000000, 0.0000095000000000, -0.0001207900000000 ] - [ 0.0006497700000000, 0.0006749700000000, 0.0000318500000000 ] - [ -0.0003134400000000, -0.0000122100000000, 0.0003031900000000 ] - [ -0.0000657100000000, -0.0002562100000000, -0.0003489700000000 ] - [ -0.0000456400000000, 0.0007611800000000, 0.0003068100000000 ] - [ 0.0115808100000000, -0.0037282700000000, -0.0135302600000000 ] - [ 0.0000841900000000, 0.0000664800000000, 0.0000885100000000 ] - [ 0.0000456400000000, 0.0007611800000000, -0.0003068100000000 ] - [ -0.0000011900000000, 0.0002187000000000, 0.0003686700000000 ] - [ -0.0003747600000000, 0.0004578500000000, 0.0000483500000000 ] - [ -0.0000893700000000, 0.0003053000000000, -0.0001902500000000 ] - [ 0.0000000000000000, -0.0000209800000000, 0.0000000000000000 ] - [ 0.0000940000000000, -0.0001259600000000, -0.0000671800000000 ] - [ -0.0000740000000000, 0.0005643700000000, 0.0001566600000000 ] - [ 0.0000371500000000, 0.0003004600000000, 0.0000625200000000 ] - [ 0.0000013500000000, 0.0000046800000000, 0.0000549700000000 ] - [ 0.0000000000000000, 0.0005524800000000, 0.0000000000000000 ] - [ -0.0001466400000000, 0.0007247600000000, -0.0002118700000000 ] - [ 0.0000165000000000, -0.0000362800000000, 0.0001769000000000 ] - [ 0.0000893700000000, 0.0003053000000000, 0.0001902500000000 ] - [ 0.0006120300000000, -0.0006719300000000, 0.0004546300000000 ] - [ -0.0000940000000000, -0.0001259600000000, 0.0000671800000000 ] - [ -0.0006296900000000, 0.0010364400000000, -0.0001475200000000 ] - [ 0.0001693100000000, 0.0010221300000000, -0.0002182500000000 ]- atom: 48 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003519400000000, -0.0005718200000000, -0.0004287400000000 ] - [ -0.0019339000000000, 0.0010666800000000, 0.0012444800000000 ] - [ 0.0001419100000000, 0.0008828700000000, -0.0005657400000000 ] - [ 0.0003659500000000, 0.0009518000000000, 0.0002453000000000 ] - [ -0.0001419100000000, 0.0008828700000000, 0.0005657400000000 ] - [ -0.0003659500000000, 0.0009518000000000, -0.0002453000000000 ] - [ 0.0003519400000000, -0.0005718200000000, 0.0004287400000000 ] - [ 0.0019339000000000, 0.0010666800000000, -0.0012444800000000 ] - [ 0.0051739400000000, 0.0049536900000000, 0.0002473700000000 ] - [ -0.0002594800000000, -0.0005305400000000, 0.0003260400000000 ] - [ 0.0010149700000000, 0.0001027900000000, -0.0010299200000000 ] - [ 0.0000265800000000, -0.0002546500000000, 0.0003314100000000 ] - [ -0.0377379700000000, -0.0662211400000000, 0.0450833300000000 ] - [ 0.0005650700000000, -0.0020374800000000, -0.0014683300000000 ] - [ 0.0074239600000000, -0.0053109500000000, 0.0054610100000000 ] - [ -0.0000265800000000, -0.0002546500000000, -0.0003314100000000 ] - [ 0.0004382000000000, -0.0011416400000000, 0.0005037000000000 ] - [ -0.0010149700000000, 0.0001027900000000, 0.0010299200000000 ] - [ -0.0005650700000000, -0.0020374800000000, 0.0014683300000000 ] - [ -0.0074239600000000, -0.0053109500000000, -0.0054610100000000 ] - [ 0.0377379700000000, -0.0662211400000000, -0.0450833300000000 ] - [ -0.0010080200000000, 0.0017621200000000, -0.0007826200000000 ] - [ 0.0002594800000000, -0.0005305400000000, -0.0003260400000000 ] - [ -0.0001243800000000, 0.0004903600000000, 0.0003090000000000 ] - [ 0.0010080200000000, 0.0017621200000000, 0.0007826200000000 ] - [ -0.0001711700000000, 0.0012439800000000, -0.0004618700000000 ] - [ -0.0001269300000000, 0.0000937400000000, -0.0000194000000000 ] - [ -0.0002752400000000, 0.0002593000000000, -0.0001796200000000 ] - [ 0.0001930800000000, 0.0008637500000000, 0.0005091600000000 ] - [ 0.0001755400000000, 0.0018518500000000, 0.0004296900000000 ] - [ 0.0003778000000000, 0.0005760200000000, -0.0000427600000000 ] - [ 0.0002752400000000, 0.0002593000000000, 0.0001796200000000 ] - [ 0.0001243800000000, 0.0004903600000000, -0.0003090000000000 ] - [ 0.0001269300000000, 0.0000937400000000, 0.0000194000000000 ] - [ -0.0001755400000000, 0.0018518500000000, -0.0004296900000000 ] - [ -0.0003778000000000, 0.0005760200000000, 0.0000427600000000 ] - [ -0.0001930800000000, 0.0008637500000000, -0.0005091600000000 ] - [ -0.0051739400000000, 0.0049536900000000, -0.0002473700000000 ] - [ 0.0001711700000000, 0.0012439800000000, 0.0004618700000000 ] - [ -0.0004382000000000, -0.0011416400000000, -0.0005037000000000 ] - [ 0.0002151200000000, 0.0002120700000000, 0.0000546800000000 ] - [ -0.0000627100000000, 0.0002918400000000, 0.0001166900000000 ] - [ -0.0001989900000000, -0.0002045300000000, 0.0002895700000000 ] - [ -0.0217670700000000, -0.0089095100000000, 0.0056673700000000 ] - [ -0.0000026000000000, 0.0000077900000000, -0.0000015900000000 ] - [ 0.0004990700000000, 0.0008925700000000, 0.0004706700000000 ] - [ -0.0008697500000000, -0.0011601300000000, 0.0010480900000000 ] - [ 0.0000000000000000, 0.1403181800000000, 0.0000000000000000 ] - [ 0.0001314600000000, -0.0001794600000000, 0.0001918800000000 ] - [ 0.0000627100000000, 0.0002918400000000, -0.0001166900000000 ] - [ -0.0002048600000000, 0.0003981900000000, 0.0019234400000000 ] - [ 0.0000062300000000, -0.0004030900000000, -0.0002868700000000 ] - [ 0.0003740100000000, -0.0001778400000000, 0.0004393400000000 ] - [ -0.0013066000000000, 0.0001246300000000, -0.0007495700000000 ] - [ -0.0008407700000000, 0.0024770500000000, 0.0004074300000000 ] - [ 0.0006508000000000, -0.0006466400000000, 0.0005100000000000 ] - [ 0.0000000000000000, -0.0000065600000000, 0.0000000000000000 ] - [ 0.0001592100000000, 0.0003671000000000, -0.0006635000000000 ] - [ 0.0001410400000000, 0.0000261300000000, -0.0000026800000000 ] - [ -0.0026636200000000, 0.0015015300000000, 0.0004661200000000 ] - [ -0.0001410400000000, 0.0000261300000000, 0.0000026800000000 ] - [ -0.0005495600000000, -0.0008406400000000, -0.0008228000000000 ] - [ -0.0000309500000000, -0.0001238200000000, 0.0000770300000000 ] - [ -0.0000009900000000, -0.0002476800000000, -0.0001078600000000 ] - [ -0.0002683200000000, 0.0004045900000000, 0.0005181500000000 ] - [ -0.0001882000000000, -0.0003475500000000, 0.0001411300000000 ] - [ 0.0000026000000000, 0.0000077900000000, 0.0000015900000000 ] - [ 0.0002683200000000, 0.0004045900000000, -0.0005181500000000 ] - [ -0.0000658900000000, 0.0002295300000000, 0.0001279200000000 ] - [ 0.0013066000000000, 0.0001246300000000, 0.0007495700000000 ] - [ -0.0001095400000000, -0.0011326200000000, -0.0197387000000000 ] - [ 0.0000000000000000, -0.0001445200000000, 0.0000000000000000 ] - [ 0.0006909100000000, 0.0002875400000000, -0.0001283400000000 ] - [ 0.0116040200000000, 0.0040291800000000, -0.0133984900000000 ] - [ 0.0008407700000000, 0.0024770500000000, -0.0004074300000000 ] - [ 0.0002048600000000, 0.0003981900000000, -0.0019234400000000 ] - [ 0.0000000000000000, 0.0006684800000000, 0.0000000000000000 ] - [ -0.0002151200000000, 0.0002120700000000, -0.0000546800000000 ] - [ -0.0001233800000000, -0.0000481500000000, 0.0001265900000000 ] - [ 0.0001095400000000, -0.0011326200000000, 0.0197387000000000 ] - [ 0.0002859800000000, -0.0006635500000000, 0.0001943400000000 ] - [ -0.0006909100000000, 0.0002875400000000, 0.0001283400000000 ] - [ 0.0217670700000000, -0.0089095100000000, -0.0056673700000000 ] - [ 0.0026636200000000, 0.0015015300000000, -0.0004661200000000 ] - [ -0.0000217800000000, -0.0006109500000000, -0.0003208100000000 ] - [ 0.0002988300000000, -0.0007356500000000, 0.0000125300000000 ] - [ 0.0000309500000000, -0.0001238200000000, -0.0000770300000000 ] - [ -0.0006176200000000, -0.0004531200000000, -0.0002658600000000 ] - [ 0.0002411100000000, -0.0002670500000000, 0.0003400100000000 ] - [ -0.0002859800000000, -0.0006635500000000, -0.0001943400000000 ] - [ -0.0003740100000000, -0.0001778400000000, -0.0004393400000000 ] - [ 0.0000000000000000, -0.0002052400000000, 0.0000000000000000 ] - [ 0.0001233800000000, -0.0000481500000000, -0.0001265900000000 ] - [ -0.0002988300000000, -0.0007356500000000, -0.0000125300000000 ] - [ 0.0001585100000000, -0.0002054800000000, -0.0001965600000000 ] - [ -0.0001592100000000, 0.0003671000000000, 0.0006635000000000 ] - [ 0.0008697500000000, -0.0011601300000000, -0.0010480900000000 ] - [ -0.0002503900000000, -0.0003433900000000, 0.0001552800000000 ] - [ 0.0001621300000000, -0.0004159900000000, -0.0000463300000000 ] - [ 0.0005495600000000, -0.0008406400000000, 0.0008228000000000 ] - [ 0.0000000000000000, -0.0001114500000000, 0.0000000000000000 ] - [ -0.0000062300000000, -0.0004030900000000, 0.0002868700000000 ] - [ -0.0002624400000000, -0.0005935000000000, -0.0000031500000000 ] - [ 0.0001557500000000, -0.0004383100000000, -0.0003348900000000 ] - [ 0.0002624400000000, -0.0005935000000000, 0.0000031500000000 ] - [ -0.0006508000000000, -0.0006466400000000, -0.0005100000000000 ] - [ 0.0001989900000000, -0.0002045300000000, -0.0002895700000000 ] - [ 0.0000658900000000, 0.0002295300000000, -0.0001279200000000 ] - [ -0.0001115900000000, -0.0005609600000000, -0.0000555000000000 ] - [ -0.0116040200000000, 0.0040291800000000, 0.0133984900000000 ] - [ -0.0002411100000000, -0.0002670500000000, -0.0003400100000000 ] - [ 0.0001115900000000, -0.0005609600000000, 0.0000555000000000 ] - [ 0.0000009900000000, -0.0002476800000000, 0.0001078600000000 ] - [ 0.0002503900000000, -0.0003433900000000, -0.0001552800000000 ] - [ -0.0000674400000000, -0.0001049400000000, -0.0000614300000000 ] - [ 0.0000000000000000, -0.0000830500000000, 0.0000000000000000 ] - [ -0.0001069300000000, -0.0004580400000000, -0.0000491300000000 ] - [ 0.0001882000000000, -0.0003475500000000, -0.0001411300000000 ] - [ -0.0001621300000000, -0.0004159900000000, 0.0000463300000000 ] - [ -0.0001585100000000, -0.0002054800000000, 0.0001965600000000 ] - [ 0.0000000000000000, -0.0004516100000000, 0.0000000000000000 ] - [ 0.0000217800000000, -0.0006109500000000, 0.0003208100000000 ] - [ -0.0001314600000000, -0.0001794600000000, -0.0001918800000000 ] - [ 0.0000674400000000, -0.0001049400000000, 0.0000614300000000 ] - [ -0.0004990700000000, 0.0008925700000000, -0.0004706700000000 ] - [ 0.0001069300000000, -0.0004580400000000, 0.0000491300000000 ] - [ 0.0006176200000000, -0.0004531200000000, 0.0002658600000000 ] - [ -0.0001557500000000, -0.0004383100000000, 0.0003348900000000 ]- atom: 48 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020094600000000, 0.0017662400000000, -0.0008586400000000 ] - [ 0.0058029600000000, -0.0060548100000000, -0.0024731400000000 ] - [ 0.0009017100000000, 0.0013698600000000, -0.0013285300000000 ] - [ -0.0017137700000000, -0.0013425600000000, 0.0018043400000000 ] - [ 0.0008966300000000, -0.0013657400000000, -0.0010920300000000 ] - [ -0.0017208500000000, 0.0013353800000000, 0.0020603500000000 ] - [ -0.0020155400000000, -0.0017625300000000, -0.0010998100000000 ] - [ 0.0057908100000000, 0.0060414900000000, -0.0027170400000000 ] - [ 0.0096793500000000, 0.0070836800000000, 0.0021563600000000 ] - [ 0.0001174900000000, -0.0001465200000000, -0.0004066100000000 ] - [ 0.0008489500000000, 0.0037405500000000, -0.0090179100000000 ] - [ 0.0014283600000000, -0.0006098400000000, -0.0014944600000000 ] - [ -0.0736446900000000, -0.0332420900000000, 0.1255503500000000 ] - [ 0.0052634700000000, -0.0002476900000000, 0.0022497200000000 ] - [ -0.0161898500000000, 0.0027755800000000, -0.0192036800000000 ] - [ 0.0015590500000000, 0.0005617700000000, -0.0017565700000000 ] - [ 0.0008253900000000, 0.0003691300000000, -0.0049589300000000 ] - [ 0.0009648800000000, -0.0037835000000000, -0.0087414500000000 ] - [ 0.0051452400000000, 0.0003135100000000, 0.0019647200000000 ] - [ -0.0167947500000000, -0.0027928700000000, -0.0192790200000000 ] - [ -0.0680041500000000, 0.0302435200000000, 0.1203655000000000 ] - [ -0.0001697500000000, -0.0020536300000000, 0.0031867800000000 ] - [ 0.0006442600000000, 0.0001492600000000, -0.0003984300000000 ] - [ -0.0001820700000000, 0.0003909400000000, -0.0010964600000000 ] - [ -0.0001676800000000, 0.0022015500000000, 0.0036621800000000 ] - [ -0.0022503500000000, 0.0014729100000000, 0.0000871700000000 ] - [ 0.0002692400000000, 0.0001275700000000, -0.0012850800000000 ] - [ -0.0003593300000000, 0.0000758600000000, -0.0021211900000000 ] - [ 0.0010222700000000, -0.0001318500000000, 0.0012136800000000 ] - [ -0.0011362300000000, -0.0001215600000000, 0.0024333700000000 ] - [ 0.0018689100000000, 0.0007213300000000, 0.0002281600000000 ] - [ -0.0002328600000000, -0.0001282300000000, -0.0023873500000000 ] - [ -0.0001839600000000, -0.0005359800000000, -0.0015717500000000 ] - [ 0.0003968800000000, -0.0001790400000000, -0.0010189700000000 ] - [ -0.0012615600000000, 0.0001743600000000, 0.0021639900000000 ] - [ 0.0013384500000000, -0.0007238400000000, 0.0002316700000000 ] - [ 0.0011482000000000, 0.0001789900000000, 0.0009458700000000 ] - [ 0.0097530800000000, -0.0069962100000000, 0.0016858800000000 ] - [ -0.0017215500000000, -0.0014748300000000, 0.0000919100000000 ] - [ 0.0008157700000000, -0.0005146500000000, -0.0044844200000000 ] - [ 0.0002084700000000, -0.0001331100000000, -0.0000910600000000 ] - [ 0.0002175800000000, -0.0000466000000000, 0.0000098800000000 ] - [ -0.0003870200000000, -0.0008903300000000, 0.0020097300000000 ] - [ -0.0107625100000000, -0.0104483000000000, -0.0060661200000000 ] - [ -0.0000534700000000, 0.0000443200000000, 0.0006080300000000 ] - [ -0.0024717100000000, -0.0004607900000000, -0.0008150600000000 ] - [ -0.0017674300000000, -0.0016172900000000, -0.0000272400000000 ] - [ 0.2121942100000000, 0.0033375000000000, -0.3153781600000000 ] - [ 0.0002229300000000, -0.0005860400000000, 0.0007062100000000 ] - [ 0.0000890700000000, -0.0000735400000000, -0.0000952300000000 ] - [ -0.0017677500000000, -0.0015256700000000, 0.0067277000000000 ] - [ 0.0001290000000000, 0.0000626800000000, 0.0004053600000000 ] - [ 0.0002401200000000, -0.0000948500000000, -0.0012871500000000 ] - [ 0.0046384100000000, 0.0030071300000000, 0.0026669100000000 ] - [ 0.0049313000000000, -0.0021178200000000, 0.0034783700000000 ] - [ -0.0005986200000000, 0.0018782400000000, -0.0021718400000000 ] - [ -0.0012144100000000, -0.0000533000000000, 0.0014485200000000 ] - [ -0.0010174200000000, -0.0007189800000000, 0.0033769800000000 ] - [ -0.0008392800000000, -0.0009504900000000, 0.0007891700000000 ] - [ -0.0032499900000000, 0.0012216400000000, -0.0002293400000000 ] - [ -0.0008200300000000, 0.0003636000000000, 0.0006718700000000 ] - [ -0.0011457800000000, -0.0022521200000000, -0.0033593900000000 ] - [ 0.0000024900000000, -0.0002824700000000, 0.0003672900000000 ] - [ -0.0000512500000000, -0.0004370800000000, 0.0007313700000000 ] - [ -0.0011400500000000, -0.0002333800000000, 0.0002116200000000 ] - [ -0.0002234800000000, 0.0001264000000000, -0.0004403400000000 ] - [ -0.0002119200000000, -0.0002437300000000, 0.0003546300000000 ] - [ -0.0009875600000000, 0.0004308600000000, -0.0000326000000000 ] - [ 0.0001539400000000, 0.0003917100000000, 0.0026504300000000 ] - [ 0.0045375000000000, -0.0029085300000000, 0.0025702300000000 ] - [ 0.0029507500000000, 0.0186429500000000, 0.0305910900000000 ] - [ 0.0025405300000000, -0.0000547200000000, 0.0052329100000000 ] - [ -0.0005472100000000, -0.0003530800000000, 0.0019547800000000 ] - [ -0.0257794100000000, 0.0012508500000000, 0.0212966200000000 ] - [ 0.0048327300000000, 0.0020085300000000, 0.0036082800000000 ] - [ -0.0019171900000000, 0.0013293600000000, 0.0069597600000000 ] - [ -0.0030745000000000, 0.0000514700000000, -0.0029843200000000 ] - [ 0.0000812000000000, 0.0002513900000000, 0.0000199800000000 ] - [ -0.0006177300000000, -0.0000348900000000, 0.0006035200000000 ] - [ 0.0030577100000000, -0.0189478500000000, 0.0312793900000000 ] - [ 0.0004423400000000, 0.0003633700000000, -0.0006669600000000 ] - [ -0.0005382800000000, -0.0002273500000000, 0.0020737200000000 ] - [ -0.0109978500000000, 0.0112043000000000, -0.0058434400000000 ] - [ -0.0032588600000000, -0.0006470900000000, -0.0001070400000000 ] - [ 0.0008667800000000, 0.0018618800000000, 0.0003966600000000 ] - [ 0.0003665300000000, 0.0000068300000000, -0.0000193900000000 ] - [ 0.0001174000000000, 0.0000667300000000, 0.0003541700000000 ] - [ -0.0007556000000000, -0.0004888200000000, -0.0008335300000000 ] - [ 0.0009439200000000, -0.0001015000000000, 0.0010334100000000 ] - [ 0.0003288800000000, -0.0001470400000000, -0.0006549500000000 ] - [ 0.0002386200000000, 0.0003343600000000, -0.0015894900000000 ] - [ -0.0002530600000000, 0.0000550600000000, -0.0003333700000000 ] - [ -0.0005023700000000, -0.0001785700000000, 0.0006197100000000 ] - [ 0.0002419800000000, -0.0001211900000000, -0.0001257400000000 ] - [ -0.0005844300000000, -0.0000701400000000, 0.0004583700000000 ] - [ -0.0010156200000000, 0.0004771000000000, 0.0030777300000000 ] - [ -0.0017797600000000, 0.0018815500000000, 0.0002952600000000 ] - [ -0.0011526600000000, -0.0012031600000000, 0.0002909400000000 ] - [ -0.0004300000000000, 0.0000392000000000, -0.0001036000000000 ] - [ -0.0011522600000000, 0.0022907400000000, -0.0028914900000000 ] - [ -0.0004964000000000, -0.0000540400000000, 0.0012804100000000 ] - [ 0.0001294400000000, -0.0003023300000000, 0.0007070300000000 ] - [ 0.0003444700000000, 0.0000952000000000, 0.0007325600000000 ] - [ 0.0008794800000000, -0.0005853600000000, -0.0010396100000000 ] - [ 0.0003575200000000, -0.0006772000000000, 0.0006137000000000 ] - [ -0.0006002100000000, -0.0018525400000000, -0.0026460100000000 ] - [ -0.0004969700000000, 0.0006734700000000, 0.0020216000000000 ] - [ 0.0001555200000000, -0.0004196100000000, 0.0021732500000000 ] - [ 0.0009535300000000, 0.0006989800000000, -0.0008744300000000 ] - [ -0.0253290400000000, -0.0008939800000000, 0.0208215400000000 ] - [ 0.0007867000000000, -0.0000965600000000, 0.0007817900000000 ] - [ 0.0011090100000000, -0.0005000400000000, -0.0011229800000000 ] - [ -0.0000509300000000, 0.0004108000000000, 0.0012092900000000 ] - [ -0.0012794100000000, 0.0013207500000000, 0.0001836500000000 ] - [ -0.0009142300000000, -0.0001837700000000, -0.0008405100000000 ] - [ 0.0001959400000000, -0.0000543300000000, 0.0006524500000000 ] - [ -0.0001900800000000, -0.0004698600000000, 0.0003810700000000 ] - [ -0.0001097900000000, 0.0000924100000000, -0.0004264700000000 ] - [ -0.0005545700000000, -0.0001527000000000, 0.0000044000000000 ] - [ -0.0007420800000000, -0.0001275200000000, 0.0007101700000000 ] - [ -0.0000611600000000, 0.0000535000000000, -0.0010414300000000 ] - [ 0.0007399800000000, -0.0017433600000000, 0.0005061400000000 ] - [ 0.0001085100000000, 0.0003708100000000, 0.0006918700000000 ] - [ -0.0007589000000000, 0.0003841200000000, -0.0005909700000000 ] - [ -0.0023549700000000, 0.0006699800000000, -0.0008239800000000 ] - [ -0.0001762600000000, -0.0001130500000000, 0.0004977100000000 ] - [ -0.0007695900000000, 0.0010731600000000, -0.0007152900000000 ] - [ 0.0008936200000000, 0.0011676600000000, -0.0009213100000000 ]- atom: 56 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007488200000000, -0.0000122300000000, 0.0001116600000000 ] - [ 0.0039299400000000, 0.0000236200000000, 0.0000372300000000 ] - [ 0.0010756200000000, 0.0000035500000000, -0.0001241900000000 ] - [ 0.0019858500000000, -0.0000023300000000, -0.0001213200000000 ] - [ -0.0007785400000000, 0.0000039600000000, 0.0001228400000000 ] - [ -0.0009788700000000, -0.0000031100000000, 0.0001229900000000 ] - [ -0.0008570400000000, 0.0000031400000000, -0.0001233000000000 ] - [ -0.0009882300000000, -0.0000040600000000, -0.0001213800000000 ] - [ 0.0022336200000000, 0.0000751500000000, 0.0002380300000000 ] - [ -0.0001817000000000, -0.0000908900000000, -0.0004004600000000 ] - [ 0.0002703000000000, 0.0000614000000000, -0.0004805400000000 ] - [ -0.0003602100000000, 0.0000003700000000, -0.0000254000000000 ] - [ -0.0007320300000000, 0.0031551400000000, 0.0013951500000000 ] - [ -0.0006020800000000, -0.0030950900000000, -0.0011296500000000 ] - [ 0.0003542900000000, 0.0000876200000000, 0.0004033300000000 ] - [ 0.0003943300000000, -0.0001120800000000, 0.0002121200000000 ] - [ 0.0006022400000000, -0.0000752200000000, -0.0002378500000000 ] - [ -0.0002323600000000, -0.0000505300000000, 0.0002897700000000 ] - [ -0.0012557700000000, -0.0007986500000000, -0.0008499600000000 ] - [ -0.0009182500000000, 0.0001360300000000, -0.0007921800000000 ] - [ -0.0011317100000000, 0.0008536100000000, 0.0005923400000000 ] - [ 0.0473551000000000, -0.0008294300000000, 0.0010016300000000 ] - [ -0.0003863900000000, -0.0001349700000000, 0.0007878000000000 ] - [ 0.0010193700000000, -0.0000706100000000, 0.0002349300000000 ] - [ -0.0030594500000000, 0.0000718700000000, 0.0002378900000000 ] - [ -0.0019641900000000, -0.0002558700000000, 0.0022209200000000 ] - [ -0.0010365300000000, -0.0002854800000000, 0.0007043200000000 ] - [ 0.0007160500000000, 0.0002698200000000, 0.0004356200000000 ] - [ -0.0033841500000000, 0.0002475400000000, 0.0009208100000000 ] - [ -0.0032574500000000, -0.0002043800000000, -0.0006499000000000 ] - [ -0.0014380500000000, 0.0002563300000000, -0.0022187500000000 ] - [ -0.0009079600000000, 0.0002366200000000, -0.0009757000000000 ] - [ -0.0010672300000000, -0.0000719100000000, -0.0002381800000000 ] - [ 0.0008337500000000, -0.0003127000000000, -0.0001807200000000 ] - [ -0.0082052100000000, -0.0037798800000000, 0.0053026300000000 ] - [ -0.0010400400000000, 0.0024213400000000, 0.0021596000000000 ] - [ -0.0080959500000000, 0.0038641200000000, -0.0055747100000000 ] - [ -0.0012279000000000, 0.0000734700000000, -0.0002363300000000 ] - [ -0.0005085700000000, -0.0024305000000000, -0.0021675700000000 ] - [ -0.0004986700000000, -0.0000723000000000, 0.0002369900000000 ] - [ 0.0003398700000000, 0.0002332200000000, -0.0001915600000000 ] - [ 0.0004183200000000, -0.0000738500000000, -0.0001291400000000 ] - [ -0.0001041700000000, -0.0001332700000000, 0.0000563800000000 ] - [ -0.0010275500000000, -0.0008067100000000, -0.0005049500000000 ] - [ 0.0002156100000000, -0.0000375600000000, 0.0002978400000000 ] - [ 0.0006856900000000, 0.0034419400000000, -0.0009375700000000 ] - [ -0.0004842900000000, 0.0001207000000000, -0.0001526300000000 ] - [ 0.0006274400000000, -0.0005982500000000, -0.0006004600000000 ] - [ -0.0002962700000000, -0.0002688600000000, 0.0000687600000000 ] - [ -0.0002151100000000, 0.0000255300000000, 0.0001621000000000 ] - [ -0.0000245300000000, -0.0002317500000000, 0.0001519400000000 ] - [ -0.0004010700000000, -0.0001226900000000, -0.0001526900000000 ] - [ -0.0126661900000000, 0.0000876900000000, 0.0001569500000000 ] - [ -0.0001191600000000, 0.0000176100000000, -0.0000379800000000 ] - [ -0.0000907700000000, -0.0001438700000000, -0.0002724700000000 ] - [ -0.0495762900000000, 0.0006517600000000, -0.0008554000000000 ] - [ 0.0000212200000000, -0.0000530400000000, -0.0000509700000000 ] - [ -0.0002386100000000, -0.0001182200000000, 0.0001513600000000 ] - [ -0.0002953900000000, -0.0004628300000000, -0.0000179600000000 ] - [ -0.0010432100000000, 0.0013865500000000, 0.0003867900000000 ] - [ 0.0002667100000000, -0.0004526500000000, -0.0000129700000000 ] - [ -0.0006276700000000, 0.0000161200000000, -0.0002371200000000 ] - [ -0.0004062200000000, 0.0000544300000000, -0.0000483200000000 ] - [ -0.0002663000000000, -0.0000173800000000, -0.0002351300000000 ] - [ 0.0007128700000000, 0.0007846500000000, -0.0002161100000000 ] - [ 0.0002008200000000, -0.0028145300000000, 0.0026871200000000 ] - [ -0.0001803500000000, 0.0000316000000000, -0.0003984300000000 ] - [ 0.0000498800000000, 0.0002096900000000, 0.0001679300000000 ] - [ -0.0001686400000000, -0.0000154200000000, 0.0002384000000000 ] - [ 0.0002117600000000, -0.0001098600000000, 0.0000841900000000 ] - [ -0.0001103000000000, -0.0000102200000000, -0.0004212200000000 ] - [ 0.0000210100000000, -0.0000544700000000, 0.0000516000000000 ] - [ 0.0002496400000000, -0.0001300600000000, -0.0001037900000000 ] - [ 0.0008066600000000, -0.0032531600000000, 0.0009652400000000 ] - [ 0.0002904200000000, -0.0000500800000000, 0.0002396600000000 ] - [ 0.0000572200000000, -0.0001616200000000, -0.0000478100000000 ] - [ 0.0006253100000000, 0.0007034300000000, 0.0005988400000000 ] - [ -0.0002471000000000, 0.0001072900000000, 0.0001462800000000 ] - [ -0.0002204100000000, -0.0000770600000000, -0.0000674000000000 ] - [ 0.0008739300000000, -0.0005865600000000, 0.0004684100000000 ] - [ 0.0003177400000000, 0.0030357000000000, -0.0027144700000000 ] - [ -0.0002812200000000, -0.0001163600000000, 0.0001363700000000 ] - [ 0.0007636700000000, -0.0002317300000000, 0.0001054100000000 ] - [ 0.0007792100000000, 0.0008130800000000, 0.0000115100000000 ] - [ 0.0003088300000000, 0.0009493400000000, 0.0020847800000000 ] - [ -0.0004193100000000, 0.0007873200000000, 0.0005121100000000 ] - [ 0.0004427600000000, 0.0000347400000000, -0.0001389000000000 ] - [ 0.0018045400000000, 0.0012140300000000, 0.0000905200000000 ] - [ -0.0001795600000000, -0.0002728600000000, -0.0005303200000000 ] - [ 0.0008696400000000, 0.0006274100000000, 0.0004115800000000 ] - [ 0.0007146700000000, 0.0001219000000000, -0.0001532000000000 ] - [ 0.0024568200000000, -0.0004950200000000, -0.0011495000000000 ] - [ 0.0002040000000000, -0.0001017100000000, 0.0000376600000000 ] - [ 0.0007054400000000, 0.0003739200000000, -0.0004640400000000 ] - [ 0.0009088000000000, -0.0001481500000000, -0.0009746200000000 ] - [ 0.0001668800000000, -0.0001213100000000, -0.0001542300000000 ] - [ 0.0003012500000000, 0.0001208800000000, 0.0001534200000000 ] - [ 0.0007128700000000, 0.0004335800000000, 0.0004434300000000 ] - [ 0.0008342100000000, -0.0004978700000000, 0.0003553900000000 ] - [ 0.0003581800000000, 0.0000163100000000, 0.0002364700000000 ] - [ -0.0000469800000000, -0.0001194800000000, 0.0001581200000000 ] - [ 0.0003135700000000, -0.0001219700000000, 0.0001542500000000 ] - [ 0.0006109500000000, 0.0000516000000000, 0.0002395900000000 ] - [ 0.0017880900000000, -0.0006306400000000, -0.0002080900000000 ] - [ -0.0005418300000000, 0.0000137900000000, -0.0000975500000000 ] - [ 0.0006945800000000, 0.0000172300000000, -0.0002373000000000 ] - [ 0.0000872500000000, -0.0001092600000000, -0.0000252500000000 ] - [ 0.0001712500000000, -0.0000169200000000, -0.0002351200000000 ] - [ 0.0005804500000000, 0.0008091500000000, 0.0006829000000000 ] - [ 0.0003565700000000, 0.0000415000000000, -0.0002171100000000 ] - [ 0.0007533100000000, -0.0000521300000000, 0.0007287500000000 ] - [ 0.0024589000000000, -0.0000445000000000, -0.0025537700000000 ] - [ 0.0002423200000000, -0.0000170300000000, 0.0002372500000000 ] - [ 0.0001805700000000, -0.0008213800000000, -0.0021774100000000 ] - [ 0.0023042500000000, 0.0002417400000000, 0.0023043400000000 ] - [ -0.0000422100000000, 0.0000105400000000, -0.0001517300000000 ] - [ -0.0005587700000000, -0.0005993000000000, -0.0000171700000000 ] - [ 0.0009851500000000, -0.0004146500000000, -0.0003984900000000 ] - [ -0.0005456200000000, -0.0009089300000000, -0.0004030700000000 ] - [ -0.0003340600000000, 0.0000703300000000, 0.0007794400000000 ] - [ 0.0024560700000000, 0.0006017500000000, 0.0011482800000000 ] - [ 0.0005832800000000, -0.0003095400000000, -0.0003361600000000 ] - [ 0.0003259400000000, -0.0002455500000000, 0.0001280200000000 ] - [ 0.0007375600000000, -0.0006046200000000, -0.0004319300000000 ] - [ 0.0004724300000000, 0.0001698600000000, 0.0002025500000000 ] - [ 0.0006278800000000, -0.0006345800000000, -0.0001209900000000 ] - [ 0.0096232300000000, -0.0227799400000000, 0.0155885100000000 ] - [ 0.0096569400000000, 0.0236190400000000, -0.0155484400000000 ]- atom: 56 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0014233200000000, -0.0004433000000000 ] - [ 0.0000000000000000, 0.0055161300000000, -0.0072376200000000 ] - [ 0.0000000000000000, -0.0013738900000000, -0.0003534000000000 ] - [ 0.0000000000000000, -0.0026011300000000, 0.0006956100000000 ] - [ 0.0000000000000000, -0.0010250700000000, 0.0004226200000000 ] - [ 0.0000000000000000, -0.0012264400000000, -0.0002329800000000 ] - [ 0.0000000000000000, 0.0009078700000000, 0.0000069000000000 ] - [ 0.0000000000000000, 0.0012663400000000, -0.0003460200000000 ] - [ 0.0000000000000000, -0.0045391400000000, -0.0004907200000000 ] - [ -0.0002154000000000, -0.0011037300000000, -0.0007187100000000 ] - [ 0.0002657700000000, -0.0011888700000000, 0.0003661300000000 ] - [ -0.0005045300000000, -0.0004243700000000, 0.0005592000000000 ] - [ 0.0040302400000000, -0.0055939200000000, -0.0028009900000000 ] - [ -0.0040302400000000, -0.0055939200000000, -0.0028009900000000 ] - [ 0.0002154000000000, -0.0011037300000000, -0.0007187100000000 ] - [ -0.0002657700000000, -0.0011888700000000, 0.0003661300000000 ] - [ 0.0000000000000000, -0.0008823800000000, 0.0022607400000000 ] - [ 0.0005045300000000, -0.0004243700000000, 0.0005592000000000 ] - [ -0.0018118600000000, -0.0008697400000000, -0.0019726600000000 ] - [ 0.0012242300000000, -0.0004893900000000, 0.0015090400000000 ] - [ 0.0018118600000000, -0.0008697400000000, -0.0019726600000000 ] - [ 0.0000000000000000, 0.2106655900000000, -0.2273565000000000 ] - [ -0.0012242300000000, -0.0004893900000000, 0.0015090400000000 ] - [ 0.0000000000000000, 0.0000140200000000, 0.0012146600000000 ] - [ 0.0000000000000000, 0.0017472500000000, -0.0002479700000000 ] - [ -0.0019898600000000, -0.0000749100000000, 0.0028982200000000 ] - [ 0.0000366000000000, 0.0004211400000000, 0.0003011100000000 ] - [ 0.0003461400000000, 0.0009832800000000, 0.0011356700000000 ] - [ 0.0025235500000000, 0.0012945300000000, -0.0028873300000000 ] - [ -0.0025235500000000, 0.0012945300000000, -0.0028873300000000 ] - [ 0.0019898600000000, -0.0000749100000000, 0.0028982200000000 ] - [ -0.0000366000000000, 0.0004211400000000, 0.0003011100000000 ] - [ 0.0000000000000000, -0.0001138900000000, -0.0000470900000000 ] - [ -0.0003461400000000, 0.0009832800000000, 0.0011356700000000 ] - [ -0.0111086900000000, -0.0059308200000000, 0.0061799900000000 ] - [ -0.0007708700000000, 0.0020855600000000, -0.0022740500000000 ] - [ 0.0111086900000000, -0.0059308200000000, 0.0061799900000000 ] - [ 0.0000000000000000, -0.0013312200000000, -0.0005376100000000 ] - [ 0.0007708700000000, 0.0020855600000000, -0.0022740500000000 ] - [ 0.0000000000000000, 0.0001452000000000, 0.0005197000000000 ] - [ 0.0005197100000000, 0.0006623200000000, -0.0002681400000000 ] - [ 0.0005984600000000, -0.0001768600000000, -0.0002663100000000 ] - [ 0.0001327900000000, 0.0003663300000000, -0.0000435000000000 ] - [ 0.0006586100000000, 0.0024693800000000, 0.0005892700000000 ] - [ 0.0002556400000000, 0.0001438900000000, 0.0002551400000000 ] - [ 0.0041870100000000, 0.0054695100000000, -0.0010745500000000 ] - [ 0.0000000000000000, 0.0014319200000000, -0.0004242700000000 ] - [ -0.0017935100000000, 0.0007303000000000, 0.0018639300000000 ] - [ -0.0001566500000000, -0.0005615700000000, -0.0001826200000000 ] - [ 0.0000989500000000, 0.0003287600000000, 0.0004655800000000 ] - [ 0.0000574400000000, 0.0002847700000000, -0.0005838500000000 ] - [ 0.0000000000000000, -0.0001386200000000, -0.0008666700000000 ] - [ 0.0000000000000000, -0.0101967300000000, 0.0047432900000000 ] - [ 0.0003561000000000, 0.0009241000000000, 0.0000537000000000 ] - [ -0.0000989500000000, 0.0003287600000000, 0.0004655800000000 ] - [ 0.0000000000000000, -0.2485193700000000, 0.2744632400000000 ] - [ 0.0003512100000000, 0.0001655300000000, -0.0004239200000000 ] - [ 0.0000000000000000, 0.0014862600000000, -0.0022440000000000 ] - [ 0.0004895800000000, 0.0003499600000000, -0.0002694900000000 ] - [ -0.0006586100000000, 0.0024693800000000, 0.0005892700000000 ] - [ 0.0001223300000000, -0.0002707500000000, -0.0001830200000000 ] - [ 0.0000000000000000, 0.0017838000000000, 0.0010038600000000 ] - [ 0.0001566500000000, -0.0005615700000000, -0.0001826200000000 ] - [ 0.0000000000000000, 0.0002207600000000, -0.0006470100000000 ] - [ 0.0017979100000000, 0.0017472100000000, -0.0005851300000000 ] - [ -0.0009821700000000, 0.0032484000000000, -0.0025246400000000 ] - [ -0.0000574400000000, 0.0002847700000000, -0.0005838500000000 ] - [ 0.0000151800000000, 0.0004721400000000, 0.0005029800000000 ] - [ 0.0000000000000000, -0.0002485800000000, -0.0007360700000000 ] - [ -0.0005197100000000, 0.0006623200000000, -0.0002681400000000 ] - [ -0.0000151800000000, 0.0004721400000000, 0.0005029800000000 ] - [ -0.0003512100000000, 0.0001655300000000, -0.0004239200000000 ] - [ -0.0001223300000000, -0.0002707500000000, -0.0001830200000000 ] - [ -0.0041870100000000, 0.0054695100000000, -0.0010745500000000 ] - [ -0.0005984600000000, -0.0001768600000000, -0.0002663100000000 ] - [ -0.0002556400000000, 0.0001438900000000, 0.0002551400000000 ] - [ 0.0017935100000000, 0.0007303000000000, 0.0018639300000000 ] - [ -0.0003561000000000, 0.0009241000000000, 0.0000537000000000 ] - [ -0.0001327900000000, 0.0003663300000000, -0.0000435000000000 ] - [ -0.0017979100000000, 0.0017472100000000, -0.0005851300000000 ] - [ 0.0009821700000000, 0.0032484000000000, -0.0025246400000000 ] - [ -0.0004895800000000, 0.0003499600000000, -0.0002694900000000 ] - [ -0.0007108800000000, 0.0009323900000000, 0.0002147000000000 ] - [ 0.0007108800000000, 0.0009323900000000, 0.0002147000000000 ] - [ -0.0009372900000000, -0.0023670200000000, 0.0001856200000000 ] - [ 0.0001907700000000, -0.0004160000000000, 0.0009936800000000 ] - [ -0.0000138900000000, -0.0004547500000000, -0.0001553800000000 ] - [ -0.0008149000000000, -0.0005117500000000, 0.0001900700000000 ] - [ -0.0003359800000000, -0.0004553400000000, -0.0009259600000000 ] - [ 0.0005115400000000, 0.0004275600000000, 0.0007543500000000 ] - [ 0.0000000000000000, -0.0005592500000000, 0.0003726000000000 ] - [ -0.0036217700000000, 0.0009236400000000, 0.0022792500000000 ] - [ 0.0002448800000000, 0.0002521000000000, -0.0001961000000000 ] - [ 0.0006019000000000, 0.0003983300000000, -0.0006125600000000 ] - [ 0.0001681900000000, -0.0004669700000000, 0.0000430700000000 ] - [ 0.0000000000000000, -0.0003224500000000, -0.0003034400000000 ] - [ 0.0000000000000000, 0.0006764700000000, 0.0005247700000000 ] - [ -0.0005199900000000, -0.0006133400000000, -0.0004465100000000 ] - [ -0.0006019000000000, 0.0003983300000000, -0.0006125600000000 ] - [ 0.0000000000000000, 0.0005486300000000, 0.0001345900000000 ] - [ 0.0001509400000000, -0.0003104100000000, -0.0004022800000000 ] - [ 0.0000000000000000, 0.0000127600000000, 0.0001338600000000 ] - [ -0.0000155100000000, -0.0003812800000000, -0.0000905200000000 ] - [ 0.0008149000000000, -0.0005117500000000, 0.0001900700000000 ] - [ -0.0000342000000000, -0.0004359600000000, -0.0003111200000000 ] - [ 0.0000000000000000, -0.0005721600000000, -0.0003126600000000 ] - [ -0.0002448800000000, 0.0002521000000000, -0.0001961000000000 ] - [ 0.0000000000000000, -0.0001265400000000, -0.0003629100000000 ] - [ -0.0003940500000000, -0.0005152700000000, 0.0015292200000000 ] - [ -0.0005505700000000, -0.0001766200000000, 0.0004894000000000 ] - [ -0.0001681900000000, -0.0004669700000000, 0.0000430700000000 ] - [ 0.0038112100000000, -0.0004029600000000, -0.0037044500000000 ] - [ 0.0000000000000000, 0.0000856200000000, 0.0000765100000000 ] - [ 0.0009372900000000, -0.0023670200000000, 0.0001856200000000 ] - [ -0.0038112100000000, -0.0004029600000000, -0.0037044500000000 ] - [ -0.0001509400000000, -0.0003104100000000, -0.0004022800000000 ] - [ 0.0000342000000000, -0.0004359600000000, -0.0003111200000000 ] - [ -0.0005115400000000, 0.0004275600000000, 0.0007543500000000 ] - [ -0.0001907700000000, -0.0004160000000000, 0.0009936800000000 ] - [ 0.0003359800000000, -0.0004553400000000, -0.0009259600000000 ] - [ 0.0036217700000000, 0.0009236400000000, 0.0022792500000000 ] - [ 0.0005199900000000, -0.0006133400000000, -0.0004465100000000 ] - [ 0.0000138900000000, -0.0004547500000000, -0.0001553800000000 ] - [ 0.0003940500000000, -0.0005152700000000, 0.0015292200000000 ] - [ 0.0005505700000000, -0.0001766200000000, 0.0004894000000000 ] - [ 0.0000155100000000, -0.0003812800000000, -0.0000905200000000 ] - [ -0.0212579900000000, 0.0220339600000000, -0.0211468800000000 ] - [ 0.0212579900000000, 0.0220339600000000, -0.0211468800000000 ]- atom: 56 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0014599900000000, 0.0006442400000000 ] - [ 0.0000000000000000, -0.0054523000000000, 0.0076747700000000 ] - [ 0.0000000000000000, 0.0013855600000000, 0.0001076200000000 ] - [ 0.0000000000000000, 0.0025855000000000, -0.0009300700000000 ] - [ 0.0000000000000000, 0.0010333400000000, -0.0001787500000000 ] - [ 0.0000000000000000, 0.0012142000000000, 0.0004743600000000 ] - [ 0.0000000000000000, -0.0008963100000000, -0.0002505700000000 ] - [ 0.0000000000000000, -0.0012731800000000, 0.0001049100000000 ] - [ 0.0000000000000000, 0.0046774700000000, 0.0009638000000000 ] - [ -0.0003182100000000, 0.0010952300000000, 0.0007192900000000 ] - [ -0.0003934200000000, 0.0011373900000000, -0.0006362000000000 ] - [ 0.0003756500000000, 0.0003701200000000, -0.0002922000000000 ] - [ -0.0041664600000000, 0.0056492700000000, 0.0030726800000000 ] - [ 0.0041664600000000, 0.0056492700000000, 0.0030726800000000 ] - [ 0.0003182100000000, 0.0010952300000000, 0.0007192900000000 ] - [ 0.0003934200000000, 0.0011373900000000, -0.0006362000000000 ] - [ 0.0000000000000000, 0.0007427400000000, -0.0027495000000000 ] - [ -0.0003756500000000, 0.0003701200000000, -0.0002922000000000 ] - [ 0.0016836900000000, 0.0009226200000000, 0.0017093600000000 ] - [ -0.0017551900000000, 0.0004892100000000, -0.0015129400000000 ] - [ -0.0016836900000000, 0.0009226200000000, 0.0017093600000000 ] - [ 0.0000000000000000, -0.2069848600000000, 0.2175886700000000 ] - [ 0.0017551900000000, 0.0004892100000000, -0.0015129400000000 ] - [ 0.0000000000000000, -0.0001462000000000, -0.0007404300000000 ] - [ 0.0000000000000000, -0.0016029600000000, 0.0007225700000000 ] - [ 0.0014604000000000, 0.0000759200000000, -0.0028824200000000 ] - [ -0.0001684100000000, -0.0004706600000000, -0.0005707500000000 ] - [ -0.0004587400000000, -0.0010183200000000, -0.0008778300000000 ] - [ -0.0026430300000000, -0.0012301700000000, 0.0031375900000000 ] - [ 0.0026430300000000, -0.0012301700000000, 0.0031375900000000 ] - [ -0.0014604000000000, 0.0000759200000000, -0.0028824200000000 ] - [ 0.0001684100000000, -0.0004706600000000, -0.0005707500000000 ] - [ 0.0000000000000000, -0.0000216900000000, -0.0004289900000000 ] - [ 0.0004587400000000, -0.0010183200000000, -0.0008778300000000 ] - [ 0.0109828100000000, 0.0059897600000000, -0.0064390200000000 ] - [ 0.0002306800000000, -0.0020704800000000, 0.0022716100000000 ] - [ -0.0109828100000000, 0.0059897600000000, -0.0064390200000000 ] - [ 0.0000000000000000, 0.0014663200000000, 0.0000636900000000 ] - [ -0.0002306800000000, -0.0020704800000000, 0.0022716100000000 ] - [ 0.0000000000000000, -0.0002813900000000, -0.0000448000000000 ] - [ -0.0003906400000000, -0.0005443900000000, 0.0001564400000000 ] - [ -0.0004697600000000, 0.0000609600000000, 0.0003798800000000 ] - [ -0.0000146600000000, -0.0005807700000000, 0.0000399500000000 ] - [ -0.0006371400000000, -0.0018928600000000, -0.0007086900000000 ] - [ -0.0000964700000000, -0.0003316400000000, -0.0000081500000000 ] - [ -0.0043388500000000, -0.0052859400000000, 0.0011054100000000 ] - [ 0.0000000000000000, -0.0011969500000000, 0.0001171800000000 ] - [ 0.0017954400000000, -0.0006086600000000, -0.0018666800000000 ] - [ 0.0002626800000000, 0.0003353700000000, 0.0002000800000000 ] - [ -0.0002228300000000, -0.0004364300000000, -0.0005791000000000 ] - [ 0.0000985400000000, -0.0004746100000000, 0.0003398900000000 ] - [ 0.0000000000000000, -0.0000945100000000, 0.0005563700000000 ] - [ 0.0000000000000000, 0.0102714900000000, -0.0042225100000000 ] - [ -0.0002266600000000, -0.0008017600000000, 0.0000581600000000 ] - [ 0.0002228300000000, -0.0004364300000000, -0.0005791000000000 ] - [ 0.0000000000000000, 0.2443449500000000, -0.2643956000000000 ] - [ -0.0003510600000000, -0.0002843600000000, 0.0004245800000000 ] - [ 0.0000000000000000, -0.0017265300000000, 0.0025615900000000 ] - [ -0.0005098100000000, -0.0009248000000000, 0.0003918200000000 ] - [ 0.0006371400000000, -0.0018928600000000, -0.0007086900000000 ] - [ -0.0001015600000000, -0.0003045900000000, 0.0000631200000000 ] - [ 0.0000000000000000, -0.0017529200000000, -0.0014738500000000 ] - [ -0.0002626800000000, 0.0003353700000000, 0.0002000800000000 ] - [ 0.0000000000000000, -0.0002446500000000, 0.0001779000000000 ] - [ -0.0019603100000000, -0.0015610000000000, 0.0008325900000000 ] - [ 0.0008643100000000, -0.0030064800000000, 0.0024990700000000 ] - [ -0.0000985400000000, -0.0004746100000000, 0.0003398900000000 ] - [ 0.0001446900000000, -0.0002803200000000, -0.0007513400000000 ] - [ 0.0000000000000000, 0.0002258700000000, 0.0012168500000000 ] - [ 0.0003906400000000, -0.0005443900000000, 0.0001564400000000 ] - [ -0.0001446900000000, -0.0002803200000000, -0.0007513400000000 ] - [ 0.0003510600000000, -0.0002843600000000, 0.0004245800000000 ] - [ 0.0001015600000000, -0.0003045900000000, 0.0000631200000000 ] - [ 0.0043388500000000, -0.0052859400000000, 0.0011054100000000 ] - [ 0.0004697600000000, 0.0000609600000000, 0.0003798800000000 ] - [ 0.0000964700000000, -0.0003316400000000, -0.0000081500000000 ] - [ -0.0017954400000000, -0.0006086600000000, -0.0018666800000000 ] - [ 0.0002266600000000, -0.0008017600000000, 0.0000581600000000 ] - [ 0.0000146600000000, -0.0005807700000000, 0.0000399500000000 ] - [ 0.0019603100000000, -0.0015610000000000, 0.0008325900000000 ] - [ -0.0008643100000000, -0.0030064800000000, 0.0024990700000000 ] - [ 0.0005098100000000, -0.0009248000000000, 0.0003918200000000 ] - [ 0.0006899900000000, -0.0003547400000000, -0.0000951500000000 ] - [ -0.0006899900000000, -0.0003547400000000, -0.0000951500000000 ] - [ 0.0010586100000000, 0.0024779100000000, -0.0003068200000000 ] - [ -0.0000632800000000, 0.0002996000000000, -0.0008780600000000 ] - [ 0.0001328900000000, 0.0002360000000000, 0.0001506500000000 ] - [ 0.0008318900000000, 0.0010835000000000, -0.0003088100000000 ] - [ 0.0004859000000000, 0.0002620300000000, 0.0011655000000000 ] - [ -0.0006273500000000, -0.0002077000000000, -0.0007444100000000 ] - [ 0.0000000000000000, 0.0007885800000000, -0.0006796900000000 ] - [ 0.0035981200000000, -0.0007919400000000, -0.0022641900000000 ] - [ -0.0001257600000000, -0.0004659500000000, 0.0002003800000000 ] - [ -0.0007289000000000, -0.0005103400000000, 0.0004968800000000 ] - [ -0.0000087300000000, 0.0002765100000000, -0.0002876900000000 ] - [ 0.0000000000000000, 0.0000884800000000, -0.0000066200000000 ] - [ 0.0000000000000000, -0.0004407400000000, -0.0002148400000000 ] - [ 0.0006472700000000, 0.0007242000000000, 0.0005554300000000 ] - [ 0.0007289000000000, -0.0005103400000000, 0.0004968800000000 ] - [ 0.0000000000000000, -0.0005184000000000, 0.0003344200000000 ] - [ -0.0001572400000000, 0.0001857700000000, 0.0004073000000000 ] - [ 0.0000000000000000, -0.0002436300000000, 0.0001770800000000 ] - [ -0.0000056600000000, -0.0001940100000000, 0.0002103100000000 ] - [ -0.0008318900000000, 0.0010835000000000, -0.0003088100000000 ] - [ 0.0000534900000000, -0.0001430700000000, 0.0001928000000000 ] - [ 0.0000000000000000, 0.0005944600000000, -0.0001591700000000 ] - [ 0.0001257600000000, -0.0004659500000000, 0.0002003800000000 ] - [ 0.0000000000000000, 0.0000983900000000, -0.0001058100000000 ] - [ 0.0002320200000000, 0.0007001200000000, -0.0012767100000000 ] - [ 0.0004314300000000, 0.0003932700000000, -0.0004948500000000 ] - [ 0.0000087300000000, 0.0002765100000000, -0.0002876900000000 ] - [ -0.0036284100000000, 0.0005842800000000, 0.0034289200000000 ] - [ 0.0000000000000000, -0.0001093300000000, 0.0003935400000000 ] - [ -0.0010586100000000, 0.0024779100000000, -0.0003068200000000 ] - [ 0.0036284100000000, 0.0005842800000000, 0.0034289200000000 ] - [ 0.0001572400000000, 0.0001857700000000, 0.0004073000000000 ] - [ -0.0000534900000000, -0.0001430700000000, 0.0001928000000000 ] - [ 0.0006273500000000, -0.0002077000000000, -0.0007444100000000 ] - [ 0.0000632800000000, 0.0002996000000000, -0.0008780600000000 ] - [ -0.0004859000000000, 0.0002620300000000, 0.0011655000000000 ] - [ -0.0035981200000000, -0.0007919400000000, -0.0022641900000000 ] - [ -0.0006472700000000, 0.0007242000000000, 0.0005554300000000 ] - [ -0.0001328900000000, 0.0002360000000000, 0.0001506500000000 ] - [ -0.0002320200000000, 0.0007001200000000, -0.0012767100000000 ] - [ -0.0004314300000000, 0.0003932700000000, -0.0004948500000000 ] - [ 0.0000056600000000, -0.0001940100000000, 0.0002103100000000 ] - [ 0.0208698800000000, -0.0211084400000000, 0.0209231400000000 ] - [ -0.0208698800000000, -0.0211084400000000, 0.0209231400000000 ]- atom: 56 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0076045300000000, -0.0080301600000000 ] - [ 0.0000000000000000, -0.0061065600000000, 0.0272479600000000 ] - [ 0.0000000000000000, -0.0005990000000000, -0.0007049100000000 ] - [ 0.0000000000000000, 0.0020041300000000, -0.0005237900000000 ] - [ 0.0000000000000000, 0.0008075500000000, -0.0003553000000000 ] - [ 0.0000000000000000, 0.0004950400000000, 0.0004860100000000 ] - [ 0.0000000000000000, -0.0002593800000000, -0.0002514500000000 ] - [ 0.0000000000000000, -0.0008888900000000, 0.0001248900000000 ] - [ 0.0000000000000000, 0.0026029500000000, 0.0020686100000000 ] - [ -0.0019678100000000, -0.0011048000000000, -0.0001698800000000 ] - [ -0.0009530200000000, 0.0011271100000000, -0.0011750900000000 ] - [ 0.0000922600000000, -0.0002729500000000, -0.0012449600000000 ] - [ -0.0030858500000000, 0.0041127300000000, 0.0052412800000000 ] - [ 0.0030858500000000, 0.0041127300000000, 0.0052412800000000 ] - [ 0.0019678100000000, -0.0011048000000000, -0.0001698800000000 ] - [ 0.0009530200000000, 0.0011271100000000, -0.0011750900000000 ] - [ 0.0000000000000000, 0.0007993800000000, -0.0062556900000000 ] - [ -0.0000922600000000, -0.0002729500000000, -0.0012449600000000 ] - [ 0.0004595100000000, 0.0004176800000000, 0.0019750300000000 ] - [ -0.0013765300000000, 0.0004847900000000, -0.0008855300000000 ] - [ -0.0004595100000000, 0.0004176800000000, 0.0019750300000000 ] - [ 0.0000000000000000, -0.2062359400000000, 0.3613061300000000 ] - [ 0.0013765300000000, 0.0004847900000000, -0.0008855300000000 ] - [ 0.0000000000000000, 0.0004380100000000, -0.0026916400000000 ] - [ 0.0000000000000000, -0.0004141100000000, 0.0015224100000000 ] - [ 0.0021092700000000, 0.0004580600000000, -0.0023616400000000 ] - [ 0.0007196200000000, 0.0007779300000000, -0.0032146100000000 ] - [ 0.0015923600000000, 0.0011390500000000, -0.0044774800000000 ] - [ -0.0009568800000000, -0.0023817700000000, 0.0049675100000000 ] - [ 0.0009568800000000, -0.0023817700000000, 0.0049675100000000 ] - [ -0.0021092700000000, 0.0004580600000000, -0.0023616400000000 ] - [ -0.0007196200000000, 0.0007779300000000, -0.0032146100000000 ] - [ 0.0000000000000000, -0.0005530200000000, -0.0010670800000000 ] - [ -0.0015923600000000, 0.0011390500000000, -0.0044774800000000 ] - [ 0.0102752300000000, 0.0065452200000000, -0.0036491600000000 ] - [ 0.0063991500000000, -0.0070091100000000, 0.0010000500000000 ] - [ -0.0102752300000000, 0.0065452200000000, -0.0036491600000000 ] - [ 0.0000000000000000, 0.0004859200000000, 0.0004770300000000 ] - [ -0.0063991500000000, -0.0070091100000000, 0.0010000500000000 ] - [ 0.0000000000000000, 0.0000170300000000, -0.0006349700000000 ] - [ -0.0002802800000000, -0.0003484800000000, 0.0000857800000000 ] - [ -0.0003446300000000, -0.0001023200000000, 0.0002078400000000 ] - [ 0.0001945200000000, -0.0002605700000000, 0.0002892900000000 ] - [ -0.0005850700000000, -0.0013088900000000, -0.0013986300000000 ] - [ 0.0007116000000000, 0.0001842300000000, 0.0008628800000000 ] - [ -0.0038427300000000, -0.0052443300000000, -0.0015414900000000 ] - [ 0.0000000000000000, -0.0003773800000000, -0.0006974600000000 ] - [ 0.0016073500000000, -0.0002189800000000, -0.0024165300000000 ] - [ -0.0014239000000000, -0.0008576600000000, 0.0025729700000000 ] - [ 0.0010404800000000, 0.0015293900000000, 0.0000529400000000 ] - [ 0.0002038200000000, -0.0004679900000000, 0.0002837800000000 ] - [ 0.0000000000000000, -0.0003876200000000, 0.0013224300000000 ] - [ 0.0000000000000000, -0.0148182600000000, 0.0297420600000000 ] - [ -0.0003018200000000, 0.0000701300000000, 0.0002456400000000 ] - [ -0.0010404800000000, 0.0015293900000000, 0.0000529400000000 ] - [ 0.0000000000000000, 0.2626143400000000, -0.4222030800000000 ] - [ -0.0006764800000000, -0.0001806000000000, 0.0009753900000000 ] - [ 0.0000000000000000, -0.0040638000000000, 0.0058296900000000 ] - [ -0.0008195500000000, -0.0011109600000000, 0.0010305100000000 ] - [ 0.0005850700000000, -0.0013088900000000, -0.0013986300000000 ] - [ 0.0000506200000000, -0.0003548600000000, 0.0003129500000000 ] - [ 0.0000000000000000, -0.0012260500000000, -0.0016718400000000 ] - [ 0.0014239000000000, -0.0008576600000000, 0.0025729700000000 ] - [ 0.0000000000000000, -0.0004252100000000, 0.0013077400000000 ] - [ -0.0014801200000000, -0.0012353800000000, 0.0001768600000000 ] - [ 0.0009560200000000, -0.0018279500000000, 0.0010275100000000 ] - [ -0.0002038200000000, -0.0004679900000000, 0.0002837800000000 ] - [ 0.0007337300000000, 0.0000051700000000, -0.0010123800000000 ] - [ 0.0000000000000000, 0.0009581800000000, 0.0037363900000000 ] - [ 0.0002802800000000, -0.0003484800000000, 0.0000857800000000 ] - [ -0.0007337300000000, 0.0000051700000000, -0.0010123800000000 ] - [ 0.0006764800000000, -0.0001806000000000, 0.0009753900000000 ] - [ -0.0000506200000000, -0.0003548600000000, 0.0003129500000000 ] - [ 0.0038427300000000, -0.0052443300000000, -0.0015414900000000 ] - [ 0.0003446300000000, -0.0001023200000000, 0.0002078400000000 ] - [ -0.0007116000000000, 0.0001842300000000, 0.0008628800000000 ] - [ -0.0016073500000000, -0.0002189800000000, -0.0024165300000000 ] - [ 0.0003018200000000, 0.0000701300000000, 0.0002456400000000 ] - [ -0.0001945200000000, -0.0002605700000000, 0.0002892900000000 ] - [ 0.0014801200000000, -0.0012353800000000, 0.0001768600000000 ] - [ -0.0009560200000000, -0.0018279500000000, 0.0010275100000000 ] - [ 0.0008195500000000, -0.0011109600000000, 0.0010305100000000 ] - [ 0.0002011300000000, 0.0001257100000000, -0.0003371700000000 ] - [ -0.0002011300000000, 0.0001257100000000, -0.0003371700000000 ] - [ 0.0051595300000000, 0.0050462200000000, 0.0033908900000000 ] - [ 0.0007285700000000, 0.0018827400000000, -0.0003853400000000 ] - [ -0.0002046700000000, -0.0000777200000000, 0.0005890400000000 ] - [ 0.0002261900000000, 0.0006757700000000, -0.0008496300000000 ] - [ -0.0000733300000000, -0.0001716800000000, 0.0012720500000000 ] - [ -0.0001247700000000, 0.0003114000000000, -0.0009124000000000 ] - [ 0.0000000000000000, 0.0004997100000000, -0.0008821900000000 ] - [ 0.0036112600000000, -0.0005318100000000, -0.0031407600000000 ] - [ 0.0000038400000000, -0.0002615300000000, 0.0003596700000000 ] - [ -0.0008497100000000, -0.0006702600000000, 0.0003801000000000 ] - [ -0.0022271700000000, 0.0004693500000000, 0.0016441300000000 ] - [ 0.0000000000000000, 0.0000797600000000, 0.0002744900000000 ] - [ 0.0000000000000000, -0.0001827900000000, -0.0002442400000000 ] - [ 0.0007514600000000, 0.0004697100000000, 0.0004548600000000 ] - [ 0.0008497100000000, -0.0006702600000000, 0.0003801000000000 ] - [ 0.0000000000000000, -0.0000827200000000, -0.0001086700000000 ] - [ -0.0013268200000000, -0.0001624300000000, 0.0024158400000000 ] - [ 0.0000000000000000, -0.0001112400000000, 0.0004213600000000 ] - [ 0.0002504500000000, -0.0001216600000000, 0.0007234200000000 ] - [ -0.0002261900000000, 0.0006757700000000, -0.0008496300000000 ] - [ 0.0001959500000000, -0.0008153200000000, 0.0011573000000000 ] - [ 0.0000000000000000, 0.0000914600000000, -0.0007867100000000 ] - [ -0.0000038400000000, -0.0002615300000000, 0.0003596700000000 ] - [ 0.0000000000000000, -0.0001470400000000, 0.0002691100000000 ] - [ 0.0020813600000000, 0.0016678600000000, -0.0026104800000000 ] - [ 0.0000634700000000, 0.0004223600000000, -0.0005377200000000 ] - [ 0.0022271700000000, 0.0004693500000000, 0.0016441300000000 ] - [ -0.0025082400000000, -0.0003662300000000, 0.0015513900000000 ] - [ 0.0000000000000000, 0.0001463800000000, 0.0008326500000000 ] - [ -0.0051595300000000, 0.0050462200000000, 0.0033908900000000 ] - [ 0.0025082400000000, -0.0003662300000000, 0.0015513900000000 ] - [ 0.0013268200000000, -0.0001624300000000, 0.0024158400000000 ] - [ -0.0001959500000000, -0.0008153200000000, 0.0011573000000000 ] - [ 0.0001247700000000, 0.0003114000000000, -0.0009124000000000 ] - [ -0.0007285700000000, 0.0018827400000000, -0.0003853400000000 ] - [ 0.0000733300000000, -0.0001716800000000, 0.0012720500000000 ] - [ -0.0036112600000000, -0.0005318100000000, -0.0031407600000000 ] - [ -0.0007514600000000, 0.0004697100000000, 0.0004548600000000 ] - [ 0.0002046700000000, -0.0000777200000000, 0.0005890400000000 ] - [ -0.0020813600000000, 0.0016678600000000, -0.0026104800000000 ] - [ -0.0000634700000000, 0.0004223600000000, -0.0005377200000000 ] - [ -0.0002504500000000, -0.0001216600000000, 0.0007234200000000 ] - [ 0.0107552400000000, -0.0142345700000000, 0.0021440800000000 ] - [ -0.0107552400000000, -0.0142345700000000, 0.0021440800000000 ]- atom: 56 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0076450800000000, 0.0082778600000000 ] - [ 0.0000000000000000, 0.0054076100000000, -0.0255125500000000 ] - [ 0.0000000000000000, 0.0006079100000000, 0.0004661500000000 ] - [ 0.0000000000000000, -0.0019922300000000, 0.0002633500000000 ] - [ 0.0000000000000000, -0.0007933700000000, 0.0005947800000000 ] - [ 0.0000000000000000, -0.0004958300000000, -0.0002323600000000 ] - [ 0.0000000000000000, 0.0002649500000000, 0.0000115100000000 ] - [ 0.0000000000000000, 0.0008744700000000, -0.0003731400000000 ] - [ 0.0000000000000000, -0.0024412300000000, -0.0015743700000000 ] - [ 0.0014347500000000, 0.0011102000000000, 0.0001643900000000 ] - [ 0.0008088000000000, -0.0011615300000000, 0.0009095900000000 ] - [ -0.0002145600000000, 0.0002225200000000, 0.0015006900000000 ] - [ 0.0029448900000000, -0.0040470400000000, -0.0049227300000000 ] - [ -0.0029448900000000, -0.0040470400000000, -0.0049227300000000 ] - [ -0.0014347500000000, 0.0011102000000000, 0.0001643900000000 ] - [ -0.0008088000000000, -0.0011615300000000, 0.0009095900000000 ] - [ 0.0000000000000000, -0.0009113400000000, 0.0057296600000000 ] - [ 0.0002145600000000, 0.0002225200000000, 0.0015006900000000 ] - [ -0.0005857100000000, -0.0003697200000000, -0.0022373600000000 ] - [ 0.0008358100000000, -0.0004796500000000, 0.0008878800000000 ] - [ 0.0005857100000000, -0.0003697200000000, -0.0022373600000000 ] - [ 0.0000000000000000, 0.2208411700000000, -0.3769829900000000 ] - [ -0.0008358100000000, -0.0004796500000000, 0.0008878800000000 ] - [ 0.0000000000000000, -0.0005907600000000, 0.0031534800000000 ] - [ 0.0000000000000000, 0.0005482700000000, -0.0010356100000000 ] - [ -0.0026264200000000, -0.0004550300000000, 0.0023205400000000 ] - [ -0.0008337900000000, -0.0008290700000000, 0.0029368400000000 ] - [ -0.0017347900000000, -0.0012088600000000, 0.0047300400000000 ] - [ 0.0008070200000000, 0.0024183700000000, -0.0046576900000000 ] - [ -0.0008070200000000, 0.0024183700000000, -0.0046576900000000 ] - [ 0.0026264200000000, -0.0004550300000000, 0.0023205400000000 ] - [ 0.0008337900000000, -0.0008290700000000, 0.0029368400000000 ] - [ 0.0000000000000000, 0.0004023100000000, 0.0005890600000000 ] - [ 0.0017347900000000, -0.0012088600000000, 0.0047300400000000 ] - [ -0.0102867900000000, -0.0064346900000000, 0.0033243800000000 ] - [ -0.0068794100000000, 0.0069465600000000, -0.0009529000000000 ] - [ 0.0102867900000000, -0.0064346900000000, 0.0033243800000000 ] - [ 0.0000000000000000, -0.0003385700000000, -0.0009489500000000 ] - [ 0.0068794100000000, 0.0069465600000000, -0.0009529000000000 ] - [ 0.0000000000000000, -0.0001604000000000, 0.0011041000000000 ] - [ 0.0004024100000000, 0.0004629900000000, -0.0001935100000000 ] - [ 0.0004672200000000, -0.0000158500000000, -0.0000997200000000 ] - [ -0.0000772900000000, 0.0000447700000000, -0.0003017300000000 ] - [ 0.0005954900000000, 0.0018823400000000, 0.0012704900000000 ] - [ -0.0005525200000000, -0.0003851800000000, -0.0006071700000000 ] - [ 0.0036897500000000, 0.0054165600000000, 0.0015257000000000 ] - [ 0.0000000000000000, 0.0006163400000000, 0.0003866300000000 ] - [ -0.0015990400000000, 0.0003265100000000, 0.0024001200000000 ] - [ 0.0015479300000000, 0.0006488500000000, -0.0025598100000000 ] - [ -0.0011678500000000, -0.0016504300000000, -0.0001546900000000 ] - [ -0.0000426200000000, 0.0002640200000000, -0.0005336500000000 ] - [ 0.0000000000000000, 0.0001541700000000, -0.0016132200000000 ] - [ 0.0000000000000000, 0.0153713100000000, -0.0302284800000000 ] - [ 0.0004248800000000, 0.0000434300000000, -0.0001334800000000 ] - [ 0.0011678500000000, -0.0016504300000000, -0.0001546900000000 ] - [ 0.0000000000000000, -0.2763817300000000, 0.4365575300000000 ] - [ 0.0006691500000000, 0.0000743500000000, -0.0009664600000000 ] - [ 0.0000000000000000, 0.0037719800000000, -0.0054699800000000 ] - [ 0.0007856700000000, 0.0005091000000000, -0.0009066700000000 ] - [ -0.0005954900000000, 0.0018823400000000, 0.0012704900000000 ] - [ -0.0000345800000000, -0.0002290300000000, -0.0004250500000000 ] - [ 0.0000000000000000, 0.0012436900000000, 0.0011854600000000 ] - [ -0.0015479300000000, 0.0006488500000000, -0.0025598100000000 ] - [ 0.0000000000000000, 0.0004003200000000, -0.0017785100000000 ] - [ 0.0013154700000000, 0.0014261100000000, 0.0000690300000000 ] - [ -0.0010599200000000, 0.0020071800000000, -0.0010084000000000 ] - [ 0.0000426200000000, 0.0002640200000000, -0.0005336500000000 ] - [ -0.0005780200000000, 0.0001950500000000, 0.0007636800000000 ] - [ 0.0000000000000000, -0.0009871200000000, -0.0032392800000000 ] - [ -0.0004024100000000, 0.0004629900000000, -0.0001935100000000 ] - [ 0.0005780200000000, 0.0001950500000000, 0.0007636800000000 ] - [ -0.0006691500000000, 0.0000743500000000, -0.0009664600000000 ] - [ 0.0000345800000000, -0.0002290300000000, -0.0004250500000000 ] - [ -0.0036897500000000, 0.0054165600000000, 0.0015257000000000 ] - [ -0.0004672200000000, -0.0000158500000000, -0.0000997200000000 ] - [ 0.0005525200000000, -0.0003851800000000, -0.0006071700000000 ] - [ 0.0015990400000000, 0.0003265100000000, 0.0024001200000000 ] - [ -0.0004248800000000, 0.0000434300000000, -0.0001334800000000 ] - [ 0.0000772900000000, 0.0000447700000000, -0.0003017300000000 ] - [ -0.0013154700000000, 0.0014261100000000, 0.0000690300000000 ] - [ 0.0010599200000000, 0.0020071800000000, -0.0010084000000000 ] - [ -0.0007856700000000, 0.0005091000000000, -0.0009066700000000 ] - [ -0.0002174100000000, 0.0004583600000000, 0.0004518700000000 ] - [ 0.0002174100000000, 0.0004583600000000, 0.0004518700000000 ] - [ -0.0049746700000000, -0.0048719200000000, -0.0034650400000000 ] - [ -0.0006006500000000, -0.0019835400000000, 0.0004806200000000 ] - [ 0.0003165400000000, -0.0001364500000000, -0.0006002900000000 ] - [ -0.0002033700000000, -0.0000869500000000, 0.0007271000000000 ] - [ 0.0002403800000000, -0.0000222200000000, -0.0010031800000000 ] - [ 0.0000046800000000, -0.0000985600000000, 0.0009162300000000 ] - [ 0.0000000000000000, -0.0002537400000000, 0.0005707200000000 ] - [ -0.0035728600000000, 0.0006313400000000, 0.0031127700000000 ] - [ 0.0001108700000000, 0.0000466700000000, -0.0003416000000000 ] - [ 0.0007179800000000, 0.0005494000000000, -0.0004800000000000 ] - [ 0.0023677300000000, -0.0006597500000000, -0.0018867200000000 ] - [ 0.0000000000000000, -0.0003194000000000, -0.0005745300000000 ] - [ 0.0000000000000000, 0.0004221000000000, 0.0005468400000000 ] - [ -0.0006217400000000, -0.0003478700000000, -0.0003374900000000 ] - [ -0.0007179800000000, 0.0005494000000000, -0.0004800000000000 ] - [ 0.0000000000000000, 0.0001093100000000, 0.0005833400000000 ] - [ 0.0013281400000000, 0.0000593500000000, -0.0024093900000000 ] - [ 0.0000000000000000, -0.0001279900000000, -0.0001164100000000 ] - [ -0.0002626900000000, -0.0004576900000000, -0.0006014600000000 ] - [ 0.0002033700000000, -0.0000869500000000, 0.0007271000000000 ] - [ -0.0001791400000000, 0.0002360400000000, -0.0012668800000000 ] - [ 0.0000000000000000, -0.0000622300000000, 0.0003073700000000 ] - [ -0.0001108700000000, 0.0000466700000000, -0.0003416000000000 ] - [ 0.0000000000000000, 0.0001178400000000, -0.0007408600000000 ] - [ -0.0022218000000000, -0.0014585400000000, 0.0028286300000000 ] - [ -0.0001794600000000, -0.0002064700000000, 0.0005237100000000 ] - [ -0.0023677300000000, -0.0006597500000000, -0.0018867200000000 ] - [ 0.0026223100000000, 0.0005720000000000, -0.0017566300000000 ] - [ 0.0000000000000000, -0.0001709700000000, -0.0003488800000000 ] - [ 0.0049746700000000, -0.0048719200000000, -0.0034650400000000 ] - [ -0.0026223100000000, 0.0005720000000000, -0.0017566300000000 ] - [ -0.0013281400000000, 0.0000593500000000, -0.0024093900000000 ] - [ 0.0001791400000000, 0.0002360400000000, -0.0012668800000000 ] - [ -0.0000046800000000, -0.0000985600000000, 0.0009162300000000 ] - [ 0.0006006500000000, -0.0019835400000000, 0.0004806200000000 ] - [ -0.0002403800000000, -0.0000222200000000, -0.0010031800000000 ] - [ 0.0035728600000000, 0.0006313400000000, 0.0031127700000000 ] - [ 0.0006217400000000, -0.0003478700000000, -0.0003374900000000 ] - [ -0.0003165400000000, -0.0001364500000000, -0.0006002900000000 ] - [ 0.0022218000000000, -0.0014585400000000, 0.0028286300000000 ] - [ 0.0001794600000000, -0.0002064700000000, 0.0005237100000000 ] - [ 0.0002626900000000, -0.0004576900000000, -0.0006014600000000 ] - [ -0.0106033100000000, 0.0146580200000000, -0.0018134700000000 ] - [ 0.0106033100000000, 0.0146580200000000, -0.0018134700000000 ]