# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0de6eb3d-c28e-4cef-bd9e-9aa08d7ec391/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 Al2Ge(O2F)2 / Pnma (62) / materials id 561437](https://mdr.nims.go.jp/datasets/90922fec-e871-4633-8bc8-cf90fcfc29f0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.009542270000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.558009439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.768996650000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.868953100000000, 0.082105180000000, 0.593540720000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.631046900000000, 0.917894820000000, 0.093540720000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.131046900000000, 0.582105180000000, 0.406459280000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.131046900000000, 0.917894820000000, 0.406459280000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.368953100000000, 0.417894820000000, 0.906459280000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.631046900000000, 0.582105180000000, 0.093540720000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.368953100000000, 0.082105180000000, 0.906459280000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.868953100000000, 0.417894820000000, 0.593540720000000 ] mass: 26.981539 - symbol: Ge # 9 coordinates: [ 0.560094500000000, 0.250000000000000, 0.399703280000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.439905500000000, 0.750000000000000, 0.600296720000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.939905500000000, 0.750000000000000, 0.899703280000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.060094500000000, 0.250000000000000, 0.100296720000000 ] mass: 72.640000 - symbol: O # 13 coordinates: [ 0.508565480000000, 0.083536550000000, 0.205791630000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.754052070000000, 0.250000000000000, 0.456681570000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.491434520000000, 0.916463450000000, 0.794208370000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.965280050000000, 0.250000000000000, 0.778605370000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.245947930000000, 0.750000000000000, 0.543318430000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.508565480000000, 0.416463450000000, 0.205791630000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.008565480000000, 0.083536550000000, 0.294208370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.745947930000000, 0.750000000000000, 0.956681570000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.008565480000000, 0.416463450000000, 0.294208370000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.034719950000000, 0.750000000000000, 0.221394630000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.991434520000000, 0.916463450000000, 0.705791630000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.534719950000000, 0.750000000000000, 0.278605370000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.465280050000000, 0.250000000000000, 0.721394630000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.991434520000000, 0.583536550000000, 0.705791630000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.491434520000000, 0.583536550000000, 0.794208370000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.254052070000000, 0.250000000000000, 0.043318430000000 ] mass: 15.999400 - symbol: F # 29 coordinates: [ 0.250666540000000, 0.946542390000000, 0.102752240000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.250666540000000, 0.553457610000000, 0.102752240000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.750666540000000, 0.553457610000000, 0.397247760000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.249333460000000, 0.053457610000000, 0.602752240000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.749333460000000, 0.053457610000000, 0.897247760000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.750666540000000, 0.946542390000000, 0.397247760000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.249333460000000, 0.446542390000000, 0.602752240000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.749333460000000, 0.446542390000000, 0.897247760000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.110993430080216, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116849602353325, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.209687712823199 ] # c*unit_cell: lattice: - [ 9.009542270000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.558009439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.768996650000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.868953100000000, 0.082105180000000, 0.593540720000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.631046900000000, 0.917894820000000, 0.093540720000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.131046900000000, 0.582105180000000, 0.406459280000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.131046900000000, 0.917894820000000, 0.406459280000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.368953100000000, 0.417894820000000, 0.906459280000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.631046900000000, 0.582105180000000, 0.093540720000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.368953100000000, 0.082105180000000, 0.906459280000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.868953100000000, 0.417894820000000, 0.593540720000000 ] mass: 26.981539 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.560094500000000, 0.250000000000000, 0.399703280000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.439905500000000, 0.750000000000000, 0.600296720000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.939905500000000, 0.750000000000000, 0.899703280000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.060094500000000, 0.250000000000000, 0.100296720000000 ] mass: 72.640000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.508565480000000, 0.083536550000000, 0.205791630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.754052070000000, 0.250000000000000, 0.456681570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.491434520000000, 0.916463450000000, 0.794208370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.965280050000000, 0.250000000000000, 0.778605370000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.245947930000000, 0.750000000000000, 0.543318430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.508565480000000, 0.416463450000000, 0.205791630000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.008565480000000, 0.083536550000000, 0.294208370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.745947930000000, 0.750000000000000, 0.956681570000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.008565480000000, 0.416463450000000, 0.294208370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.034719950000000, 0.750000000000000, 0.221394630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.991434520000000, 0.916463450000000, 0.705791630000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.534719950000000, 0.750000000000000, 0.278605370000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.465280050000000, 0.250000000000000, 0.721394630000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.991434520000000, 0.583536550000000, 0.705791630000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.491434520000000, 0.583536550000000, 0.794208370000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.254052070000000, 0.250000000000000, 0.043318430000000 ] mass: 15.999400 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.250666540000000, 0.946542390000000, 0.102752240000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.250666540000000, 0.553457610000000, 0.102752240000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.750666540000000, 0.553457610000000, 0.397247760000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.249333460000000, 0.053457610000000, 0.602752240000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.749333460000000, 0.053457610000000, 0.897247760000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.750666540000000, 0.946542390000000, 0.397247760000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.249333460000000, 0.446542390000000, 0.602752240000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.749333460000000, 0.446542390000000, 0.897247760000000 ] mass: 18.998403 reduced_to: 36supercell: lattice: - [ 9.009542270000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.116018879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.537993300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.868953100000000, 0.041052590000000, 0.296770360000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.868953100000000, 0.541052590000000, 0.296770360000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.868953100000000, 0.041052590000000, 0.796770360000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.868953100000000, 0.541052590000000, 0.796770360000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.631046900000000, 0.458947410000000, 0.046770360000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.631046900000000, 0.958947410000000, 0.046770360000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.631046900000000, 0.458947410000000, 0.546770360000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.631046900000000, 0.958947410000000, 0.546770360000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.131046900000000, 0.291052590000000, 0.203229640000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.131046900000000, 0.791052590000000, 0.203229640000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.131046900000000, 0.291052590000000, 0.703229640000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.131046900000000, 0.791052590000000, 0.703229640000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.131046900000000, 0.458947410000000, 0.203229640000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.131046900000000, 0.958947410000000, 0.203229640000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.131046900000000, 0.458947410000000, 0.703229640000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.131046900000000, 0.958947410000000, 0.703229640000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.368953100000000, 0.208947410000000, 0.453229640000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.368953100000000, 0.708947410000000, 0.453229640000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.368953100000000, 0.208947410000000, 0.953229640000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.368953100000000, 0.708947410000000, 0.953229640000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.631046900000000, 0.291052590000000, 0.046770360000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.631046900000000, 0.791052590000000, 0.046770360000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.631046900000000, 0.291052590000000, 0.546770360000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.631046900000000, 0.791052590000000, 0.546770360000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.368953100000000, 0.041052590000000, 0.453229640000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.368953100000000, 0.541052590000000, 0.453229640000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.368953100000000, 0.041052590000000, 0.953229640000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.368953100000000, 0.541052590000000, 0.953229640000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.868953100000000, 0.208947410000000, 0.296770360000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.868953100000000, 0.708947410000000, 0.296770360000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.868953100000000, 0.208947410000000, 0.796770360000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.868953100000000, 0.708947410000000, 0.796770360000000 ] mass: 26.981539 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.560094500000000, 0.125000000000000, 0.199851640000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.560094500000000, 0.625000000000000, 0.199851640000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.560094500000000, 0.125000000000000, 0.699851640000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.560094500000000, 0.625000000000000, 0.699851640000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.439905500000000, 0.375000000000000, 0.300148360000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.439905500000000, 0.875000000000000, 0.300148360000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.439905500000000, 0.375000000000000, 0.800148360000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.439905500000000, 0.875000000000000, 0.800148360000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.939905500000000, 0.375000000000000, 0.449851640000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.939905500000000, 0.875000000000000, 0.449851640000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.939905500000000, 0.375000000000000, 0.949851640000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.939905500000000, 0.875000000000000, 0.949851640000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.060094500000000, 0.125000000000000, 0.050148360000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.060094500000000, 0.625000000000000, 0.050148360000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.060094500000000, 0.125000000000000, 0.550148360000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 48 coordinates: [ 0.060094500000000, 0.625000000000000, 0.550148360000000 ] mass: 72.640000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.508565480000000, 0.041768275000000, 0.102895815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.508565480000000, 0.541768275000000, 0.102895815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.508565480000000, 0.041768275000000, 0.602895815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.508565480000000, 0.541768275000000, 0.602895815000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.754052070000000, 0.125000000000000, 0.228340785000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.754052070000000, 0.625000000000000, 0.228340785000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.754052070000000, 0.125000000000000, 0.728340785000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.754052070000000, 0.625000000000000, 0.728340785000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.491434520000000, 0.458231725000000, 0.397104185000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.491434520000000, 0.958231725000000, 0.397104185000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.491434520000000, 0.458231725000000, 0.897104185000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.491434520000000, 0.958231725000000, 0.897104185000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.965280050000000, 0.125000000000000, 0.389302685000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.965280050000000, 0.625000000000000, 0.389302685000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.965280050000000, 0.125000000000000, 0.889302685000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.965280050000000, 0.625000000000000, 0.889302685000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.245947930000000, 0.375000000000000, 0.271659215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.245947930000000, 0.875000000000000, 0.271659215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.245947930000000, 0.375000000000000, 0.771659215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.245947930000000, 0.875000000000000, 0.771659215000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.508565480000000, 0.208231725000000, 0.102895815000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.508565480000000, 0.708231725000000, 0.102895815000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.508565480000000, 0.208231725000000, 0.602895815000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.508565480000000, 0.708231725000000, 0.602895815000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.008565480000000, 0.041768275000000, 0.147104185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.008565480000000, 0.541768275000000, 0.147104185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.008565480000000, 0.041768275000000, 0.647104185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.008565480000000, 0.541768275000000, 0.647104185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.745947930000000, 0.375000000000000, 0.478340785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.745947930000000, 0.875000000000000, 0.478340785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.745947930000000, 0.375000000000000, 0.978340785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.745947930000000, 0.875000000000000, 0.978340785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.008565480000000, 0.208231725000000, 0.147104185000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.008565480000000, 0.708231725000000, 0.147104185000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.008565480000000, 0.208231725000000, 0.647104185000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.008565480000000, 0.708231725000000, 0.647104185000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.034719950000000, 0.375000000000000, 0.110697315000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.034719950000000, 0.875000000000000, 0.110697315000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.034719950000000, 0.375000000000000, 0.610697315000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.034719950000000, 0.875000000000000, 0.610697315000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.991434520000000, 0.458231725000000, 0.352895815000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.991434520000000, 0.958231725000000, 0.352895815000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.991434520000000, 0.458231725000000, 0.852895815000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.991434520000000, 0.958231725000000, 0.852895815000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.534719950000000, 0.375000000000000, 0.139302685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.534719950000000, 0.875000000000000, 0.139302685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.534719950000000, 0.375000000000000, 0.639302685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.534719950000000, 0.875000000000000, 0.639302685000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.465280050000000, 0.125000000000000, 0.360697315000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.465280050000000, 0.625000000000000, 0.360697315000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.465280050000000, 0.125000000000000, 0.860697315000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.465280050000000, 0.625000000000000, 0.860697315000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.991434520000000, 0.291768275000000, 0.352895815000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.991434520000000, 0.791768275000000, 0.352895815000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.991434520000000, 0.291768275000000, 0.852895815000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.991434520000000, 0.791768275000000, 0.852895815000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.491434520000000, 0.291768275000000, 0.397104185000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.491434520000000, 0.791768275000000, 0.397104185000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.491434520000000, 0.291768275000000, 0.897104185000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.491434520000000, 0.791768275000000, 0.897104185000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.254052070000000, 0.125000000000000, 0.021659215000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.254052070000000, 0.625000000000000, 0.021659215000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.254052070000000, 0.125000000000000, 0.521659215000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.254052070000000, 0.625000000000000, 0.521659215000000 ] mass: 15.999400 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.250666540000000, 0.473271195000000, 0.051376120000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.250666540000000, 0.973271195000000, 0.051376120000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.250666540000000, 0.473271195000000, 0.551376120000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.250666540000000, 0.973271195000000, 0.551376120000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.250666540000000, 0.276728805000000, 0.051376120000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 118 coordinates: [ 0.250666540000000, 0.776728805000000, 0.051376120000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 119 coordinates: [ 0.250666540000000, 0.276728805000000, 0.551376120000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 120 coordinates: [ 0.250666540000000, 0.776728805000000, 0.551376120000000 ] mass: 18.998403 reduced_to: 117 - symbol: F # 121 coordinates: [ 0.750666540000000, 0.276728805000000, 0.198623880000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.750666540000000, 0.776728805000000, 0.198623880000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.750666540000000, 0.276728805000000, 0.698623880000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.750666540000000, 0.776728805000000, 0.698623880000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.249333460000000, 0.026728805000000, 0.301376120000000 ] mass: 18.998403 reduced_to: 125 - symbol: F # 126 coordinates: [ 0.249333460000000, 0.526728805000000, 0.301376120000000 ] mass: 18.998403 reduced_to: 125 - symbol: F # 127 coordinates: [ 0.249333460000000, 0.026728805000000, 0.801376120000000 ] mass: 18.998403 reduced_to: 125 - symbol: F # 128 coordinates: [ 0.249333460000000, 0.526728805000000, 0.801376120000000 ] mass: 18.998403 reduced_to: 125 - symbol: F # 129 coordinates: [ 0.749333460000000, 0.026728805000000, 0.448623880000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 130 coordinates: [ 0.749333460000000, 0.526728805000000, 0.448623880000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.749333460000000, 0.026728805000000, 0.948623880000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 132 coordinates: [ 0.749333460000000, 0.526728805000000, 0.948623880000000 ] mass: 18.998403 reduced_to: 129 - symbol: F # 133 coordinates: [ 0.750666540000000, 0.473271195000000, 0.198623880000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.750666540000000, 0.973271195000000, 0.198623880000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.750666540000000, 0.473271195000000, 0.698623880000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 136 coordinates: [ 0.750666540000000, 0.973271195000000, 0.698623880000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 137 coordinates: [ 0.249333460000000, 0.223271195000000, 0.301376120000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.249333460000000, 0.723271195000000, 0.301376120000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.249333460000000, 0.223271195000000, 0.801376120000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 140 coordinates: [ 0.249333460000000, 0.723271195000000, 0.801376120000000 ] mass: 18.998403 reduced_to: 137 - symbol: F # 141 coordinates: [ 0.749333460000000, 0.223271195000000, 0.448623880000000 ] mass: 18.998403 reduced_to: 141 - symbol: F # 142 coordinates: [ 0.749333460000000, 0.723271195000000, 0.448623880000000 ] mass: 18.998403 reduced_to: 141 - symbol: F # 143 coordinates: [ 0.749333460000000, 0.223271195000000, 0.948623880000000 ] mass: 18.998403 reduced_to: 141 - symbol: F # 144 coordinates: [ 0.749333460000000, 0.723271195000000, 0.948623880000000 ] mass: 18.998403 reduced_to: 141displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2089467000000000, 0.0085176800000000, 0.0096797800000000 ] - [ -0.0005438300000000, -0.0001036100000000, 0.0000603800000000 ] - [ -0.0086730200000000, -0.0024583200000000, -0.0000765100000000 ] - [ -0.0003594700000000, -0.0000111900000000, 0.0002998500000000 ] - [ -0.0003896200000000, -0.0004378100000000, 0.0004798400000000 ] - [ 0.0111960700000000, 0.0076194300000000, 0.0188614200000000 ] - [ -0.0003898400000000, -0.0001912700000000, 0.0002709700000000 ] - [ 0.0111974600000000, 0.0144785700000000, -0.0132222600000000 ] - [ 0.0021332600000000, 0.0027320600000000, -0.0002162300000000 ] - [ 0.0021299000000000, -0.0019614700000000, -0.0015140900000000 ] - [ 0.0013446000000000, 0.0019239000000000, 0.0003155600000000 ] - [ 0.0013467800000000, -0.0016902000000000, 0.0009006300000000 ] - [ 0.0003509000000000, 0.0001545100000000, -0.0002565100000000 ] - [ 0.0247645800000000, -0.0213340000000000, -0.0109287100000000 ] - [ 0.0002736000000000, 0.0002031700000000, -0.0001089500000000 ] - [ 0.0023186900000000, -0.0007801900000000, 0.0022025200000000 ] - [ 0.0056971400000000, -0.0015248800000000, -0.0021653800000000 ] - [ 0.0015344700000000, 0.0003388400000000, -0.0003846100000000 ] - [ 0.0051470000000000, 0.0011315000000000, 0.0008518400000000 ] - [ 0.0011871100000000, 0.0003633900000000, -0.0003623700000000 ] - [ -0.0003142700000000, -0.0035505300000000, 0.0026698800000000 ] - [ -0.0002854400000000, 0.0031265600000000, 0.0012021800000000 ] - [ -0.0002860500000000, -0.0018517700000000, -0.0006010000000000 ] - [ -0.0003149800000000, 0.0013567900000000, -0.0000234300000000 ] - [ 0.0127527400000000, 0.0005595500000000, 0.0003697800000000 ] - [ 0.0005788100000000, -0.0001402600000000, -0.0003798000000000 ] - [ 0.0086938300000000, -0.0004891500000000, 0.0012685800000000 ] - [ 0.0005376900000000, -0.0001020300000000, -0.0003127800000000 ] - [ -0.0230952300000000, -0.0023530900000000, -0.0080041100000000 ] - [ -0.0026709000000000, -0.0010095200000000, -0.0006368800000000 ] - [ -0.0049453600000000, 0.0011231400000000, 0.0010157900000000 ] - [ -0.0011010600000000, 0.0000686200000000, 0.0004923100000000 ] - [ 0.0290821000000000, -0.0127979300000000, 0.0079016800000000 ] - [ -0.0004641200000000, 0.0004455600000000, -0.0006019000000000 ] - [ 0.0005648800000000, -0.0032696400000000, -0.0033508300000000 ] - [ -0.0004400000000000, 0.0002898000000000, -0.0003560300000000 ] - [ 0.0016121500000000, -0.0010125100000000, 0.0002114400000000 ] - [ 0.0085542000000000, 0.0048367600000000, 0.0002810000000000 ] - [ 0.0011748700000000, -0.0006272800000000, 0.0006419200000000 ] - [ 0.0033683200000000, 0.0011845800000000, 0.0006634400000000 ] - [ -0.0011327500000000, 0.0010957600000000, 0.0000729200000000 ] - [ -0.0142349700000000, -0.0116155300000000, 0.0093367700000000 ] - [ -0.0010273600000000, 0.0006411700000000, -0.0001956700000000 ] - [ -0.0070961100000000, -0.0009833400000000, -0.0011195100000000 ] - [ 0.0043497900000000, 0.0196821500000000, -0.0152741400000000 ] - [ -0.0000667600000000, -0.0005258900000000, 0.0000009000000000 ] - [ 0.0085662100000000, 0.0043906100000000, 0.0171014500000000 ] - [ -0.0000249200000000, -0.0005233600000000, 0.0005557800000000 ] - [ -0.0091422500000000, 0.0011232900000000, -0.0049139800000000 ] - [ -0.0004866400000000, 0.0005425400000000, 0.0002736500000000 ] - [ -0.0045208600000000, 0.0021741600000000, 0.0031811400000000 ] - [ -0.0004794000000000, 0.0005229900000000, 0.0002723200000000 ] - [ 0.0299246200000000, -0.0087246000000000, 0.0083820300000000 ] - [ 0.0012426600000000, -0.0001521800000000, 0.0004414900000000 ] - [ 0.0036739900000000, 0.0015838500000000, 0.0016335000000000 ] - [ 0.0011345900000000, -0.0001152600000000, 0.0003093800000000 ] - [ 0.0003278400000000, -0.0001799300000000, -0.0001612200000000 ] - [ -0.0065352800000000, -0.0035765400000000, -0.0003664000000000 ] - [ 0.0003001800000000, -0.0002815000000000, -0.0003345500000000 ] - [ -0.0015934000000000, -0.0017637800000000, -0.0019291700000000 ] - [ 0.0239027900000000, 0.0102194800000000, 0.0090206400000000 ] - [ 0.0003389600000000, 0.0005893200000000, 0.0000687400000000 ] - [ 0.0039318100000000, -0.0030638200000000, 0.0052833100000000 ] - [ 0.0003354800000000, 0.0001324100000000, 0.0002164700000000 ] - [ -0.0016460200000000, -0.0001709700000000, -0.0004083400000000 ] - [ -0.0063253000000000, 0.0015511700000000, -0.0006088900000000 ] - [ -0.0014437700000000, -0.0001258900000000, -0.0004960000000000 ] - [ -0.0029214500000000, 0.0001719800000000, -0.0009844800000000 ] - [ -0.0047080500000000, 0.0030246200000000, -0.0032166600000000 ] - [ -0.0006724000000000, -0.0012941900000000, 0.0003550400000000 ] - [ -0.0011147600000000, 0.0005028100000000, 0.0007573400000000 ] - [ -0.0005614700000000, -0.0009703900000000, 0.0004085700000000 ] - [ 0.0288007600000000, -0.0034758400000000, -0.0151581400000000 ] - [ -0.0004337500000000, 0.0006239500000000, -0.0002212700000000 ] - [ 0.0009442200000000, 0.0020465800000000, -0.0040524900000000 ] - [ -0.0004335900000000, 0.0005989500000000, -0.0003408100000000 ] - [ -0.0000800500000000, 0.0003610700000000, 0.0002508700000000 ] - [ 0.0057552500000000, -0.0044200500000000, -0.0002959600000000 ] - [ -0.0001243000000000, 0.0004569900000000, -0.0001221200000000 ] - [ 0.0017810800000000, -0.0035482700000000, -0.0030444100000000 ] - [ 0.0022229900000000, -0.0063111600000000, 0.0000466100000000 ] - [ -0.0003495100000000, 0.0004472300000000, 0.0004358700000000 ] - [ -0.0007006800000000, -0.0038347100000000, -0.0038931400000000 ] - [ -0.0003175600000000, 0.0000330500000000, -0.0004158000000000 ] - [ -0.0000846300000000, -0.0007974900000000, -0.0000100800000000 ] - [ 0.0013346200000000, 0.0040456600000000, 0.0031604000000000 ] - [ -0.0001602100000000, -0.0006415000000000, -0.0002594400000000 ] - [ -0.0008929600000000, 0.0030929000000000, -0.0048175300000000 ] - [ 0.0005953200000000, -0.0009497800000000, 0.0003164300000000 ] - [ 0.0374651900000000, -0.0194252900000000, 0.0048527400000000 ] - [ 0.0006136700000000, -0.0007471900000000, 0.0002403300000000 ] - [ 0.0025948200000000, 0.0006904700000000, 0.0005972500000000 ] - [ -0.0004253100000000, 0.0009635000000000, 0.0000583000000000 ] - [ -0.0037240500000000, -0.0042236500000000, -0.0002854700000000 ] - [ -0.0001354900000000, 0.0004006700000000, 0.0000480200000000 ] - [ -0.0006512200000000, -0.0013680300000000, 0.0004599800000000 ] - [ -0.0076899800000000, 0.0016959300000000, 0.0034027300000000 ] - [ -0.0000425000000000, -0.0001576300000000, 0.0000034700000000 ] - [ -0.0016723700000000, 0.0008193300000000, 0.0001442700000000 ] - [ 0.0000077900000000, -0.0001562100000000, -0.0000726000000000 ] - [ 0.0013319200000000, -0.0022735600000000, -0.0001382600000000 ] - [ 0.0017239100000000, 0.0069957300000000, 0.0009611600000000 ] - [ 0.0010510700000000, -0.0006309300000000, -0.0004024600000000 ] - [ 0.0014675300000000, 0.0012629600000000, 0.0000723500000000 ] - [ -0.0002434300000000, 0.0016092500000000, -0.0001908200000000 ] - [ -0.0004140800000000, -0.0010325700000000, 0.0001537200000000 ] - [ -0.0001394900000000, 0.0015344700000000, -0.0012565000000000 ] - [ -0.0003462800000000, -0.0003272400000000, -0.0006233300000000 ] - [ -0.0066722100000000, -0.0027356100000000, 0.0022791100000000 ] - [ 0.0004586600000000, 0.0001042100000000, -0.0002021000000000 ] - [ -0.0052205200000000, -0.0007274700000000, -0.0003782700000000 ] - [ 0.0005040000000000, 0.0001359800000000, -0.0002815400000000 ] - [ -0.0004033500000000, 0.0000849900000000, -0.0000085300000000 ] - [ -0.0048736500000000, 0.0006262000000000, 0.0020686800000000 ] - [ -0.0003922800000000, 0.0000808200000000, -0.0000169200000000 ] - [ -0.0027007000000000, 0.0001614000000000, -0.0004835300000000 ] - [ -0.0013845200000000, -0.0003706300000000, 0.0000705100000000 ] - [ -0.0009631600000000, 0.0002265900000000, 0.0003336600000000 ] - [ -0.0010275100000000, -0.0004613500000000, 0.0000550400000000 ] - [ -0.0009518900000000, 0.0002325000000000, 0.0000694700000000 ] - [ 0.0005833400000000, 0.0039334700000000, -0.0007681700000000 ] - [ 0.0008326700000000, -0.0010946700000000, 0.0007282500000000 ] - [ 0.0004808900000000, 0.0000641500000000, 0.0002635200000000 ] - [ 0.0002469900000000, -0.0005532100000000, 0.0003294800000000 ] - [ -0.0071426100000000, -0.0002854900000000, -0.0027913900000000 ] - [ 0.0000673800000000, -0.0001231400000000, -0.0000981100000000 ] - [ -0.0010323300000000, -0.0000008500000000, -0.0001289500000000 ] - [ 0.0000892500000000, -0.0001361300000000, -0.0001224500000000 ] - [ 0.0297860700000000, 0.0002046800000000, -0.0243598600000000 ] - [ 0.0003978800000000, -0.0000357500000000, 0.0000262500000000 ] - [ 0.0032761300000000, 0.0013066100000000, -0.0046860100000000 ] - [ 0.0003608600000000, -0.0000386100000000, 0.0000039500000000 ] - [ -0.0000011900000000, 0.0002544800000000, 0.0001765600000000 ] - [ 0.0259722900000000, 0.0181896400000000, 0.0103498800000000 ] - [ -0.0000762900000000, 0.0001670200000000, 0.0001096000000000 ] - [ 0.0015381500000000, -0.0006391100000000, 0.0039465100000000 ] - [ -0.0016656900000000, -0.0000497600000000, -0.0004483400000000 ] - [ -0.0004592300000000, 0.0004731600000000, -0.0002312200000000 ] - [ -0.0006510200000000, -0.0001363800000000, -0.0002260300000000 ] - [ -0.0000990600000000, 0.0001941000000000, -0.0002316700000000 ] - [ 0.0028047500000000, 0.0012812900000000, 0.0019999800000000 ] - [ 0.0009198200000000, -0.0003630800000000, -0.0002455500000000 ] - [ 0.0015401400000000, 0.0004663800000000, -0.0013143500000000 ] - [ 0.0006129600000000, -0.0004329400000000, -0.0001921600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2093039500000000, -0.0073731700000000, -0.0084650300000000 ] - [ 0.0007346600000000, 0.0000656100000000, 0.0004967800000000 ] - [ 0.0088598900000000, 0.0024178200000000, 0.0006256400000000 ] - [ 0.0005486000000000, -0.0000262000000000, 0.0002532500000000 ] - [ 0.0002018200000000, 0.0004722500000000, 0.0000757800000000 ] - [ -0.0113637300000000, -0.0076321500000000, -0.0183421000000000 ] - [ 0.0002014700000000, 0.0002282700000000, 0.0002828400000000 ] - [ -0.0113621200000000, -0.0144398700000000, 0.0138450900000000 ] - [ -0.0023242100000000, -0.0027579700000000, -0.0003348400000000 ] - [ -0.0023285200000000, 0.0019217800000000, 0.0009615300000000 ] - [ -0.0015432900000000, -0.0019664300000000, -0.0008733400000000 ] - [ -0.0015410900000000, 0.0016527800000000, -0.0014565800000000 ] - [ -0.0005409100000000, -0.0001193100000000, -0.0002963800000000 ] - [ -0.0247811100000000, 0.0210958700000000, 0.0102017000000000 ] - [ -0.0004655300000000, -0.0001665400000000, -0.0004473900000000 ] - [ -0.0025238900000000, 0.0008154300000000, -0.0027491200000000 ] - [ -0.0055157400000000, 0.0015852300000000, 0.0016247300000000 ] - [ -0.0013476600000000, -0.0003071800000000, -0.0001666300000000 ] - [ -0.0049547100000000, -0.0010888400000000, -0.0014042500000000 ] - [ -0.0009972300000000, -0.0003292000000000, -0.0001942900000000 ] - [ 0.0001284700000000, 0.0035084700000000, -0.0021098400000000 ] - [ 0.0001037500000000, -0.0031625300000000, -0.0006487600000000 ] - [ 0.0001026300000000, 0.0018185700000000, 0.0011553700000000 ] - [ 0.0001285300000000, -0.0014003200000000, 0.0005821400000000 ] - [ -0.0125503000000000, -0.0005802900000000, -0.0008617900000000 ] - [ -0.0003896800000000, 0.0001020900000000, -0.0001733900000000 ] - [ -0.0085176000000000, 0.0004557300000000, -0.0018458400000000 ] - [ -0.0003483700000000, 0.0000656100000000, -0.0002436700000000 ] - [ 0.0232920600000000, 0.0022934300000000, 0.0085751200000000 ] - [ 0.0028630300000000, 0.0010484100000000, 0.0011933300000000 ] - [ 0.0051389700000000, -0.0010842100000000, -0.0004671100000000 ] - [ 0.0012904100000000, -0.0000321200000000, 0.0000616300000000 ] - [ -0.0297893500000000, 0.0130081800000000, -0.0087171900000000 ] - [ -0.0001473700000000, -0.0004488700000000, -0.0000960100000000 ] - [ -0.0011670600000000, 0.0032683600000000, 0.0026551900000000 ] - [ -0.0001696500000000, -0.0002930100000000, -0.0003385200000000 ] - [ -0.0009994100000000, 0.0010167600000000, 0.0004841000000000 ] - [ -0.0079431600000000, -0.0048786800000000, 0.0003944700000000 ] - [ -0.0005620100000000, 0.0006288500000000, 0.0000562100000000 ] - [ -0.0027564200000000, -0.0011873900000000, 0.0000365500000000 ] - [ 0.0017468300000000, -0.0011013800000000, -0.0007728300000000 ] - [ 0.0148700000000000, 0.0116555300000000, -0.0100652100000000 ] - [ 0.0016397900000000, -0.0006447800000000, -0.0005033700000000 ] - [ 0.0076994500000000, 0.0009892500000000, 0.0004232700000000 ] - [ -0.0049616300000000, -0.0196781600000000, 0.0158888800000000 ] - [ -0.0005476300000000, 0.0005275500000000, 0.0006979200000000 ] - [ -0.0092315400000000, -0.0043129900000000, -0.0163715300000000 ] - [ -0.0005896900000000, 0.0005245800000000, 0.0001416400000000 ] - [ 0.0082423600000000, -0.0000829000000000, 0.0054758400000000 ] - [ -0.0004156600000000, 0.0005190700000000, 0.0002675700000000 ] - [ 0.0035978800000000, -0.0011131800000000, -0.0026472300000000 ] - [ -0.0004299600000000, 0.0005173400000000, 0.0002551700000000 ] - [ -0.0289702400000000, 0.0097381700000000, -0.0082665400000000 ] - [ 0.0004265200000000, 0.0001523600000000, 0.0001702600000000 ] - [ -0.0020095600000000, -0.0015826500000000, -0.0010206700000000 ] - [ 0.0005566900000000, 0.0001158300000000, 0.0003063600000000 ] - [ 0.0005790400000000, -0.0008648700000000, -0.0003691100000000 ] - [ 0.0074545900000000, 0.0025596200000000, -0.0001835100000000 ] - [ 0.0006007700000000, -0.0007818200000000, -0.0002080900000000 ] - [ 0.0024970300000000, 0.0007203500000000, 0.0014008300000000 ] - [ -0.0233412600000000, -0.0096247700000000, -0.0084430100000000 ] - [ -0.0000601800000000, -0.0005900700000000, 0.0001020800000000 ] - [ -0.0036480600000000, 0.0030638200000000, -0.0050965300000000 ] - [ -0.0000452400000000, -0.0001322700000000, -0.0000255200000000 ] - [ -0.0000414600000000, 0.0001693100000000, -0.0002070900000000 ] - [ 0.0046525300000000, -0.0015348300000000, -0.0000034000000000 ] - [ -0.0002211500000000, 0.0001257800000000, -0.0001151700000000 ] - [ 0.0012412900000000, -0.0001695700000000, 0.0003690900000000 ] - [ 0.0037699600000000, -0.0040690500000000, 0.0037392800000000 ] - [ -0.0002309200000000, 0.0002345000000000, 0.0001878300000000 ] - [ 0.0002087500000000, -0.0015678600000000, -0.0002189800000000 ] - [ -0.0003481800000000, -0.0000678900000000, 0.0001199300000000 ] - [ -0.0285703700000000, 0.0045659200000000, 0.0131751800000000 ] - [ -0.0004670700000000, 0.0004413300000000, -0.0003241600000000 ] - [ -0.0018369700000000, -0.0010087900000000, 0.0035224800000000 ] - [ -0.0004743900000000, 0.0004453100000000, -0.0001912400000000 ] - [ -0.0016069900000000, -0.0003605200000000, 0.0003643800000000 ] - [ -0.0074404200000000, 0.0044257200000000, 0.0009016100000000 ] - [ -0.0015511200000000, -0.0004556900000000, 0.0007351100000000 ] - [ -0.0034541700000000, 0.0035389400000000, 0.0036491200000000 ] - [ -0.0031245500000000, 0.0052429600000000, -0.0005841800000000 ] - [ -0.0005500400000000, -0.0015125800000000, -0.0009807500000000 ] - [ -0.0002051300000000, 0.0028029700000000, 0.0033908600000000 ] - [ -0.0005900100000000, -0.0010761500000000, -0.0001141500000000 ] - [ -0.0001999600000000, 0.0007966700000000, -0.0001716700000000 ] - [ -0.0016125700000000, -0.0040386300000000, -0.0033399900000000 ] - [ -0.0001194100000000, 0.0006431300000000, 0.0000867400000000 ] - [ 0.0006108500000000, -0.0030937100000000, 0.0046491500000000 ] - [ 0.0003122500000000, -0.0000946800000000, 0.0002170600000000 ] - [ -0.0357975400000000, 0.0170775800000000, -0.0038513700000000 ] - [ 0.0002905700000000, -0.0003076600000000, 0.0002995000000000 ] - [ -0.0016894400000000, -0.0017514700000000, -0.0000547000000000 ] - [ 0.0001449700000000, -0.0009628600000000, 0.0001128000000000 ] - [ 0.0034256400000000, 0.0042225500000000, 0.0004682100000000 ] - [ -0.0001558200000000, -0.0004012900000000, 0.0001423900000000 ] - [ 0.0003668900000000, 0.0013710000000000, -0.0002898500000000 ] - [ 0.0079735700000000, -0.0017300700000000, -0.0035746200000000 ] - [ 0.0003314500000000, 0.0001592600000000, -0.0001914700000000 ] - [ 0.0019603600000000, -0.0008243400000000, -0.0003296400000000 ] - [ 0.0002697700000000, 0.0001570900000000, -0.0000946100000000 ] - [ -0.0004226300000000, 0.0033282400000000, 0.0006660000000000 ] - [ -0.0008225200000000, -0.0059594700000000, -0.0004295900000000 ] - [ -0.0001479100000000, 0.0016909900000000, 0.0009447100000000 ] - [ -0.0005637100000000, -0.0002051700000000, 0.0004680500000000 ] - [ 0.0011496000000000, -0.0005707500000000, -0.0003404100000000 ] - [ 0.0013212000000000, 0.0020891500000000, -0.0006893300000000 ] - [ 0.0010407400000000, -0.0004703900000000, 0.0007102600000000 ] - [ 0.0012523700000000, 0.0013783200000000, 0.0000872700000000 ] - [ 0.0083748500000000, 0.0027425200000000, -0.0028896300000000 ] - [ 0.0012071700000000, -0.0001037500000000, -0.0004090700000000 ] - [ 0.0069371900000000, 0.0007091500000000, -0.0002488600000000 ] - [ 0.0011871400000000, -0.0001351900000000, -0.0003343900000000 ] - [ -0.0000379400000000, 0.0001465700000000, -0.0001304700000000 ] - [ 0.0044424800000000, -0.0003993200000000, -0.0021977600000000 ] - [ -0.0000490200000000, 0.0001504900000000, -0.0001232400000000 ] - [ 0.0022654200000000, 0.0000730500000000, 0.0003277200000000 ] - [ 0.0009407100000000, 0.0001397600000000, -0.0002100500000000 ] - [ 0.0005224100000000, -0.0004560800000000, -0.0004735700000000 ] - [ 0.0005895100000000, 0.0002282400000000, -0.0001987500000000 ] - [ 0.0005123900000000, -0.0004629600000000, -0.0002116200000000 ] - [ -0.0010226600000000, -0.0041538300000000, 0.0009063000000000 ] - [ -0.0012767800000000, 0.0008630900000000, -0.0005888100000000 ] - [ -0.0009252600000000, -0.0002945200000000, -0.0001251900000000 ] - [ -0.0006906700000000, 0.0003223800000000, -0.0001913900000000 ] - [ 0.0075506200000000, 0.0000687300000000, 0.0026407100000000 ] - [ 0.0003749900000000, -0.0001076200000000, -0.0000429900000000 ] - [ 0.0014768200000000, -0.0002308600000000, -0.0000118500000000 ] - [ 0.0003528000000000, -0.0000940400000000, -0.0000186600000000 ] - [ -0.0302502000000000, -0.0007496500000000, 0.0261374100000000 ] - [ 0.0000433800000000, -0.0001947800000000, 0.0001135700000000 ] - [ -0.0028398800000000, -0.0015352600000000, 0.0048282100000000 ] - [ 0.0000803600000000, -0.0001917200000000, 0.0001358100000000 ] - [ -0.0004408900000000, -0.0000230900000000, -0.0000355900000000 ] - [ -0.0272192700000000, -0.0190900700000000, -0.0111811700000000 ] - [ -0.0003659200000000, 0.0000645700000000, 0.0000312500000000 ] - [ -0.0019793300000000, 0.0008653600000000, -0.0037939300000000 ] - [ 0.0021126400000000, 0.0002736300000000, 0.0003093900000000 ] - [ 0.0009027200000000, -0.0002398900000000, 0.0000914500000000 ] - [ 0.0010953300000000, 0.0003659300000000, 0.0000880000000000 ] - [ 0.0005418400000000, 0.0000375700000000, 0.0000921800000000 ] - [ -0.0023677700000000, -0.0010528800000000, -0.0018568500000000 ] - [ -0.0004805000000000, 0.0005946300000000, 0.0003875100000000 ] - [ -0.0010989200000000, -0.0002348000000000, 0.0014543500000000 ] - [ -0.0001725200000000, 0.0006624700000000, 0.0003333000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0078783400000000, -0.2308896900000000, 0.0029570200000000 ] - [ 0.0000101900000000, 0.0046744300000000, -0.0000582300000000 ] - [ -0.0023473500000000, -0.0077999800000000, 0.0022859700000000 ] - [ 0.0001014100000000, 0.0040162500000000, -0.0000352200000000 ] - [ -0.0003056900000000, 0.0041501800000000, 0.0003462100000000 ] - [ 0.0143636500000000, -0.0051099900000000, 0.0162297400000000 ] - [ -0.0005519600000000, 0.0041508200000000, 0.0009538400000000 ] - [ 0.0075436000000000, -0.0050621400000000, -0.0082038600000000 ] - [ 0.0018550500000000, 0.0047198100000000, -0.0012377500000000 ] - [ -0.0028320200000000, 0.0047125800000000, 0.0022314200000000 ] - [ 0.0015776500000000, 0.0032271700000000, 0.0011138900000000 ] - [ -0.0020379600000000, 0.0032329900000000, -0.0017479000000000 ] - [ 0.0000436200000000, 0.0043612400000000, -0.0008208200000000 ] - [ -0.0212571900000000, -0.0085343800000000, 0.0170192600000000 ] - [ 0.0000916700000000, 0.0040057400000000, -0.0003787100000000 ] - [ -0.0008904900000000, -0.0085390000000000, -0.0025314900000000 ] - [ 0.0016503200000000, 0.0021629200000000, 0.0011828500000000 ] - [ -0.0002282300000000, 0.0037335500000000, -0.0010404500000000 ] - [ -0.0010155100000000, -0.0019902100000000, -0.0029096400000000 ] - [ -0.0002504200000000, 0.0029312300000000, 0.0001349900000000 ] - [ -0.0014792900000000, 0.0045989800000000, -0.0028894200000000 ] - [ 0.0017365400000000, 0.0038629500000000, 0.0020070500000000 ] - [ -0.0032474900000000, 0.0038642200000000, 0.0031095400000000 ] - [ 0.0034238200000000, 0.0045966100000000, -0.0025128600000000 ] - [ 0.0006690100000000, -0.0129657500000000, -0.0011686200000000 ] - [ -0.0000260900000000, 0.0040689200000000, 0.0000718400000000 ] - [ -0.0003857100000000, -0.0056754600000000, -0.0013180800000000 ] - [ 0.0000121700000000, 0.0037881000000000, 0.0000475700000000 ] - [ 0.0024152900000000, 0.0395766700000000, -0.0019605800000000 ] - [ 0.0011244900000000, 0.0066289200000000, 0.0013354400000000 ] - [ -0.0010065300000000, -0.0017514800000000, 0.0016380300000000 ] - [ 0.0000447800000000, 0.0036673100000000, 0.0002804900000000 ] - [ -0.0272537200000000, -0.0102867400000000, -0.0073404700000000 ] - [ 0.0001050900000000, 0.0041776600000000, -0.0001688000000000 ] - [ -0.0005243300000000, -0.0058405300000000, 0.0001406600000000 ] - [ -0.0000628100000000, 0.0038231500000000, -0.0004794500000000 ] - [ 0.0002523800000000, 0.0041487100000000, 0.0005190800000000 ] - [ 0.0012836100000000, -0.0004357600000000, -0.0015222600000000 ] - [ 0.0002745400000000, 0.0031109600000000, 0.0004545400000000 ] - [ 0.0004315500000000, -0.0019855700000000, -0.0006154200000000 ] - [ 0.0004099000000000, 0.0061167800000000, 0.0010229300000000 ] - [ -0.0011061400000000, 0.0271492800000000, -0.0201285900000000 ] - [ 0.0004175400000000, 0.0039194500000000, -0.0012150600000000 ] - [ -0.0015071700000000, -0.0011365000000000, 0.0062079200000000 ] - [ 0.0080377100000000, -0.0081062200000000, -0.0097403000000000 ] - [ -0.0005861900000000, 0.0046744700000000, 0.0008222600000000 ] - [ 0.0122847700000000, -0.0088223100000000, 0.0244373100000000 ] - [ -0.0006514100000000, 0.0045297900000000, -0.0001596900000000 ] - [ -0.0004770100000000, 0.0112530400000000, 0.0032730300000000 ] - [ -0.0003828400000000, -0.0020752900000000, -0.0004020500000000 ] - [ -0.0023735500000000, 0.0056724500000000, 0.0016514300000000 ] - [ -0.0003495700000000, -0.0019695300000000, -0.0003853700000000 ] - [ -0.0099317700000000, 0.0444032900000000, -0.0093409700000000 ] - [ 0.0005927500000000, -0.0024300100000000, 0.0001892200000000 ] - [ 0.0019032500000000, 0.0032819800000000, -0.0002842000000000 ] - [ 0.0007111400000000, -0.0020292500000000, 0.0003306000000000 ] - [ 0.0005917000000000, -0.0031496300000000, -0.0010063900000000 ] - [ -0.0021467500000000, 0.0032082700000000, 0.0016665900000000 ] - [ 0.0006069000000000, -0.0028411500000000, -0.0007971200000000 ] - [ -0.0004195400000000, 0.0029051300000000, 0.0005042600000000 ] - [ 0.0096603000000000, 0.0406336000000000, 0.0074980700000000 ] - [ 0.0002060400000000, -0.0030477100000000, 0.0002383100000000 ] - [ -0.0000672300000000, 0.0038491200000000, -0.0000287300000000 ] - [ 0.0001044400000000, -0.0022242300000000, -0.0000641500000000 ] - [ -0.0011825700000000, -0.0021107900000000, -0.0002151500000000 ] - [ 0.0033740800000000, -0.0008065700000000, -0.0010048600000000 ] - [ -0.0010560400000000, -0.0015483000000000, -0.0004611500000000 ] - [ 0.0003752700000000, 0.0010615200000000, 0.0005996100000000 ] - [ 0.0053438900000000, -0.0025870100000000, 0.0047858600000000 ] - [ -0.0008291700000000, -0.0028731200000000, 0.0004324400000000 ] - [ -0.0003939800000000, 0.0006167700000000, -0.0012760100000000 ] - [ -0.0007249400000000, -0.0027219600000000, 0.0011036400000000 ] - [ -0.0035994800000000, 0.0254110300000000, -0.0028333100000000 ] - [ -0.0003212300000000, -0.0024250100000000, 0.0004589400000000 ] - [ -0.0006531200000000, 0.0105422400000000, -0.0053373900000000 ] - [ -0.0003552300000000, -0.0022404700000000, 0.0004653300000000 ] - [ -0.0003841400000000, -0.0028773600000000, -0.0002182800000000 ] - [ -0.0066445900000000, -0.0041931000000000, 0.0056900200000000 ] - [ -0.0007309700000000, -0.0020825000000000, 0.0007317700000000 ] - [ -0.0009950600000000, -0.0018692900000000, -0.0033246200000000 ] - [ -0.0052765600000000, -0.0017415600000000, 0.0048862500000000 ] - [ -0.0002120500000000, -0.0039596900000000, -0.0019033500000000 ] - [ -0.0009243600000000, -0.0035628100000000, -0.0070920300000000 ] - [ -0.0004215400000000, -0.0031656600000000, -0.0004849200000000 ] - [ -0.0002646400000000, -0.0025490900000000, 0.0003611800000000 ] - [ 0.0014073300000000, -0.0014991100000000, -0.0055417100000000 ] - [ -0.0004973900000000, -0.0023719900000000, -0.0007237400000000 ] - [ 0.0029886100000000, -0.0019058800000000, 0.0073324200000000 ] - [ 0.0005060400000000, -0.0039119500000000, 0.0010609600000000 ] - [ -0.0162641600000000, 0.0388657700000000, -0.0110852600000000 ] - [ 0.0005011000000000, -0.0031186700000000, 0.0010010800000000 ] - [ 0.0011194300000000, 0.0040763700000000, -0.0018503200000000 ] - [ 0.0001337100000000, -0.0023599800000000, 0.0002700100000000 ] - [ -0.0029850900000000, -0.0017466100000000, -0.0009436200000000 ] - [ 0.0001108000000000, -0.0016833600000000, -0.0002275900000000 ] - [ -0.0019140200000000, 0.0009654700000000, 0.0022221700000000 ] - [ 0.0058000400000000, 0.0038085700000000, -0.0033857100000000 ] - [ 0.0001337600000000, -0.0021992200000000, -0.0000767000000000 ] - [ 0.0002357900000000, 0.0025743800000000, 0.0004161700000000 ] - [ 0.0001275100000000, -0.0018775100000000, -0.0001167400000000 ] - [ -0.0006364000000000, -0.0049615900000000, -0.0003518900000000 ] - [ 0.0009411900000000, -0.0071221100000000, -0.0011319300000000 ] - [ 0.0003567000000000, -0.0014548000000000, -0.0005361700000000 ] - [ 0.0006442200000000, -0.0009716200000000, -0.0004308600000000 ] - [ 0.0009569100000000, -0.0014494500000000, -0.0003560000000000 ] - [ -0.0001409500000000, -0.0011327100000000, 0.0006256000000000 ] - [ 0.0006534900000000, -0.0010961300000000, 0.0009489700000000 ] - [ 0.0000148200000000, -0.0001807100000000, -0.0005104900000000 ] - [ 0.0013498000000000, 0.0037272200000000, -0.0001935400000000 ] - [ 0.0010482100000000, -0.0020150500000000, -0.0004686000000000 ] - [ -0.0056917600000000, 0.0033386500000000, -0.0028774800000000 ] - [ 0.0010009100000000, -0.0020323300000000, -0.0002281900000000 ] - [ -0.0004867000000000, -0.0012341800000000, 0.0002521400000000 ] - [ 0.0001357800000000, 0.0028793300000000, -0.0008144100000000 ] - [ -0.0004581900000000, -0.0011893600000000, 0.0001157500000000 ] - [ 0.0008023000000000, 0.0031672100000000, 0.0007821300000000 ] - [ -0.0004914800000000, -0.0006310200000000, 0.0005775900000000 ] - [ 0.0004698900000000, -0.0013923300000000, -0.0008279400000000 ] - [ -0.0005121200000000, -0.0008713600000000, -0.0006110000000000 ] - [ 0.0002780100000000, -0.0011264700000000, 0.0001676500000000 ] - [ 0.0008289000000000, -0.0040712500000000, 0.0020113600000000 ] - [ -0.0007247800000000, -0.0019339900000000, -0.0004891400000000 ] - [ 0.0002021500000000, -0.0005018500000000, -0.0005239600000000 ] - [ -0.0002501400000000, -0.0014962200000000, 0.0009608300000000 ] - [ 0.0031526300000000, 0.0052173000000000, 0.0006291500000000 ] - [ -0.0000223800000000, -0.0015052900000000, -0.0003276300000000 ] - [ 0.0002889300000000, 0.0018709700000000, 0.0001077800000000 ] - [ 0.0000262100000000, -0.0013361600000000, -0.0002966700000000 ] - [ 0.0042385700000000, 0.0145858600000000, -0.0056952100000000 ] - [ -0.0000293200000000, -0.0016430700000000, 0.0003704500000000 ] - [ 0.0010647000000000, 0.0042967200000000, -0.0035548200000000 ] - [ 0.0000064500000000, -0.0014435300000000, 0.0003303200000000 ] - [ -0.0004101900000000, -0.0013416500000000, -0.0001335000000000 ] - [ 0.0153008700000000, 0.0353164500000000, 0.0111162400000000 ] - [ -0.0004091900000000, -0.0012216000000000, -0.0002565000000000 ] - [ 0.0002173500000000, 0.0025319600000000, 0.0015279800000000 ] - [ -0.0007391400000000, -0.0008374500000000, -0.0000213200000000 ] - [ 0.0009613400000000, -0.0012988400000000, 0.0002121500000000 ] - [ -0.0004678900000000, 0.0002812800000000, -0.0007161100000000 ] - [ 0.0005581700000000, -0.0006579600000000, 0.0001538400000000 ] - [ 0.0036199700000000, -0.0047724900000000, -0.0041034800000000 ] - [ -0.0000606000000000, -0.0017855900000000, 0.0000663000000000 ] - [ -0.0001350000000000, -0.0001956400000000, 0.0017605200000000 ] - [ 0.0003074800000000, -0.0011329900000000, -0.0003840100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0080293700000000, 0.2297471200000000, -0.0025300000000000 ] - [ 0.0001789200000000, -0.0047118600000000, 0.0006128600000000 ] - [ 0.0025271300000000, 0.0077659800000000, -0.0017258200000000 ] - [ 0.0000877100000000, -0.0040535700000000, 0.0005900900000000 ] - [ 0.0001153600000000, -0.0041153600000000, 0.0002077000000000 ] - [ -0.0145541700000000, 0.0051541000000000, -0.0156799300000000 ] - [ 0.0003601300000000, -0.0041143400000000, -0.0003970400000000 ] - [ -0.0077091100000000, 0.0052036300000000, 0.0087447400000000 ] - [ -0.0020281500000000, -0.0047445000000000, 0.0006861600000000 ] - [ 0.0026583900000000, -0.0047532100000000, -0.0027804100000000 ] - [ -0.0017659100000000, -0.0032725800000000, -0.0016677900000000 ] - [ 0.0018522900000000, -0.0032660600000000, 0.0011943500000000 ] - [ -0.0002310600000000, -0.0043246000000000, 0.0002660000000000 ] - [ 0.0211722300000000, 0.0086759400000000, -0.0176255200000000 ] - [ -0.0002794800000000, -0.0039706300000000, -0.0001754500000000 ] - [ 0.0007052800000000, 0.0085839600000000, 0.0019792800000000 ] - [ -0.0014604800000000, -0.0021298400000000, -0.0017342300000000 ] - [ 0.0004175200000000, -0.0036946600000000, 0.0004866300000000 ] - [ 0.0012042000000000, 0.0020101200000000, 0.0023583800000000 ] - [ 0.0004411200000000, -0.0028923300000000, -0.0006920100000000 ] - [ 0.0012808300000000, -0.0046458000000000, 0.0034405300000000 ] - [ -0.0019344800000000, -0.0038935000000000, -0.0014578500000000 ] - [ 0.0030421900000000, -0.0038939300000000, -0.0025399700000000 ] - [ -0.0036345200000000, -0.0046487000000000, 0.0030773700000000 ] - [ -0.0004706500000000, 0.0129206700000000, 0.0006136200000000 ] - [ 0.0002153300000000, -0.0041063600000000, -0.0006259800000000 ] - [ 0.0005594400000000, 0.0056453400000000, 0.0007638000000000 ] - [ 0.0001778500000000, -0.0038254500000000, -0.0006038100000000 ] - [ -0.0022335500000000, -0.0389658100000000, 0.0025166000000000 ] - [ -0.0009331900000000, -0.0066014800000000, -0.0007810800000000 ] - [ 0.0012002700000000, 0.0017693900000000, -0.0010818700000000 ] - [ 0.0001457100000000, -0.0036310900000000, 0.0002755700000000 ] - [ 0.0266177100000000, 0.0102943700000000, 0.0066326400000000 ] - [ -0.0007201900000000, -0.0041799900000000, -0.0005317400000000 ] - [ -0.0000828800000000, 0.0058150900000000, -0.0008434700000000 ] - [ -0.0005512800000000, -0.0038240300000000, -0.0002198500000000 ] - [ 0.0003607800000000, -0.0041495300000000, 0.0001784600000000 ] - [ -0.0006786000000000, 0.0004549700000000, 0.0022189000000000 ] - [ 0.0003374900000000, -0.0031148800000000, 0.0002448200000000 ] - [ 0.0001809100000000, 0.0019972600000000, 0.0013178900000000 ] - [ 0.0002055100000000, -0.0061127200000000, -0.0017151100000000 ] - [ 0.0018802900000000, -0.0273199300000000, 0.0195710800000000 ] - [ 0.0001938200000000, -0.0039230400000000, 0.0005122200000000 ] - [ 0.0021117500000000, 0.0011522600000000, -0.0069406400000000 ] - [ -0.0086231400000000, 0.0079653900000000, 0.0104057300000000 ] - [ -0.0000259600000000, -0.0046742900000000, -0.0001249500000000 ] - [ -0.0128774500000000, 0.0088397000000000, -0.0237159200000000 ] - [ 0.0000410100000000, -0.0045283800000000, 0.0008606800000000 ] - [ -0.0004139200000000, -0.0101939000000000, -0.0027255400000000 ] - [ -0.0005209000000000, 0.0031334400000000, 0.0009415600000000 ] - [ 0.0014466300000000, -0.0046030500000000, -0.0010976400000000 ] - [ -0.0005555000000000, 0.0030235700000000, 0.0009210100000000 ] - [ 0.0099845900000000, -0.0424211900000000, 0.0089775000000000 ] - [ 0.0010827200000000, 0.0024322000000000, 0.0004236600000000 ] - [ -0.0002335600000000, -0.0032719200000000, 0.0008964200000000 ] - [ 0.0009677800000000, 0.0020303100000000, 0.0002824300000000 ] - [ 0.0003139800000000, 0.0020986600000000, 0.0004716800000000 ] - [ 0.0030440500000000, -0.0042853700000000, -0.0022119500000000 ] - [ 0.0002976900000000, 0.0017889100000000, 0.0002611900000000 ] - [ 0.0013253900000000, -0.0039625600000000, -0.0010398900000000 ] - [ -0.0081604800000000, -0.0387824600000000, -0.0060556900000000 ] - [ 0.0000785400000000, 0.0030488000000000, -0.0000587300000000 ] - [ 0.0003397500000000, -0.0038249700000000, 0.0001822100000000 ] - [ 0.0001799400000000, 0.0022248200000000, 0.0002440100000000 ] - [ -0.0004990200000000, 0.0021113900000000, -0.0003981100000000 ] - [ -0.0050541100000000, 0.0007963400000000, 0.0003859000000000 ] - [ -0.0006213000000000, 0.0015511800000000, -0.0001525500000000 ] - [ -0.0020556100000000, -0.0010667600000000, -0.0012143200000000 ] - [ -0.0062656200000000, 0.0015526300000000, -0.0042624900000000 ] - [ -0.0000738100000000, 0.0018141000000000, 0.0001096500000000 ] - [ -0.0005071400000000, -0.0016691500000000, 0.0018134800000000 ] - [ -0.0001788900000000, 0.0016669000000000, -0.0005652400000000 ] - [ 0.0024521900000000, -0.0243763500000000, 0.0025733100000000 ] - [ -0.0005849400000000, 0.0034786600000000, -0.0009957100000000 ] - [ -0.0002501800000000, -0.0094888600000000, 0.0047926700000000 ] - [ -0.0005507800000000, 0.0032946200000000, -0.0010040800000000 ] - [ -0.0012900200000000, 0.0028734300000000, 0.0008291100000000 ] - [ 0.0049901500000000, 0.0042014300000000, -0.0051165800000000 ] - [ -0.0009417900000000, 0.0020843800000000, -0.0001178000000000 ] - [ -0.0006726900000000, 0.0018565700000000, 0.0039380600000000 ] - [ 0.0043316000000000, 0.0006935800000000, -0.0053824500000000 ] - [ -0.0006939800000000, 0.0029093100000000, 0.0013682800000000 ] - [ 0.0000107200000000, 0.0025297900000000, 0.0065763100000000 ] - [ -0.0004842800000000, 0.0021114300000000, -0.0000527100000000 ] - [ -0.0000235000000000, 0.0025469200000000, -0.0005447500000000 ] - [ -0.0017107000000000, 0.0015043700000000, 0.0053878100000000 ] - [ 0.0002094000000000, 0.0023735400000000, 0.0005380400000000 ] - [ -0.0032832900000000, 0.0018996300000000, -0.0075032500000000 ] - [ 0.0003985600000000, 0.0028563900000000, -0.0005218700000000 ] - [ 0.0189966100000000, -0.0421462500000000, 0.0125902400000000 ] - [ 0.0004030800000000, 0.0020629200000000, -0.0004600400000000 ] - [ -0.0002116700000000, -0.0051442200000000, 0.0023866200000000 ] - [ -0.0004173900000000, 0.0023623300000000, -0.0000905500000000 ] - [ 0.0026942100000000, 0.0017288400000000, 0.0011256200000000 ] - [ -0.0003950100000000, 0.0016858100000000, 0.0004055700000000 ] - [ 0.0016382600000000, -0.0009747900000000, -0.0020529000000000 ] - [ -0.0055048600000000, -0.0038022800000000, 0.0031996600000000 ] - [ 0.0001541400000000, 0.0021993600000000, -0.0001075000000000 ] - [ 0.0000556900000000, -0.0025715200000000, -0.0006048700000000 ] - [ 0.0001581400000000, 0.0018773900000000, -0.0000638500000000 ] - [ 0.0015349400000000, 0.0060098500000000, 0.0008837200000000 ] - [ -0.0000526400000000, 0.0081619400000000, 0.0016613600000000 ] - [ 0.0005470500000000, 0.0025187000000000, 0.0010795400000000 ] - [ 0.0002598500000000, 0.0020251300000000, 0.0009724900000000 ] - [ -0.0000472100000000, 0.0025034600000000, -0.0001811600000000 ] - [ 0.0010521000000000, 0.0021829700000000, -0.0011617300000000 ] - [ 0.0002525800000000, 0.0021568800000000, -0.0014898000000000 ] - [ 0.0008915900000000, 0.0012289800000000, -0.0000258500000000 ] - [ 0.0003592400000000, -0.0037020800000000, -0.0004304700000000 ] - [ 0.0006304700000000, 0.0020154000000000, -0.0001442300000000 ] - [ 0.0073731700000000, -0.0033415100000000, 0.0022581900000000 ] - [ 0.0006768700000000, 0.0020324400000000, -0.0003854800000000 ] - [ 0.0000451700000000, 0.0014658100000000, -0.0003908900000000 ] - [ -0.0005626600000000, -0.0026602300000000, 0.0006697900000000 ] - [ 0.0000171700000000, 0.0014204400000000, -0.0002557600000000 ] - [ -0.0012471400000000, -0.0029393100000000, -0.0009202100000000 ] - [ 0.0000416400000000, 0.0004039800000000, -0.0007134000000000 ] - [ -0.0009145900000000, 0.0011622300000000, 0.0006877100000000 ] - [ 0.0000717200000000, 0.0006424700000000, 0.0004684800000000 ] - [ -0.0007189700000000, 0.0008939300000000, -0.0003091600000000 ] - [ -0.0012576600000000, 0.0038442300000000, -0.0018633700000000 ] - [ 0.0002866900000000, 0.0017073000000000, 0.0006325000000000 ] - [ -0.0006447900000000, 0.0002738300000000, 0.0006580300000000 ] - [ -0.0001914600000000, 0.0012674200000000, -0.0008261900000000 ] - [ -0.0027074900000000, -0.0054545200000000, -0.0007552600000000 ] - [ 0.0004633500000000, 0.0012743800000000, 0.0001863000000000 ] - [ 0.0001517200000000, -0.0021044800000000, -0.0002511200000000 ] - [ 0.0004150100000000, 0.0011053300000000, 0.0001561200000000 ] - [ -0.0035796800000000, -0.0147207100000000, 0.0055532700000000 ] - [ 0.0004706900000000, 0.0014118500000000, -0.0002312300000000 ] - [ -0.0006277800000000, -0.0045311800000000, 0.0036935100000000 ] - [ 0.0004347200000000, 0.0012132400000000, -0.0001908900000000 ] - [ -0.0000304100000000, 0.0015726200000000, 0.0002755000000000 ] - [ -0.0170484800000000, -0.0361459300000000, -0.0121432500000000 ] - [ -0.0000318500000000, 0.0014525700000000, 0.0003971300000000 ] - [ -0.0006551800000000, -0.0023133300000000, -0.0013695200000000 ] - [ 0.0011755500000000, 0.0010708300000000, -0.0001208400000000 ] - [ -0.0005214200000000, 0.0015293400000000, -0.0003517700000000 ] - [ 0.0009084600000000, -0.0000460500000000, 0.0005745500000000 ] - [ -0.0001170200000000, 0.0008878000000000, -0.0002930400000000 ] - [ -0.0031611600000000, 0.0049793100000000, 0.0042241300000000 ] - [ 0.0005017500000000, 0.0020202600000000, 0.0000751500000000 ] - [ 0.0005758900000000, 0.0004302500000000, -0.0016152700000000 ] - [ 0.0001337700000000, 0.0013629300000000, 0.0005258400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0097133300000000, 0.0030254600000000, -0.1915573000000000 ] - [ -0.0001242900000000, -0.0003537400000000, -0.0001486400000000 ] - [ -0.0002551500000000, 0.0019879400000000, 0.0162321300000000 ] - [ 0.0001176900000000, -0.0003308800000000, 0.0006494300000000 ] - [ -0.0000899000000000, -0.0006567600000000, 0.0002982700000000 ] - [ 0.0134045200000000, 0.0084590700000000, 0.0138680500000000 ] - [ -0.0002965700000000, -0.0000512700000000, 0.0002957800000000 ] - [ -0.0187395400000000, -0.0159576300000000, 0.0138600000000000 ] - [ -0.0013271200000000, -0.0025205400000000, -0.0038018700000000 ] - [ -0.0000355200000000, 0.0009433000000000, -0.0037975300000000 ] - [ 0.0010853100000000, 0.0014551200000000, 0.0019153700000000 ] - [ 0.0005000000000000, -0.0014107600000000, 0.0019136900000000 ] - [ -0.0000739900000000, -0.0005257200000000, -0.0008096800000000 ] - [ -0.0106593100000000, 0.0173362000000000, -0.0178781900000000 ] - [ 0.0000753100000000, -0.0000830500000000, 0.0002032200000000 ] - [ 0.0023965900000000, -0.0022574300000000, 0.0062355300000000 ] - [ 0.0019887400000000, 0.0014758700000000, -0.0029060200000000 ] - [ 0.0002028500000000, -0.0007454500000000, -0.0004080600000000 ] - [ -0.0010296500000000, -0.0026120800000000, 0.0032250700000000 ] - [ 0.0001787100000000, 0.0004322300000000, 0.0000293800000000 ] - [ 0.0002042800000000, -0.0028166200000000, 0.0015946500000000 ] - [ 0.0007810000000000, 0.0028055700000000, 0.0004039200000000 ] - [ -0.0010211800000000, 0.0017176700000000, 0.0003935300000000 ] - [ -0.0024848700000000, -0.0031855000000000, 0.0015851300000000 ] - [ -0.0005219200000000, 0.0008760000000000, -0.0049927300000000 ] - [ 0.0001982000000000, -0.0003667300000000, -0.0004245600000000 ] - [ -0.0014623300000000, 0.0010234000000000, 0.0059163600000000 ] - [ 0.0001297400000000, -0.0003456200000000, -0.0001851300000000 ] - [ -0.0082038800000000, 0.0022031700000000, -0.0191598900000000 ] - [ -0.0008182100000000, -0.0010350600000000, -0.0016058900000000 ] - [ 0.0008369600000000, -0.0013259500000000, 0.0065036100000000 ] - [ 0.0003092900000000, 0.0000140500000000, 0.0015248400000000 ] - [ 0.0132711900000000, -0.0032561800000000, -0.0050239800000000 ] - [ -0.0003597100000000, -0.0000121600000000, -0.0009505600000000 ] - [ -0.0027474900000000, 0.0038943700000000, 0.0067014400000000 ] - [ -0.0004037300000000, -0.0005061300000000, 0.0001641100000000 ] - [ 0.0005529100000000, -0.0003438900000000, -0.0006697700000000 ] - [ 0.0020791800000000, -0.0007415800000000, -0.0055769400000000 ] - [ 0.0004107300000000, -0.0006471600000000, 0.0013328300000000 ] - [ 0.0002325100000000, 0.0009544600000000, 0.0043302900000000 ] - [ 0.0001316400000000, 0.0008857900000000, -0.0003551400000000 ] - [ 0.0046204500000000, -0.0163904700000000, 0.0033039200000000 ] - [ 0.0001151500000000, -0.0008988000000000, 0.0004616300000000 ] - [ -0.0020527200000000, 0.0048664000000000, 0.0051760600000000 ] - [ -0.0110504500000000, -0.0237433300000000, 0.0182184600000000 ] - [ -0.0002375200000000, -0.0001148600000000, 0.0003061800000000 ] - [ 0.0153165800000000, 0.0104709700000000, 0.0195215000000000 ] - [ -0.0001648100000000, -0.0006584500000000, 0.0005255100000000 ] - [ -0.0051431200000000, 0.0015314800000000, -0.0014327100000000 ] - [ -0.0004498800000000, 0.0007131100000000, 0.0003744000000000 ] - [ 0.0041193400000000, -0.0018092900000000, -0.0032897000000000 ] - [ -0.0004533800000000, 0.0007506500000000, 0.0002729200000000 ] - [ 0.0079219600000000, -0.0091669700000000, 0.0226677400000000 ] - [ 0.0009845500000000, 0.0000643100000000, 0.0006045500000000 ] - [ 0.0005995900000000, -0.0015046000000000, -0.0044227900000000 ] - [ 0.0008364100000000, 0.0002385200000000, 0.0000810300000000 ] - [ 0.0005013800000000, -0.0003106300000000, -0.0000257800000000 ] - [ 0.0047814900000000, 0.0019999200000000, 0.0040591500000000 ] - [ 0.0003705900000000, -0.0002109800000000, -0.0003852900000000 ] - [ -0.0002846400000000, -0.0021474400000000, -0.0032478400000000 ] - [ 0.0088106500000000, 0.0062952800000000, 0.0245528700000000 ] - [ 0.0001468300000000, 0.0005487400000000, 0.0002173500000000 ] - [ -0.0020428000000000, 0.0031868700000000, -0.0086663800000000 ] - [ 0.0001563100000000, 0.0000373800000000, -0.0000222500000000 ] - [ -0.0009287100000000, 0.0001567300000000, 0.0001170700000000 ] - [ -0.0021081500000000, 0.0004998900000000, 0.0020019500000000 ] - [ -0.0010424400000000, 0.0001619200000000, -0.0007119800000000 ] - [ -0.0013310800000000, -0.0002264400000000, -0.0018130800000000 ] - [ -0.0019396400000000, 0.0016356000000000, -0.0012114500000000 ] - [ -0.0005209600000000, -0.0009619100000000, 0.0004374300000000 ] - [ -0.0003566300000000, -0.0015738200000000, -0.0000290300000000 ] - [ -0.0003084900000000, 0.0000029400000000, 0.0000074400000000 ] - [ -0.0135866900000000, 0.0007704300000000, 0.0325209000000000 ] - [ -0.0005006700000000, 0.0007206300000000, -0.0001457700000000 ] - [ -0.0031816800000000, 0.0013077000000000, -0.0085848400000000 ] - [ -0.0004424500000000, 0.0007759600000000, -0.0004844200000000 ] - [ -0.0006530500000000, -0.0004017900000000, 0.0003374300000000 ] - [ 0.0008444000000000, 0.0079477600000000, -0.0004357400000000 ] - [ -0.0007182200000000, 0.0006127500000000, 0.0000365500000000 ] - [ -0.0007908700000000, -0.0034737500000000, -0.0022464900000000 ] - [ 0.0005091800000000, 0.0066149600000000, 0.0041398200000000 ] - [ -0.0005330700000000, -0.0005643200000000, 0.0004830000000000 ] - [ -0.0005572100000000, -0.0035962800000000, -0.0050158800000000 ] - [ -0.0004470700000000, -0.0000881200000000, -0.0007092800000000 ] - [ -0.0001106200000000, 0.0009997000000000, 0.0000689100000000 ] - [ 0.0015762700000000, -0.0041286800000000, 0.0022801800000000 ] - [ -0.0002111300000000, -0.0004363700000000, -0.0003193700000000 ] - [ -0.0017134200000000, 0.0017211400000000, -0.0025904100000000 ] - [ 0.0003804400000000, -0.0007354400000000, 0.0005351100000000 ] - [ 0.0036594200000000, -0.0101582400000000, 0.0237328000000000 ] - [ 0.0005301800000000, -0.0002151400000000, -0.0000717700000000 ] - [ 0.0014861300000000, -0.0008909200000000, -0.0049921500000000 ] - [ -0.0003863900000000, 0.0007572800000000, 0.0003863200000000 ] - [ -0.0036236600000000, -0.0032844500000000, 0.0016246500000000 ] - [ 0.0000599800000000, -0.0000986100000000, -0.0002720200000000 ] - [ 0.0016089000000000, 0.0009592600000000, -0.0021632800000000 ] - [ -0.0030519700000000, -0.0013041500000000, 0.0056577300000000 ] - [ 0.0000594800000000, 0.0002525500000000, 0.0001614600000000 ] - [ 0.0020055000000000, -0.0001483800000000, -0.0042701400000000 ] - [ 0.0002087300000000, 0.0000554300000000, -0.0003310000000000 ] - [ 0.0001101900000000, -0.0014674000000000, 0.0022780100000000 ] - [ -0.0001844800000000, 0.0043422500000000, 0.0023547500000000 ] - [ 0.0007503500000000, 0.0006641900000000, -0.0012201300000000 ] - [ 0.0010146600000000, -0.0002123300000000, -0.0012212500000000 ] - [ 0.0005773200000000, 0.0003165700000000, 0.0005857300000000 ] - [ 0.0010368300000000, 0.0011209900000000, 0.0006409200000000 ] - [ 0.0003524600000000, 0.0014636000000000, -0.0013851000000000 ] - [ -0.0000389500000000, 0.0001500600000000, -0.0012061800000000 ] - [ 0.0069654600000000, 0.0039463100000000, -0.0042607400000000 ] - [ 0.0007622800000000, 0.0000137700000000, -0.0003177400000000 ] - [ -0.0044737200000000, -0.0008306100000000, -0.0000139300000000 ] - [ 0.0007645700000000, 0.0002796200000000, -0.0002878700000000 ] - [ -0.0001813000000000, 0.0002759100000000, -0.0000810700000000 ] - [ 0.0031673700000000, -0.0020904200000000, -0.0016623900000000 ] - [ -0.0002704200000000, 0.0001745000000000, -0.0000887700000000 ] - [ -0.0009397500000000, 0.0004633100000000, -0.0002443100000000 ] - [ -0.0001372100000000, 0.0009786900000000, -0.0000074400000000 ] - [ 0.0000188600000000, -0.0005170600000000, -0.0000372500000000 ] - [ -0.0004627700000000, -0.0007554300000000, -0.0001732900000000 ] - [ -0.0004999200000000, 0.0002691900000000, -0.0001252500000000 ] - [ -0.0002791400000000, 0.0022538600000000, 0.0002132200000000 ] - [ 0.0003169500000000, -0.0009067300000000, 0.0011148200000000 ] - [ -0.0001232400000000, -0.0005124200000000, -0.0005525500000000 ] - [ -0.0005022700000000, 0.0006057400000000, -0.0010925100000000 ] - [ 0.0021863000000000, -0.0007399400000000, 0.0050410200000000 ] - [ 0.0002286100000000, 0.0000137100000000, 0.0000441500000000 ] - [ -0.0008123800000000, -0.0006136500000000, -0.0028756100000000 ] - [ 0.0001865800000000, -0.0000401700000000, -0.0001588000000000 ] - [ -0.0254060800000000, -0.0020827900000000, 0.0481089800000000 ] - [ 0.0002795900000000, -0.0000626100000000, 0.0001067400000000 ] - [ -0.0000391000000000, -0.0001549800000000, -0.0064388100000000 ] - [ 0.0002696700000000, 0.0000577900000000, -0.0000292100000000 ] - [ -0.0001031200000000, 0.0003231200000000, 0.0002481200000000 ] - [ 0.0141608600000000, 0.0168866400000000, 0.0230244800000000 ] - [ -0.0002302500000000, 0.0001573300000000, -0.0000434400000000 ] - [ -0.0009361700000000, 0.0004656500000000, -0.0067249700000000 ] - [ 0.0002630100000000, -0.0003732900000000, 0.0016198000000000 ] - [ 0.0000825600000000, 0.0002989400000000, 0.0002036800000000 ] - [ -0.0003634300000000, 0.0006855600000000, -0.0016530300000000 ] - [ 0.0001232600000000, 0.0001385800000000, -0.0003887300000000 ] - [ 0.0022087100000000, -0.0013102200000000, 0.0017903300000000 ] - [ 0.0002505700000000, 0.0012650600000000, 0.0005128600000000 ] - [ 0.0001275100000000, 0.0007119800000000, -0.0012035900000000 ] - [ 0.0003464600000000, -0.0004682500000000, -0.0002995900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0084827400000000, -0.0024682800000000, 0.1912943400000000 ] - [ 0.0003130200000000, 0.0003173000000000, 0.0007049700000000 ] - [ 0.0004478100000000, -0.0020229900000000, -0.0156804400000000 ] - [ 0.0000710400000000, 0.0002930800000000, -0.0000946700000000 ] - [ -0.0001003400000000, 0.0006926100000000, 0.0002589900000000 ] - [ -0.0136628900000000, -0.0084905100000000, -0.0132644600000000 ] - [ 0.0001078200000000, 0.0000881700000000, 0.0002568500000000 ] - [ 0.0184631200000000, 0.0159529900000000, -0.0132719500000000 ] - [ 0.0011483200000000, 0.0024916000000000, 0.0032574700000000 ] - [ -0.0001535600000000, -0.0009813900000000, 0.0032616400000000 ] - [ -0.0012724400000000, -0.0014881300000000, -0.0024737100000000 ] - [ -0.0006885000000000, 0.0013708300000000, -0.0024750500000000 ] - [ -0.0001137800000000, 0.0005621200000000, 0.0002572200000000 ] - [ 0.0104693500000000, -0.0173090200000000, 0.0174306000000000 ] - [ -0.0002640400000000, 0.0001204900000000, -0.0007590500000000 ] - [ -0.0025543100000000, 0.0022541900000000, -0.0067927700000000 ] - [ -0.0018016300000000, -0.0014421400000000, 0.0023407300000000 ] - [ -0.0000153100000000, 0.0007835300000000, -0.0001501700000000 ] - [ 0.0012262900000000, 0.0026559600000000, -0.0037663500000000 ] - [ 0.0000102800000000, -0.0003962800000000, -0.0005818700000000 ] - [ -0.0004001400000000, 0.0027747000000000, -0.0010249500000000 ] - [ -0.0009750400000000, -0.0028431200000000, 0.0001640400000000 ] - [ 0.0008298800000000, -0.0017487900000000, 0.0001542800000000 ] - [ 0.0022940200000000, 0.0031437300000000, -0.0010344300000000 ] - [ 0.0007098900000000, -0.0009057500000000, 0.0044225800000000 ] - [ -0.0000089700000000, 0.0003293300000000, -0.0001322200000000 ] - [ 0.0016523000000000, -0.0010592600000000, -0.0064566100000000 ] - [ 0.0000596000000000, 0.0003078100000000, -0.0003693200000000 ] - [ 0.0083754600000000, -0.0022727700000000, 0.0197165600000000 ] - [ 0.0010124900000000, 0.0010808200000000, 0.0021644200000000 ] - [ -0.0006452800000000, 0.0013940900000000, -0.0059548000000000 ] - [ -0.0001214700000000, 0.0000191000000000, -0.0009713700000000 ] - [ -0.0138386600000000, 0.0032683500000000, 0.0043667300000000 ] - [ -0.0002520400000000, 0.0000113000000000, 0.0002526200000000 ] - [ 0.0020994500000000, -0.0038888000000000, -0.0074069200000000 ] - [ -0.0002095500000000, 0.0005042900000000, -0.0008629400000000 ] - [ 0.0000610900000000, 0.0003438500000000, 0.0013679800000000 ] - [ -0.0014629200000000, 0.0007443400000000, 0.0062652100000000 ] - [ 0.0002023500000000, 0.0006503500000000, -0.0006332800000000 ] - [ 0.0003801600000000, -0.0009607500000000, -0.0036310000000000 ] - [ 0.0004813000000000, -0.0008885300000000, -0.0003474500000000 ] - [ -0.0039579300000000, 0.0163598800000000, -0.0040902900000000 ] - [ 0.0004973800000000, 0.0009020300000000, -0.0011576300000000 ] - [ 0.0026665000000000, -0.0049087000000000, -0.0058761800000000 ] - [ 0.0105989200000000, 0.0237990500000000, -0.0175992600000000 ] - [ -0.0003769800000000, 0.0001179400000000, 0.0003961000000000 ] - [ -0.0158070300000000, -0.0102908200000000, -0.0188400800000000 ] - [ -0.0004491500000000, 0.0006611500000000, 0.0001692000000000 ] - [ 0.0042320800000000, -0.0004855500000000, 0.0019458900000000 ] - [ -0.0004568900000000, 0.0003361300000000, 0.0001578300000000 ] - [ -0.0050249600000000, 0.0028653300000000, 0.0038381100000000 ] - [ -0.0004505800000000, 0.0003058700000000, 0.0002651400000000 ] - [ -0.0064148300000000, 0.0093708500000000, -0.0220536700000000 ] - [ 0.0006967400000000, -0.0000652500000000, 0.0000098900000000 ] - [ 0.0010952800000000, 0.0014867000000000, 0.0050321500000000 ] - [ 0.0008372100000000, -0.0002379200000000, 0.0005325800000000 ] - [ 0.0004077600000000, -0.0007298900000000, -0.0005009600000000 ] - [ -0.0038682800000000, -0.0030484000000000, -0.0045839400000000 ] - [ 0.0005341100000000, -0.0008429100000000, -0.0001501800000000 ] - [ 0.0011963600000000, 0.0010999100000000, 0.0027092300000000 ] - [ -0.0080977200000000, -0.0056691400000000, -0.0240155700000000 ] - [ 0.0001368400000000, -0.0005514900000000, -0.0000360800000000 ] - [ 0.0023054600000000, -0.0032017500000000, 0.0088379300000000 ] - [ 0.0001290800000000, -0.0000368500000000, 0.0002059100000000 ] - [ -0.0007657200000000, -0.0001563700000000, -0.0007348700000000 ] - [ 0.0004418800000000, -0.0005047900000000, -0.0026215500000000 ] - [ -0.0006377700000000, -0.0001629000000000, 0.0000980900000000 ] - [ -0.0003497900000000, 0.0002315300000000, 0.0012010100000000 ] - [ 0.0010082700000000, -0.0026700100000000, 0.0017217300000000 ] - [ -0.0003864000000000, -0.0000887100000000, 0.0000955200000000 ] - [ -0.0005427500000000, 0.0005168900000000, 0.0005726500000000 ] - [ -0.0005957200000000, -0.0010593500000000, 0.0005340000000000 ] - [ 0.0144376500000000, 0.0003979600000000, -0.0349316400000000 ] - [ -0.0004031800000000, 0.0003368100000000, -0.0003951400000000 ] - [ 0.0022313600000000, -0.0002728300000000, 0.0080121700000000 ] - [ -0.0004634800000000, 0.0002766800000000, -0.0000513500000000 ] - [ -0.0010330700000000, 0.0004011400000000, 0.0002794300000000 ] - [ -0.0025429400000000, -0.0079270200000000, 0.0010664100000000 ] - [ -0.0009636900000000, -0.0006138700000000, 0.0005770500000000 ] - [ -0.0008749600000000, 0.0034826600000000, 0.0028441200000000 ] - [ -0.0014178100000000, -0.0076892700000000, -0.0046865500000000 ] - [ -0.0003690000000000, -0.0004960300000000, -0.0010265900000000 ] - [ -0.0003587700000000, 0.0025455900000000, 0.0045191300000000 ] - [ -0.0004584600000000, -0.0009641500000000, 0.0001763800000000 ] - [ -0.0001701700000000, -0.0010022200000000, -0.0002452900000000 ] - [ -0.0018697300000000, 0.0041474800000000, -0.0024781900000000 ] - [ -0.0000683800000000, 0.0004350400000000, 0.0001482400000000 ] - [ 0.0014360800000000, -0.0017155400000000, 0.0024493100000000 ] - [ 0.0005276800000000, -0.0003104300000000, -0.0000026100000000 ] - [ -0.0027222400000000, 0.0090409900000000, -0.0232440100000000 ] - [ 0.0003768300000000, -0.0008348800000000, 0.0006058900000000 ] - [ -0.0005914700000000, -0.0001401400000000, 0.0055293700000000 ] - [ 0.0001095700000000, -0.0007548200000000, -0.0002204600000000 ] - [ 0.0033281600000000, 0.0032703300000000, -0.0014494800000000 ] - [ -0.0003423200000000, 0.0000977300000000, 0.0004496100000000 ] - [ -0.0018913200000000, -0.0009546000000000, 0.0023469800000000 ] - [ 0.0033206600000000, 0.0013021300000000, -0.0058181700000000 ] - [ 0.0002226200000000, -0.0002530900000000, -0.0003380600000000 ] - [ -0.0017153800000000, 0.0001443200000000, 0.0040856400000000 ] - [ 0.0000780000000000, -0.0000549900000000, 0.0001457800000000 ] - [ 0.0007988000000000, 0.0025213400000000, -0.0017512300000000 ] - [ 0.0010871500000000, -0.0033294200000000, -0.0018281700000000 ] - [ 0.0001549000000000, 0.0003799600000000, 0.0017538400000000 ] - [ -0.0001107700000000, 0.0012749300000000, 0.0017614500000000 ] - [ 0.0003324400000000, 0.0007251300000000, -0.0011114100000000 ] - [ -0.0001301000000000, -0.0000672000000000, -0.0011754800000000 ] - [ 0.0005540400000000, -0.0004103400000000, 0.0008445300000000 ] - [ 0.0009452600000000, 0.0009053200000000, 0.0006665200000000 ] - [ -0.0052745500000000, -0.0039344300000000, 0.0036389100000000 ] - [ 0.0009114100000000, -0.0000141500000000, -0.0002959100000000 ] - [ 0.0061665500000000, 0.0008175200000000, -0.0005840600000000 ] - [ 0.0009135800000000, -0.0002799400000000, -0.0003255800000000 ] - [ -0.0002601500000000, -0.0000446100000000, -0.0000583600000000 ] - [ -0.0036045800000000, 0.0023156600000000, 0.0015197900000000 ] - [ -0.0001711300000000, 0.0000561800000000, -0.0000501800000000 ] - [ 0.0004919600000000, -0.0002297100000000, 0.0001141000000000 ] - [ -0.0003086800000000, -0.0012086100000000, -0.0001337900000000 ] - [ -0.0004611900000000, 0.0002870000000000, -0.0001055100000000 ] - [ 0.0000216100000000, 0.0005243400000000, 0.0000346100000000 ] - [ 0.0000585200000000, -0.0004994100000000, -0.0000133800000000 ] - [ -0.0001593900000000, -0.0024694500000000, -0.0000787000000000 ] - [ -0.0007597000000000, 0.0006744500000000, -0.0009786100000000 ] - [ -0.0003172100000000, 0.0002764600000000, 0.0006948100000000 ] - [ 0.0000610400000000, -0.0008355600000000, 0.0012329900000000 ] - [ -0.0017505600000000, 0.0005128400000000, -0.0051941800000000 ] - [ 0.0002129300000000, -0.0002446800000000, -0.0001857100000000 ] - [ 0.0012433700000000, 0.0003830500000000, 0.0027274300000000 ] - [ 0.0002548400000000, -0.0001906500000000, 0.0000179800000000 ] - [ 0.0234107400000000, 0.0012351500000000, -0.0451786000000000 ] - [ 0.0001613900000000, -0.0001685400000000, 0.0000332000000000 ] - [ 0.0005014600000000, -0.0000579700000000, 0.0066029700000000 ] - [ 0.0001719700000000, -0.0002892800000000, 0.0001685500000000 ] - [ -0.0003383800000000, -0.0000921200000000, -0.0001079900000000 ] - [ -0.0154051200000000, -0.0174893500000000, -0.0233554400000000 ] - [ -0.0002108100000000, 0.0000736500000000, 0.0001850300000000 ] - [ 0.0005105600000000, -0.0002280400000000, 0.0068762100000000 ] - [ 0.0001778900000000, 0.0006070400000000, -0.0017621500000000 ] - [ 0.0003607300000000, -0.0000693300000000, -0.0003430600000000 ] - [ 0.0008043400000000, -0.0004564000000000, 0.0015135100000000 ] - [ 0.0003180800000000, 0.0000938400000000, 0.0002496200000000 ] - [ -0.0017721700000000, 0.0015400000000000, -0.0016381800000000 ] - [ 0.0001885600000000, -0.0010331400000000, -0.0003694800000000 ] - [ 0.0003201600000000, -0.0004885500000000, 0.0013374600000000 ] - [ 0.0000951900000000, 0.0007011500000000, 0.0004394900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0296346900000000, -0.0269775500000000, 0.0138750300000000 ] - [ -0.0000676000000000, 0.0003960700000000, 0.0002234800000000 ] - [ 0.0009546700000000, -0.0002434700000000, -0.0021585400000000 ] - [ -0.0000438100000000, 0.0002253400000000, 0.0001783400000000 ] - [ -0.0015404300000000, 0.0001199800000000, 0.0004527400000000 ] - [ -0.0146989000000000, -0.0014545900000000, -0.0040077900000000 ] - [ -0.0014318800000000, 0.0001290500000000, 0.0004694900000000 ] - [ -0.0075097100000000, -0.0017902300000000, 0.0026395400000000 ] - [ 0.0081474200000000, -0.0009755800000000, 0.0014899000000000 ] - [ 0.0012124600000000, 0.0000337300000000, -0.0000307700000000 ] - [ 0.0029673300000000, -0.0001412400000000, -0.0003531000000000 ] - [ 0.0007752700000000, 0.0000132600000000, -0.0001727800000000 ] - [ 0.0012124600000000, -0.0000337300000000, -0.0000307700000000 ] - [ 0.0081474200000000, 0.0009755800000000, 0.0014899000000000 ] - [ 0.0007752700000000, -0.0000132600000000, -0.0001727800000000 ] - [ 0.0029673300000000, 0.0001412400000000, -0.0003531000000000 ] - [ 0.0090300800000000, -0.0125649500000000, -0.0157940400000000 ] - [ 0.0003764500000000, 0.0003644400000000, -0.0004189200000000 ] - [ 0.0048155500000000, -0.0082789800000000, 0.0105138300000000 ] - [ 0.0003363500000000, 0.0002997900000000, -0.0003470000000000 ] - [ -0.0146989000000000, 0.0014545900000000, -0.0040077900000000 ] - [ -0.0015404300000000, -0.0001199800000000, 0.0004527400000000 ] - [ -0.0075097100000000, 0.0017902300000000, 0.0026395400000000 ] - [ -0.0014318800000000, -0.0001290500000000, 0.0004694900000000 ] - [ 0.0090300800000000, 0.0125649500000000, -0.0157940400000000 ] - [ 0.0003764500000000, -0.0003644400000000, -0.0004189200000000 ] - [ 0.0048155500000000, 0.0082789800000000, 0.0105138300000000 ] - [ 0.0003363500000000, -0.0002997900000000, -0.0003470000000000 ] - [ 0.0296346900000000, 0.0269775500000000, 0.0138750300000000 ] - [ -0.0000676000000000, -0.0003960700000000, 0.0002234800000000 ] - [ 0.0009546700000000, 0.0002434700000000, -0.0021585400000000 ] - [ -0.0000438100000000, -0.0002253400000000, 0.0001783400000000 ] - [ -0.3482235200000000, 0.0000000000000000, -0.0061779400000000 ] - [ -0.0007040300000000, 0.0000000000000000, -0.0003721000000000 ] - [ -0.0069760500000000, 0.0000000000000000, -0.0016398800000000 ] - [ -0.0006220400000000, 0.0000000000000000, -0.0003877600000000 ] - [ -0.0000713200000000, -0.0033647400000000, 0.0008105700000000 ] - [ -0.0000713200000000, 0.0033647400000000, 0.0008105700000000 ] - [ 0.0004327900000000, -0.0018303800000000, 0.0007997000000000 ] - [ 0.0004327900000000, 0.0018303800000000, 0.0007997000000000 ] - [ 0.0011609700000000, 0.0024962200000000, 0.0009730000000000 ] - [ 0.0011609700000000, -0.0024962200000000, 0.0009730000000000 ] - [ 0.0011597700000000, 0.0015285800000000, -0.0011431900000000 ] - [ 0.0011597700000000, -0.0015285800000000, -0.0011431900000000 ] - [ 0.0198348500000000, 0.0000000000000000, -0.0066511600000000 ] - [ 0.0000073800000000, 0.0000000000000000, 0.0002661500000000 ] - [ 0.0094186600000000, 0.0000000000000000, 0.0061730900000000 ] - [ 0.0000118500000000, 0.0000000000000000, 0.0003711900000000 ] - [ 0.0389526900000000, 0.0309857900000000, 0.0258635300000000 ] - [ -0.0003283300000000, 0.0006986400000000, 0.0003323400000000 ] - [ 0.0027563000000000, -0.0024314200000000, 0.0039346700000000 ] - [ -0.0003370000000000, 0.0006754500000000, 0.0003716200000000 ] - [ 0.1726978500000000, 0.0000000000000000, 0.0221636500000000 ] - [ 0.0010515100000000, 0.0000000000000000, 0.0003564700000000 ] - [ 0.0035177800000000, 0.0000000000000000, 0.0008927200000000 ] - [ 0.0010234500000000, 0.0000000000000000, 0.0003614400000000 ] - [ 0.0006762000000000, 0.0003764200000000, -0.0000135800000000 ] - [ 0.0033124000000000, -0.0049893500000000, 0.0006942700000000 ] - [ 0.0006164400000000, 0.0000871000000000, -0.0001243100000000 ] - [ 0.0003972800000000, -0.0034204100000000, -0.0027660100000000 ] - [ -0.0132595900000000, 0.0000000000000000, -0.0108174500000000 ] - [ 0.0001110700000000, 0.0000000000000000, 0.0000750100000000 ] - [ -0.0028442700000000, 0.0000000000000000, 0.0012656100000000 ] - [ 0.0001335200000000, 0.0000000000000000, 0.0001356400000000 ] - [ -0.0020029700000000, 0.0013343800000000, -0.0005580900000000 ] - [ -0.0020029700000000, -0.0013343800000000, -0.0005580900000000 ] - [ -0.0018147100000000, 0.0006093800000000, -0.0005447200000000 ] - [ -0.0018147100000000, -0.0006093800000000, -0.0005447200000000 ] - [ 0.0389526900000000, -0.0309857900000000, 0.0258635300000000 ] - [ -0.0003283300000000, -0.0006986400000000, 0.0003323400000000 ] - [ 0.0027563000000000, 0.0024314200000000, 0.0039346700000000 ] - [ -0.0003370000000000, -0.0006754500000000, 0.0003716200000000 ] - [ -0.0113126600000000, 0.0040870300000000, 0.0028275600000000 ] - [ -0.0005786500000000, 0.0003750700000000, -0.0001811200000000 ] - [ -0.0022128200000000, 0.0014570300000000, -0.0014968800000000 ] - [ -0.0005538300000000, 0.0004314900000000, -0.0002265500000000 ] - [ 0.0001864900000000, -0.0015273300000000, -0.0002677000000000 ] - [ 0.0001864900000000, 0.0015273300000000, -0.0002677000000000 ] - [ 0.0000762400000000, -0.0013402200000000, 0.0009027500000000 ] - [ 0.0000762400000000, 0.0013402200000000, 0.0009027500000000 ] - [ -0.0113126600000000, -0.0040870300000000, 0.0028275600000000 ] - [ -0.0005786500000000, -0.0003750700000000, -0.0001811200000000 ] - [ -0.0022128200000000, -0.0014570300000000, -0.0014968800000000 ] - [ -0.0005538300000000, -0.0004314900000000, -0.0002265500000000 ] - [ -0.0011529700000000, -0.0008455800000000, -0.0000642200000000 ] - [ -0.0011529700000000, 0.0008455800000000, -0.0000642200000000 ] - [ -0.0008519000000000, -0.0003795000000000, -0.0006195300000000 ] - [ -0.0008519000000000, 0.0003795000000000, -0.0006195300000000 ] - [ 0.0001705500000000, -0.0011583000000000, 0.0003926100000000 ] - [ -0.0025663800000000, 0.0019757100000000, -0.0004687300000000 ] - [ 0.0002448500000000, -0.0008824100000000, 0.0004723700000000 ] - [ -0.0005085600000000, 0.0002511900000000, 0.0005619400000000 ] - [ 0.0014507200000000, 0.0016632400000000, -0.0000054600000000 ] - [ 0.0014507200000000, -0.0016632400000000, -0.0000054600000000 ] - [ 0.0006197200000000, 0.0008036400000000, -0.0002284500000000 ] - [ 0.0006197200000000, -0.0008036400000000, -0.0002284500000000 ] - [ 0.0565297000000000, 0.0000000000000000, -0.0688333800000000 ] - [ 0.0001618200000000, 0.0000000000000000, -0.0000872700000000 ] - [ 0.0020367300000000, 0.0000000000000000, -0.0037265100000000 ] - [ 0.0001438700000000, 0.0000000000000000, -0.0000742000000000 ] - [ -0.0025663800000000, -0.0019757100000000, -0.0004687300000000 ] - [ 0.0001705500000000, 0.0011583000000000, 0.0003926100000000 ] - [ -0.0005085600000000, -0.0002511900000000, 0.0005619400000000 ] - [ 0.0002448500000000, 0.0008824100000000, 0.0004723700000000 ] - [ 0.0033124000000000, 0.0049893500000000, 0.0006942700000000 ] - [ 0.0006762000000000, -0.0003764200000000, -0.0000135800000000 ] - [ 0.0003972800000000, 0.0034204100000000, -0.0027660100000000 ] - [ 0.0006164400000000, -0.0000871000000000, -0.0001243100000000 ] - [ -0.0102118700000000, 0.0000000000000000, -0.0034882000000000 ] - [ 0.0006279600000000, 0.0000000000000000, -0.0002557700000000 ] - [ -0.0072297500000000, 0.0000000000000000, 0.0024753000000000 ] - [ 0.0006456200000000, 0.0000000000000000, -0.0002577600000000 ] - [ -0.0004504700000000, 0.0001601700000000, -0.0000754000000000 ] - [ -0.0018650600000000, -0.0008519000000000, 0.0001302200000000 ] - [ -0.0004217000000000, 0.0001583100000000, -0.0000225300000000 ] - [ -0.0013871100000000, -0.0006768000000000, 0.0010115000000000 ] - [ -0.0018650600000000, 0.0008519000000000, 0.0001302200000000 ] - [ -0.0004504700000000, -0.0001601700000000, -0.0000754000000000 ] - [ -0.0013871100000000, 0.0006768000000000, 0.0010115000000000 ] - [ -0.0004217000000000, -0.0001583100000000, -0.0000225300000000 ] - [ 0.0033139700000000, -0.0092402600000000, 0.0046453800000000 ] - [ 0.0000582400000000, 0.0000398700000000, 0.0001244900000000 ] - [ 0.0006142200000000, -0.0004709500000000, -0.0001630600000000 ] - [ -0.0000386700000000, -0.0000378300000000, 0.0000406400000000 ] - [ -0.0054225900000000, -0.0042270100000000, -0.0007475300000000 ] - [ 0.0000454300000000, 0.0000297100000000, -0.0000788800000000 ] - [ -0.0009255200000000, -0.0009888400000000, -0.0011182500000000 ] - [ 0.0000860900000000, -0.0000415800000000, -0.0000856900000000 ] - [ 0.0032001700000000, 0.0061422900000000, -0.0081643900000000 ] - [ 0.0003873300000000, -0.0002721900000000, 0.0000557500000000 ] - [ 0.0026390000000000, 0.0019218900000000, 0.0016778700000000 ] - [ 0.0003461800000000, -0.0002644800000000, 0.0000986300000000 ] - [ 0.0000582400000000, -0.0000398700000000, 0.0001244900000000 ] - [ 0.0033139700000000, 0.0092402600000000, 0.0046453800000000 ] - [ -0.0000386700000000, 0.0000378300000000, 0.0000406400000000 ] - [ 0.0006142200000000, 0.0004709500000000, -0.0001630600000000 ] - [ -0.0054225900000000, 0.0042270100000000, -0.0007475300000000 ] - [ 0.0000454300000000, -0.0000297100000000, -0.0000788800000000 ] - [ -0.0009255200000000, 0.0009888400000000, -0.0011182500000000 ] - [ 0.0000860900000000, 0.0000415800000000, -0.0000856900000000 ] - [ 0.0032001700000000, -0.0061422900000000, -0.0081643900000000 ] - [ 0.0003873300000000, 0.0002721900000000, 0.0000557500000000 ] - [ 0.0026390000000000, -0.0019218900000000, 0.0016778700000000 ] - [ 0.0003461800000000, 0.0002644800000000, 0.0000986300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0292374600000000, 0.0268945100000000, -0.0132339400000000 ] - [ 0.0002503100000000, -0.0004309000000000, 0.0003310600000000 ] - [ -0.0007772100000000, 0.0001945400000000, 0.0026890300000000 ] - [ 0.0002273000000000, -0.0002624900000000, 0.0003754200000000 ] - [ 0.0013397700000000, -0.0000849200000000, 0.0001038900000000 ] - [ 0.0144058900000000, 0.0015304600000000, 0.0045728100000000 ] - [ 0.0012348400000000, -0.0000937600000000, 0.0000868500000000 ] - [ 0.0072870800000000, 0.0018284400000000, -0.0020811300000000 ] - [ -0.0083485100000000, 0.0009874100000000, -0.0020529000000000 ] - [ -0.0013992600000000, -0.0000756100000000, -0.0005233800000000 ] - [ -0.0031552000000000, 0.0001088800000000, -0.0002053000000000 ] - [ -0.0009614900000000, -0.0000509600000000, -0.0003813600000000 ] - [ -0.0013992600000000, 0.0000756100000000, -0.0005233800000000 ] - [ -0.0083485100000000, -0.0009874100000000, -0.0020529000000000 ] - [ -0.0009614900000000, 0.0000509600000000, -0.0003813600000000 ] - [ -0.0031552000000000, -0.0001088800000000, -0.0002053000000000 ] - [ -0.0087676000000000, 0.0125965000000000, 0.0153274800000000 ] - [ -0.0001862000000000, -0.0003266000000000, -0.0001365500000000 ] - [ -0.0044948300000000, 0.0083822900000000, -0.0111347700000000 ] - [ -0.0001443900000000, -0.0002601300000000, -0.0002087500000000 ] - [ 0.0144058900000000, -0.0015304600000000, 0.0045728100000000 ] - [ 0.0013397700000000, 0.0000849200000000, 0.0001038900000000 ] - [ 0.0072870800000000, -0.0018284400000000, -0.0020811300000000 ] - [ 0.0012348400000000, 0.0000937600000000, 0.0000868500000000 ] - [ -0.0087676000000000, -0.0125965000000000, 0.0153274800000000 ] - [ -0.0001862000000000, 0.0003266000000000, -0.0001365500000000 ] - [ -0.0044948300000000, -0.0083822900000000, -0.0111347700000000 ] - [ -0.0001443900000000, 0.0002601300000000, -0.0002087500000000 ] - [ -0.0292374600000000, -0.0268945100000000, -0.0132339400000000 ] - [ 0.0002503100000000, 0.0004309000000000, 0.0003310600000000 ] - [ -0.0007772100000000, -0.0001945400000000, 0.0026890300000000 ] - [ 0.0002273000000000, 0.0002624900000000, 0.0003754200000000 ] - [ 0.3354478900000000, 0.0000000000000000, 0.0008845000000000 ] - [ 0.0000879300000000, 0.0000000000000000, -0.0003268800000000 ] - [ 0.0063284400000000, 0.0000000000000000, 0.0009414000000000 ] - [ 0.0000060400000000, 0.0000000000000000, -0.0003104200000000 ] - [ 0.0007048800000000, 0.0033478700000000, -0.0001140400000000 ] - [ 0.0007048800000000, -0.0033478700000000, -0.0001140400000000 ] - [ 0.0001891900000000, 0.0018177900000000, -0.0000943700000000 ] - [ 0.0001891900000000, -0.0018177900000000, -0.0000943700000000 ] - [ -0.0005515600000000, -0.0024823500000000, -0.0016646000000000 ] - [ -0.0005515600000000, 0.0024823500000000, -0.0016646000000000 ] - [ -0.0005521600000000, -0.0015183500000000, 0.0004372300000000 ] - [ -0.0005521600000000, 0.0015183500000000, 0.0004372300000000 ] - [ -0.0205524400000000, 0.0000000000000000, 0.0073628700000000 ] - [ -0.0006209600000000, 0.0000000000000000, 0.0004336800000000 ] - [ -0.0100244300000000, 0.0000000000000000, -0.0054631500000000 ] - [ -0.0006252700000000, 0.0000000000000000, 0.0003270100000000 ] - [ -0.0394033300000000, -0.0299420600000000, -0.0253222300000000 ] - [ -0.0005812700000000, 0.0003496800000000, 0.0001994800000000 ] - [ -0.0036486000000000, 0.0034697100000000, -0.0033800700000000 ] - [ -0.0005699000000000, 0.0003791300000000, 0.0001652800000000 ] - [ -0.1597350000000000, 0.0000000000000000, -0.0194711700000000 ] - [ 0.0006343200000000, 0.0000000000000000, 0.0002603500000000 ] - [ -0.0018214800000000, 0.0000000000000000, -0.0002705100000000 ] - [ 0.0006527100000000, 0.0000000000000000, 0.0002533800000000 ] - [ 0.0002249500000000, -0.0014259600000000, -0.0005230700000000 ] - [ -0.0024231800000000, 0.0039154300000000, -0.0012278000000000 ] - [ 0.0002851900000000, -0.0011346100000000, -0.0004120700000000 ] - [ 0.0004971200000000, 0.0023324200000000, 0.0021909300000000 ] - [ 0.0135543000000000, 0.0000000000000000, 0.0110329400000000 ] - [ 0.0001757100000000, 0.0000000000000000, 0.0001139900000000 ] - [ 0.0031504100000000, 0.0000000000000000, -0.0010558400000000 ] - [ 0.0001548300000000, 0.0000000000000000, 0.0000555800000000 ] - [ 0.0003128800000000, -0.0013438800000000, -0.0000584100000000 ] - [ 0.0003128800000000, 0.0013438800000000, -0.0000584100000000 ] - [ 0.0001242700000000, -0.0006089000000000, -0.0000719500000000 ] - [ 0.0001242700000000, 0.0006089000000000, -0.0000719500000000 ] - [ -0.0394033300000000, 0.0299420600000000, -0.0253222300000000 ] - [ -0.0005812700000000, -0.0003496800000000, 0.0001994800000000 ] - [ -0.0036486000000000, -0.0034697100000000, -0.0033800700000000 ] - [ -0.0005699000000000, -0.0003791300000000, 0.0001652800000000 ] - [ 0.0104244300000000, -0.0030316500000000, -0.0033829300000000 ] - [ -0.0003249200000000, 0.0006868500000000, -0.0003619400000000 ] - [ 0.0013006200000000, -0.0004109100000000, 0.0009736800000000 ] - [ -0.0003502500000000, 0.0006293000000000, -0.0003154100000000 ] - [ -0.0018621000000000, 0.0015227100000000, 0.0008792600000000 ] - [ -0.0018621000000000, -0.0015227100000000, 0.0008792600000000 ] - [ -0.0017499200000000, 0.0013357300000000, -0.0002865100000000 ] - [ -0.0017499200000000, -0.0013357300000000, -0.0002865100000000 ] - [ 0.0104244300000000, 0.0030316500000000, -0.0033829300000000 ] - [ -0.0003249200000000, -0.0006868500000000, -0.0003619400000000 ] - [ 0.0013006200000000, 0.0004109100000000, 0.0009736800000000 ] - [ -0.0003502500000000, -0.0006293000000000, -0.0003154100000000 ] - [ 0.0008682700000000, 0.0008378500000000, -0.0001123300000000 ] - [ 0.0008682700000000, -0.0008378500000000, -0.0001123300000000 ] - [ 0.0005653100000000, 0.0003767400000000, 0.0004379300000000 ] - [ 0.0005653100000000, -0.0003767400000000, 0.0004379300000000 ] - [ 0.0007339600000000, 0.0001024600000000, 0.0001423400000000 ] - [ 0.0034722300000000, -0.0030151000000000, 0.0009940100000000 ] - [ 0.0006593400000000, -0.0001718200000000, 0.0000641200000000 ] - [ 0.0014122700000000, -0.0012974500000000, -0.0000230000000000 ] - [ -0.0017337400000000, -0.0016373500000000, 0.0001903600000000 ] - [ -0.0017337400000000, 0.0016373500000000, 0.0001903600000000 ] - [ -0.0009023500000000, -0.0007961900000000, 0.0004026000000000 ] - [ -0.0009023500000000, 0.0007961900000000, 0.0004026000000000 ] - [ -0.0566390300000000, 0.0000000000000000, 0.0709265500000000 ] - [ 0.0001162300000000, 0.0000000000000000, -0.0000855900000000 ] - [ -0.0017828100000000, 0.0000000000000000, 0.0035166700000000 ] - [ 0.0001388400000000, 0.0000000000000000, -0.0001072000000000 ] - [ 0.0034722300000000, 0.0030151000000000, 0.0009940100000000 ] - [ 0.0007339600000000, -0.0001024600000000, 0.0001423400000000 ] - [ 0.0014122700000000, 0.0012974500000000, -0.0000230000000000 ] - [ 0.0006593400000000, 0.0001718200000000, 0.0000641200000000 ] - [ -0.0024231800000000, -0.0039154300000000, -0.0012278000000000 ] - [ 0.0002249500000000, 0.0014259600000000, -0.0005230700000000 ] - [ 0.0004971200000000, -0.0023324200000000, 0.0021909300000000 ] - [ 0.0002851900000000, 0.0011346100000000, -0.0004120700000000 ] - [ 0.0119490300000000, 0.0000000000000000, 0.0029697000000000 ] - [ 0.0010356900000000, 0.0000000000000000, -0.0003560300000000 ] - [ 0.0088832200000000, 0.0000000000000000, -0.0030914100000000 ] - [ 0.0010206000000000, 0.0000000000000000, -0.0003551800000000 ] - [ 0.0000051100000000, 0.0000657100000000, -0.0000652400000000 ] - [ 0.0014067300000000, 0.0010911300000000, -0.0002653300000000 ] - [ -0.0000228000000000, 0.0000684400000000, -0.0001195400000000 ] - [ 0.0009396600000000, 0.0009035000000000, -0.0011582600000000 ] - [ 0.0014067300000000, -0.0010911300000000, -0.0002653300000000 ] - [ 0.0000051100000000, -0.0000657100000000, -0.0000652400000000 ] - [ 0.0009396600000000, -0.0009035000000000, -0.0011582600000000 ] - [ -0.0000228000000000, -0.0000684400000000, -0.0001195400000000 ] - [ -0.0037302400000000, 0.0089570900000000, -0.0044798300000000 ] - [ -0.0004991900000000, -0.0002673200000000, 0.0000183700000000 ] - [ -0.0010522400000000, 0.0002432900000000, 0.0003065800000000 ] - [ -0.0004035900000000, -0.0001893500000000, 0.0001014800000000 ] - [ 0.0058657600000000, 0.0040314100000000, 0.0005790600000000 ] - [ 0.0003930800000000, -0.0002578300000000, -0.0000641500000000 ] - [ 0.0013578400000000, 0.0007700700000000, 0.0009870800000000 ] - [ 0.0003533600000000, -0.0001859300000000, -0.0000562700000000 ] - [ -0.0027474400000000, -0.0063404100000000, 0.0082669800000000 ] - [ 0.0000530100000000, 0.0000447200000000, 0.0000860300000000 ] - [ -0.0021753300000000, -0.0021334400000000, -0.0015280000000000 ] - [ 0.0000942200000000, 0.0000372900000000, 0.0000435000000000 ] - [ -0.0004991900000000, 0.0002673200000000, 0.0000183700000000 ] - [ -0.0037302400000000, -0.0089570900000000, -0.0044798300000000 ] - [ -0.0004035900000000, 0.0001893500000000, 0.0001014800000000 ] - [ -0.0010522400000000, -0.0002432900000000, 0.0003065800000000 ] - [ 0.0058657600000000, -0.0040314100000000, 0.0005790600000000 ] - [ 0.0003930800000000, 0.0002578300000000, -0.0000641500000000 ] - [ 0.0013578400000000, -0.0007700700000000, 0.0009870800000000 ] - [ 0.0003533600000000, 0.0001859300000000, -0.0000562700000000 ] - [ -0.0027474400000000, 0.0063404100000000, 0.0082669800000000 ] - [ 0.0000530100000000, -0.0000447200000000, 0.0000860300000000 ] - [ -0.0021753300000000, 0.0021334400000000, -0.0015280000000000 ] - [ 0.0000942200000000, -0.0000372900000000, 0.0000435000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0127862700000000, -0.0102388000000000, -0.0029681500000000 ] - [ 0.0005429200000000, 0.0041626700000000, 0.0002672500000000 ] - [ -0.0031720300000000, -0.0058373400000000, 0.0041650100000000 ] - [ 0.0003874400000000, 0.0038024700000000, -0.0002292700000000 ] - [ 0.0010039400000000, 0.0061368500000000, -0.0006172500000000 ] - [ -0.0117518300000000, 0.0271800000000000, 0.0165377200000000 ] - [ 0.0005489000000000, 0.0039368500000000, 0.0011818700000000 ] - [ -0.0010726400000000, -0.0011131000000000, -0.0045865100000000 ] - [ -0.0049545600000000, -0.0004750800000000, 0.0004603900000000 ] - [ 0.0009175200000000, 0.0041277200000000, 0.0000657000000000 ] - [ -0.0012789100000000, -0.0020174500000000, -0.0012324300000000 ] - [ 0.0005332600000000, 0.0030992400000000, 0.0003730300000000 ] - [ -0.0011111900000000, 0.0041646900000000, -0.0006225800000000 ] - [ 0.0047603100000000, -0.0004146900000000, -0.0010255400000000 ] - [ -0.0007233500000000, 0.0031284400000000, -0.0009245700000000 ] - [ 0.0010924100000000, -0.0019662500000000, 0.0006821400000000 ] - [ -0.0042651200000000, -0.0088736600000000, 0.0101188300000000 ] - [ 0.0006149600000000, 0.0045430500000000, -0.0009349500000000 ] - [ -0.0195871000000000, -0.0080120800000000, -0.0240600000000000 ] - [ 0.0006215600000000, 0.0046939700000000, -0.0003950000000000 ] - [ 0.0115208100000000, 0.0272890800000000, -0.0162133700000000 ] - [ -0.0011934200000000, 0.0060892100000000, 0.0011571900000000 ] - [ 0.0009003400000000, -0.0011757600000000, 0.0051893800000000 ] - [ -0.0007372400000000, 0.0039049700000000, -0.0006171800000000 ] - [ 0.0044369500000000, -0.0087897300000000, -0.0106425000000000 ] - [ -0.0004320800000000, 0.0045126000000000, 0.0003846300000000 ] - [ 0.0197725400000000, -0.0080599900000000, 0.0234819700000000 ] - [ -0.0004316700000000, 0.0046527700000000, -0.0001625600000000 ] - [ 0.0130185100000000, -0.0103460100000000, 0.0035564200000000 ] - [ -0.0003506300000000, 0.0041951100000000, 0.0002902500000000 ] - [ 0.0033652600000000, -0.0058192400000000, -0.0036174600000000 ] - [ -0.0001952800000000, 0.0038434900000000, 0.0007823100000000 ] - [ 0.0022830800000000, -0.3543220600000000, 0.0050522300000000 ] - [ -0.0003066100000000, 0.0053191600000000, -0.0003509900000000 ] - [ -0.0003093100000000, -0.0072907300000000, -0.0003574400000000 ] - [ -0.0003077300000000, 0.0045418100000000, -0.0003481900000000 ] - [ -0.0030663400000000, 0.0093662400000000, 0.0036893000000000 ] - [ 0.0036463800000000, 0.0093088800000000, -0.0030012900000000 ] - [ -0.0015169400000000, 0.0050238600000000, -0.0024670100000000 ] - [ 0.0021306500000000, 0.0050527200000000, 0.0031699100000000 ] - [ 0.0018355600000000, 0.0019820600000000, 0.0006778800000000 ] - [ -0.0012121300000000, 0.0019876300000000, -0.0013656200000000 ] - [ 0.0028027000000000, 0.0019811600000000, -0.0022582400000000 ] - [ -0.0021761100000000, 0.0019891800000000, 0.0015466000000000 ] - [ -0.0003103300000000, -0.0076572200000000, 0.0003528500000000 ] - [ -0.0003073900000000, 0.0042095200000000, 0.0003484300000000 ] - [ -0.0003028900000000, -0.0061014800000000, 0.0003408500000000 ] - [ -0.0003074500000000, 0.0038384600000000, 0.0003497300000000 ] - [ 0.0274346300000000, 0.1305058000000000, 0.0630083500000000 ] - [ -0.0002818300000000, -0.0031260300000000, -0.0005048200000000 ] - [ -0.0012664000000000, 0.0056148100000000, 0.0015015300000000 ] - [ -0.0003812900000000, -0.0023378900000000, -0.0005931500000000 ] - [ 0.0003969600000000, 0.0352076000000000, 0.0002114000000000 ] - [ 0.0008443700000000, -0.0024183400000000, 0.0003073100000000 ] - [ 0.0008423100000000, 0.0042715900000000, 0.0003070800000000 ] - [ 0.0008263500000000, -0.0021016600000000, 0.0003039600000000 ] - [ 0.0005807000000000, -0.0042298200000000, -0.0018197500000000 ] - [ -0.0008551300000000, -0.0032606500000000, 0.0054020300000000 ] - [ 0.0009484300000000, -0.0041215200000000, -0.0003910800000000 ] - [ -0.0014111400000000, -0.0073233400000000, -0.0089975100000000 ] - [ 0.0001686000000000, 0.0033020800000000, 0.0001222200000000 ] - [ 0.0001382800000000, -0.0021317800000000, 0.0000823400000000 ] - [ 0.0001413900000000, 0.0041430200000000, 0.0000888700000000 ] - [ 0.0001474800000000, -0.0021402000000000, 0.0000991100000000 ] - [ 0.0010075800000000, -0.0020479000000000, -0.0004871100000000 ] - [ -0.0026681300000000, -0.0020482200000000, -0.0001180300000000 ] - [ 0.0008100200000000, -0.0012644900000000, 0.0005588100000000 ] - [ -0.0024938700000000, -0.0012751100000000, -0.0011736000000000 ] - [ -0.0306062500000000, 0.1351239900000000, -0.0671270300000000 ] - [ -0.0006267400000000, -0.0041683000000000, 0.0010385100000000 ] - [ 0.0003657700000000, 0.0045988400000000, -0.0009585300000000 ] - [ -0.0005186200000000, -0.0034136500000000, 0.0011429400000000 ] - [ -0.0010655900000000, 0.0055767500000000, -0.0010950000000000 ] - [ -0.0003667500000000, -0.0020280000000000, 0.0003494300000000 ] - [ -0.0005560300000000, 0.0034176300000000, -0.0008900900000000 ] - [ -0.0003585800000000, -0.0017649000000000, 0.0003521900000000 ] - [ -0.0020534800000000, -0.0014518300000000, -0.0002513200000000 ] - [ 0.0003649400000000, -0.0014525000000000, 0.0008560700000000 ] - [ -0.0029403700000000, -0.0027247000000000, 0.0018393600000000 ] - [ 0.0012563600000000, -0.0027213900000000, -0.0012122900000000 ] - [ 0.0001687600000000, 0.0045473400000000, 0.0005543400000000 ] - [ -0.0005346400000000, -0.0030998600000000, -0.0008982200000000 ] - [ -0.0003463000000000, 0.0023515300000000, 0.0003442100000000 ] - [ -0.0005522200000000, -0.0028077700000000, -0.0008824500000000 ] - [ 0.0000205600000000, -0.0011853700000000, 0.0002133300000000 ] - [ -0.0003092800000000, -0.0011904400000000, -0.0003852800000000 ] - [ -0.0001627300000000, -0.0004670100000000, -0.0001336600000000 ] - [ -0.0001267900000000, -0.0004723500000000, -0.0000487200000000 ] - [ 0.0005144000000000, -0.0024442400000000, 0.0005347500000000 ] - [ 0.0014521900000000, -0.0001760600000000, 0.0009307300000000 ] - [ 0.0002098500000000, -0.0024731500000000, 0.0011875300000000 ] - [ 0.0014355900000000, 0.0001622400000000, -0.0010058200000000 ] - [ 0.0000924900000000, -0.0074329700000000, -0.0001385700000000 ] - [ -0.0003765600000000, -0.0074148000000000, 0.0003419900000000 ] - [ -0.0006311700000000, -0.0016973000000000, 0.0006346700000000 ] - [ 0.0003486100000000, -0.0017074800000000, -0.0004793600000000 ] - [ 0.0003982200000000, 0.0337442300000000, -0.0005366400000000 ] - [ 0.0001396200000000, -0.0026999700000000, -0.0000836800000000 ] - [ 0.0001451000000000, 0.0127218900000000, -0.0000760700000000 ] - [ 0.0001498600000000, -0.0026427700000000, -0.0001014100000000 ] - [ -0.0005563600000000, 0.0008876500000000, -0.0003985600000000 ] - [ 0.0003907500000000, -0.0013941900000000, -0.0000002600000000 ] - [ -0.0005342500000000, 0.0012262600000000, 0.0015489900000000 ] - [ 0.0006930800000000, -0.0014237500000000, -0.0006492200000000 ] - [ 0.0017834700000000, -0.0022283000000000, -0.0060061600000000 ] - [ 0.0003234900000000, -0.0031609700000000, 0.0012731100000000 ] - [ 0.0023164600000000, -0.0062102000000000, 0.0084058300000000 ] - [ -0.0000419100000000, -0.0030740300000000, -0.0001416600000000 ] - [ 0.0008355300000000, 0.0112091000000000, -0.0003044400000000 ] - [ 0.0008292600000000, -0.0022378100000000, -0.0003034500000000 ] - [ 0.0008061400000000, 0.0029225600000000, -0.0002881700000000 ] - [ 0.0008463000000000, -0.0020390700000000, -0.0003077500000000 ] - [ -0.0001616000000000, -0.0013213000000000, 0.0002162000000000 ] - [ -0.0060870900000000, -0.0011895100000000, -0.0003263100000000 ] - [ -0.0001058700000000, -0.0009954800000000, -0.0000657200000000 ] - [ -0.0009734400000000, 0.0010514500000000, 0.0008326000000000 ] - [ 0.0056331700000000, -0.0014053700000000, 0.0001959800000000 ] - [ -0.0002793800000000, -0.0015503200000000, -0.0003545500000000 ] - [ 0.0005383300000000, 0.0008322100000000, -0.0009798700000000 ] - [ -0.0003335600000000, -0.0012269300000000, -0.0000779100000000 ] - [ -0.0085477400000000, -0.0012198400000000, -0.0024857600000000 ] - [ 0.0005881300000000, -0.0019926200000000, 0.0006313000000000 ] - [ -0.0005030600000000, 0.0007323700000000, 0.0004847500000000 ] - [ 0.0001222700000000, -0.0013605600000000, 0.0002771200000000 ] - [ -0.0015850900000000, 0.0013143500000000, 0.0023679900000000 ] - [ 0.0001428300000000, -0.0015608600000000, -0.0003754500000000 ] - [ -0.0004196800000000, 0.0014960600000000, -0.0007930300000000 ] - [ 0.0001873300000000, -0.0013566400000000, -0.0001816900000000 ] - [ 0.0018548200000000, 0.0011376600000000, 0.0015637700000000 ] - [ -0.0001418000000000, -0.0014345500000000, 0.0002424300000000 ] - [ 0.0071741600000000, 0.0014592600000000, -0.0068730900000000 ] - [ -0.0002319600000000, -0.0016549000000000, 0.0005375400000000 ] - [ -0.0010318200000000, -0.0017656400000000, -0.0004905000000000 ] - [ 0.0080304500000000, -0.0009844600000000, 0.0026239800000000 ] - [ -0.0005631000000000, -0.0011304900000000, -0.0001365800000000 ] - [ 0.0000626900000000, 0.0009565900000000, -0.0003442600000000 ] - [ 0.0020252000000000, 0.0015686200000000, -0.0025203600000000 ] - [ 0.0002981200000000, -0.0013303600000000, 0.0002353300000000 ] - [ 0.0008558800000000, 0.0017315600000000, 0.0006492700000000 ] - [ 0.0002536700000000, -0.0011285800000000, 0.0000424600000000 ] - [ -0.0014234600000000, 0.0014013800000000, -0.0014180000000000 ] - [ 0.0005806600000000, -0.0012046200000000, -0.0001024900000000 ] - [ -0.0067513300000000, 0.0017007400000000, 0.0070436600000000 ] - [ 0.0006713400000000, -0.0014252200000000, -0.0003947100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0083910100000000, -0.0069913600000000, -0.0044714200000000 ] - [ -0.0001587900000000, 0.0001624000000000, -0.0003264600000000 ] - [ -0.0028885100000000, 0.0004668100000000, 0.0073276600000000 ] - [ 0.0000853200000000, -0.0001478000000000, 0.0007909200000000 ] - [ -0.0005197300000000, -0.0013537800000000, 0.0002763800000000 ] - [ -0.0098161200000000, 0.0198530500000000, 0.0040151300000000 ] - [ -0.0002489900000000, 0.0008839700000000, 0.0010851700000000 ] - [ 0.0006781800000000, -0.0065807900000000, 0.0058092700000000 ] - [ -0.0001497800000000, 0.0018467500000000, -0.0062033200000000 ] - [ -0.0002307500000000, -0.0001873200000000, -0.0012993500000000 ] - [ 0.0002151400000000, 0.0009509200000000, 0.0037010800000000 ] - [ 0.0001978200000000, -0.0001243300000000, 0.0007061300000000 ] - [ -0.0002307500000000, 0.0001873200000000, -0.0012993500000000 ] - [ -0.0001497800000000, -0.0018467500000000, -0.0062033200000000 ] - [ 0.0001978200000000, 0.0001243300000000, 0.0007061300000000 ] - [ 0.0002151400000000, -0.0009509200000000, 0.0037010800000000 ] - [ -0.0167140100000000, 0.0241007200000000, 0.0189416000000000 ] - [ -0.0001125400000000, -0.0004917100000000, -0.0000998900000000 ] - [ 0.0156182900000000, -0.0099776100000000, 0.0176424800000000 ] - [ 0.0004435200000000, 0.0004919200000000, -0.0003220200000000 ] - [ -0.0098161200000000, -0.0198530500000000, 0.0040151300000000 ] - [ -0.0005197300000000, 0.0013537800000000, 0.0002763800000000 ] - [ 0.0006781800000000, 0.0065807900000000, 0.0058092700000000 ] - [ -0.0002489900000000, -0.0008839700000000, 0.0010851700000000 ] - [ -0.0167140100000000, -0.0241007200000000, 0.0189416000000000 ] - [ -0.0001125400000000, 0.0004917100000000, -0.0000998900000000 ] - [ 0.0156182900000000, 0.0099776100000000, 0.0176424800000000 ] - [ 0.0004435200000000, -0.0004919200000000, -0.0003220200000000 ] - [ 0.0083910100000000, 0.0069913600000000, -0.0044714200000000 ] - [ -0.0001587900000000, -0.0001624000000000, -0.0003264600000000 ] - [ -0.0028885100000000, -0.0004668100000000, 0.0073276600000000 ] - [ 0.0000853200000000, 0.0001478000000000, 0.0007909200000000 ] - [ 0.0002247200000000, 0.0000000000000000, -0.3545046700000000 ] - [ -0.0003296200000000, 0.0000000000000000, -0.0011269000000000 ] - [ -0.0015820700000000, 0.0000000000000000, 0.0210293200000000 ] - [ -0.0003469200000000, 0.0000000000000000, 0.0002336100000000 ] - [ 0.0007688700000000, 0.0033472200000000, -0.0076476900000000 ] - [ 0.0007688700000000, -0.0033472200000000, -0.0076476900000000 ] - [ 0.0007520000000000, -0.0028168400000000, 0.0045293900000000 ] - [ 0.0007520000000000, 0.0028168400000000, 0.0045293900000000 ] - [ 0.0011006600000000, 0.0019031800000000, -0.0002593100000000 ] - [ 0.0011006600000000, -0.0019031800000000, -0.0002593100000000 ] - [ -0.0010122500000000, -0.0010197300000000, -0.0002496100000000 ] - [ -0.0010122500000000, 0.0010197300000000, -0.0002496100000000 ] - [ 0.0066886700000000, 0.0000000000000000, -0.0056200400000000 ] - [ -0.0002238000000000, 0.0000000000000000, 0.0001709700000000 ] - [ -0.0061152700000000, 0.0000000000000000, 0.0040519900000000 ] - [ -0.0003303600000000, 0.0000000000000000, 0.0005071200000000 ] - [ 0.0244636500000000, 0.0662745300000000, 0.0640433900000000 ] - [ -0.0004854200000000, 0.0009831300000000, 0.0005428900000000 ] - [ -0.0021574300000000, 0.0022953800000000, -0.0101255200000000 ] - [ -0.0004663400000000, 0.0003211400000000, -0.0000426400000000 ] - [ 0.0231437100000000, 0.0000000000000000, 0.0232717900000000 ] - [ 0.0009511200000000, 0.0000000000000000, 0.0005241800000000 ] - [ 0.0007070600000000, 0.0000000000000000, -0.0040979400000000 ] - [ 0.0008183900000000, 0.0000000000000000, 0.0001261600000000 ] - [ 0.0004810900000000, -0.0020252400000000, 0.0000830400000000 ] - [ 0.0005842300000000, 0.0088294700000000, 0.0017562200000000 ] - [ 0.0002875300000000, 0.0004607400000000, -0.0006271300000000 ] - [ -0.0004426100000000, -0.0049715200000000, -0.0054389400000000 ] - [ 0.0012010700000000, 0.0000000000000000, 0.0017856400000000 ] - [ 0.0001642400000000, 0.0000000000000000, 0.0001667000000000 ] - [ -0.0002421100000000, 0.0000000000000000, -0.0015217300000000 ] - [ 0.0001672300000000, 0.0000000000000000, 0.0000466800000000 ] - [ -0.0005070000000000, -0.0012106800000000, 0.0012686300000000 ] - [ -0.0005070000000000, 0.0012106800000000, 0.0012686300000000 ] - [ -0.0016778400000000, 0.0004822000000000, -0.0015339500000000 ] - [ -0.0016778400000000, -0.0004822000000000, -0.0015339500000000 ] - [ 0.0244636500000000, -0.0662745300000000, 0.0640433900000000 ] - [ -0.0004854200000000, -0.0009831300000000, 0.0005428900000000 ] - [ -0.0021574300000000, -0.0022953800000000, -0.0101255200000000 ] - [ -0.0004663400000000, -0.0003211400000000, -0.0000426400000000 ] - [ -0.0029429400000000, 0.0011188600000000, 0.0030978000000000 ] - [ -0.0004469400000000, 0.0004924900000000, -0.0000333900000000 ] - [ 0.0009675400000000, 0.0019339300000000, -0.0031447200000000 ] - [ -0.0004255300000000, 0.0004999800000000, -0.0004901300000000 ] - [ -0.0012735100000000, -0.0016950000000000, -0.0000518600000000 ] - [ -0.0012735100000000, 0.0016950000000000, -0.0000518600000000 ] - [ 0.0001702800000000, 0.0015169000000000, 0.0002705100000000 ] - [ 0.0001702800000000, -0.0015169000000000, 0.0002705100000000 ] - [ -0.0029429400000000, -0.0011188600000000, 0.0030978000000000 ] - [ -0.0004469400000000, -0.0004924900000000, -0.0000333900000000 ] - [ 0.0009675400000000, -0.0019339300000000, -0.0031447200000000 ] - [ -0.0004255300000000, -0.0004999800000000, -0.0004901300000000 ] - [ 0.0000598800000000, 0.0002400700000000, 0.0008268200000000 ] - [ 0.0000598800000000, -0.0002400700000000, 0.0008268200000000 ] - [ -0.0004466100000000, -0.0006262200000000, -0.0009674500000000 ] - [ -0.0004466100000000, 0.0006262200000000, -0.0009674500000000 ] - [ 0.0003663600000000, -0.0010881400000000, 0.0007022700000000 ] - [ 0.0003803500000000, 0.0008263800000000, 0.0011636800000000 ] - [ 0.0006359000000000, -0.0002469700000000, -0.0001190700000000 ] - [ 0.0012444300000000, -0.0008843500000000, -0.0010560200000000 ] - [ -0.0005098800000000, 0.0044229800000000, 0.0028251300000000 ] - [ -0.0005098800000000, -0.0044229800000000, 0.0028251300000000 ] - [ 0.0004946300000000, -0.0006700300000000, -0.0023310600000000 ] - [ 0.0004946300000000, 0.0006700300000000, -0.0023310600000000 ] - [ -0.0733484800000000, 0.0000000000000000, 0.1496279500000000 ] - [ 0.0000573800000000, 0.0000000000000000, 0.0001712900000000 ] - [ 0.0008735400000000, 0.0000000000000000, -0.0140218900000000 ] - [ 0.0001898400000000, 0.0000000000000000, -0.0003339000000000 ] - [ 0.0003803500000000, -0.0008263800000000, 0.0011636800000000 ] - [ 0.0003663600000000, 0.0010881400000000, 0.0007022700000000 ] - [ 0.0012444300000000, 0.0008843500000000, -0.0010560200000000 ] - [ 0.0006359000000000, 0.0002469700000000, -0.0001190700000000 ] - [ 0.0005842300000000, -0.0088294700000000, 0.0017562200000000 ] - [ 0.0004810900000000, 0.0020252400000000, 0.0000830400000000 ] - [ -0.0004426100000000, 0.0049715200000000, -0.0054389400000000 ] - [ 0.0002875300000000, -0.0004607400000000, -0.0006271300000000 ] - [ -0.0095389900000000, 0.0000000000000000, -0.0000911200000000 ] - [ 0.0007177800000000, 0.0000000000000000, -0.0002605800000000 ] - [ 0.0120299600000000, 0.0000000000000000, -0.0084990000000000 ] - [ 0.0008473800000000, 0.0000000000000000, -0.0003499600000000 ] - [ -0.0003855500000000, 0.0001573200000000, 0.0001886500000000 ] - [ -0.0048667600000000, -0.0022907900000000, 0.0014351300000000 ] - [ -0.0001800600000000, 0.0000278200000000, -0.0002857000000000 ] - [ 0.0011071100000000, 0.0017422900000000, -0.0020398500000000 ] - [ -0.0048667600000000, 0.0022907900000000, 0.0014351300000000 ] - [ -0.0003855500000000, -0.0001573200000000, 0.0001886500000000 ] - [ 0.0011071100000000, -0.0017422900000000, -0.0020398500000000 ] - [ -0.0001800600000000, -0.0000278200000000, -0.0002857000000000 ] - [ 0.0042183800000000, -0.0009717000000000, 0.0055602400000000 ] - [ 0.0001736200000000, -0.0004455900000000, 0.0005688400000000 ] - [ -0.0009960700000000, -0.0001523000000000, -0.0025056000000000 ] - [ -0.0003296100000000, 0.0000601100000000, -0.0003221100000000 ] - [ 0.0061329500000000, 0.0057645200000000, 0.0051946000000000 ] - [ 0.0002697000000000, -0.0002618400000000, 0.0000596200000000 ] - [ -0.0013839200000000, -0.0011349600000000, -0.0027192900000000 ] - [ 0.0001192700000000, -0.0000435100000000, -0.0002205400000000 ] - [ -0.0022937800000000, 0.0031532700000000, -0.0011504800000000 ] - [ 0.0001447000000000, -0.0003986700000000, 0.0001873600000000 ] - [ 0.0048011500000000, -0.0017390200000000, -0.0040780900000000 ] - [ 0.0003534700000000, 0.0001638600000000, -0.0000802400000000 ] - [ 0.0001736200000000, 0.0004455900000000, 0.0005688400000000 ] - [ 0.0042183800000000, 0.0009717000000000, 0.0055602400000000 ] - [ -0.0003296100000000, -0.0000601100000000, -0.0003221100000000 ] - [ -0.0009960700000000, 0.0001523000000000, -0.0025056000000000 ] - [ 0.0061329500000000, -0.0057645200000000, 0.0051946000000000 ] - [ 0.0002697000000000, 0.0002618400000000, 0.0000596200000000 ] - [ -0.0013839200000000, 0.0011349600000000, -0.0027192900000000 ] - [ 0.0001192700000000, 0.0000435100000000, -0.0002205400000000 ] - [ -0.0022937800000000, -0.0031532700000000, -0.0011504800000000 ] - [ 0.0001447000000000, 0.0003986700000000, 0.0001873600000000 ] - [ 0.0048011500000000, 0.0017390200000000, -0.0040780900000000 ] - [ 0.0003534700000000, -0.0001638600000000, -0.0000802400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0082273600000000, 0.0069823200000000, 0.0049194100000000 ] - [ 0.0003463900000000, -0.0002013700000000, 0.0008789300000000 ] - [ 0.0031159700000000, -0.0005183900000000, -0.0067810600000000 ] - [ 0.0001026700000000, 0.0001114300000000, -0.0002337300000000 ] - [ 0.0003286900000000, 0.0013857400000000, 0.0002843400000000 ] - [ 0.0095892300000000, -0.0198447900000000, -0.0033777100000000 ] - [ 0.0000598500000000, -0.0008406800000000, -0.0005302000000000 ] - [ -0.0008654900000000, 0.0065678600000000, -0.0052411200000000 ] - [ -0.0000349100000000, -0.0018955300000000, 0.0056372000000000 ] - [ 0.0000423700000000, 0.0001515200000000, 0.0007426300000000 ] - [ -0.0004084900000000, -0.0009833100000000, -0.0042574200000000 ] - [ -0.0003859400000000, 0.0000855700000000, -0.0012588600000000 ] - [ 0.0000423700000000, -0.0001515200000000, 0.0007426300000000 ] - [ -0.0000349100000000, 0.0018955300000000, 0.0056372000000000 ] - [ -0.0003859400000000, -0.0000855700000000, -0.0012588600000000 ] - [ -0.0004084900000000, 0.0009833100000000, -0.0042574200000000 ] - [ 0.0167581700000000, -0.0240530500000000, -0.0194209800000000 ] - [ 0.0003000000000000, 0.0005285100000000, -0.0004550700000000 ] - [ -0.0155443900000000, 0.0101718300000000, -0.0181761700000000 ] - [ -0.0002555400000000, -0.0004548700000000, -0.0002313300000000 ] - [ 0.0095892300000000, 0.0198447900000000, -0.0033777100000000 ] - [ 0.0003286900000000, -0.0013857400000000, 0.0002843400000000 ] - [ -0.0008654900000000, -0.0065678600000000, -0.0052411200000000 ] - [ 0.0000598500000000, 0.0008406800000000, -0.0005302000000000 ] - [ 0.0167581700000000, 0.0240530500000000, -0.0194209800000000 ] - [ 0.0003000000000000, -0.0005285100000000, -0.0004550700000000 ] - [ -0.0155443900000000, -0.0101718300000000, -0.0181761700000000 ] - [ -0.0002555400000000, 0.0004548700000000, -0.0002313300000000 ] - [ -0.0082273600000000, -0.0069823200000000, 0.0049194100000000 ] - [ 0.0003463900000000, 0.0002013700000000, 0.0008789300000000 ] - [ 0.0031159700000000, 0.0005183900000000, -0.0067810600000000 ] - [ 0.0001026700000000, -0.0001114300000000, -0.0002337300000000 ] - [ 0.0071417200000000, 0.0000000000000000, 0.3477256000000000 ] - [ -0.0002834600000000, 0.0000000000000000, 0.0004245000000000 ] - [ 0.0010022900000000, 0.0000000000000000, -0.0217874900000000 ] - [ -0.0002657400000000, 0.0000000000000000, -0.0009296500000000 ] - [ -0.0001556500000000, -0.0033433700000000, 0.0083056800000000 ] - [ -0.0001556500000000, 0.0033433700000000, 0.0083056800000000 ] - [ -0.0001411400000000, 0.0028204000000000, -0.0038230400000000 ] - [ -0.0001411400000000, -0.0028204000000000, -0.0038230400000000 ] - [ -0.0004794700000000, -0.0019018200000000, -0.0004490500000000 ] - [ -0.0004794700000000, 0.0019018200000000, -0.0004490500000000 ] - [ 0.0016261000000000, 0.0010243800000000, -0.0004387200000000 ] - [ 0.0016261000000000, -0.0010243800000000, -0.0004387200000000 ] - [ -0.0073240900000000, 0.0000000000000000, 0.0063672400000000 ] - [ -0.0003896400000000, 0.0000000000000000, 0.0005290600000000 ] - [ 0.0055221600000000, 0.0000000000000000, -0.0033641300000000 ] - [ -0.0002828400000000, 0.0000000000000000, 0.0001908000000000 ] - [ -0.0261862500000000, -0.0677851600000000, -0.0642407900000000 ] - [ -0.0004156200000000, 0.0000860900000000, 0.0000018100000000 ] - [ 0.0012703200000000, -0.0012249000000000, 0.0106663200000000 ] - [ -0.0004405600000000, 0.0007256400000000, 0.0005749100000000 ] - [ -0.0220545900000000, 0.0000000000000000, -0.0230195600000000 ] - [ 0.0007128500000000, 0.0000000000000000, 0.0000872200000000 ] - [ 0.0009418300000000, 0.0000000000000000, 0.0047138900000000 ] - [ 0.0008656600000000, 0.0000000000000000, 0.0004884600000000 ] - [ 0.0004219000000000, 0.0009602700000000, -0.0006187800000000 ] - [ 0.0003316200000000, -0.0098409500000000, -0.0022702300000000 ] - [ 0.0006151000000000, -0.0015192200000000, 0.0000849300000000 ] - [ 0.0013493600000000, 0.0039121600000000, 0.0048556200000000 ] - [ -0.0009082400000000, 0.0000000000000000, -0.0015717700000000 ] - [ 0.0001295600000000, 0.0000000000000000, 0.0000324400000000 ] - [ 0.0005095800000000, 0.0000000000000000, 0.0016831600000000 ] - [ 0.0001173400000000, 0.0000000000000000, 0.0001343900000000 ] - [ -0.0011620300000000, 0.0012123200000000, -0.0018751900000000 ] - [ -0.0011620300000000, -0.0012123200000000, -0.0018751900000000 ] - [ 0.0000013400000000, -0.0004840700000000, 0.0009185200000000 ] - [ 0.0000013400000000, 0.0004840700000000, 0.0009185200000000 ] - [ -0.0261862500000000, 0.0677851600000000, -0.0642407900000000 ] - [ -0.0004156200000000, -0.0000860900000000, 0.0000018100000000 ] - [ 0.0012703200000000, 0.0012249000000000, 0.0106663200000000 ] - [ -0.0004405600000000, -0.0007256400000000, 0.0005749100000000 ] - [ 0.0020616900000000, -0.0000785100000000, -0.0036454700000000 ] - [ -0.0004575700000000, 0.0005628100000000, -0.0005028900000000 ] - [ -0.0018868600000000, -0.0008840000000000, 0.0026177400000000 ] - [ -0.0004748100000000, 0.0005685400000000, -0.0000556100000000 ] - [ -0.0004041100000000, 0.0016859200000000, 0.0006682800000000 ] - [ -0.0004041100000000, -0.0016859200000000, 0.0006682800000000 ] - [ -0.0018428400000000, -0.0015198800000000, 0.0003346800000000 ] - [ -0.0018428400000000, 0.0015198800000000, 0.0003346800000000 ] - [ 0.0020616900000000, 0.0000785100000000, -0.0036454700000000 ] - [ -0.0004575700000000, -0.0005628100000000, -0.0005028900000000 ] - [ -0.0018868600000000, 0.0008840000000000, 0.0026177400000000 ] - [ -0.0004748100000000, -0.0005685400000000, -0.0000556100000000 ] - [ -0.0003467200000000, -0.0002362400000000, -0.0010112500000000 ] - [ -0.0003467200000000, 0.0002362400000000, -0.0010112500000000 ] - [ 0.0001586700000000, 0.0006249100000000, 0.0007833400000000 ] - [ 0.0001586700000000, -0.0006249100000000, 0.0007833400000000 ] - [ 0.0005356800000000, 0.0000294500000000, -0.0001609700000000 ] - [ 0.0005193100000000, -0.0018889200000000, -0.0006136500000000 ] - [ 0.0002684100000000, -0.0008097900000000, 0.0006557200000000 ] - [ -0.0003462000000000, -0.0001670100000000, 0.0015925300000000 ] - [ 0.0002182600000000, -0.0043960400000000, -0.0026304100000000 ] - [ 0.0002182600000000, 0.0043960400000000, -0.0026304100000000 ] - [ -0.0007789200000000, 0.0006646100000000, 0.0025065500000000 ] - [ -0.0007789200000000, -0.0006646100000000, 0.0025065500000000 ] - [ 0.0684258200000000, 0.0000000000000000, -0.1420963800000000 ] - [ 0.0002346800000000, 0.0000000000000000, -0.0003645200000000 ] - [ -0.0005512700000000, 0.0000000000000000, 0.0139278600000000 ] - [ 0.0000921200000000, 0.0000000000000000, 0.0001585000000000 ] - [ 0.0005193100000000, 0.0018889200000000, -0.0006136500000000 ] - [ 0.0005356800000000, -0.0000294500000000, -0.0001609700000000 ] - [ -0.0003462000000000, 0.0001670100000000, 0.0015925300000000 ] - [ 0.0002684100000000, 0.0008097900000000, 0.0006557200000000 ] - [ 0.0003316200000000, 0.0098409500000000, -0.0022702300000000 ] - [ 0.0004219000000000, -0.0009602700000000, -0.0006187800000000 ] - [ 0.0013493600000000, -0.0039121600000000, 0.0048556200000000 ] - [ 0.0006151000000000, 0.0015192200000000, 0.0000849300000000 ] - [ 0.0112671900000000, 0.0000000000000000, -0.0005561000000000 ] - [ 0.0009589400000000, 0.0000000000000000, -0.0003539700000000 ] - [ -0.0104187700000000, 0.0000000000000000, 0.0079223300000000 ] - [ 0.0008136600000000, 0.0000000000000000, -0.0002600900000000 ] - [ -0.0000555500000000, 0.0000685700000000, -0.0003314800000000 ] - [ 0.0044082600000000, 0.0025096800000000, -0.0015830600000000 ] - [ -0.0002605800000000, 0.0001966200000000, 0.0001433100000000 ] - [ -0.0015425300000000, -0.0015172400000000, 0.0018994400000000 ] - [ 0.0044082600000000, -0.0025096800000000, -0.0015830600000000 ] - [ -0.0000555500000000, -0.0000685700000000, -0.0003314800000000 ] - [ -0.0015425300000000, 0.0015172400000000, 0.0018994400000000 ] - [ -0.0002605800000000, -0.0001966200000000, 0.0001433100000000 ] - [ -0.0046475500000000, 0.0007740500000000, -0.0054210100000000 ] - [ -0.0006132100000000, 0.0002187600000000, -0.0004248500000000 ] - [ 0.0005508700000000, -0.0000797700000000, 0.0026474900000000 ] - [ -0.0001126700000000, -0.0002844100000000, 0.0004635600000000 ] - [ -0.0056755200000000, -0.0059780500000000, -0.0053225700000000 ] - [ 0.0001716100000000, 0.0000370400000000, -0.0002013800000000 ] - [ 0.0018354400000000, 0.0009208400000000, 0.0025771800000000 ] - [ 0.0003223400000000, -0.0001818100000000, 0.0000777600000000 ] - [ 0.0026979600000000, -0.0033573500000000, 0.0013110500000000 ] - [ 0.0002952000000000, 0.0001725700000000, -0.0000429600000000 ] - [ -0.0043700900000000, 0.0015447400000000, 0.0042148100000000 ] - [ 0.0000874400000000, -0.0003884600000000, 0.0002223800000000 ] - [ -0.0006132100000000, -0.0002187600000000, -0.0004248500000000 ] - [ -0.0046475500000000, -0.0007740500000000, -0.0054210100000000 ] - [ -0.0001126700000000, 0.0002844100000000, 0.0004635600000000 ] - [ 0.0005508700000000, 0.0000797700000000, 0.0026474900000000 ] - [ -0.0056755200000000, 0.0059780500000000, -0.0053225700000000 ] - [ 0.0001716100000000, -0.0000370400000000, -0.0002013800000000 ] - [ 0.0018354400000000, -0.0009208400000000, 0.0025771800000000 ] - [ 0.0003223400000000, 0.0001818100000000, 0.0000777600000000 ] - [ 0.0026979600000000, 0.0033573500000000, 0.0013110500000000 ] - [ 0.0002952000000000, -0.0001725700000000, -0.0000429600000000 ] - [ -0.0043700900000000, -0.0015447400000000, 0.0042148100000000 ] - [ 0.0000874400000000, 0.0003884600000000, 0.0002223800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0086084800000000, -0.0000604200000000, -0.0044285700000000 ] - [ 0.0000595700000000, 0.0000508800000000, 0.0002819500000000 ] - [ -0.0039687900000000, -0.0019347800000000, 0.0048655200000000 ] - [ 0.0000712800000000, 0.0000883000000000, 0.0002740100000000 ] - [ 0.0000487700000000, 0.0000753500000000, 0.0003489300000000 ] - [ 0.0368601600000000, -0.0183115300000000, -0.0031828800000000 ] - [ 0.0000680500000000, 0.0000718300000000, 0.0001994300000000 ] - [ 0.0020591900000000, 0.0006800900000000, -0.0007599300000000 ] - [ -0.0009687800000000, 0.0005718900000000, 0.0003034700000000 ] - [ -0.0007942200000000, -0.0005164900000000, -0.0001564600000000 ] - [ -0.0008950800000000, 0.0004199500000000, -0.0007667700000000 ] - [ -0.0006862800000000, -0.0002157800000000, -0.0003778300000000 ] - [ -0.0002208400000000, 0.0001585100000000, -0.0002312900000000 ] - [ -0.0070876200000000, -0.0025680900000000, 0.0040357400000000 ] - [ -0.0002452100000000, 0.0001731400000000, -0.0003596700000000 ] - [ -0.0021425000000000, -0.0008542800000000, -0.0010109600000000 ] - [ -0.0001705200000000, 0.0005028600000000, -0.0001711000000000 ] - [ 0.0002295700000000, -0.0000127200000000, -0.0002814400000000 ] - [ 0.0027423700000000, 0.0048111700000000, -0.0012401900000000 ] - [ 0.0001915400000000, -0.0002206500000000, -0.0001945100000000 ] - [ 0.0011975300000000, -0.0005041500000000, 0.0009065300000000 ] - [ 0.0007898900000000, 0.0010664900000000, 0.0006170000000000 ] - [ 0.0009270200000000, -0.0002075700000000, -0.0002862300000000 ] - [ 0.0005093000000000, 0.0000763700000000, -0.0000214800000000 ] - [ 0.0014649500000000, -0.0002352400000000, 0.0024342500000000 ] - [ 0.0001142800000000, 0.0000814100000000, -0.0002863100000000 ] - [ 0.0282278400000000, -0.0030585700000000, 0.0128731300000000 ] - [ 0.0001096100000000, 0.0001140100000000, -0.0002275500000000 ] - [ -0.0041416600000000, -0.0057932200000000, -0.0012019600000000 ] - [ -0.0001251800000000, 0.0004002700000000, 0.0002113000000000 ] - [ -0.0005634900000000, -0.0000427900000000, 0.0003738900000000 ] - [ -0.0000111600000000, 0.0002918600000000, 0.0004202300000000 ] - [ 0.0386011200000000, 0.0289516700000000, 0.0249367400000000 ] - [ -0.0001802600000000, 0.0001725900000000, -0.0003830500000000 ] - [ 0.0029127600000000, -0.0008225800000000, -0.0020652500000000 ] - [ -0.0001889500000000, 0.0000691700000000, -0.0003622400000000 ] - [ 0.0005304300000000, 0.0001348300000000, 0.0003790100000000 ] - [ 0.0031660000000000, -0.0013236100000000, 0.0004750300000000 ] - [ 0.0004706400000000, 0.0005016800000000, 0.0001852200000000 ] - [ 0.0002530500000000, -0.0018734700000000, -0.0005523900000000 ] - [ 0.0001024500000000, -0.0002422400000000, -0.0005338700000000 ] - [ -0.0006521000000000, 0.0009885800000000, -0.0011486500000000 ] - [ 0.0000285600000000, 0.0000606700000000, -0.0002636400000000 ] - [ -0.0027113500000000, 0.0010104800000000, -0.0002742100000000 ] - [ -0.0111632200000000, -0.0006194300000000, 0.0028457900000000 ] - [ -0.0004365400000000, 0.0000874000000000, 0.0003451400000000 ] - [ -0.0020720500000000, -0.0001078300000000, -0.0010787600000000 ] - [ -0.0004089700000000, 0.0000994100000000, 0.0003252500000000 ] - [ -0.1452103800000000, -0.0009173300000000, -0.0498145600000000 ] - [ -0.0004899500000000, 0.0004353500000000, 0.0002162100000000 ] - [ -0.0012431200000000, 0.0011507000000000, 0.0007686000000000 ] - [ -0.0004765900000000, 0.0004679100000000, 0.0002612500000000 ] - [ 0.0119736800000000, 0.0118259700000000, 0.0084611000000000 ] - [ 0.0008193900000000, -0.0001291900000000, 0.0003088200000000 ] - [ 0.0001183100000000, 0.0009415900000000, -0.0001440500000000 ] - [ 0.0008031500000000, -0.0000825000000000, 0.0002851600000000 ] - [ 0.0004100300000000, -0.0006008100000000, -0.0002838200000000 ] - [ -0.0014907800000000, -0.0001816800000000, -0.0002536900000000 ] - [ 0.0004016700000000, -0.0006862700000000, -0.0003288200000000 ] - [ -0.0046834600000000, 0.0042130600000000, 0.0043564600000000 ] - [ 0.0030643200000000, 0.0000380900000000, 0.0024414800000000 ] - [ 0.0001785900000000, -0.0000726700000000, 0.0001000700000000 ] - [ 0.0032927300000000, 0.0011053300000000, 0.0010694700000000 ] - [ 0.0001798500000000, -0.0000909100000000, 0.0000849700000000 ] - [ -0.0008054800000000, -0.0001925700000000, -0.0003948600000000 ] - [ -0.0009665000000000, 0.0013257100000000, -0.0009648400000000 ] - [ -0.0007630500000000, -0.0002892400000000, -0.0002272600000000 ] - [ -0.0004426600000000, 0.0005885900000000, 0.0000629400000000 ] - [ -0.0058201300000000, -0.0029266400000000, -0.0006192600000000 ] - [ -0.0006169900000000, -0.0006956200000000, 0.0001697000000000 ] - [ -0.0009890100000000, -0.0012281400000000, 0.0008204500000000 ] - [ -0.0005171900000000, -0.0005358400000000, 0.0003065800000000 ] - [ 0.0043510000000000, 0.0006823800000000, -0.0019318700000000 ] - [ -0.0004136700000000, 0.0004649100000000, -0.0002740500000000 ] - [ 0.0002398300000000, 0.0004739200000000, 0.0001272100000000 ] - [ -0.0004250200000000, 0.0004589100000000, -0.0002442500000000 ] - [ -0.0009015900000000, 0.0002052200000000, 0.0003925700000000 ] - [ -0.0010449900000000, -0.0005962800000000, 0.0007593000000000 ] - [ -0.0008764300000000, 0.0001346400000000, 0.0001982100000000 ] - [ -0.0004445700000000, -0.0023348900000000, -0.0006374400000000 ] - [ 0.0025826000000000, -0.0005510400000000, -0.0019896600000000 ] - [ -0.0003105500000000, -0.0005568100000000, -0.0003268500000000 ] - [ -0.0000920200000000, -0.0002423200000000, 0.0001851100000000 ] - [ -0.0003826700000000, -0.0006043600000000, -0.0003044500000000 ] - [ 0.0000223900000000, -0.0000868900000000, -0.0001422300000000 ] - [ 0.0016917200000000, 0.0006704500000000, -0.0000826800000000 ] - [ -0.0000160200000000, -0.0000149300000000, 0.0000216400000000 ] - [ 0.0002901200000000, -0.0000861500000000, 0.0001709700000000 ] - [ 0.0005079200000000, -0.0005151100000000, 0.0002532100000000 ] - [ 0.0027493000000000, -0.0009137700000000, 0.0007253500000000 ] - [ 0.0005079900000000, -0.0005994000000000, 0.0002757400000000 ] - [ 0.0027501000000000, -0.0011037400000000, -0.0001338700000000 ] - [ -0.0003105600000000, -0.0000712900000000, 0.0000121700000000 ] - [ -0.0029298700000000, -0.0012516300000000, 0.0003286200000000 ] - [ -0.0002793100000000, -0.0001322100000000, 0.0002117300000000 ] - [ -0.0007619500000000, 0.0004329700000000, 0.0010159900000000 ] - [ -0.0035810200000000, -0.0014801300000000, -0.0031398000000000 ] - [ 0.0001010300000000, -0.0000390900000000, -0.0000708700000000 ] - [ -0.0037244200000000, -0.0023137600000000, 0.0051875600000000 ] - [ 0.0001083800000000, -0.0000045800000000, -0.0000954700000000 ] - [ 0.0008724800000000, 0.0007894100000000, 0.0001551200000000 ] - [ 0.0007644600000000, 0.0003433900000000, 0.0001438200000000 ] - [ 0.0007633500000000, 0.0004950300000000, 0.0002804500000000 ] - [ 0.0008743700000000, 0.0003259100000000, 0.0001089500000000 ] - [ 0.0001737300000000, 0.0003052200000000, -0.0001335400000000 ] - [ 0.0001727500000000, 0.0005071700000000, -0.0001030600000000 ] - [ 0.0001305700000000, -0.0000128700000000, -0.0002612100000000 ] - [ 0.0001289300000000, 0.0010302500000000, -0.0006291700000000 ] - [ 0.0155483100000000, -0.0087999600000000, 0.0030896400000000 ] - [ 0.0008712900000000, 0.0000083200000000, -0.0003255500000000 ] - [ 0.0016282000000000, -0.0002800800000000, -0.0003474500000000 ] - [ 0.0008698300000000, -0.0000124700000000, -0.0003120100000000 ] - [ -0.0002120700000000, 0.0000655700000000, -0.0000788500000000 ] - [ 0.0147217500000000, 0.0087309100000000, 0.0013746300000000 ] - [ -0.0002149000000000, 0.0000700100000000, -0.0000427900000000 ] - [ -0.0000905300000000, 0.0003466000000000, -0.0001943300000000 ] - [ -0.0001604200000000, -0.0011569100000000, -0.0006103300000000 ] - [ -0.0002101300000000, 0.0000705900000000, -0.0000544100000000 ] - [ -0.0001260800000000, -0.0002195200000000, 0.0000060700000000 ] - [ -0.0001951400000000, -0.0000435100000000, -0.0000194400000000 ] - [ -0.0005896600000000, 0.0011438700000000, -0.0005644000000000 ] - [ -0.0001865200000000, -0.0004409000000000, 0.0001970900000000 ] - [ -0.0003235800000000, -0.0000004700000000, 0.0001292800000000 ] - [ -0.0002942400000000, -0.0001997500000000, 0.0000630000000000 ] - [ 0.0027611500000000, 0.0004552500000000, -0.0034438500000000 ] - [ 0.0002257800000000, -0.0001557400000000, -0.0000805500000000 ] - [ 0.0013091200000000, 0.0007355700000000, 0.0020575800000000 ] - [ 0.0002298600000000, -0.0001714800000000, -0.0000737500000000 ] - [ -0.0002852800000000, -0.0006681100000000, 0.0019773700000000 ] - [ 0.0002011800000000, -0.0001223600000000, 0.0000847200000000 ] - [ 0.0147421900000000, -0.0017596900000000, -0.0144357300000000 ] - [ 0.0002050100000000, -0.0001364800000000, 0.0000653700000000 ] - [ -0.0002394300000000, 0.0001006600000000, 0.0000535000000000 ] - [ 0.0156910200000000, -0.0077471100000000, 0.0081050000000000 ] - [ -0.0002392300000000, 0.0000940400000000, 0.0000831800000000 ] - [ -0.0006364000000000, -0.0002719000000000, -0.0007961100000000 ] - [ 0.0003201100000000, -0.0001564100000000, -0.0003349600000000 ] - [ 0.0002218500000000, 0.0002644500000000, -0.0001276800000000 ] - [ 0.0005818300000000, -0.0007897900000000, 0.0009412700000000 ] - [ 0.0002784000000000, 0.0001953000000000, -0.0000608500000000 ] - [ -0.0002834600000000, 0.0011366600000000, 0.0013459300000000 ] - [ 0.0002004300000000, -0.0000037500000000, 0.0000952700000000 ] - [ 0.0001590200000000, 0.0004575000000000, -0.0002350500000000 ] - [ 0.0002132700000000, -0.0001957600000000, -0.0000565400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0087770700000000, 0.0000028200000000, 0.0049486100000000 ] - [ 0.0001312700000000, -0.0000845700000000, 0.0002726400000000 ] - [ 0.0041519400000000, 0.0018902100000000, -0.0042803300000000 ] - [ 0.0001198800000000, -0.0001224300000000, 0.0002807600000000 ] - [ -0.0002332700000000, -0.0000342500000000, 0.0002033200000000 ] - [ -0.0364042800000000, 0.0169322100000000, 0.0032080900000000 ] - [ -0.0002550100000000, -0.0000304600000000, 0.0003558300000000 ] - [ -0.0022269600000000, -0.0006475100000000, 0.0013164400000000 ] - [ 0.0007688400000000, -0.0006172200000000, -0.0008658600000000 ] - [ 0.0005997000000000, 0.0004882200000000, -0.0004000200000000 ] - [ 0.0007011900000000, -0.0004606500000000, 0.0002157300000000 ] - [ 0.0004926500000000, 0.0001831800000000, -0.0001763100000000 ] - [ 0.0000287200000000, -0.0001197200000000, -0.0003257400000000 ] - [ 0.0069037400000000, 0.0026203600000000, -0.0046141000000000 ] - [ 0.0000540900000000, -0.0001331800000000, -0.0001945900000000 ] - [ 0.0019467400000000, 0.0008928800000000, 0.0004647800000000 ] - [ 0.0003271600000000, -0.0004331200000000, -0.0003693400000000 ] - [ -0.0000429200000000, 0.0000514700000000, -0.0002728400000000 ] - [ -0.0026059600000000, -0.0047928400000000, 0.0006832900000000 ] - [ -0.0000067800000000, 0.0002588400000000, -0.0003605500000000 ] - [ -0.0013482900000000, 0.0004901200000000, -0.0003655200000000 ] - [ -0.0009643100000000, -0.0011024500000000, -0.0000694000000000 ] - [ -0.0011054500000000, 0.0001749700000000, 0.0008416400000000 ] - [ -0.0006924500000000, -0.0001105100000000, 0.0005753400000000 ] - [ -0.0013131600000000, 0.0001677500000000, -0.0029783600000000 ] - [ 0.0000729400000000, -0.0001148300000000, -0.0002673400000000 ] - [ -0.0291429300000000, 0.0029885100000000, -0.0151445800000000 ] - [ 0.0000773000000000, -0.0001465500000000, -0.0003274500000000 ] - [ 0.0043386000000000, 0.0058156300000000, 0.0017476500000000 ] - [ 0.0003182000000000, -0.0003567000000000, 0.0003438200000000 ] - [ 0.0007623300000000, 0.0000673300000000, 0.0001883000000000 ] - [ 0.0002024400000000, -0.0002503000000000, 0.0001357800000000 ] - [ -0.0397511100000000, -0.0290461200000000, -0.0257059000000000 ] - [ -0.0004319000000000, -0.0001724700000000, -0.0003151300000000 ] - [ -0.0034923700000000, 0.0008102900000000, 0.0013579400000000 ] - [ -0.0004225300000000, -0.0000681600000000, -0.0003380300000000 ] - [ 0.0000763400000000, -0.0001223900000000, 0.0003237100000000 ] - [ -0.0025727700000000, 0.0013135100000000, 0.0002274700000000 ] - [ 0.0001372100000000, -0.0004904600000000, 0.0005112400000000 ] - [ 0.0003508500000000, 0.0018554800000000, 0.0012387300000000 ] - [ 0.0005141100000000, 0.0002384200000000, -0.0001688800000000 ] - [ 0.0012661700000000, -0.0009794200000000, 0.0004389800000000 ] - [ 0.0005891900000000, -0.0000654000000000, -0.0004372000000000 ] - [ 0.0033251900000000, -0.0009947400000000, -0.0004182700000000 ] - [ 0.0105727800000000, 0.0006152300000000, -0.0021538000000000 ] - [ -0.0001784200000000, -0.0000809600000000, 0.0003546900000000 ] - [ 0.0014432000000000, 0.0001022000000000, 0.0017767000000000 ] - [ -0.0002059200000000, -0.0000936400000000, 0.0003744300000000 ] - [ 0.1450792500000000, 0.0036993400000000, 0.0527516300000000 ] - [ -0.0004132500000000, 0.0006215700000000, 0.0003217800000000 ] - [ 0.0003301700000000, -0.0000919800000000, -0.0002407600000000 ] - [ -0.0004289500000000, 0.0005835100000000, 0.0002727900000000 ] - [ -0.0101516100000000, -0.0116878300000000, -0.0077358000000000 ] - [ 0.0008529100000000, 0.0001276700000000, 0.0003034500000000 ] - [ 0.0015498400000000, -0.0009331100000000, 0.0007503300000000 ] - [ 0.0008739200000000, 0.0000814100000000, 0.0003280300000000 ] - [ 0.0004941500000000, -0.0004608300000000, -0.0002553400000000 ] - [ 0.0023989100000000, -0.0008470900000000, -0.0002950100000000 ] - [ 0.0005030400000000, -0.0003738000000000, -0.0002086200000000 ] - [ 0.0056305000000000, -0.0052001600000000, -0.0048306900000000 ] - [ -0.0027717900000000, -0.0000344800000000, -0.0022502000000000 ] - [ 0.0001061600000000, 0.0000709100000000, 0.0000806500000000 ] - [ -0.0030207000000000, -0.0010979900000000, -0.0009032800000000 ] - [ 0.0001013700000000, 0.0000890200000000, 0.0000893000000000 ] - [ -0.0008664900000000, 0.0001914700000000, -0.0002177200000000 ] - [ -0.0007087600000000, -0.0013310000000000, 0.0003551800000000 ] - [ -0.0009093200000000, 0.0002884700000000, -0.0003854900000000 ] - [ -0.0012256200000000, -0.0005888400000000, -0.0006752900000000 ] - [ 0.0049100400000000, 0.0018099000000000, 0.0011599700000000 ] - [ -0.0002875300000000, -0.0003611200000000, 0.0003706500000000 ] - [ 0.0000739400000000, 0.0001705700000000, -0.0002946500000000 ] - [ -0.0003887800000000, -0.0005187900000000, 0.0002303200000000 ] - [ -0.0052574700000000, 0.0003771700000000, 0.0013980600000000 ] - [ -0.0004933500000000, 0.0005827300000000, -0.0002596100000000 ] - [ -0.0011410600000000, 0.0005861600000000, -0.0006710600000000 ] - [ -0.0004801000000000, 0.0005943300000000, -0.0002934300000000 ] - [ -0.0007675600000000, -0.0002056100000000, 0.0002196600000000 ] - [ -0.0006545500000000, 0.0005934000000000, -0.0001397100000000 ] - [ -0.0008155600000000, -0.0001347500000000, 0.0004187800000000 ] - [ -0.0012400700000000, 0.0023222300000000, 0.0012489000000000 ] - [ -0.0034912400000000, -0.0004895100000000, 0.0014636100000000 ] - [ -0.0005958200000000, -0.0004968300000000, -0.0002065500000000 ] - [ -0.0008096700000000, -0.0008095500000000, -0.0007238700000000 ] - [ -0.0005218800000000, -0.0004532700000000, -0.0002333100000000 ] - [ -0.0003011500000000, 0.0000892100000000, -0.0000294200000000 ] - [ -0.0019768000000000, -0.0006821500000000, -0.0000951900000000 ] - [ -0.0002733700000000, 0.0000154100000000, -0.0002121300000000 ] - [ -0.0005644800000000, 0.0000834900000000, -0.0003361300000000 ] - [ 0.0003944700000000, -0.0005497600000000, 0.0002909300000000 ] - [ -0.0018325100000000, -0.0001347100000000, -0.0001853900000000 ] - [ 0.0004002200000000, -0.0004469100000000, 0.0002569200000000 ] - [ -0.0018367900000000, 0.0000400300000000, 0.0006650300000000 ] - [ 0.0000231500000000, 0.0000600700000000, 0.0001692500000000 ] - [ 0.0026397200000000, 0.0012890700000000, -0.0001535600000000 ] - [ -0.0000075900000000, 0.0001284900000000, -0.0000294700000000 ] - [ 0.0004754400000000, -0.0004304900000000, -0.0008390300000000 ] - [ 0.0039051100000000, 0.0014181000000000, 0.0029022600000000 ] - [ 0.0001865400000000, 0.0000380800000000, -0.0001138700000000 ] - [ 0.0040311000000000, 0.0022873500000000, -0.0053027000000000 ] - [ 0.0001758500000000, 0.0000035100000000, -0.0000831300000000 ] - [ 0.0000294100000000, 0.0002804400000000, 0.0003908400000000 ] - [ 0.0001442300000000, 0.0006945600000000, 0.0003843000000000 ] - [ 0.0001440600000000, 0.0005554700000000, 0.0002492800000000 ] - [ 0.0000309800000000, 0.0007246300000000, 0.0004246400000000 ] - [ 0.0007307300000000, 0.0007412500000000, -0.0004063600000000 ] - [ 0.0007360600000000, 0.0005436200000000, -0.0004316900000000 ] - [ 0.0007777400000000, 0.0010568400000000, -0.0002668900000000 ] - [ 0.0007760600000000, 0.0000284300000000, 0.0000922300000000 ] - [ -0.0140409900000000, 0.0089426400000000, -0.0037738800000000 ] - [ 0.0008139000000000, -0.0000098800000000, -0.0002898400000000 ] - [ 0.0000727200000000, 0.0002854500000000, -0.0002727900000000 ] - [ 0.0008081600000000, 0.0000111000000000, -0.0003026300000000 ] - [ -0.0002283000000000, 0.0001643800000000, -0.0000610400000000 ] - [ -0.0154166400000000, -0.0086798300000000, -0.0015800900000000 ] - [ -0.0002253600000000, 0.0001592600000000, -0.0000973400000000 ] - [ -0.0003456400000000, -0.0001150000000000, 0.0000535100000000 ] - [ -0.0002713100000000, 0.0009332300000000, 0.0004710100000000 ] - [ -0.0002279700000000, -0.0003028400000000, -0.0000880000000000 ] - [ -0.0003110000000000, -0.0000112600000000, -0.0001495800000000 ] - [ -0.0002445700000000, -0.0001870700000000, -0.0001226300000000 ] - [ 0.0001382300000000, -0.0013680300000000, 0.0006992100000000 ] - [ -0.0002579600000000, 0.0002101800000000, -0.0000574800000000 ] - [ -0.0001213200000000, -0.0002288700000000, 0.0000090700000000 ] - [ -0.0001481700000000, -0.0000314800000000, 0.0000760000000000 ] - [ -0.0023456600000000, -0.0006867600000000, 0.0033541700000000 ] - [ 0.0002159600000000, -0.0000748900000000, -0.0000608100000000 ] - [ -0.0008656200000000, -0.0009666400000000, -0.0022104300000000 ] - [ 0.0002116100000000, -0.0000595200000000, -0.0000672900000000 ] - [ 0.0007194500000000, 0.0004384800000000, -0.0018282900000000 ] - [ 0.0002391400000000, -0.0001077500000000, 0.0000552300000000 ] - [ -0.0140779200000000, 0.0014896400000000, 0.0143404100000000 ] - [ 0.0002353400000000, -0.0000947400000000, 0.0000748200000000 ] - [ -0.0002031100000000, 0.0001283600000000, 0.0000867200000000 ] - [ -0.0158736900000000, 0.0077957900000000, -0.0078135300000000 ] - [ -0.0002026700000000, 0.0001353000000000, 0.0000576400000000 ] - [ 0.0001889700000000, 0.0004994100000000, 0.0009279000000000 ] - [ 0.0001313900000000, 0.0003830000000000, 0.0002005300000000 ] - [ 0.0002212600000000, -0.0000352900000000, -0.0000113200000000 ] - [ -0.0001339200000000, 0.0010223400000000, -0.0010861300000000 ] - [ 0.0001642300000000, 0.0000342200000000, -0.0000783700000000 ] - [ 0.0007175900000000, -0.0009022600000000, -0.0011983900000000 ] - [ 0.0002401800000000, 0.0002335000000000, 0.0000455800000000 ] - [ 0.0002728500000000, -0.0002239300000000, 0.0003804200000000 ] - [ 0.0002265000000000, 0.0004238200000000, 0.0001978200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006891500000000, 0.0107265000000000, 0.0012879100000000 ] - [ 0.0001049300000000, -0.0026293900000000, 0.0004688900000000 ] - [ 0.0017506200000000, 0.0051200400000000, -0.0020783600000000 ] - [ 0.0000964400000000, -0.0025110600000000, 0.0004976400000000 ] - [ -0.0005273500000000, -0.0033684100000000, 0.0004909000000000 ] - [ -0.0172662700000000, 0.0393799900000000, 0.0093648900000000 ] - [ -0.0003149400000000, -0.0025694900000000, -0.0000355700000000 ] - [ 0.0011268300000000, 0.0046253900000000, 0.0006472500000000 ] - [ 0.0014682800000000, -0.0016798400000000, -0.0008693800000000 ] - [ -0.0011833200000000, -0.0020001300000000, -0.0000721500000000 ] - [ 0.0007605500000000, -0.0007125900000000, 0.0001021600000000 ] - [ -0.0010960500000000, -0.0016438800000000, -0.0012170600000000 ] - [ 0.0002497300000000, -0.0026088400000000, -0.0000675500000000 ] - [ -0.0031801000000000, 0.0037613000000000, 0.0022607000000000 ] - [ 0.0001588300000000, -0.0023041100000000, 0.0000367200000000 ] - [ -0.0013371500000000, 0.0034449400000000, -0.0019035200000000 ] - [ 0.0034143200000000, -0.0030279100000000, -0.0033621600000000 ] - [ -0.0004579600000000, -0.0026225000000000, 0.0001623900000000 ] - [ 0.0059011600000000, -0.0011762900000000, 0.0069203300000000 ] - [ -0.0008863600000000, -0.0034161500000000, -0.0003074200000000 ] - [ -0.0066000800000000, -0.0076861800000000, 0.0041304700000000 ] - [ 0.0026972200000000, -0.0055046500000000, -0.0017079400000000 ] - [ -0.0008281000000000, -0.0015071300000000, -0.0004718200000000 ] - [ 0.0010671100000000, -0.0020148500000000, 0.0004149100000000 ] - [ 0.0016303700000000, 0.0100126600000000, -0.0010646900000000 ] - [ 0.0001730500000000, -0.0027887100000000, -0.0005262500000000 ] - [ -0.0038741300000000, 0.0248553400000000, -0.0004032500000000 ] - [ 0.0001855500000000, -0.0029785400000000, -0.0004670000000000 ] - [ -0.0034646300000000, -0.0020504800000000, -0.0018819700000000 ] - [ 0.0008565600000000, -0.0023238900000000, 0.0007165900000000 ] - [ -0.0009448600000000, 0.0011784400000000, 0.0013261700000000 ] - [ 0.0005447700000000, -0.0021856900000000, -0.0002565200000000 ] - [ 0.0313253000000000, 0.1355394800000000, 0.0690410800000000 ] - [ -0.0001324900000000, -0.0036496700000000, 0.0000992700000000 ] - [ -0.0032473500000000, 0.0051116800000000, 0.0013860300000000 ] - [ -0.0001571700000000, -0.0028796000000000, -0.0005520400000000 ] - [ 0.0012137700000000, -0.0037022900000000, -0.0011568800000000 ] - [ -0.0041307300000000, -0.0027456500000000, 0.0096611800000000 ] - [ 0.0009213300000000, -0.0035984700000000, 0.0013468800000000 ] - [ -0.0025733200000000, -0.0067940000000000, -0.0041090100000000 ] - [ -0.0000477300000000, -0.0019461300000000, -0.0006315400000000 ] - [ 0.0010839800000000, 0.0006878700000000, 0.0000081500000000 ] - [ -0.0003239100000000, -0.0019161400000000, 0.0002163100000000 ] - [ 0.0028032900000000, 0.0003422900000000, -0.0017032500000000 ] - [ 0.0032383800000000, 0.0050735900000000, -0.0002469200000000 ] - [ -0.0004672100000000, -0.0025664400000000, 0.0003880100000000 ] - [ 0.0006280600000000, 0.0028923400000000, -0.0010628600000000 ] - [ -0.0004038900000000, -0.0022887900000000, 0.0003848900000000 ] - [ -0.0050772200000000, -0.2512377800000000, -0.1119373500000000 ] - [ -0.0005434100000000, 0.0028352600000000, 0.0007674000000000 ] - [ 0.0001735800000000, -0.0042638600000000, 0.0000729900000000 ] - [ -0.0005085600000000, 0.0023568000000000, 0.0007833200000000 ] - [ 0.0102962000000000, -0.0005384000000000, 0.0050972600000000 ] - [ 0.0006357900000000, 0.0015480900000000, 0.0001751900000000 ] - [ 0.0016475100000000, -0.0021819300000000, 0.0003099500000000 ] - [ 0.0007259400000000, 0.0013019300000000, 0.0003502400000000 ] - [ 0.0003788300000000, 0.0014904300000000, 0.0004660600000000 ] - [ 0.0007870300000000, -0.0032565500000000, -0.0050942100000000 ] - [ 0.0002938700000000, 0.0015869200000000, 0.0000380800000000 ] - [ 0.0051481200000000, 0.0167242800000000, 0.0270503800000000 ] - [ 0.0017305900000000, -0.0017645700000000, 0.0019372000000000 ] - [ 0.0000891800000000, 0.0012329400000000, 0.0000219000000000 ] - [ -0.0011794200000000, -0.0023225800000000, -0.0007433200000000 ] - [ 0.0001152800000000, 0.0013194200000000, 0.0001182400000000 ] - [ -0.0013715200000000, 0.0013584800000000, -0.0001799600000000 ] - [ 0.0010452600000000, 0.0000693700000000, -0.0011884700000000 ] - [ -0.0014275500000000, 0.0012027300000000, -0.0006065900000000 ] - [ 0.0019072100000000, 0.0008696700000000, 0.0011215500000000 ] - [ 0.0019139300000000, 0.0222478700000000, -0.0025577300000000 ] - [ -0.0002839500000000, 0.0026970300000000, -0.0003501200000000 ] - [ 0.0002500400000000, -0.0003314000000000, 0.0011515800000000 ] - [ -0.0004424100000000, 0.0012684300000000, -0.0001945100000000 ] - [ -0.0002924800000000, -0.0036041800000000, 0.0003346300000000 ] - [ -0.0005102700000000, 0.0021539700000000, -0.0006905500000000 ] - [ -0.0005077900000000, -0.0021050200000000, 0.0008699500000000 ] - [ -0.0005173600000000, 0.0020219300000000, -0.0006570200000000 ] - [ -0.0004858100000000, 0.0010882100000000, 0.0004103700000000 ] - [ -0.0018919600000000, -0.0003850400000000, 0.0002854900000000 ] - [ -0.0000966200000000, 0.0014045500000000, -0.0000852900000000 ] - [ -0.0042157200000000, 0.0014047100000000, 0.0017314700000000 ] - [ -0.0004146400000000, -0.0010343400000000, -0.0003004600000000 ] - [ -0.0004210300000000, 0.0008913600000000, -0.0000178900000000 ] - [ -0.0007356300000000, -0.0011415900000000, -0.0001543200000000 ] - [ -0.0003727400000000, 0.0007116600000000, 0.0001412300000000 ] - [ -0.0002762900000000, 0.0011514100000000, -0.0001944200000000 ] - [ -0.0000100100000000, 0.0000744300000000, -0.0002367400000000 ] - [ -0.0001909100000000, 0.0008395700000000, -0.0000889900000000 ] - [ 0.0001787000000000, -0.0005083800000000, 0.0003738700000000 ] - [ 0.0003814900000000, 0.0009202400000000, -0.0000377500000000 ] - [ -0.0001240000000000, -0.0022584700000000, 0.0000440000000000 ] - [ 0.0004641300000000, 0.0009111800000000, -0.0002090200000000 ] - [ 0.0000610100000000, -0.0022571200000000, 0.0014793000000000 ] - [ 0.0000030100000000, 0.0037117500000000, 0.0003742300000000 ] - [ -0.0011197000000000, 0.0160590100000000, -0.0024963500000000 ] - [ 0.0000856500000000, 0.0014355500000000, -0.0002650000000000 ] - [ -0.0014237100000000, 0.0012363200000000, 0.0030864500000000 ] - [ -0.0039090900000000, 0.0013618200000000, 0.0127827200000000 ] - [ 0.0002308700000000, 0.0016487800000000, -0.0002692800000000 ] - [ 0.0003050300000000, -0.0012558200000000, -0.0109232900000000 ] - [ 0.0001546400000000, 0.0018065300000000, 0.0000388400000000 ] - [ 0.0006488900000000, 0.0013790100000000, 0.0007622400000000 ] - [ 0.0004872200000000, 0.0010286400000000, 0.0001425900000000 ] - [ 0.0006287400000000, 0.0010321300000000, 0.0000505200000000 ] - [ 0.0001935500000000, 0.0013877900000000, 0.0009094700000000 ] - [ 0.0004768300000000, 0.0023290600000000, 0.0004665900000000 ] - [ 0.0006644100000000, 0.0023349300000000, -0.0019217100000000 ] - [ -0.0000529000000000, 0.0037270700000000, -0.0035252800000000 ] - [ 0.0009829700000000, 0.0037339300000000, 0.0001077800000000 ] - [ -0.0092512000000000, -0.0008492900000000, -0.0025095000000000 ] - [ 0.0010313400000000, 0.0014420700000000, -0.0003164700000000 ] - [ -0.0012123000000000, -0.0017600000000000, 0.0009406900000000 ] - [ 0.0009512800000000, 0.0012334700000000, -0.0003443200000000 ] - [ -0.0001572000000000, 0.0010322100000000, -0.0002403600000000 ] - [ 0.0104492000000000, 0.0012630200000000, 0.0005627200000000 ] - [ -0.0001739500000000, 0.0009001600000000, -0.0001705900000000 ] - [ -0.0000983500000000, -0.0012824900000000, 0.0001207800000000 ] - [ -0.0018896400000000, 0.0008171700000000, 0.0000116300000000 ] - [ 0.0001911100000000, 0.0007096500000000, -0.0001070800000000 ] - [ -0.0006593200000000, 0.0000979200000000, 0.0002775000000000 ] - [ -0.0000015800000000, 0.0004466800000000, -0.0000280300000000 ] - [ 0.0013545400000000, 0.0008028200000000, 0.0006944900000000 ] - [ -0.0015121200000000, 0.0014298100000000, -0.0007088400000000 ] - [ 0.0000476500000000, -0.0000789200000000, 0.0000005100000000 ] - [ -0.0005337400000000, 0.0005262500000000, 0.0001132700000000 ] - [ -0.0000465000000000, -0.0028990100000000, -0.0015045000000000 ] - [ 0.0003367700000000, 0.0007789300000000, 0.0001007600000000 ] - [ 0.0008391300000000, -0.0024514800000000, 0.0003541700000000 ] - [ 0.0003340700000000, 0.0007520800000000, 0.0000785700000000 ] - [ -0.0001219200000000, -0.0022427900000000, 0.0002587000000000 ] - [ 0.0003829300000000, 0.0007208800000000, -0.0000789000000000 ] - [ -0.0051611400000000, -0.0042409800000000, 0.0044674000000000 ] - [ 0.0004084000000000, 0.0007972000000000, -0.0001320000000000 ] - [ 0.0001264700000000, 0.0011656100000000, 0.0003377600000000 ] - [ -0.0119518600000000, -0.0010149500000000, -0.0061722200000000 ] - [ -0.0000405700000000, 0.0009400600000000, 0.0002178100000000 ] - [ -0.0006191700000000, -0.0011634300000000, 0.0006178100000000 ] - [ -0.0007673100000000, 0.0006662100000000, 0.0002705000000000 ] - [ 0.0002944500000000, 0.0008700000000000, -0.0002964300000000 ] - [ -0.0004257300000000, 0.0004341500000000, -0.0007325400000000 ] - [ 0.0003967600000000, 0.0008938500000000, -0.0000076500000000 ] - [ 0.0005299100000000, 0.0005757200000000, 0.0008073800000000 ] - [ -0.0000646700000000, 0.0007280300000000, 0.0000889200000000 ] - [ 0.0019931300000000, -0.0000017200000000, -0.0016282700000000 ] - [ -0.0003061600000000, 0.0011590300000000, 0.0005243000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005119700000000, -0.0107250200000000, -0.0007238100000000 ] - [ 0.0000819000000000, 0.0025871400000000, 0.0000850200000000 ] - [ -0.0015353300000000, -0.0051451900000000, 0.0025960400000000 ] - [ 0.0000912900000000, 0.0024690800000000, 0.0000592400000000 ] - [ 0.0003341000000000, 0.0033957000000000, 0.0000683800000000 ] - [ 0.0192559200000000, -0.0416325000000000, -0.0098535900000000 ] - [ 0.0001247900000000, 0.0026016100000000, 0.0005888500000000 ] - [ -0.0013162800000000, -0.0045883900000000, -0.0001004200000000 ] - [ -0.0016451000000000, 0.0016474200000000, 0.0003148600000000 ] - [ 0.0009962400000000, 0.0019527500000000, -0.0004804900000000 ] - [ -0.0009496600000000, 0.0006866200000000, -0.0006588700000000 ] - [ 0.0009059400000000, 0.0015975600000000, 0.0006590700000000 ] - [ -0.0004359600000000, 0.0026409500000000, -0.0004870200000000 ] - [ 0.0029644800000000, -0.0037430400000000, -0.0027910300000000 ] - [ -0.0003454700000000, 0.0023379200000000, -0.0005908300000000 ] - [ 0.0011419100000000, -0.0034145200000000, 0.0013351500000000 ] - [ -0.0032205600000000, 0.0030638100000000, 0.0027832100000000 ] - [ 0.0006495200000000, 0.0026548600000000, -0.0007198700000000 ] - [ -0.0056534000000000, 0.0012693800000000, -0.0073910400000000 ] - [ 0.0010768100000000, 0.0034454400000000, -0.0002423200000000 ] - [ 0.0063561300000000, 0.0075992800000000, -0.0035426200000000 ] - [ -0.0028984200000000, 0.0054681400000000, 0.0022838200000000 ] - [ 0.0006395200000000, 0.0014784900000000, 0.0010174900000000 ] - [ -0.0012568500000000, 0.0019709900000000, 0.0001363800000000 ] - [ -0.0014229500000000, -0.0100171900000000, 0.0005186000000000 ] - [ 0.0000175100000000, 0.0027457500000000, -0.0000315100000000 ] - [ 0.0041674000000000, -0.0249430500000000, -0.0000355000000000 ] - [ 0.0000053800000000, 0.0029346300000000, -0.0000867700000000 ] - [ 0.0036334700000000, 0.0020910600000000, 0.0024283100000000 ] - [ -0.0006704500000000, 0.0023562900000000, -0.0001635300000000 ] - [ 0.0011289400000000, -0.0011189100000000, -0.0007640600000000 ] - [ -0.0003568300000000, 0.0022153400000000, 0.0008120300000000 ] - [ -0.0296405400000000, -0.1300951300000000, -0.0650825400000000 ] - [ -0.0004810600000000, 0.0036441300000000, -0.0007996900000000 ] - [ 0.0026511300000000, -0.0051034300000000, -0.0021402300000000 ] - [ -0.0004562700000000, 0.0028717800000000, -0.0001451400000000 ] - [ -0.0005927400000000, 0.0036900400000000, 0.0018383500000000 ] - [ 0.0047694900000000, 0.0027387500000000, -0.0089999700000000 ] - [ -0.0003031700000000, 0.0035924900000000, -0.0006409700000000 ] - [ 0.0031775200000000, 0.0067423400000000, 0.0047664600000000 ] - [ 0.0006578700000000, 0.0019440000000000, -0.0000677800000000 ] - [ -0.0004712800000000, -0.0006967800000000, -0.0007070600000000 ] - [ 0.0009319600000000, 0.0019150000000000, -0.0009095700000000 ] - [ -0.0021921200000000, -0.0003630600000000, 0.0010043800000000 ] - [ -0.0038862200000000, -0.0050523000000000, 0.0009585900000000 ] - [ -0.0001446100000000, 0.0025617600000000, 0.0003095900000000 ] - [ -0.0012404400000000, -0.0028781800000000, 0.0017526500000000 ] - [ -0.0002095200000000, 0.0022845400000000, 0.0003124700000000 ] - [ -0.0004339800000000, 0.2488815500000000, 0.1087371800000000 ] - [ -0.0003624000000000, -0.0017790500000000, -0.0002317700000000 ] - [ -0.0010744200000000, 0.0053145200000000, 0.0004807000000000 ] - [ -0.0003938200000000, -0.0012933900000000, -0.0002417900000000 ] - [ -0.0084484400000000, 0.0005472800000000, -0.0044188000000000 ] - [ 0.0010449900000000, -0.0015451100000000, 0.0004395400000000 ] - [ 0.0000218100000000, 0.0021701300000000, 0.0003111700000000 ] - [ 0.0009443100000000, -0.0012980400000000, 0.0002616100000000 ] - [ 0.0005252800000000, -0.0025385900000000, -0.0009989900000000 ] - [ 0.0001130100000000, 0.0022090600000000, 0.0045655100000000 ] - [ 0.0006099100000000, -0.0026326600000000, -0.0005738400000000 ] - [ -0.0042594600000000, -0.0178024000000000, -0.0278487400000000 ] - [ -0.0014367300000000, 0.0017579500000000, -0.0017493100000000 ] - [ 0.0001981000000000, -0.0012287900000000, 0.0001640200000000 ] - [ 0.0014645100000000, 0.0023088500000000, 0.0009287000000000 ] - [ 0.0001669200000000, -0.0013152000000000, 0.0000581200000000 ] - [ -0.0003090500000000, -0.0013552100000000, -0.0004324800000000 ] - [ -0.0027283500000000, -0.0000595300000000, 0.0005729600000000 ] - [ -0.0002574500000000, -0.0012024300000000, -0.0000094900000000 ] - [ -0.0035878500000000, -0.0008636300000000, -0.0017307600000000 ] - [ -0.0028203400000000, -0.0227360900000000, 0.0030292700000000 ] - [ -0.0006233100000000, -0.0037518100000000, 0.0008839300000000 ] - [ -0.0011532100000000, -0.0007355800000000, -0.0005920800000000 ] - [ -0.0004599600000000, -0.0023242600000000, 0.0007371500000000 ] - [ -0.0005988500000000, 0.0046526500000000, -0.0008836100000000 ] - [ -0.0003962100000000, -0.0011016100000000, 0.0001546100000000 ] - [ -0.0003982900000000, 0.0031507900000000, -0.0013998700000000 ] - [ -0.0003865300000000, -0.0009612700000000, 0.0001156000000000 ] - [ -0.0011853200000000, -0.0010866200000000, 0.0002038700000000 ] - [ 0.0002090200000000, 0.0003886100000000, 0.0003308500000000 ] - [ -0.0015698200000000, -0.0014003800000000, 0.0006944900000000 ] - [ 0.0025439800000000, -0.0013945700000000, -0.0011255400000000 ] - [ -0.0004776300000000, -0.0000353000000000, -0.0002500000000000 ] - [ -0.0004839700000000, -0.0019353700000000, -0.0005150300000000 ] - [ -0.0001711400000000, 0.0000843800000000, -0.0003781900000000 ] - [ -0.0005298600000000, -0.0017642900000000, -0.0006787700000000 ] - [ -0.0000116400000000, -0.0011504300000000, 0.0000064200000000 ] - [ -0.0002693200000000, -0.0000651600000000, 0.0000556800000000 ] - [ -0.0000951400000000, -0.0008402800000000, -0.0000950000000000 ] - [ -0.0004576200000000, 0.0005122800000000, -0.0005445000000000 ] - [ 0.0005224600000000, -0.0019738800000000, 0.0005780600000000 ] - [ 0.0010319900000000, 0.0012127100000000, 0.0004864100000000 ] - [ 0.0004406100000000, -0.0019658400000000, 0.0007483700000000 ] - [ 0.0008382100000000, 0.0012154800000000, -0.0009376700000000 ] - [ -0.0002875700000000, -0.0036850000000000, -0.0001897800000000 ] - [ 0.0008596400000000, -0.0163103300000000, 0.0027001900000000 ] - [ -0.0003665700000000, -0.0014333600000000, 0.0004382300000000 ] - [ 0.0011423600000000, -0.0012369600000000, -0.0029118200000000 ] - [ 0.0041358200000000, -0.0013561300000000, -0.0127525900000000 ] - [ 0.0000520000000000, -0.0016455100000000, 0.0000926600000000 ] - [ -0.0000296900000000, 0.0011719100000000, 0.0107487000000000 ] - [ 0.0001342900000000, -0.0018018600000000, -0.0002279300000000 ] - [ 0.0002569600000000, -0.0003254300000000, -0.0002236100000000 ] - [ 0.0004196400000000, 0.0000254200000000, 0.0003911900000000 ] - [ 0.0002767300000000, 0.0000214700000000, 0.0004860800000000 ] - [ 0.0007128600000000, -0.0003294700000000, -0.0003728900000000 ] - [ 0.0004286300000000, -0.0012756600000000, -0.0009918300000000 ] - [ 0.0002381700000000, -0.0012777500000000, 0.0013884300000000 ] - [ 0.0009511000000000, -0.0026653900000000, 0.0029553800000000 ] - [ -0.0000806500000000, -0.0026678600000000, -0.0006544700000000 ] - [ 0.0109137800000000, 0.0007888900000000, 0.0018797600000000 ] - [ 0.0006496600000000, -0.0014385400000000, -0.0002983300000000 ] - [ 0.0028805400000000, 0.0017518900000000, -0.0015457400000000 ] - [ 0.0007215300000000, -0.0012298000000000, -0.0002681700000000 ] - [ -0.0002846800000000, -0.0007977300000000, 0.0001009400000000 ] - [ -0.0109138900000000, -0.0009895200000000, -0.0007212600000000 ] - [ -0.0002677400000000, -0.0006675300000000, 0.0000314200000000 ] - [ -0.0003442600000000, 0.0015143100000000, -0.0002589200000000 ] - [ 0.0014324700000000, -0.0010506700000000, -0.0001569400000000 ] - [ -0.0006342500000000, -0.0009372900000000, -0.0000342600000000 ] - [ 0.0002169900000000, -0.0003314300000000, -0.0004149400000000 ] - [ -0.0004410200000000, -0.0006751100000000, -0.0001105700000000 ] - [ -0.0017779100000000, -0.0010306200000000, -0.0005466900000000 ] - [ 0.0010774700000000, -0.0016624000000000, 0.0008500100000000 ] - [ -0.0004885900000000, -0.0001563400000000, 0.0001386700000000 ] - [ 0.0000922800000000, -0.0007551800000000, 0.0000260300000000 ] - [ 0.0005020000000000, 0.0026686500000000, 0.0013371700000000 ] - [ 0.0001047000000000, -0.0010084500000000, -0.0002407900000000 ] - [ -0.0003859900000000, 0.0022249900000000, -0.0004789700000000 ] - [ 0.0001073800000000, -0.0009815600000000, -0.0002196600000000 ] - [ 0.0005630200000000, 0.0020047600000000, -0.0001138800000000 ] - [ 0.0000591300000000, -0.0009506600000000, 0.0002184600000000 ] - [ 0.0054866500000000, 0.0040320300000000, -0.0042400400000000 ] - [ 0.0000341200000000, -0.0010259100000000, 0.0002703200000000 ] - [ -0.0005655400000000, -0.0009304800000000, -0.0001954800000000 ] - [ 0.0115266300000000, 0.0012671300000000, 0.0063030000000000 ] - [ -0.0004002500000000, -0.0007067600000000, -0.0000767700000000 ] - [ 0.0001800800000000, 0.0013980400000000, -0.0004656700000000 ] - [ 0.0012015800000000, -0.0004352000000000, -0.0004079500000000 ] - [ 0.0001458800000000, -0.0006353400000000, 0.0001568800000000 ] - [ 0.0008724500000000, -0.0002144400000000, 0.0005977500000000 ] - [ 0.0000443000000000, -0.0006587000000000, -0.0001323000000000 ] - [ -0.0000883300000000, -0.0003442800000000, -0.0006606200000000 ] - [ 0.0005066000000000, -0.0004939500000000, 0.0000532400000000 ] - [ -0.0015355000000000, 0.0002263700000000, 0.0017516700000000 ] - [ 0.0007479900000000, -0.0009250100000000, -0.0003840600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0050996900000000, 0.0029977200000000, -0.0013984600000000 ] - [ 0.0000981400000000, -0.0006951700000000, 0.0003887500000000 ] - [ 0.0030130000000000, 0.0013554900000000, -0.0033010100000000 ] - [ 0.0001024400000000, -0.0006691700000000, 0.0002789900000000 ] - [ -0.0001456100000000, -0.0007729000000000, 0.0005448400000000 ] - [ -0.0043824400000000, 0.0117128800000000, 0.0237968300000000 ] - [ -0.0000644700000000, -0.0007085400000000, -0.0000643700000000 ] - [ -0.0004280800000000, 0.0021379700000000, -0.0049856500000000 ] - [ 0.0003264400000000, -0.0009170400000000, 0.0006370200000000 ] - [ -0.0000196800000000, 0.0000667200000000, 0.0005722500000000 ] - [ -0.0004474200000000, 0.0002242500000000, -0.0012133500000000 ] - [ -0.0010742400000000, -0.0012320400000000, -0.0013926300000000 ] - [ 0.0000096000000000, -0.0007224800000000, -0.0000383200000000 ] - [ -0.0001902100000000, 0.0019636300000000, 0.0040578800000000 ] - [ -0.0001566900000000, -0.0005149100000000, -0.0003966800000000 ] - [ -0.0017521600000000, 0.0007887100000000, -0.0032553300000000 ] - [ 0.0037459000000000, -0.0068342100000000, -0.0050515100000000 ] - [ 0.0002461600000000, -0.0001977900000000, -0.0007162100000000 ] - [ -0.0002174300000000, 0.0051517200000000, 0.0041228300000000 ] - [ -0.0006136800000000, -0.0016143000000000, 0.0004753500000000 ] - [ -0.0007831300000000, -0.0014102300000000, 0.0023648100000000 ] - [ 0.0003082200000000, -0.0006476000000000, 0.0022795000000000 ] - [ 0.0001007700000000, -0.0007226300000000, -0.0012162900000000 ] - [ 0.0005775800000000, -0.0008286600000000, -0.0012090700000000 ] - [ 0.0038994800000000, 0.0050642200000000, -0.0085942900000000 ] - [ 0.0001701100000000, -0.0007548300000000, -0.0004913200000000 ] - [ 0.0132694600000000, 0.0026597800000000, 0.0325358100000000 ] - [ 0.0000420700000000, -0.0007493300000000, -0.0001517100000000 ] - [ -0.0033840000000000, -0.0045035100000000, -0.0011886300000000 ] - [ 0.0001789500000000, -0.0001428900000000, 0.0004522800000000 ] - [ 0.0005802300000000, 0.0015692500000000, -0.0000290700000000 ] - [ 0.0002381800000000, -0.0008208000000000, 0.0000104200000000 ] - [ 0.0256662100000000, 0.0663426400000000, 0.0641490800000000 ] - [ -0.0002397600000000, -0.0007750000000000, -0.0000785900000000 ] - [ 0.0033367100000000, 0.0012333600000000, -0.0107449500000000 ] - [ -0.0002026800000000, -0.0008687700000000, -0.0006617300000000 ] - [ 0.0005634800000000, -0.0015503300000000, 0.0007043400000000 ] - [ 0.0012622500000000, 0.0057103900000000, 0.0023966500000000 ] - [ 0.0004515900000000, -0.0001243300000000, -0.0000046200000000 ] - [ -0.0021745300000000, -0.0087121300000000, -0.0048062000000000 ] - [ 0.0001039700000000, -0.0009174300000000, -0.0007372600000000 ] - [ 0.0000164900000000, 0.0012743400000000, -0.0016708600000000 ] - [ 0.0001829100000000, -0.0002662100000000, 0.0000833600000000 ] - [ 0.0010458800000000, -0.0006702200000000, 0.0005359900000000 ] - [ -0.0034203400000000, 0.0008280500000000, 0.0037262100000000 ] - [ -0.0004008600000000, -0.0006248800000000, 0.0005887100000000 ] - [ 0.0009364200000000, 0.0006179300000000, -0.0025292200000000 ] - [ -0.0003501900000000, -0.0006180400000000, 0.0001361000000000 ] - [ -0.0512258100000000, -0.1109400200000000, -0.1729053000000000 ] - [ -0.0005023000000000, 0.0010282700000000, 0.0002723600000000 ] - [ 0.0000577200000000, 0.0003161800000000, 0.0047053300000000 ] - [ -0.0004588900000000, 0.0010350300000000, 0.0005139200000000 ] - [ 0.0121924400000000, 0.0072235100000000, 0.0032316500000000 ] - [ 0.0007676000000000, 0.0003012700000000, 0.0002299600000000 ] - [ -0.0003609500000000, -0.0009852800000000, 0.0016268500000000 ] - [ 0.0008028300000000, 0.0003837100000000, 0.0003665500000000 ] - [ 0.0004346700000000, 0.0002065900000000, -0.0000350600000000 ] - [ 0.0004767200000000, -0.0053803100000000, 0.0046348900000000 ] - [ 0.0003876400000000, -0.0002281800000000, -0.0002566200000000 ] - [ 0.0050270300000000, 0.0267342200000000, 0.0263727600000000 ] - [ 0.0017367800000000, -0.0002476300000000, 0.0020006700000000 ] - [ 0.0001640400000000, 0.0002507100000000, 0.0001321100000000 ] - [ -0.0000963200000000, -0.0010675300000000, -0.0001602100000000 ] - [ 0.0001134800000000, 0.0003947700000000, 0.0000397200000000 ] - [ -0.0010099900000000, 0.0005750800000000, -0.0004796500000000 ] - [ -0.0014040800000000, -0.0008866600000000, -0.0012637300000000 ] - [ -0.0008490100000000, 0.0000179900000000, -0.0001804000000000 ] - [ 0.0018774200000000, 0.0016695200000000, 0.0013683500000000 ] - [ -0.0013411200000000, 0.0022740200000000, -0.0054939100000000 ] - [ -0.0005496400000000, 0.0000936400000000, -0.0004066500000000 ] - [ 0.0001110500000000, -0.0013876400000000, 0.0053396300000000 ] - [ -0.0004150500000000, -0.0000565400000000, 0.0005352100000000 ] - [ 0.0012143700000000, -0.0000836100000000, -0.0020851000000000 ] - [ -0.0004429700000000, 0.0009519000000000, -0.0004529900000000 ] - [ -0.0008517600000000, -0.0006099100000000, 0.0014207000000000 ] - [ -0.0004755400000000, 0.0009117400000000, -0.0002993000000000 ] - [ -0.0007531300000000, 0.0005311300000000, 0.0005175800000000 ] - [ -0.0010197600000000, -0.0007919000000000, 0.0012846100000000 ] - [ -0.0007419500000000, 0.0002336000000000, 0.0000268200000000 ] - [ -0.0021546700000000, 0.0010868000000000, -0.0007177100000000 ] - [ 0.0012797300000000, -0.0005553700000000, -0.0017812600000000 ] - [ -0.0003898900000000, -0.0002793800000000, -0.0004045900000000 ] - [ -0.0009067300000000, -0.0004137100000000, 0.0007531600000000 ] - [ -0.0004148900000000, -0.0001141100000000, 0.0000184300000000 ] - [ -0.0001904200000000, 0.0003104400000000, -0.0003425400000000 ] - [ -0.0001021700000000, 0.0000847600000000, -0.0011113600000000 ] - [ -0.0000457600000000, 0.0002673800000000, 0.0001626700000000 ] - [ 0.0005250700000000, -0.0002540200000000, 0.0011130200000000 ] - [ 0.0004470400000000, -0.0000387400000000, 0.0001560200000000 ] - [ 0.0008452700000000, -0.0017326600000000, 0.0007882400000000 ] - [ 0.0004689900000000, -0.0002181800000000, 0.0001587400000000 ] - [ -0.0000048000000000, -0.0003063300000000, 0.0007978300000000 ] - [ -0.0001294700000000, 0.0007454000000000, -0.0002206700000000 ] - [ 0.0001693800000000, -0.0011062100000000, -0.0036463300000000 ] - [ -0.0002081500000000, 0.0003024800000000, 0.0003925100000000 ] - [ -0.0015965700000000, 0.0013564000000000, 0.0047496300000000 ] - [ -0.0061129500000000, 0.0128015500000000, 0.0161504400000000 ] - [ 0.0001707300000000, 0.0002917200000000, -0.0001447700000000 ] - [ 0.0008083900000000, -0.0120252200000000, 0.0163674400000000 ] - [ 0.0001275800000000, 0.0006937900000000, -0.0000391500000000 ] - [ 0.0006082500000000, 0.0011600400000000, 0.0003908000000000 ] - [ 0.0004391000000000, 0.0003058800000000, 0.0002542500000000 ] - [ 0.0005735700000000, 0.0004001300000000, 0.0002561700000000 ] - [ 0.0005642200000000, 0.0010252300000000, 0.0003993400000000 ] - [ 0.0006204400000000, 0.0021879800000000, 0.0001562900000000 ] - [ 0.0005875100000000, -0.0002087200000000, 0.0001577300000000 ] - [ 0.0000879900000000, 0.0001523600000000, -0.0012079900000000 ] - [ 0.0004563300000000, 0.0037551700000000, -0.0011971700000000 ] - [ 0.0056901600000000, -0.0031117600000000, -0.0026159100000000 ] - [ 0.0009334400000000, 0.0003936900000000, -0.0004202800000000 ] - [ -0.0018241300000000, -0.0003415600000000, 0.0022911700000000 ] - [ 0.0008524300000000, 0.0003136600000000, -0.0002230600000000 ] - [ -0.0001676500000000, 0.0003615200000000, -0.0001967800000000 ] - [ 0.0057757500000000, 0.0022582700000000, -0.0034639600000000 ] - [ -0.0002231000000000, 0.0003037900000000, -0.0000167200000000 ] - [ -0.0008234900000000, -0.0006142400000000, 0.0015696100000000 ] - [ -0.0002795800000000, -0.0004060600000000, -0.0007090800000000 ] - [ 0.0000484900000000, 0.0000095700000000, -0.0005479000000000 ] - [ -0.0004764500000000, 0.0002002400000000, 0.0005805700000000 ] - [ -0.0002874900000000, 0.0001563800000000, 0.0003808900000000 ] - [ -0.0002151500000000, 0.0010172900000000, -0.0004928600000000 ] - [ -0.0003163800000000, -0.0000094000000000, -0.0002486200000000 ] - [ -0.0001161300000000, -0.0003211200000000, 0.0004448500000000 ] - [ -0.0003940400000000, 0.0001160900000000, 0.0002739300000000 ] - [ -0.0034446900000000, -0.0018531400000000, 0.0001914100000000 ] - [ 0.0002393600000000, 0.0001352000000000, -0.0000362300000000 ] - [ 0.0024104700000000, -0.0000096700000000, 0.0017938100000000 ] - [ 0.0002812400000000, 0.0000854500000000, -0.0000181300000000 ] - [ 0.0003108200000000, -0.0011285300000000, 0.0017453200000000 ] - [ 0.0002563700000000, 0.0001241500000000, 0.0000559400000000 ] - [ -0.0115050300000000, 0.0007353900000000, 0.0059149700000000 ] - [ 0.0002598500000000, 0.0001036900000000, -0.0000039200000000 ] - [ -0.0001648900000000, 0.0003641800000000, 0.0000685200000000 ] - [ 0.0078086800000000, -0.0047666600000000, -0.0002659400000000 ] - [ -0.0001731800000000, 0.0003468100000000, 0.0001718600000000 ] - [ -0.0003858700000000, -0.0000167600000000, 0.0015009600000000 ] - [ -0.0010239700000000, 0.0012758600000000, -0.0007489100000000 ] - [ 0.0002056800000000, 0.0000897900000000, -0.0001143500000000 ] - [ 0.0012467200000000, -0.0009856700000000, 0.0005848200000000 ] - [ 0.0003662800000000, 0.0005924100000000, -0.0000482800000000 ] - [ 0.0001367800000000, 0.0010278700000000, 0.0012229800000000 ] - [ 0.0001760200000000, 0.0001229200000000, 0.0001830500000000 ] - [ 0.0005090900000000, -0.0003377300000000, -0.0007894400000000 ] - [ -0.0000004300000000, 0.0005128500000000, 0.0000650700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0052939900000000, -0.0030014800000000, 0.0019815300000000 ] - [ 0.0000909300000000, 0.0006552200000000, 0.0001677600000000 ] - [ -0.0028150300000000, -0.0013849400000000, 0.0038289400000000 ] - [ 0.0000865700000000, 0.0006289400000000, 0.0002745600000000 ] - [ -0.0000420900000000, 0.0008071800000000, 0.0000088200000000 ] - [ 0.0043166100000000, -0.0119457000000000, -0.0231797500000000 ] - [ -0.0001248000000000, 0.0007421300000000, 0.0006186100000000 ] - [ 0.0002225100000000, -0.0020919000000000, 0.0055374700000000 ] - [ -0.0005114900000000, 0.0008788500000000, -0.0011841400000000 ] - [ -0.0001692900000000, -0.0001092400000000, -0.0011255400000000 ] - [ 0.0002608400000000, -0.0002653900000000, 0.0006536900000000 ] - [ 0.0008897600000000, 0.0011989600000000, 0.0008364100000000 ] - [ -0.0001978600000000, 0.0007554900000000, -0.0005157300000000 ] - [ -0.0000029800000000, -0.0019206200000000, -0.0045902700000000 ] - [ -0.0000325100000000, 0.0005497100000000, -0.0001592500000000 ] - [ 0.0015736500000000, -0.0007486900000000, 0.0026934600000000 ] - [ -0.0035370500000000, 0.0068332500000000, 0.0044832700000000 ] - [ -0.0000571800000000, 0.0002328200000000, 0.0001639300000000 ] - [ 0.0004117100000000, -0.0051095400000000, -0.0047086900000000 ] - [ 0.0008050300000000, 0.0016507100000000, -0.0010365800000000 ] - [ 0.0006072800000000, 0.0013855700000000, -0.0018187200000000 ] - [ -0.0004925900000000, 0.0005886900000000, -0.0017465800000000 ] - [ -0.0002960500000000, 0.0006740700000000, 0.0017693000000000 ] - [ -0.0007695500000000, 0.0007973900000000, 0.0017692200000000 ] - [ -0.0036750400000000, -0.0050631000000000, 0.0080048500000000 ] - [ 0.0000194300000000, 0.0007145200000000, -0.0000635200000000 ] - [ -0.0150752800000000, -0.0027527700000000, -0.0349193200000000 ] - [ 0.0001472900000000, 0.0007103400000000, -0.0004053600000000 ] - [ 0.0035745500000000, 0.0045445800000000, 0.0017479100000000 ] - [ 0.0000123600000000, 0.0001743400000000, 0.0001063200000000 ] - [ -0.0003940500000000, -0.0015284000000000, 0.0005747200000000 ] - [ -0.0000498100000000, 0.0008554600000000, 0.0005408400000000 ] - [ -0.0255200700000000, -0.0637297000000000, -0.0641352200000000 ] - [ -0.0003722600000000, 0.0007673800000000, -0.0006186200000000 ] - [ -0.0039786300000000, -0.0012270000000000, 0.0100445500000000 ] - [ -0.0004104000000000, 0.0008656800000000, -0.0000392300000000 ] - [ 0.0000498400000000, 0.0015448900000000, 0.0000028300000000 ] - [ -0.0006640800000000, -0.0056986400000000, -0.0016286900000000 ] - [ 0.0001622100000000, 0.0001231000000000, 0.0007012000000000 ] - [ 0.0027803900000000, 0.0086948300000000, 0.0054806000000000 ] - [ 0.0005085700000000, 0.0009125400000000, 0.0000376600000000 ] - [ 0.0005969700000000, -0.0012771800000000, 0.0009804600000000 ] - [ 0.0004293200000000, 0.0002630600000000, -0.0007834100000000 ] - [ -0.0004208100000000, 0.0006636300000000, -0.0012449700000000 ] - [ 0.0027855700000000, -0.0008195800000000, -0.0030162200000000 ] - [ -0.0002125500000000, 0.0006236500000000, 0.0001086800000000 ] - [ -0.0015343300000000, -0.0006146700000000, 0.0032277500000000 ] - [ -0.0002628700000000, 0.0006176200000000, 0.0005626000000000 ] - [ 0.0513703200000000, 0.1096517100000000, 0.1748854700000000 ] - [ -0.0004034700000000, 0.0000236600000000, 0.0002620700000000 ] - [ -0.0009539600000000, 0.0007312100000000, -0.0041594300000000 ] - [ -0.0004473900000000, 0.0000153200000000, 0.0000192600000000 ] - [ -0.0103931100000000, -0.0071818100000000, -0.0026383400000000 ] - [ 0.0009131400000000, -0.0002985400000000, 0.0003829100000000 ] - [ 0.0020466100000000, 0.0009809700000000, -0.0010072100000000 ] - [ 0.0008802600000000, -0.0003824800000000, 0.0002478600000000 ] - [ 0.0004696100000000, -0.0012562800000000, -0.0005012600000000 ] - [ 0.0004273500000000, 0.0042679300000000, -0.0051249800000000 ] - [ 0.0005142900000000, -0.0008312600000000, -0.0002831400000000 ] - [ -0.0041578700000000, -0.0281754700000000, -0.0272809400000000 ] - [ -0.0014585700000000, 0.0002449000000000, -0.0018278100000000 ] - [ 0.0001182800000000, -0.0002489300000000, 0.0000440700000000 ] - [ 0.0003844600000000, 0.0010638400000000, 0.0003462200000000 ] - [ 0.0001731400000000, -0.0003930200000000, 0.0001451100000000 ] - [ -0.0006690700000000, -0.0005720300000000, -0.0001365900000000 ] - [ -0.0002747600000000, 0.0008844300000000, 0.0006408500000000 ] - [ -0.0008210800000000, -0.0000165000000000, -0.0004311000000000 ] - [ -0.0035782000000000, -0.0016782800000000, -0.0019865400000000 ] - [ 0.0004378400000000, -0.0033095900000000, 0.0059974900000000 ] - [ -0.0003549600000000, -0.0011355700000000, 0.0009444700000000 ] - [ -0.0010058800000000, 0.0003482300000000, -0.0047993500000000 ] - [ -0.0004913900000000, -0.0009925000000000, -0.0000018000000000 ] - [ -0.0021203500000000, 0.0011293500000000, 0.0015429000000000 ] - [ -0.0004612000000000, 0.0001061600000000, -0.0000875000000000 ] - [ -0.0000568600000000, 0.0016603200000000, -0.0019543400000000 ] - [ -0.0004306600000000, 0.0001402500000000, -0.0002370200000000 ] - [ -0.0009206600000000, -0.0005286600000000, 0.0000953300000000 ] - [ -0.0006534800000000, 0.0007895800000000, -0.0006757400000000 ] - [ -0.0009442100000000, -0.0002331700000000, 0.0005885800000000 ] - [ 0.0004701200000000, -0.0010759800000000, 0.0013412400000000 ] - [ -0.0021779700000000, -0.0005007900000000, 0.0012374100000000 ] - [ -0.0005136900000000, -0.0007756500000000, -0.0001340400000000 ] - [ -0.0000008000000000, -0.0006389500000000, -0.0012858100000000 ] - [ -0.0004911300000000, -0.0009350900000000, -0.0005517000000000 ] - [ -0.0000894700000000, -0.0003101200000000, 0.0001691600000000 ] - [ -0.0001821400000000, -0.0000811600000000, 0.0009304100000000 ] - [ -0.0002394400000000, -0.0002656900000000, -0.0003445000000000 ] - [ -0.0008114600000000, 0.0002528500000000, -0.0012951600000000 ] - [ 0.0004578400000000, -0.0010137000000000, 0.0003810200000000 ] - [ 0.0000542400000000, 0.0006796400000000, -0.0002599400000000 ] - [ 0.0004391300000000, -0.0008248100000000, 0.0003734900000000 ] - [ 0.0009054000000000, -0.0007489600000000, -0.0002527500000000 ] - [ -0.0001544700000000, -0.0007479100000000, 0.0003981300000000 ] - [ -0.0004531700000000, 0.0011936600000000, 0.0038085000000000 ] - [ -0.0000800800000000, -0.0002988800000000, -0.0002041200000000 ] - [ 0.0013222200000000, -0.0013697300000000, -0.0045909800000000 ] - [ 0.0063079800000000, -0.0125909800000000, -0.0160353300000000 ] - [ 0.0001124600000000, -0.0002903200000000, -0.0000330700000000 ] - [ -0.0005663900000000, 0.0122030700000000, -0.0167500900000000 ] - [ 0.0001551900000000, -0.0006936000000000, -0.0001370700000000 ] - [ 0.0002955200000000, -0.0001048800000000, 0.0001435200000000 ] - [ 0.0004661400000000, 0.0007476900000000, 0.0002782000000000 ] - [ 0.0003333400000000, 0.0006453300000000, 0.0002767900000000 ] - [ 0.0003365600000000, 0.0000314500000000, 0.0001408200000000 ] - [ 0.0002865700000000, -0.0011193600000000, -0.0006997200000000 ] - [ 0.0003188700000000, 0.0012570300000000, -0.0007048700000000 ] - [ 0.0008153700000000, 0.0009121600000000, 0.0006705000000000 ] - [ 0.0004535800000000, -0.0027241400000000, 0.0006745200000000 ] - [ -0.0039650300000000, 0.0030835400000000, 0.0020208800000000 ] - [ 0.0007398500000000, -0.0003920800000000, -0.0001923300000000 ] - [ 0.0034741900000000, 0.0003383000000000, -0.0028932300000000 ] - [ 0.0008294800000000, -0.0003127500000000, -0.0003922600000000 ] - [ -0.0002734400000000, -0.0001293500000000, 0.0000568500000000 ] - [ -0.0061803600000000, -0.0020083100000000, 0.0033506100000000 ] - [ -0.0002181000000000, -0.0000722600000000, -0.0001238700000000 ] - [ 0.0003776800000000, 0.0008418800000000, -0.0017078800000000 ] - [ -0.0001591400000000, 0.0001715000000000, 0.0005659300000000 ] - [ -0.0004902100000000, -0.0002383200000000, 0.0004082400000000 ] - [ 0.0000322200000000, -0.0004272800000000, -0.0007194600000000 ] - [ -0.0001539300000000, -0.0003879900000000, -0.0005241700000000 ] - [ -0.0002287400000000, -0.0012479000000000, 0.0006293400000000 ] - [ -0.0001306500000000, -0.0002156200000000, 0.0003844800000000 ] - [ -0.0003232300000000, 0.0000909300000000, -0.0003036400000000 ] - [ -0.0000458000000000, -0.0003478800000000, -0.0001332600000000 ] - [ 0.0038463800000000, 0.0016077400000000, -0.0003319000000000 ] - [ 0.0002021800000000, -0.0003653500000000, -0.0001053700000000 ] - [ -0.0019750300000000, -0.0002247400000000, -0.0019336400000000 ] - [ 0.0001604900000000, -0.0003150700000000, -0.0001229100000000 ] - [ 0.0001378800000000, 0.0008926800000000, -0.0016120000000000 ] - [ 0.0001856100000000, -0.0003537100000000, 0.0000829100000000 ] - [ 0.0120283100000000, -0.0009816700000000, -0.0057529800000000 ] - [ 0.0001819900000000, -0.0003341000000000, 0.0001432900000000 ] - [ -0.0002766600000000, -0.0001320400000000, 0.0000720100000000 ] - [ -0.0082772800000000, 0.0049819200000000, 0.0003312000000000 ] - [ -0.0002678500000000, -0.0001147800000000, -0.0000303900000000 ] - [ -0.0000506000000000, 0.0002473000000000, -0.0013526400000000 ] - [ 0.0014549000000000, -0.0010356200000000, 0.0006000100000000 ] - [ 0.0002357200000000, 0.0001426400000000, -0.0000267700000000 ] - [ -0.0008098700000000, 0.0012183700000000, -0.0007201500000000 ] - [ 0.0000750800000000, -0.0003618800000000, -0.0000906800000000 ] - [ 0.0003088600000000, -0.0007962500000000, -0.0010852100000000 ] - [ 0.0002658200000000, 0.0001085600000000, -0.0000438400000000 ] - [ -0.0000677000000000, 0.0005673500000000, 0.0009324400000000 ] - [ 0.0004417700000000, -0.0002797900000000, 0.0000781900000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0299163100000000, -0.0106432300000000, 0.0077534900000000 ] - [ 0.0005030500000000, -0.0002570300000000, 0.0004180300000000 ] - [ 0.0029435100000000, 0.0010569800000000, 0.0000289400000000 ] - [ 0.0003832600000000, -0.0001530100000000, 0.0002810000000000 ] - [ 0.0006679700000000, 0.0004712800000000, 0.0000890500000000 ] - [ 0.0064519600000000, -0.0057804600000000, -0.0014303300000000 ] - [ 0.0006144800000000, 0.0001191100000000, 0.0001601000000000 ] - [ 0.0024936900000000, -0.0001526200000000, 0.0002518900000000 ] - [ -0.0055638400000000, -0.0042329400000000, -0.0015613600000000 ] - [ -0.0008919700000000, 0.0003232900000000, -0.0003589800000000 ] - [ -0.0021706700000000, -0.0012433800000000, -0.0007719800000000 ] - [ -0.0007036100000000, 0.0001923200000000, -0.0004770800000000 ] - [ -0.0008919700000000, -0.0003232900000000, -0.0003589800000000 ] - [ -0.0055638400000000, 0.0042329400000000, -0.0015613600000000 ] - [ -0.0007036100000000, -0.0001923200000000, -0.0004770800000000 ] - [ -0.0021706700000000, 0.0012433800000000, -0.0007719800000000 ] - [ -0.0059745700000000, 0.0065222900000000, 0.0050259300000000 ] - [ -0.0002485300000000, -0.0001426300000000, -0.0002056600000000 ] - [ -0.0074118500000000, -0.0004712100000000, -0.0063787900000000 ] - [ -0.0002780100000000, -0.0001935000000000, -0.0002056500000000 ] - [ 0.0064519600000000, 0.0057804600000000, -0.0014303300000000 ] - [ 0.0006679700000000, -0.0004712800000000, 0.0000890500000000 ] - [ 0.0024936900000000, 0.0001526200000000, 0.0002518900000000 ] - [ 0.0006144800000000, -0.0001191100000000, 0.0001601000000000 ] - [ -0.0059745700000000, -0.0065222900000000, 0.0050259300000000 ] - [ -0.0002485300000000, 0.0001426300000000, -0.0002056600000000 ] - [ -0.0074118500000000, 0.0004712100000000, -0.0063787900000000 ] - [ -0.0002780100000000, 0.0001935000000000, -0.0002056500000000 ] - [ 0.0299163100000000, 0.0106432300000000, 0.0077534900000000 ] - [ 0.0005030500000000, 0.0002570300000000, 0.0004180300000000 ] - [ 0.0029435100000000, -0.0010569800000000, 0.0000289400000000 ] - [ 0.0003832600000000, 0.0001530100000000, 0.0002810000000000 ] - [ 0.1603780800000000, 0.0000000000000000, 0.0212371800000000 ] - [ -0.0000968500000000, 0.0000000000000000, -0.0002315800000000 ] - [ 0.0023441400000000, 0.0000000000000000, -0.0004652900000000 ] - [ -0.0001210500000000, 0.0000000000000000, -0.0003699500000000 ] - [ -0.0008577400000000, 0.0018328000000000, 0.0006809200000000 ] - [ -0.0008577400000000, -0.0018328000000000, 0.0006809200000000 ] - [ -0.0006645800000000, 0.0016425500000000, -0.0004894900000000 ] - [ -0.0006645800000000, -0.0016425500000000, -0.0004894900000000 ] - [ 0.0012234400000000, -0.0020940000000000, -0.0013511900000000 ] - [ 0.0012234400000000, 0.0020940000000000, -0.0013511900000000 ] - [ 0.0013335500000000, -0.0012124100000000, 0.0000780300000000 ] - [ 0.0013335500000000, 0.0012124100000000, 0.0000780300000000 ] - [ -0.0113708600000000, 0.0000000000000000, 0.0107605500000000 ] - [ -0.0005025200000000, 0.0000000000000000, 0.0004655800000000 ] - [ -0.0083303900000000, 0.0000000000000000, -0.0108465400000000 ] - [ -0.0004936100000000, 0.0000000000000000, 0.0003295300000000 ] - [ 0.0104985600000000, 0.0097701500000000, 0.0114538800000000 ] - [ -0.0004714900000000, 0.0003224700000000, 0.0001992100000000 ] - [ -0.0011542800000000, 0.0013478100000000, -0.0009276100000000 ] - [ -0.0004873400000000, 0.0004143900000000, 0.0002250600000000 ] - [ -0.2938732900000000, 0.0000000000000000, -0.0658650000000000 ] - [ 0.0006516800000000, 0.0000000000000000, 0.0002479700000000 ] - [ -0.0014499200000000, 0.0000000000000000, 0.0002506200000000 ] - [ 0.0006894600000000, 0.0000000000000000, 0.0002928200000000 ] - [ 0.0004892800000000, -0.0010531700000000, -0.0004372900000000 ] - [ 0.0003270900000000, 0.0013528600000000, -0.0008228800000000 ] - [ 0.0005285600000000, -0.0011069600000000, -0.0002846500000000 ] - [ 0.0008487400000000, 0.0022048000000000, 0.0024496800000000 ] - [ 0.0303367100000000, 0.0000000000000000, 0.0330606200000000 ] - [ 0.0001086100000000, 0.0000000000000000, 0.0000872800000000 ] - [ -0.0003842100000000, 0.0000000000000000, -0.0022475000000000 ] - [ 0.0001048800000000, 0.0000000000000000, 0.0000643900000000 ] - [ 0.0003303700000000, -0.0000874700000000, -0.0001857000000000 ] - [ 0.0003303700000000, 0.0000874700000000, -0.0001857000000000 ] - [ 0.0000972200000000, -0.0001583800000000, 0.0000070200000000 ] - [ 0.0000972200000000, 0.0001583800000000, 0.0000070200000000 ] - [ 0.0104985600000000, -0.0097701500000000, 0.0114538800000000 ] - [ -0.0004714900000000, -0.0003224700000000, 0.0001992100000000 ] - [ -0.0011542800000000, -0.0013478100000000, -0.0009276100000000 ] - [ -0.0004873400000000, -0.0004143900000000, 0.0002250600000000 ] - [ 0.0144006800000000, -0.0096264400000000, -0.0051215800000000 ] - [ -0.0004243900000000, 0.0007217600000000, -0.0003670500000000 ] - [ 0.0003200500000000, -0.0015177200000000, 0.0023833300000000 ] - [ -0.0004251400000000, 0.0006411300000000, -0.0002792600000000 ] - [ -0.0018448700000000, 0.0003966500000000, 0.0005911400000000 ] - [ -0.0018448700000000, -0.0003966500000000, 0.0005911400000000 ] - [ -0.0018483800000000, -0.0000157100000000, 0.0004459500000000 ] - [ -0.0018483800000000, 0.0000157100000000, 0.0004459500000000 ] - [ 0.0144006800000000, 0.0096264400000000, -0.0051215800000000 ] - [ -0.0004243900000000, -0.0007217600000000, -0.0003670500000000 ] - [ 0.0003200500000000, 0.0015177200000000, 0.0023833300000000 ] - [ -0.0004251400000000, -0.0006411300000000, -0.0002792600000000 ] - [ 0.0000783700000000, 0.0013305800000000, -0.0003209600000000 ] - [ 0.0000783700000000, -0.0013305800000000, -0.0003209600000000 ] - [ 0.0001787300000000, 0.0006818000000000, 0.0003813000000000 ] - [ 0.0001787300000000, -0.0006818000000000, 0.0003813000000000 ] - [ 0.0004141300000000, 0.0001979000000000, 0.0001733700000000 ] - [ 0.0008425500000000, -0.0039098100000000, 0.0015855300000000 ] - [ 0.0003885600000000, -0.0001747000000000, 0.0001790800000000 ] - [ 0.0002517000000000, -0.0015816800000000, 0.0004533100000000 ] - [ -0.0005273100000000, -0.0015298800000000, -0.0000385500000000 ] - [ -0.0005273100000000, 0.0015298800000000, -0.0000385500000000 ] - [ -0.0005122200000000, -0.0005549400000000, 0.0005338600000000 ] - [ -0.0005122200000000, 0.0005549400000000, 0.0005338600000000 ] - [ 0.0189585500000000, 0.0000000000000000, -0.0142932300000000 ] - [ 0.0001853500000000, 0.0000000000000000, -0.0001294100000000 ] - [ 0.0004251300000000, 0.0000000000000000, 0.0021074900000000 ] - [ 0.0001731500000000, 0.0000000000000000, -0.0000784900000000 ] - [ 0.0008425500000000, 0.0039098100000000, 0.0015855300000000 ] - [ 0.0004141300000000, -0.0001979000000000, 0.0001733700000000 ] - [ 0.0002517000000000, 0.0015816800000000, 0.0004533100000000 ] - [ 0.0003885600000000, 0.0001747000000000, 0.0001790800000000 ] - [ 0.0003270900000000, -0.0013528600000000, -0.0008228800000000 ] - [ 0.0004892800000000, 0.0010531700000000, -0.0004372900000000 ] - [ 0.0008487400000000, -0.0022048000000000, 0.0024496800000000 ] - [ 0.0005285600000000, 0.0011069600000000, -0.0002846500000000 ] - [ 0.0073040900000000, 0.0000000000000000, -0.0012306100000000 ] - [ 0.0010181100000000, 0.0000000000000000, -0.0003537100000000 ] - [ 0.0114127600000000, 0.0000000000000000, -0.0023963700000000 ] - [ 0.0010019800000000, 0.0000000000000000, -0.0003355500000000 ] - [ 0.0000321800000000, 0.0001661100000000, -0.0001645700000000 ] - [ 0.0036081900000000, 0.0004814300000000, -0.0009676200000000 ] - [ -0.0000321300000000, 0.0001499400000000, -0.0001105500000000 ] - [ 0.0006525500000000, 0.0001185600000000, -0.0003623100000000 ] - [ 0.0036081900000000, -0.0004814300000000, -0.0009676200000000 ] - [ 0.0000321800000000, -0.0001661100000000, -0.0001645700000000 ] - [ 0.0006525500000000, -0.0001185600000000, -0.0003623100000000 ] - [ -0.0000321300000000, -0.0001499400000000, -0.0001105500000000 ] - [ -0.0055751200000000, -0.0001613400000000, -0.0012291000000000 ] - [ -0.0005092600000000, -0.0000269800000000, -0.0000574400000000 ] - [ -0.0009163900000000, 0.0000365400000000, 0.0001461600000000 ] - [ -0.0003830300000000, -0.0001046800000000, 0.0000732600000000 ] - [ 0.0037018000000000, 0.0010034300000000, 0.0011119400000000 ] - [ 0.0003791700000000, -0.0001025100000000, -0.0000415500000000 ] - [ 0.0012988400000000, -0.0000157900000000, 0.0004461900000000 ] - [ 0.0003573700000000, -0.0001214900000000, -0.0000300000000000 ] - [ -0.0039992200000000, -0.0012425400000000, 0.0011704400000000 ] - [ 0.0000712900000000, -0.0000726000000000, 0.0000968100000000 ] - [ -0.0020628700000000, -0.0004692400000000, 0.0009577900000000 ] - [ 0.0000766600000000, -0.0001363400000000, 0.0001171200000000 ] - [ -0.0005092600000000, 0.0000269800000000, -0.0000574400000000 ] - [ -0.0055751200000000, 0.0001613400000000, -0.0012291000000000 ] - [ -0.0003830300000000, 0.0001046800000000, 0.0000732600000000 ] - [ -0.0009163900000000, -0.0000365400000000, 0.0001461600000000 ] - [ 0.0037018000000000, -0.0010034300000000, 0.0011119400000000 ] - [ 0.0003791700000000, 0.0001025100000000, -0.0000415500000000 ] - [ 0.0012988400000000, 0.0000157900000000, 0.0004461900000000 ] - [ 0.0003573700000000, 0.0001214900000000, -0.0000300000000000 ] - [ -0.0039992200000000, 0.0012425400000000, 0.0011704400000000 ] - [ 0.0000712900000000, 0.0000726000000000, 0.0000968100000000 ] - [ -0.0020628700000000, 0.0004692400000000, 0.0009577900000000 ] - [ 0.0000766600000000, 0.0001363400000000, 0.0001171200000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0289825400000000, 0.0092630200000000, -0.0065952000000000 ] - [ -0.0003147900000000, 0.0002234900000000, 0.0001362100000000 ] - [ -0.0027417100000000, -0.0010912600000000, 0.0005219100000000 ] - [ -0.0001947200000000, 0.0001166800000000, 0.0002741600000000 ] - [ -0.0008649100000000, -0.0004324800000000, 0.0004644900000000 ] - [ -0.0067454900000000, 0.0058561700000000, 0.0019570900000000 ] - [ -0.0008123500000000, -0.0000781200000000, 0.0003986900000000 ] - [ -0.0027411300000000, 0.0001609600000000, 0.0003330700000000 ] - [ 0.0054057300000000, 0.0041831200000000, 0.0009937600000000 ] - [ 0.0007098600000000, -0.0003590900000000, -0.0001974600000000 ] - [ 0.0019936100000000, 0.0011978300000000, 0.0002192300000000 ] - [ 0.0005201200000000, -0.0002291000000000, -0.0000755700000000 ] - [ 0.0007098600000000, 0.0003590900000000, -0.0001974600000000 ] - [ 0.0054057300000000, -0.0041831200000000, 0.0009937600000000 ] - [ 0.0005201200000000, 0.0002291000000000, -0.0000755700000000 ] - [ 0.0019936100000000, -0.0011978300000000, 0.0002192300000000 ] - [ 0.0061814400000000, -0.0065437700000000, -0.0056150800000000 ] - [ 0.0004367400000000, 0.0001809700000000, -0.0003490400000000 ] - [ 0.0076378300000000, 0.0005055700000000, 0.0058703600000000 ] - [ 0.0004669400000000, 0.0002331600000000, -0.0003503700000000 ] - [ -0.0067454900000000, -0.0058561700000000, 0.0019570900000000 ] - [ -0.0008649100000000, 0.0004324800000000, 0.0004644900000000 ] - [ -0.0027411300000000, -0.0001609600000000, 0.0003330700000000 ] - [ -0.0008123500000000, 0.0000781200000000, 0.0003986900000000 ] - [ 0.0061814400000000, 0.0065437700000000, -0.0056150800000000 ] - [ 0.0004367400000000, -0.0001809700000000, -0.0003490400000000 ] - [ 0.0076378300000000, -0.0005055700000000, 0.0058703600000000 ] - [ 0.0004669400000000, -0.0002331600000000, -0.0003503700000000 ] - [ -0.0289825400000000, -0.0092630200000000, -0.0065952000000000 ] - [ -0.0003147900000000, -0.0002234900000000, 0.0001362100000000 ] - [ -0.0027417100000000, 0.0010912600000000, 0.0005219100000000 ] - [ -0.0001947200000000, -0.0001166800000000, 0.0002741600000000 ] - [ -0.1720645100000000, 0.0000000000000000, -0.0240098200000000 ] - [ -0.0005172000000000, 0.0000000000000000, -0.0004672600000000 ] - [ -0.0029934400000000, 0.0000000000000000, -0.0002210600000000 ] - [ -0.0004927900000000, 0.0000000000000000, -0.0003272000000000 ] - [ 0.0014649700000000, -0.0018455300000000, 0.0000165400000000 ] - [ 0.0014649700000000, 0.0018455300000000, 0.0000165400000000 ] - [ 0.0012776700000000, -0.0016567500000000, 0.0011969500000000 ] - [ 0.0012776700000000, 0.0016567500000000, 0.0011969500000000 ] - [ -0.0005953300000000, 0.0021102600000000, 0.0006610500000000 ] - [ -0.0005953300000000, -0.0021102600000000, 0.0006610500000000 ] - [ -0.0007094900000000, 0.0012146400000000, -0.0007822900000000 ] - [ -0.0007094900000000, -0.0012146400000000, -0.0007822900000000 ] - [ 0.0107941900000000, 0.0000000000000000, -0.0100531400000000 ] - [ -0.0001083300000000, 0.0000000000000000, 0.0002324700000000 ] - [ 0.0077818000000000, 0.0000000000000000, 0.0116034800000000 ] - [ -0.0001161000000000, 0.0000000000000000, 0.0003692300000000 ] - [ -0.0116334800000000, -0.0089814400000000, -0.0111403900000000 ] - [ -0.0004320500000000, 0.0007331200000000, 0.0003390600000000 ] - [ 0.0002724800000000, -0.0003062800000000, 0.0014711300000000 ] - [ -0.0004160200000000, 0.0006401700000000, 0.0003124600000000 ] - [ 0.3053707900000000, 0.0000000000000000, 0.0672520800000000 ] - [ 0.0010258800000000, 0.0000000000000000, 0.0003674600000000 ] - [ 0.0031354400000000, 0.0000000000000000, 0.0003593900000000 ] - [ 0.0009890700000000, 0.0000000000000000, 0.0003226000000000 ] - [ 0.0004182100000000, 0.0000039800000000, -0.0000969800000000 ] - [ 0.0005950700000000, -0.0024182200000000, 0.0002944200000000 ] - [ 0.0003767400000000, 0.0000560600000000, -0.0002520500000000 ] - [ 0.0000609200000000, -0.0032875800000000, -0.0030136000000000 ] - [ -0.0297789800000000, 0.0000000000000000, -0.0324979400000000 ] - [ 0.0001745200000000, 0.0000000000000000, 0.0000927600000000 ] - [ 0.0006542700000000, 0.0000000000000000, 0.0024257100000000 ] - [ 0.0001790800000000, 0.0000000000000000, 0.0001178700000000 ] - [ -0.0020165000000000, 0.0000928300000000, -0.0004277800000000 ] - [ -0.0020165000000000, -0.0000928300000000, -0.0004277800000000 ] - [ -0.0017797300000000, 0.0001630800000000, -0.0006234100000000 ] - [ -0.0017797300000000, -0.0001630800000000, -0.0006234100000000 ] - [ -0.0116334800000000, 0.0089814400000000, -0.0111403900000000 ] - [ -0.0004320500000000, -0.0007331200000000, 0.0003390600000000 ] - [ 0.0002724800000000, 0.0003062800000000, 0.0014711300000000 ] - [ -0.0004160200000000, -0.0006401700000000, 0.0003124600000000 ] - [ -0.0151850000000000, 0.0105448200000000, 0.0045368800000000 ] - [ -0.0004806100000000, 0.0003335900000000, -0.0001695600000000 ] - [ -0.0012385500000000, 0.0025581300000000, -0.0029052200000000 ] - [ -0.0004814200000000, 0.0004101700000000, -0.0002566600000000 ] - [ 0.0001766100000000, -0.0004135800000000, 0.0000172900000000 ] - [ 0.0001766100000000, 0.0004135800000000, 0.0000172900000000 ] - [ 0.0001709200000000, 0.0000077000000000, 0.0001774600000000 ] - [ 0.0001709200000000, -0.0000077000000000, 0.0001774600000000 ] - [ -0.0151850000000000, -0.0105448200000000, 0.0045368800000000 ] - [ -0.0004806100000000, -0.0003335900000000, -0.0001695600000000 ] - [ -0.0012385500000000, -0.0025581300000000, -0.0029052200000000 ] - [ -0.0004814200000000, -0.0004101700000000, -0.0002566600000000 ] - [ -0.0003682500000000, -0.0013279300000000, 0.0001449400000000 ] - [ -0.0003682500000000, 0.0013279300000000, 0.0001449400000000 ] - [ -0.0004719100000000, -0.0006821400000000, -0.0005731800000000 ] - [ -0.0004719100000000, 0.0006821400000000, -0.0005731800000000 ] - [ 0.0004853100000000, -0.0012617900000000, 0.0003684400000000 ] - [ 0.0000364200000000, 0.0028599700000000, -0.0010435800000000 ] - [ 0.0005144300000000, -0.0008784500000000, 0.0003574000000000 ] - [ 0.0006475100000000, 0.0005277500000000, 0.0000834300000000 ] - [ 0.0002585700000000, 0.0015385700000000, 0.0002184100000000 ] - [ 0.0002585700000000, -0.0015385700000000, 0.0002184100000000 ] - [ 0.0002329700000000, 0.0005589300000000, -0.0003583200000000 ] - [ 0.0002329700000000, -0.0005589300000000, -0.0003583200000000 ] - [ -0.0190594900000000, 0.0000000000000000, 0.0144147600000000 ] - [ 0.0001012500000000, 0.0000000000000000, -0.0000534700000000 ] - [ -0.0001328500000000, 0.0000000000000000, -0.0023171300000000 ] - [ 0.0001122900000000, 0.0000000000000000, -0.0001028200000000 ] - [ 0.0000364200000000, -0.0028599700000000, -0.0010435800000000 ] - [ 0.0004853100000000, 0.0012617900000000, 0.0003684400000000 ] - [ 0.0006475100000000, -0.0005277500000000, 0.0000834300000000 ] - [ 0.0005144300000000, 0.0008784500000000, 0.0003574000000000 ] - [ 0.0005950700000000, 0.0024182200000000, 0.0002944200000000 ] - [ 0.0004182100000000, -0.0000039800000000, -0.0000969800000000 ] - [ 0.0000609200000000, 0.0032875800000000, -0.0030136000000000 ] - [ 0.0003767400000000, -0.0000560600000000, -0.0002520500000000 ] - [ -0.0056541000000000, 0.0000000000000000, 0.0006141300000000 ] - [ 0.0006577700000000, 0.0000000000000000, -0.0002597200000000 ] - [ -0.0097409600000000, 0.0000000000000000, 0.0018076500000000 ] - [ 0.0006766300000000, 0.0000000000000000, -0.0002784600000000 ] - [ -0.0004747000000000, 0.0000614000000000, 0.0000229000000000 ] - [ -0.0040631000000000, -0.0002667700000000, 0.0008250700000000 ] - [ -0.0004100200000000, 0.0000770900000000, -0.0000321800000000 ] - [ -0.0010972000000000, 0.0001035200000000, 0.0002225500000000 ] - [ -0.0040631000000000, 0.0002667700000000, 0.0008250700000000 ] - [ -0.0004747000000000, -0.0000614000000000, 0.0000229000000000 ] - [ -0.0010972000000000, -0.0001035200000000, 0.0002225500000000 ] - [ -0.0004100200000000, -0.0000770900000000, -0.0000321800000000 ] - [ 0.0051918200000000, -0.0002533600000000, 0.0014359100000000 ] - [ 0.0000689900000000, -0.0001985000000000, 0.0002008000000000 ] - [ 0.0004752800000000, -0.0002647200000000, -0.0000155400000000 ] - [ -0.0000583000000000, -0.0001211700000000, 0.0000678800000000 ] - [ -0.0032756700000000, -0.0012417000000000, -0.0012563500000000 ] - [ 0.0000617600000000, -0.0001240500000000, -0.0001006400000000 ] - [ -0.0008631000000000, -0.0002149000000000, -0.0005937700000000 ] - [ 0.0000836200000000, -0.0001046400000000, -0.0001122700000000 ] - [ 0.0044770500000000, 0.0011342300000000, -0.0011709100000000 ] - [ 0.0003699400000000, -0.0001566300000000, 0.0000461400000000 ] - [ 0.0025164400000000, 0.0002508200000000, -0.0008003900000000 ] - [ 0.0003649800000000, -0.0000911600000000, 0.0000259400000000 ] - [ 0.0000689900000000, 0.0001985000000000, 0.0002008000000000 ] - [ 0.0051918200000000, 0.0002533600000000, 0.0014359100000000 ] - [ -0.0000583000000000, 0.0001211700000000, 0.0000678800000000 ] - [ 0.0004752800000000, 0.0002647200000000, -0.0000155400000000 ] - [ -0.0032756700000000, 0.0012417000000000, -0.0012563500000000 ] - [ 0.0000617600000000, 0.0001240500000000, -0.0001006400000000 ] - [ -0.0008631000000000, 0.0002149000000000, -0.0005937700000000 ] - [ 0.0000836200000000, 0.0001046400000000, -0.0001122700000000 ] - [ 0.0044770500000000, -0.0011342300000000, -0.0011709100000000 ] - [ 0.0003699400000000, 0.0001566300000000, 0.0000461400000000 ] - [ 0.0025164400000000, -0.0002508200000000, -0.0008003900000000 ] - [ 0.0003649800000000, 0.0000911600000000, 0.0000259400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0082654600000000, 0.0424490700000000, -0.0084453000000000 ] - [ -0.0000591200000000, -0.0024501600000000, 0.0003424300000000 ] - [ 0.0016759500000000, 0.0032544100000000, -0.0012186900000000 ] - [ -0.0000223900000000, -0.0020504100000000, 0.0005145800000000 ] - [ 0.0002712200000000, -0.0028586900000000, 0.0006804500000000 ] - [ -0.0044795500000000, -0.0041953300000000, -0.0076360200000000 ] - [ 0.0003660900000000, -0.0020642000000000, -0.0003374700000000 ] - [ -0.0036266800000000, -0.0018433500000000, 0.0037484800000000 ] - [ -0.0016478600000000, -0.0008146100000000, -0.0007767400000000 ] - [ 0.0000755800000000, -0.0021298600000000, -0.0004336300000000 ] - [ -0.0002673200000000, 0.0010497200000000, -0.0000489700000000 ] - [ 0.0000303200000000, -0.0015691800000000, -0.0004402300000000 ] - [ -0.0002657800000000, -0.0020922800000000, -0.0001204200000000 ] - [ 0.0014386700000000, -0.0007891000000000, 0.0002279400000000 ] - [ -0.0002207300000000, -0.0015281000000000, -0.0001158400000000 ] - [ 0.0000744800000000, 0.0010791700000000, -0.0005063300000000 ] - [ 0.0008042800000000, 0.0033889800000000, -0.0010870000000000 ] - [ -0.0000421200000000, -0.0020141700000000, 0.0000024000000000 ] - [ 0.0028176300000000, 0.0037340400000000, 0.0036452000000000 ] - [ -0.0000106600000000, -0.0019967100000000, -0.0002630400000000 ] - [ 0.0043667300000000, -0.0041995800000000, 0.0082388300000000 ] - [ -0.0004513700000000, -0.0028926400000000, -0.0001223400000000 ] - [ 0.0034611200000000, -0.0018821300000000, -0.0032076200000000 ] - [ -0.0005478100000000, -0.0021024000000000, 0.0008893100000000 ] - [ -0.0006315900000000, 0.0032908600000000, 0.0005610600000000 ] - [ 0.0002281400000000, -0.0020510700000000, -0.0005576600000000 ] - [ -0.0026596500000000, 0.0036948000000000, -0.0042353200000000 ] - [ 0.0001970300000000, -0.0020340800000000, -0.0002911900000000 ] - [ 0.0102144900000000, 0.0443729200000000, 0.0101108300000000 ] - [ 0.0002446300000000, -0.0024100500000000, 0.0002129600000000 ] - [ -0.0014898500000000, 0.0032998600000000, 0.0017715700000000 ] - [ 0.0002088800000000, -0.0020109000000000, 0.0000392200000000 ] - [ 0.0002205400000000, 0.0352066200000000, -0.0002271100000000 ] - [ -0.0003048400000000, -0.0024190300000000, -0.0003489700000000 ] - [ -0.0002984600000000, 0.0042711100000000, -0.0003499000000000 ] - [ -0.0003051900000000, -0.0021024300000000, -0.0003494500000000 ] - [ 0.0016489000000000, -0.0020431200000000, -0.0008633700000000 ] - [ -0.0010291800000000, -0.0020503200000000, 0.0015593900000000 ] - [ 0.0009146300000000, -0.0012617400000000, 0.0008301700000000 ] - [ -0.0003039900000000, -0.0012751400000000, -0.0001366900000000 ] - [ -0.0010352900000000, -0.0027280100000000, -0.0018741800000000 ] - [ 0.0016413300000000, -0.0027196200000000, 0.0011628400000000 ] - [ -0.0012236400000000, -0.0014521400000000, 0.0013456800000000 ] - [ 0.0018266900000000, -0.0014533800000000, -0.0020358900000000 ] - [ -0.0003107600000000, 0.0112106500000000, 0.0003579700000000 ] - [ -0.0003068500000000, -0.0022365800000000, 0.0003505900000000 ] - [ -0.0003157600000000, 0.0029238800000000, 0.0003597700000000 ] - [ -0.0003060300000000, -0.0020378400000000, 0.0003481000000000 ] - [ 0.0112921300000000, 0.0000153900000000, 0.0074677700000000 ] - [ -0.0005810100000000, 0.0020742100000000, 0.0005673500000000 ] - [ 0.0004793200000000, -0.0016454100000000, -0.0007185500000000 ] - [ -0.0005347300000000, 0.0018270100000000, 0.0006505600000000 ] - [ -0.0015165800000000, -0.1707590400000000, -0.0009003900000000 ] - [ 0.0008372800000000, 0.0012767300000000, 0.0003062600000000 ] - [ 0.0008384800000000, -0.0024548600000000, 0.0003077400000000 ] - [ 0.0008380200000000, 0.0010700600000000, 0.0003060100000000 ] - [ 0.0002582800000000, 0.0008235500000000, 0.0003039400000000 ] - [ 0.0017766900000000, -0.0004534400000000, -0.0011503400000000 ] - [ 0.0001623800000000, 0.0006714500000000, -0.0002518900000000 ] - [ 0.0010409400000000, 0.0003481400000000, 0.0014135600000000 ] - [ 0.0001096500000000, -0.0077850800000000, 0.0000737300000000 ] - [ 0.0001408200000000, 0.0012217600000000, 0.0000869900000000 ] - [ 0.0001394600000000, -0.0029089600000000, 0.0000865800000000 ] - [ 0.0001470200000000, 0.0011322300000000, 0.0000982800000000 ] - [ -0.0009231900000000, 0.0006458400000000, -0.0001944300000000 ] - [ -0.0007519800000000, 0.0006501700000000, -0.0004190600000000 ] - [ -0.0009967100000000, 0.0003345800000000, -0.0004227900000000 ] - [ -0.0006774900000000, 0.0003387700000000, -0.0001882200000000 ] - [ -0.0122199100000000, -0.0011018900000000, -0.0069370100000000 ] - [ -0.0003244800000000, 0.0010180800000000, -0.0000317300000000 ] - [ -0.0013952100000000, -0.0027068100000000, 0.0012489800000000 ] - [ -0.0003709400000000, 0.0007721900000000, -0.0001146300000000 ] - [ -0.0092972700000000, -0.0002943900000000, 0.0028198700000000 ] - [ -0.0004403000000000, 0.0019758200000000, -0.0006666500000000 ] - [ -0.0007304200000000, -0.0012200000000000, 0.0000679000000000 ] - [ -0.0004654500000000, 0.0017545300000000, -0.0005785600000000 ] - [ -0.0008514600000000, 0.0017939100000000, 0.0009942900000000 ] - [ -0.0008231500000000, 0.0017893900000000, -0.0003775300000000 ] - [ -0.0004354000000000, 0.0017950100000000, -0.0011465500000000 ] - [ -0.0012441500000000, 0.0017886100000000, 0.0017472300000000 ] - [ 0.0084449200000000, -0.0013430100000000, -0.0033746700000000 ] - [ -0.0004584800000000, 0.0009038900000000, 0.0001198100000000 ] - [ -0.0001649500000000, -0.0022911900000000, -0.0006110200000000 ] - [ -0.0004420200000000, 0.0007081200000000, 0.0000482500000000 ] - [ 0.0002934000000000, 0.0010656400000000, -0.0004806400000000 ] - [ -0.0005726100000000, 0.0010664500000000, 0.0002973800000000 ] - [ 0.0002637300000000, 0.0004472400000000, 0.0004243800000000 ] - [ -0.0005490100000000, 0.0004481600000000, -0.0006080400000000 ] - [ 0.0005878500000000, 0.0008750900000000, 0.0000347800000000 ] - [ -0.0018678800000000, 0.0008632600000000, -0.0008070900000000 ] - [ 0.0006592600000000, 0.0005601000000000, -0.0002630900000000 ] - [ -0.0001415000000000, -0.0009127300000000, 0.0010585000000000 ] - [ -0.0014680600000000, 0.0021293500000000, 0.0000510000000000 ] - [ 0.0011674400000000, 0.0021304200000000, 0.0001288600000000 ] - [ -0.0004032000000000, 0.0005443800000000, 0.0002453200000000 ] - [ 0.0001131400000000, 0.0005485900000000, -0.0000592800000000 ] - [ 0.0001970800000000, -0.0076604700000000, -0.0001297800000000 ] - [ 0.0001436100000000, 0.0011984200000000, -0.0000920600000000 ] - [ 0.0001421000000000, -0.0027861600000000, -0.0000834200000000 ] - [ 0.0001433000000000, 0.0011335000000000, -0.0000912700000000 ] - [ 0.0027899300000000, 0.0019325400000000, 0.0013519900000000 ] - [ 0.0003169800000000, 0.0019344300000000, 0.0005041400000000 ] - [ 0.0010488100000000, 0.0001376200000000, -0.0005254100000000 ] - [ 0.0002474100000000, 0.0016155200000000, 0.0007969600000000 ] - [ -0.0008820300000000, 0.0005903500000000, 0.0006153400000000 ] - [ 0.0006451100000000, 0.0018812300000000, -0.0008392200000000 ] - [ -0.0001372200000000, 0.0013873200000000, -0.0019365700000000 ] - [ 0.0007415100000000, 0.0017306600000000, -0.0002857900000000 ] - [ 0.0008532600000000, -0.0036932100000000, -0.0003084100000000 ] - [ 0.0008301300000000, 0.0010639300000000, -0.0003054800000000 ] - [ 0.0008498200000000, -0.0013594600000000, -0.0003160100000000 ] - [ 0.0008437300000000, 0.0009847600000000, -0.0003071100000000 ] - [ -0.0001019500000000, 0.0007976500000000, -0.0002535400000000 ] - [ 0.0000930500000000, 0.0002258800000000, 0.0004023000000000 ] - [ -0.0001776700000000, 0.0006408700000000, -0.0000791900000000 ] - [ -0.0001037400000000, -0.0003509000000000, -0.0003234300000000 ] - [ -0.0005223600000000, 0.0000011600000000, -0.0005487400000000 ] - [ -0.0003372500000000, 0.0005795400000000, 0.0001074900000000 ] - [ -0.0003342100000000, -0.0005739000000000, 0.0001762800000000 ] - [ -0.0002619600000000, 0.0004231800000000, -0.0000661700000000 ] - [ -0.0017653700000000, 0.0236857700000000, -0.0060804500000000 ] - [ -0.0004073600000000, 0.0009035400000000, -0.0001020100000000 ] - [ -0.0000725000000000, -0.0004198200000000, 0.0008526400000000 ] - [ -0.0003161100000000, 0.0005731100000000, -0.0001027700000000 ] - [ -0.0004173400000000, -0.0010230300000000, -0.0009789600000000 ] - [ 0.0003428300000000, 0.0005549700000000, 0.0000725900000000 ] - [ 0.0002143400000000, -0.0007702300000000, -0.0000086400000000 ] - [ 0.0003014100000000, 0.0004487900000000, -0.0000032500000000 ] - [ 0.0013574200000000, 0.0067861500000000, -0.0119438100000000 ] - [ 0.0003268600000000, 0.0006860100000000, -0.0000216600000000 ] - [ -0.0007525300000000, -0.0005846500000000, 0.0034365400000000 ] - [ 0.0003749600000000, 0.0007018500000000, -0.0001662300000000 ] - [ -0.0000343500000000, 0.0011240800000000, 0.0002467800000000 ] - [ 0.0012960700000000, 0.0233315800000000, 0.0061112900000000 ] - [ -0.0001248500000000, 0.0007916200000000, 0.0002486400000000 ] - [ -0.0003684700000000, -0.0002003500000000, -0.0007009100000000 ] - [ 0.0008702700000000, -0.0008172400000000, 0.0008371100000000 ] - [ 0.0000985500000000, 0.0007735900000000, -0.0002182200000000 ] - [ 0.0002289600000000, -0.0005549000000000, -0.0001345400000000 ] - [ 0.0001394400000000, 0.0006677800000000, -0.0001423000000000 ] - [ -0.0009258600000000, 0.0070586200000000, 0.0122357800000000 ] - [ 0.0001119600000000, 0.0009036800000000, 0.0001678900000000 ] - [ 0.0011872700000000, -0.0003740500000000, -0.0033029700000000 ] - [ 0.0000648900000000, 0.0009195800000000, 0.0003109800000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0085685000000000, -0.0093577400000000, 0.0226012200000000 ] - [ 0.0002301900000000, -0.0001342200000000, 0.0005744400000000 ] - [ 0.0014130700000000, -0.0006051100000000, -0.0044444300000000 ] - [ 0.0000963100000000, 0.0000032000000000, 0.0000514500000000 ] - [ -0.0000376200000000, 0.0005419500000000, 0.0003056300000000 ] - [ 0.0004990300000000, -0.0053725200000000, -0.0004857100000000 ] - [ 0.0003349600000000, -0.0004090500000000, 0.0000077900000000 ] - [ 0.0032575900000000, 0.0036558600000000, -0.0022676400000000 ] - [ -0.0003907100000000, 0.0006843000000000, 0.0020360400000000 ] - [ -0.0001936000000000, -0.0001105800000000, 0.0001480500000000 ] - [ -0.0007704900000000, -0.0009265600000000, -0.0017838900000000 ] - [ -0.0002839700000000, 0.0001344700000000, -0.0006816900000000 ] - [ -0.0001936000000000, 0.0001105800000000, 0.0001480500000000 ] - [ -0.0003907100000000, -0.0006843000000000, 0.0020360400000000 ] - [ -0.0002839700000000, -0.0001344700000000, -0.0006816900000000 ] - [ -0.0007704900000000, 0.0009265600000000, -0.0017838900000000 ] - [ 0.0001611200000000, -0.0025423800000000, 0.0000120400000000 ] - [ 0.0000675500000000, 0.0000973000000000, -0.0002601100000000 ] - [ -0.0024854500000000, 0.0001364400000000, -0.0042303800000000 ] - [ -0.0000089500000000, -0.0001438700000000, -0.0002884700000000 ] - [ 0.0004990300000000, 0.0053725200000000, -0.0004857100000000 ] - [ -0.0000376200000000, -0.0005419500000000, 0.0003056300000000 ] - [ 0.0032575900000000, -0.0036558600000000, -0.0022676400000000 ] - [ 0.0003349600000000, 0.0004090500000000, 0.0000077900000000 ] - [ 0.0001611200000000, 0.0025423800000000, 0.0000120400000000 ] - [ 0.0000675500000000, -0.0000973000000000, -0.0002601100000000 ] - [ -0.0024854500000000, -0.0001364400000000, -0.0042303800000000 ] - [ -0.0000089500000000, 0.0001438700000000, -0.0002884700000000 ] - [ 0.0085685000000000, 0.0093577400000000, 0.0226012200000000 ] - [ 0.0002301900000000, 0.0001342200000000, 0.0005744400000000 ] - [ 0.0014130700000000, 0.0006051100000000, -0.0044444300000000 ] - [ 0.0000963100000000, -0.0000032000000000, 0.0000514500000000 ] - [ 0.0207486000000000, 0.0000000000000000, 0.0229582500000000 ] - [ -0.0002586200000000, 0.0000000000000000, -0.0001315500000000 ] - [ 0.0002780500000000, 0.0000000000000000, -0.0047547000000000 ] - [ -0.0002534900000000, 0.0000000000000000, -0.0005311500000000 ] - [ 0.0000564200000000, -0.0001849200000000, 0.0019247200000000 ] - [ 0.0000564200000000, 0.0001849200000000, 0.0019247200000000 ] - [ 0.0000705600000000, 0.0008639400000000, -0.0008783800000000 ] - [ 0.0000705600000000, -0.0008639400000000, -0.0008783800000000 ] - [ -0.0002906900000000, -0.0015258800000000, -0.0003777900000000 ] - [ -0.0002906900000000, 0.0015258800000000, -0.0003777900000000 ] - [ 0.0008791800000000, 0.0005523500000000, -0.0007134300000000 ] - [ 0.0008791800000000, -0.0005523500000000, -0.0007134300000000 ] - [ 0.0029238900000000, 0.0000000000000000, 0.0005626700000000 ] - [ -0.0003552700000000, 0.0000000000000000, 0.0003952900000000 ] - [ -0.0030867100000000, 0.0000000000000000, -0.0078472100000000 ] - [ -0.0003547500000000, 0.0000000000000000, 0.0003039800000000 ] - [ 0.0076016000000000, 0.0052475100000000, 0.0031954700000000 ] - [ -0.0004503200000000, 0.0003954600000000, 0.0001918600000000 ] - [ -0.0009032800000000, 0.0005252600000000, 0.0015809100000000 ] - [ -0.0004705800000000, 0.0005820200000000, 0.0003329300000000 ] - [ -0.0662765500000000, 0.0000000000000000, -0.0884540900000000 ] - [ 0.0007785700000000, 0.0000000000000000, 0.0002152800000000 ] - [ 0.0007907800000000, 0.0000000000000000, 0.0023538000000000 ] - [ 0.0008111200000000, 0.0000000000000000, 0.0003700000000000 ] - [ 0.0003649000000000, -0.0003995800000000, -0.0004397400000000 ] - [ -0.0002091900000000, -0.0014078400000000, -0.0012202000000000 ] - [ 0.0005324600000000, -0.0008245500000000, -0.0001432000000000 ] - [ 0.0008212100000000, 0.0008961300000000, 0.0014079900000000 ] - [ 0.0239515500000000, 0.0000000000000000, 0.0157121200000000 ] - [ 0.0001450700000000, 0.0000000000000000, 0.0000576900000000 ] - [ -0.0004996400000000, 0.0000000000000000, 0.0020026500000000 ] - [ 0.0001354700000000, 0.0000000000000000, 0.0001181200000000 ] - [ -0.0007201000000000, 0.0001111900000000, -0.0007278400000000 ] - [ -0.0007201000000000, -0.0001111900000000, -0.0007278400000000 ] - [ -0.0005242500000000, -0.0001168100000000, 0.0001050400000000 ] - [ -0.0005242500000000, 0.0001168100000000, 0.0001050400000000 ] - [ 0.0076016000000000, -0.0052475100000000, 0.0031954700000000 ] - [ -0.0004503200000000, -0.0003954600000000, 0.0001918600000000 ] - [ -0.0009032800000000, -0.0005252600000000, 0.0015809100000000 ] - [ -0.0004705800000000, -0.0005820200000000, 0.0003329300000000 ] - [ -0.0038956400000000, 0.0027247900000000, -0.0025784200000000 ] - [ -0.0004352500000000, 0.0005364800000000, -0.0003829000000000 ] - [ -0.0004127000000000, -0.0007102500000000, 0.0023194800000000 ] - [ -0.0004482400000000, 0.0005654800000000, -0.0001838500000000 ] - [ -0.0009665800000000, 0.0014505200000000, 0.0003989400000000 ] - [ -0.0009665800000000, -0.0014505200000000, 0.0003989400000000 ] - [ -0.0011271900000000, -0.0006845600000000, 0.0004046200000000 ] - [ -0.0011271900000000, 0.0006845600000000, 0.0004046200000000 ] - [ -0.0038956400000000, -0.0027247900000000, -0.0025784200000000 ] - [ -0.0004352500000000, -0.0005364800000000, -0.0003829000000000 ] - [ -0.0004127000000000, 0.0007102500000000, 0.0023194800000000 ] - [ -0.0004482400000000, -0.0005654800000000, -0.0001838500000000 ] - [ -0.0001958800000000, -0.0002734600000000, -0.0003907500000000 ] - [ -0.0001958800000000, 0.0002734600000000, -0.0003907500000000 ] - [ 0.0000988000000000, 0.0003981300000000, 0.0003098700000000 ] - [ 0.0000988000000000, -0.0003981300000000, 0.0003098700000000 ] - [ 0.0005600600000000, -0.0001452600000000, -0.0000102200000000 ] - [ 0.0013947700000000, -0.0019596300000000, -0.0007617900000000 ] - [ 0.0003673100000000, -0.0006287800000000, 0.0004772000000000 ] - [ 0.0000049900000000, -0.0005054700000000, 0.0012479700000000 ] - [ 0.0000557000000000, -0.0009089200000000, -0.0004531300000000 ] - [ 0.0000557000000000, 0.0009089200000000, -0.0004531300000000 ] - [ -0.0005057900000000, 0.0001292900000000, 0.0007640300000000 ] - [ -0.0005057900000000, -0.0001292900000000, 0.0007640300000000 ] - [ -0.0057637400000000, 0.0000000000000000, -0.0019970500000000 ] - [ 0.0001684100000000, 0.0000000000000000, -0.0001742600000000 ] - [ -0.0000473000000000, 0.0000000000000000, 0.0023588000000000 ] - [ 0.0001326400000000, 0.0000000000000000, -0.0000256300000000 ] - [ 0.0013947700000000, 0.0019596300000000, -0.0007617900000000 ] - [ 0.0005600600000000, 0.0001452600000000, -0.0000102200000000 ] - [ 0.0000049900000000, 0.0005054700000000, 0.0012479700000000 ] - [ 0.0003673100000000, 0.0006287800000000, 0.0004772000000000 ] - [ -0.0002091900000000, 0.0014078400000000, -0.0012202000000000 ] - [ 0.0003649000000000, 0.0003995800000000, -0.0004397400000000 ] - [ 0.0008212100000000, -0.0008961300000000, 0.0014079900000000 ] - [ 0.0005324600000000, 0.0008245500000000, -0.0001432000000000 ] - [ 0.0017582200000000, 0.0000000000000000, 0.0000028000000000 ] - [ 0.0008853700000000, 0.0000000000000000, -0.0003165800000000 ] - [ 0.0029434900000000, 0.0000000000000000, 0.0009239700000000 ] - [ 0.0008675200000000, 0.0000000000000000, -0.0003101000000000 ] - [ -0.0001867800000000, 0.0000627900000000, -0.0001197000000000 ] - [ 0.0007431300000000, 0.0008166700000000, -0.0001694300000000 ] - [ -0.0001730600000000, 0.0001562700000000, -0.0000451500000000 ] - [ -0.0001911300000000, -0.0003170000000000, 0.0001406900000000 ] - [ 0.0007431300000000, -0.0008166700000000, -0.0001694300000000 ] - [ -0.0001867800000000, -0.0000627900000000, -0.0001197000000000 ] - [ -0.0001911300000000, 0.0003170000000000, 0.0001406900000000 ] - [ -0.0001730600000000, -0.0001562700000000, -0.0000451500000000 ] - [ -0.0010996700000000, -0.0039220700000000, -0.0032749300000000 ] - [ -0.0003572000000000, 0.0000204500000000, -0.0001278000000000 ] - [ -0.0000814500000000, -0.0000065500000000, 0.0018630300000000 ] - [ -0.0001964500000000, -0.0002097400000000, 0.0002599300000000 ] - [ -0.0000746300000000, -0.0007425800000000, -0.0012868000000000 ] - [ 0.0002406300000000, -0.0000943200000000, -0.0001226300000000 ] - [ 0.0007125400000000, 0.0000447900000000, 0.0007907500000000 ] - [ 0.0002638700000000, -0.0001271300000000, -0.0000101000000000 ] - [ -0.0014548300000000, -0.0113890100000000, 0.0103390400000000 ] - [ 0.0002130600000000, 0.0000668000000000, 0.0000031200000000 ] - [ -0.0004484200000000, 0.0018486400000000, 0.0030274900000000 ] - [ 0.0001692500000000, -0.0002261000000000, 0.0001421900000000 ] - [ -0.0003572000000000, -0.0000204500000000, -0.0001278000000000 ] - [ -0.0010996700000000, 0.0039220700000000, -0.0032749300000000 ] - [ -0.0001964500000000, 0.0002097400000000, 0.0002599300000000 ] - [ -0.0000814500000000, 0.0000065500000000, 0.0018630300000000 ] - [ -0.0000746300000000, 0.0007425800000000, -0.0012868000000000 ] - [ 0.0002406300000000, 0.0000943200000000, -0.0001226300000000 ] - [ 0.0007125400000000, -0.0000447900000000, 0.0007907500000000 ] - [ 0.0002638700000000, 0.0001271300000000, -0.0000101000000000 ] - [ -0.0014548300000000, 0.0113890100000000, 0.0103390400000000 ] - [ 0.0002130600000000, -0.0000668000000000, 0.0000031200000000 ] - [ -0.0004484200000000, -0.0018486400000000, 0.0030274900000000 ] - [ 0.0001692500000000, 0.0002261000000000, 0.0001421900000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0080753000000000, 0.0089459200000000, -0.0221202500000000 ] - [ -0.0000417700000000, 0.0000982900000000, -0.0000186200000000 ] - [ -0.0012401000000000, 0.0005715300000000, 0.0050086700000000 ] - [ 0.0000927000000000, -0.0000419100000000, 0.0005022100000000 ] - [ -0.0001524000000000, -0.0005047100000000, 0.0002468700000000 ] - [ -0.0007005100000000, 0.0054342000000000, 0.0010170700000000 ] - [ -0.0005229400000000, 0.0004435400000000, 0.0005463900000000 ] - [ -0.0034364900000000, -0.0036085200000000, 0.0028213300000000 ] - [ 0.0002125000000000, -0.0007087200000000, -0.0025862900000000 ] - [ 0.0000069900000000, 0.0000727000000000, -0.0007022900000000 ] - [ 0.0005824100000000, 0.0008891500000000, 0.0012301800000000 ] - [ 0.0000959500000000, -0.0001715200000000, 0.0001265900000000 ] - [ 0.0000069900000000, -0.0000727000000000, -0.0007022900000000 ] - [ 0.0002125000000000, 0.0007087200000000, -0.0025862900000000 ] - [ 0.0000959500000000, 0.0001715200000000, 0.0001265900000000 ] - [ 0.0005824100000000, -0.0008891500000000, 0.0012301800000000 ] - [ 0.0000311800000000, 0.0025929300000000, -0.0005572800000000 ] - [ 0.0001207300000000, -0.0000599300000000, -0.0002957500000000 ] - [ 0.0026851800000000, -0.0001027100000000, 0.0036723900000000 ] - [ 0.0001977000000000, 0.0001829400000000, -0.0002675600000000 ] - [ -0.0007005100000000, -0.0054342000000000, 0.0010170700000000 ] - [ -0.0001524000000000, 0.0005047100000000, 0.0002468700000000 ] - [ -0.0034364900000000, 0.0036085200000000, 0.0028213300000000 ] - [ -0.0005229400000000, -0.0004435400000000, 0.0005463900000000 ] - [ 0.0000311800000000, -0.0025929300000000, -0.0005572800000000 ] - [ 0.0001207300000000, 0.0000599300000000, -0.0002957500000000 ] - [ 0.0026851800000000, 0.0001027100000000, 0.0036723900000000 ] - [ 0.0001977000000000, -0.0001829400000000, -0.0002675600000000 ] - [ -0.0080753000000000, -0.0089459200000000, -0.0221202500000000 ] - [ -0.0000417700000000, -0.0000982900000000, -0.0000186200000000 ] - [ -0.0012401000000000, -0.0005715300000000, 0.0050086700000000 ] - [ 0.0000927000000000, 0.0000419100000000, 0.0005022100000000 ] - [ -0.0208429700000000, 0.0000000000000000, -0.0233362800000000 ] - [ -0.0003547900000000, 0.0000000000000000, -0.0005693600000000 ] - [ -0.0008842900000000, 0.0000000000000000, 0.0040564300000000 ] - [ -0.0003608900000000, 0.0000000000000000, -0.0001718600000000 ] - [ 0.0005575100000000, 0.0001837900000000, -0.0012217500000000 ] - [ 0.0005575100000000, -0.0001837900000000, -0.0012217500000000 ] - [ 0.0005439900000000, -0.0008675200000000, 0.0015766600000000 ] - [ 0.0005439900000000, 0.0008675200000000, 0.0015766600000000 ] - [ 0.0009000700000000, 0.0015272800000000, -0.0003155000000000 ] - [ 0.0009000700000000, -0.0015272800000000, -0.0003155000000000 ] - [ -0.0002662700000000, -0.0005535300000000, 0.0000064500000000 ] - [ -0.0002662700000000, 0.0005535300000000, 0.0000064500000000 ] - [ -0.0035333100000000, 0.0000000000000000, 0.0000962400000000 ] - [ -0.0002583300000000, 0.0000000000000000, 0.0003039400000000 ] - [ 0.0024799400000000, 0.0000000000000000, 0.0085746300000000 ] - [ -0.0002576000000000, 0.0000000000000000, 0.0003957600000000 ] - [ -0.0085945100000000, -0.0042695200000000, -0.0026738800000000 ] - [ -0.0004523100000000, 0.0006641900000000, 0.0003484900000000 ] - [ -0.0000094900000000, 0.0005195300000000, -0.0010534600000000 ] - [ -0.0004274600000000, 0.0004907700000000, 0.0002154900000000 ] - [ 0.0667798900000000, 0.0000000000000000, 0.0886275000000000 ] - [ 0.0008932900000000, 0.0000000000000000, 0.0003967000000000 ] - [ 0.0009000700000000, 0.0000000000000000, -0.0017405400000000 ] - [ 0.0008456900000000, 0.0000000000000000, 0.0002391000000000 ] - [ 0.0005408700000000, -0.0006488700000000, -0.0000949700000000 ] - [ 0.0011130800000000, 0.0003582600000000, 0.0006843500000000 ] - [ 0.0003709000000000, -0.0002321400000000, -0.0003958900000000 ] - [ 0.0000803400000000, -0.0019576300000000, -0.0019503700000000 ] - [ -0.0233992900000000, 0.0000000000000000, -0.0154621000000000 ] - [ 0.0001389100000000, 0.0000000000000000, 0.0001206700000000 ] - [ 0.0007981700000000, 0.0000000000000000, -0.0018211200000000 ] - [ 0.0001551300000000, 0.0000000000000000, 0.0000733700000000 ] - [ -0.0009667000000000, -0.0001118600000000, 0.0001120000000000 ] - [ -0.0009667000000000, 0.0001118600000000, 0.0001120000000000 ] - [ -0.0011513200000000, 0.0001176700000000, -0.0007186400000000 ] - [ -0.0011513200000000, -0.0001176700000000, -0.0007186400000000 ] - [ -0.0085945100000000, 0.0042695200000000, -0.0026738800000000 ] - [ -0.0004523100000000, -0.0006641900000000, 0.0003484900000000 ] - [ -0.0000094900000000, -0.0005195300000000, -0.0010534600000000 ] - [ -0.0004274600000000, -0.0004907700000000, 0.0002154900000000 ] - [ 0.0029707400000000, -0.0016597900000000, 0.0020553400000000 ] - [ -0.0004664300000000, 0.0005266900000000, -0.0001607800000000 ] - [ -0.0004901400000000, 0.0017635000000000, -0.0028580100000000 ] - [ -0.0004572200000000, 0.0004856000000000, -0.0003523400000000 ] - [ -0.0007069200000000, -0.0014438800000000, 0.0002111100000000 ] - [ -0.0007069200000000, 0.0014438800000000, 0.0002111100000000 ] - [ -0.0005463500000000, 0.0006854500000000, 0.0002134400000000 ] - [ -0.0005463500000000, -0.0006854500000000, 0.0002134400000000 ] - [ 0.0029707400000000, 0.0016597900000000, 0.0020553400000000 ] - [ -0.0004664300000000, -0.0005266900000000, -0.0001607800000000 ] - [ -0.0004901400000000, -0.0017635000000000, -0.0028580100000000 ] - [ -0.0004572200000000, -0.0004856000000000, -0.0003523400000000 ] - [ -0.0000918200000000, 0.0002699700000000, 0.0002076200000000 ] - [ -0.0000918200000000, -0.0002699700000000, 0.0002076200000000 ] - [ -0.0003852600000000, -0.0003982300000000, -0.0004958000000000 ] - [ -0.0003852600000000, 0.0003982300000000, -0.0004958000000000 ] - [ 0.0003438500000000, -0.0009132900000000, 0.0005466700000000 ] - [ -0.0004912200000000, 0.0009082000000000, 0.0012923200000000 ] - [ 0.0005359700000000, -0.0004286600000000, 0.0000623200000000 ] - [ 0.0009017600000000, -0.0005548000000000, -0.0007078400000000 ] - [ -0.0003335800000000, 0.0009091400000000, 0.0006278300000000 ] - [ -0.0003335800000000, -0.0009091400000000, 0.0006278300000000 ] - [ 0.0002177600000000, -0.0001275500000000, -0.0005808900000000 ] - [ 0.0002177600000000, 0.0001275500000000, -0.0005808900000000 ] - [ 0.0060115500000000, 0.0000000000000000, 0.0018026200000000 ] - [ 0.0001203000000000, 0.0000000000000000, -0.0000144100000000 ] - [ 0.0003215400000000, 0.0000000000000000, -0.0025313100000000 ] - [ 0.0001630700000000, 0.0000000000000000, -0.0001747400000000 ] - [ -0.0004912200000000, -0.0009082000000000, 0.0012923200000000 ] - [ 0.0003438500000000, 0.0009132900000000, 0.0005466700000000 ] - [ 0.0009017600000000, 0.0005548000000000, -0.0007078400000000 ] - [ 0.0005359700000000, 0.0004286600000000, 0.0000623200000000 ] - [ 0.0011130800000000, -0.0003582600000000, 0.0006843500000000 ] - [ 0.0005408700000000, 0.0006488700000000, -0.0000949700000000 ] - [ 0.0000803400000000, 0.0019576300000000, -0.0019503700000000 ] - [ 0.0003709000000000, 0.0002321400000000, -0.0003958900000000 ] - [ -0.0000923700000000, 0.0000000000000000, -0.0006102300000000 ] - [ 0.0007812000000000, 0.0000000000000000, -0.0002948700000000 ] - [ -0.0012499000000000, 0.0000000000000000, -0.0015416700000000 ] - [ 0.0008129700000000, 0.0000000000000000, -0.0003042100000000 ] - [ -0.0002548300000000, 0.0001631100000000, -0.0000223900000000 ] - [ -0.0011925600000000, -0.0005906600000000, 0.0000301200000000 ] - [ -0.0002682100000000, 0.0000701700000000, -0.0000979100000000 ] - [ -0.0002504700000000, 0.0005436000000000, -0.0002849400000000 ] - [ -0.0011925600000000, 0.0005906600000000, 0.0000301200000000 ] - [ -0.0002548300000000, -0.0001631100000000, -0.0000223900000000 ] - [ -0.0002504700000000, -0.0005436000000000, -0.0002849400000000 ] - [ -0.0002682100000000, -0.0000701700000000, -0.0000979100000000 ] - [ 0.0006712200000000, 0.0036393200000000, 0.0034581500000000 ] - [ -0.0000841300000000, -0.0002464000000000, 0.0002697300000000 ] - [ -0.0003597900000000, -0.0002178800000000, -0.0017202000000000 ] - [ -0.0002445600000000, -0.0000167900000000, -0.0001179700000000 ] - [ 0.0005140900000000, 0.0005170800000000, 0.0011431100000000 ] - [ 0.0002009900000000, -0.0001324200000000, -0.0000205300000000 ] - [ -0.0002720900000000, -0.0002717500000000, -0.0009338600000000 ] - [ 0.0001777600000000, -0.0000989800000000, -0.0001323800000000 ] - [ 0.0018902600000000, 0.0109850900000000, -0.0100518500000000 ] - [ 0.0002281600000000, -0.0002928300000000, 0.0001384000000000 ] - [ 0.0008924800000000, -0.0021100300000000, -0.0029185000000000 ] - [ 0.0002720200000000, 0.0000000600000000, 0.0000002200000000 ] - [ -0.0000841300000000, 0.0002464000000000, 0.0002697300000000 ] - [ 0.0006712200000000, -0.0036393200000000, 0.0034581500000000 ] - [ -0.0002445600000000, 0.0000167900000000, -0.0001179700000000 ] - [ -0.0003597900000000, 0.0002178800000000, -0.0017202000000000 ] - [ 0.0005140900000000, -0.0005170800000000, 0.0011431100000000 ] - [ 0.0002009900000000, 0.0001324200000000, -0.0000205300000000 ] - [ -0.0002720900000000, 0.0002717500000000, -0.0009338600000000 ] - [ 0.0001777600000000, 0.0000989800000000, -0.0001323800000000 ] - [ 0.0018902600000000, -0.0109850900000000, -0.0100518500000000 ] - [ 0.0002281600000000, 0.0002928300000000, 0.0001384000000000 ] - [ 0.0008924800000000, 0.0021100300000000, -0.0029185000000000 ] - [ 0.0002720200000000, -0.0000000600000000, 0.0000002200000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0236056300000000, 0.0084908600000000, 0.0084608500000000 ] - [ 0.0002934100000000, 0.0000458500000000, 0.0002812400000000 ] - [ 0.0038790100000000, -0.0002200000000000, -0.0019031600000000 ] - [ 0.0002827600000000, -0.0000586600000000, 0.0002890200000000 ] - [ -0.0000854300000000, 0.0002671400000000, 0.0000762200000000 ] - [ -0.0006082500000000, -0.0017568100000000, -0.0014757800000000 ] - [ -0.0003820300000000, 0.0002929500000000, 0.0005260800000000 ] - [ -0.0036763900000000, -0.0028135600000000, 0.0037520700000000 ] - [ 0.0014001600000000, -0.0015727800000000, 0.0014523800000000 ] - [ -0.0000344800000000, 0.0000977300000000, -0.0002456400000000 ] - [ -0.0008384500000000, -0.0031568800000000, -0.0018589700000000 ] - [ -0.0001151900000000, 0.0003354300000000, -0.0003473000000000 ] - [ -0.0000344800000000, -0.0000977300000000, -0.0002456400000000 ] - [ 0.0014001600000000, 0.0015727800000000, 0.0014523800000000 ] - [ -0.0001151900000000, -0.0003354300000000, -0.0003473000000000 ] - [ -0.0008384500000000, 0.0031568800000000, -0.0018589700000000 ] - [ -0.0077596600000000, -0.0056644600000000, 0.0029199900000000 ] - [ -0.0000918500000000, 0.0000322200000000, -0.0001963500000000 ] - [ -0.0017175200000000, -0.0000676500000000, -0.0021389400000000 ] - [ -0.0000358500000000, 0.0000300900000000, -0.0003418200000000 ] - [ -0.0006082500000000, 0.0017568100000000, -0.0014757800000000 ] - [ -0.0000854300000000, -0.0002671400000000, 0.0000762200000000 ] - [ -0.0036763900000000, 0.0028135600000000, 0.0037520700000000 ] - [ -0.0003820300000000, -0.0002929500000000, 0.0005260800000000 ] - [ -0.0077596600000000, 0.0056644600000000, 0.0029199900000000 ] - [ -0.0000918500000000, -0.0000322200000000, -0.0001963500000000 ] - [ -0.0017175200000000, 0.0000676500000000, -0.0021389400000000 ] - [ -0.0000358500000000, -0.0000300900000000, -0.0003418200000000 ] - [ 0.0236056300000000, -0.0084908600000000, 0.0084608500000000 ] - [ 0.0002934100000000, -0.0000458500000000, 0.0002812400000000 ] - [ 0.0038790100000000, 0.0002200000000000, -0.0019031600000000 ] - [ 0.0002827600000000, 0.0000586600000000, 0.0002890200000000 ] - [ -0.0137318300000000, 0.0000000000000000, 0.0007073700000000 ] - [ -0.0003398300000000, 0.0000000000000000, -0.0003348500000000 ] - [ -0.0033163100000000, 0.0000000000000000, -0.0007339800000000 ] - [ -0.0003213400000000, 0.0000000000000000, -0.0003268800000000 ] - [ -0.0007005400000000, 0.0001609100000000, 0.0005564800000000 ] - [ -0.0007005400000000, -0.0001609100000000, 0.0005564800000000 ] - [ -0.0003996500000000, -0.0000182100000000, 0.0000437200000000 ] - [ -0.0003996500000000, 0.0000182100000000, 0.0000437200000000 ] - [ 0.0018956400000000, 0.0002428600000000, 0.0000272700000000 ] - [ 0.0018956400000000, -0.0002428600000000, 0.0000272700000000 ] - [ 0.0010670100000000, -0.0004859200000000, -0.0009917400000000 ] - [ 0.0010670100000000, 0.0004859200000000, -0.0009917400000000 ] - [ 0.0016161500000000, 0.0000000000000000, -0.0003850300000000 ] - [ -0.0003049400000000, 0.0000000000000000, 0.0003013100000000 ] - [ 0.0564898500000000, 0.0000000000000000, 0.0723664100000000 ] - [ -0.0002852200000000, 0.0000000000000000, 0.0004385100000000 ] - [ 0.0024591400000000, 0.0020931300000000, 0.0018550000000000 ] - [ -0.0004118000000000, 0.0004793100000000, 0.0002966200000000 ] - [ 0.0027172600000000, -0.0007927900000000, 0.0000365700000000 ] - [ -0.0004136900000000, 0.0004962300000000, 0.0002357600000000 ] - [ 0.0307499400000000, 0.0000000000000000, 0.0237766400000000 ] - [ 0.0007990800000000, 0.0000000000000000, 0.0003074100000000 ] - [ 0.0003157400000000, 0.0000000000000000, -0.0003405800000000 ] - [ 0.0008051000000000, 0.0000000000000000, 0.0002999200000000 ] - [ 0.0006146400000000, -0.0006589000000000, -0.0003204800000000 ] - [ 0.0022832400000000, -0.0004054400000000, -0.0002334200000000 ] - [ 0.0005769800000000, -0.0005799300000000, -0.0001777800000000 ] - [ 0.0008788300000000, -0.0002137100000000, 0.0003963300000000 ] - [ -0.1467939600000000, 0.0000000000000000, -0.1250726100000000 ] - [ 0.0000839900000000, 0.0000000000000000, 0.0000582700000000 ] - [ -0.0002578100000000, 0.0000000000000000, 0.0016183700000000 ] - [ 0.0001195100000000, 0.0000000000000000, 0.0001162300000000 ] - [ -0.0006133200000000, 0.0004346400000000, -0.0003599600000000 ] - [ -0.0006133200000000, -0.0004346400000000, -0.0003599600000000 ] - [ -0.0005107600000000, 0.0004063000000000, -0.0000604100000000 ] - [ -0.0005107600000000, -0.0004063000000000, -0.0000604100000000 ] - [ 0.0024591400000000, -0.0020931300000000, 0.0018550000000000 ] - [ -0.0004118000000000, -0.0004793100000000, 0.0002966200000000 ] - [ 0.0027172600000000, 0.0007927900000000, 0.0000365700000000 ] - [ -0.0004136900000000, -0.0004962300000000, 0.0002357600000000 ] - [ -0.0043420100000000, 0.0007141500000000, -0.0009193000000000 ] - [ -0.0004845700000000, 0.0005419000000000, -0.0002593000000000 ] - [ -0.0042284900000000, -0.0035055800000000, 0.0059692900000000 ] - [ -0.0004914700000000, 0.0006221400000000, -0.0003006900000000 ] - [ -0.0012314100000000, -0.0013137900000000, 0.0001098400000000 ] - [ -0.0012314100000000, 0.0013137900000000, 0.0001098400000000 ] - [ -0.0012122500000000, -0.0002579200000000, 0.0006695000000000 ] - [ -0.0012122500000000, 0.0002579200000000, 0.0006695000000000 ] - [ -0.0043420100000000, -0.0007141500000000, -0.0009193000000000 ] - [ -0.0004845700000000, -0.0005419000000000, -0.0002593000000000 ] - [ -0.0042284900000000, 0.0035055800000000, 0.0059692900000000 ] - [ -0.0004914700000000, -0.0006221400000000, -0.0003006900000000 ] - [ -0.0001927100000000, 0.0000515400000000, 0.0001393100000000 ] - [ -0.0001927100000000, -0.0000515400000000, 0.0001393100000000 ] - [ -0.0005396800000000, 0.0007372900000000, -0.0003684100000000 ] - [ -0.0005396800000000, -0.0007372900000000, -0.0003684100000000 ] - [ 0.0002837700000000, -0.0003841200000000, 0.0002544500000000 ] - [ -0.0023361100000000, -0.0014812000000000, -0.0000444600000000 ] - [ 0.0003147300000000, -0.0003014700000000, 0.0003309400000000 ] - [ -0.0001666600000000, -0.0018067600000000, 0.0017301600000000 ] - [ 0.0001333700000000, -0.0004982100000000, 0.0001118800000000 ] - [ 0.0001333700000000, 0.0004982100000000, 0.0001118800000000 ] - [ 0.0001338100000000, 0.0000109800000000, -0.0000310700000000 ] - [ 0.0001338100000000, -0.0000109800000000, -0.0000310700000000 ] - [ 0.0057219800000000, 0.0000000000000000, -0.0041014700000000 ] - [ 0.0001910300000000, 0.0000000000000000, -0.0001219700000000 ] - [ 0.0006454800000000, 0.0000000000000000, 0.0007320200000000 ] - [ 0.0001684700000000, 0.0000000000000000, -0.0000758500000000 ] - [ -0.0023361100000000, 0.0014812000000000, -0.0000444600000000 ] - [ 0.0002837700000000, 0.0003841200000000, 0.0002544500000000 ] - [ -0.0001666600000000, 0.0018067600000000, 0.0017301600000000 ] - [ 0.0003147300000000, 0.0003014700000000, 0.0003309400000000 ] - [ 0.0022832400000000, 0.0004054400000000, -0.0002334200000000 ] - [ 0.0006146400000000, 0.0006589000000000, -0.0003204800000000 ] - [ 0.0008788300000000, 0.0002137100000000, 0.0003963300000000 ] - [ 0.0005769800000000, 0.0005799300000000, -0.0001777800000000 ] - [ 0.0010992600000000, 0.0000000000000000, -0.0001168900000000 ] - [ 0.0008643700000000, 0.0000000000000000, -0.0002898500000000 ] - [ 0.0200321000000000, 0.0000000000000000, 0.0056655200000000 ] - [ 0.0008737400000000, 0.0000000000000000, -0.0003311300000000 ] - [ -0.0001842900000000, 0.0001432000000000, -0.0000797300000000 ] - [ -0.0000215700000000, 0.0002198300000000, -0.0001788200000000 ] - [ -0.0001328300000000, 0.0002219200000000, -0.0001393300000000 ] - [ 0.0000894800000000, -0.0015349200000000, 0.0003528900000000 ] - [ -0.0000215700000000, -0.0002198300000000, -0.0001788200000000 ] - [ -0.0001842900000000, -0.0001432000000000, -0.0000797300000000 ] - [ 0.0000894800000000, 0.0015349200000000, 0.0003528900000000 ] - [ -0.0001328300000000, -0.0002219200000000, -0.0001393300000000 ] - [ 0.0000750800000000, -0.0019616600000000, 0.0013885500000000 ] - [ -0.0002823000000000, -0.0000243800000000, 0.0000654100000000 ] - [ -0.0007948000000000, 0.0000100200000000, -0.0007314200000000 ] - [ -0.0002769400000000, -0.0000521200000000, -0.0000342900000000 ] - [ 0.0017095900000000, -0.0025356100000000, -0.0018406000000000 ] - [ 0.0002520600000000, -0.0000729100000000, -0.0000628500000000 ] - [ 0.0008478900000000, -0.0003242200000000, 0.0008803500000000 ] - [ 0.0002670200000000, -0.0000451500000000, -0.0000287500000000 ] - [ 0.0115424700000000, 0.0126454400000000, -0.0056894000000000 ] - [ 0.0001816200000000, -0.0002536100000000, 0.0000988200000000 ] - [ -0.0002586500000000, 0.0000812800000000, 0.0008640200000000 ] - [ 0.0001747400000000, -0.0001563100000000, 0.0001107400000000 ] - [ -0.0002823000000000, 0.0000243800000000, 0.0000654100000000 ] - [ 0.0000750800000000, 0.0019616600000000, 0.0013885500000000 ] - [ -0.0002769400000000, 0.0000521200000000, -0.0000342900000000 ] - [ -0.0007948000000000, -0.0000100200000000, -0.0007314200000000 ] - [ 0.0017095900000000, 0.0025356100000000, -0.0018406000000000 ] - [ 0.0002520600000000, 0.0000729100000000, -0.0000628500000000 ] - [ 0.0008478900000000, 0.0003242200000000, 0.0008803500000000 ] - [ 0.0002670200000000, 0.0000451500000000, -0.0000287500000000 ] - [ 0.0115424700000000, -0.0126454400000000, -0.0056894000000000 ] - [ 0.0001816200000000, 0.0002536100000000, 0.0000988200000000 ] - [ -0.0002586500000000, -0.0000812800000000, 0.0008640200000000 ] - [ 0.0001747400000000, 0.0001563100000000, 0.0001107400000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0236391100000000, -0.0093142900000000, -0.0084470700000000 ] - [ -0.0001080700000000, -0.0000814900000000, 0.0002739800000000 ] - [ -0.0037010200000000, 0.0001786700000000, 0.0024503000000000 ] - [ -0.0000965800000000, 0.0000220500000000, 0.0002650600000000 ] - [ -0.0001062700000000, -0.0002320400000000, 0.0004783100000000 ] - [ 0.0004088400000000, 0.0017999000000000, 0.0020303400000000 ] - [ 0.0001889000000000, -0.0002571700000000, 0.0000304800000000 ] - [ 0.0034783600000000, 0.0028598800000000, -0.0031965100000000 ] - [ -0.0015464500000000, 0.0015408100000000, -0.0019953600000000 ] - [ -0.0001491500000000, -0.0001357100000000, -0.0003091900000000 ] - [ 0.0006665300000000, 0.0031155200000000, 0.0012910900000000 ] - [ -0.0000712700000000, -0.0003713700000000, -0.0002070900000000 ] - [ -0.0001491500000000, 0.0001357100000000, -0.0003091900000000 ] - [ -0.0015464500000000, -0.0015408100000000, -0.0019953600000000 ] - [ -0.0000712700000000, 0.0003713700000000, -0.0002070900000000 ] - [ 0.0006665300000000, -0.0031155200000000, 0.0012910900000000 ] - [ 0.0079049500000000, 0.0056426600000000, -0.0034563800000000 ] - [ 0.0002825500000000, 0.0000065000000000, -0.0003572200000000 ] - [ 0.0019158500000000, 0.0001041900000000, 0.0015804800000000 ] - [ 0.0002262800000000, 0.0000069400000000, -0.0002153500000000 ] - [ 0.0004088400000000, -0.0017999000000000, 0.0020303400000000 ] - [ -0.0001062700000000, 0.0002320400000000, 0.0004783100000000 ] - [ 0.0034783600000000, -0.0028598800000000, -0.0031965100000000 ] - [ 0.0001889000000000, 0.0002571700000000, 0.0000304800000000 ] - [ 0.0079049500000000, -0.0056426600000000, -0.0034563800000000 ] - [ 0.0002825500000000, -0.0000065000000000, -0.0003572200000000 ] - [ 0.0019158500000000, -0.0001041900000000, 0.0015804800000000 ] - [ 0.0002262800000000, -0.0000069400000000, -0.0002153500000000 ] - [ -0.0236391100000000, 0.0093142900000000, -0.0084470700000000 ] - [ -0.0001080700000000, 0.0000814900000000, 0.0002739800000000 ] - [ -0.0037010200000000, -0.0001786700000000, 0.0024503000000000 ] - [ -0.0000965800000000, -0.0000220500000000, 0.0002650600000000 ] - [ 0.0130824700000000, 0.0000000000000000, -0.0014010000000000 ] - [ -0.0002762300000000, 0.0000000000000000, -0.0003647300000000 ] - [ 0.0026757900000000, 0.0000000000000000, 0.0000128300000000 ] - [ -0.0002926300000000, 0.0000000000000000, -0.0003731600000000 ] - [ 0.0013155600000000, -0.0001728100000000, 0.0001488800000000 ] - [ 0.0013155600000000, 0.0001728100000000, 0.0001488800000000 ] - [ 0.0010141200000000, 0.0000126000000000, 0.0006524700000000 ] - [ 0.0010141200000000, -0.0000126000000000, 0.0006524700000000 ] - [ -0.0012939500000000, -0.0002245700000000, -0.0007041100000000 ] - [ -0.0012939500000000, 0.0002245700000000, -0.0007041100000000 ] - [ -0.0004581500000000, 0.0004911900000000, 0.0002867000000000 ] - [ -0.0004581500000000, -0.0004911900000000, 0.0002867000000000 ] - [ -0.0022030700000000, 0.0000000000000000, 0.0010424700000000 ] - [ -0.0003091600000000, 0.0000000000000000, 0.0003969000000000 ] - [ -0.0566766800000000, 0.0000000000000000, -0.0693271600000000 ] - [ -0.0003294100000000, 0.0000000000000000, 0.0002630500000000 ] - [ -0.0033758700000000, -0.0010629800000000, -0.0013334900000000 ] - [ -0.0004908000000000, 0.0005835700000000, 0.0002463200000000 ] - [ -0.0036001500000000, 0.0018450600000000, 0.0005158100000000 ] - [ -0.0004960300000000, 0.0005459700000000, 0.0002936700000000 ] - [ -0.0293706000000000, 0.0000000000000000, -0.0235704300000000 ] - [ 0.0008712200000000, 0.0000000000000000, 0.0003044500000000 ] - [ 0.0013590600000000, 0.0000000000000000, 0.0009565400000000 ] - [ 0.0008857300000000, 0.0000000000000000, 0.0003163700000000 ] - [ 0.0002890900000000, -0.0003951200000000, -0.0002188600000000 ] - [ -0.0013770800000000, -0.0006630900000000, -0.0003106700000000 ] - [ 0.0003263900000000, -0.0004763800000000, -0.0003614600000000 ] - [ 0.0000239500000000, -0.0008493500000000, -0.0009374100000000 ] - [ 0.1475321700000000, 0.0000000000000000, 0.1238726000000000 ] - [ 0.0002033800000000, 0.0000000000000000, 0.0001278100000000 ] - [ 0.0005513100000000, 0.0000000000000000, -0.0014169100000000 ] - [ 0.0001690100000000, 0.0000000000000000, 0.0000735900000000 ] - [ -0.0010687300000000, -0.0004302600000000, -0.0002546400000000 ] - [ -0.0010687300000000, 0.0004302600000000, -0.0002546400000000 ] - [ -0.0011656000000000, -0.0004034200000000, -0.0005505700000000 ] - [ -0.0011656000000000, 0.0004034200000000, -0.0005505700000000 ] - [ -0.0033758700000000, 0.0010629800000000, -0.0013334900000000 ] - [ -0.0004908000000000, -0.0005835700000000, 0.0002463200000000 ] - [ -0.0036001500000000, -0.0018450600000000, 0.0005158100000000 ] - [ -0.0004960300000000, -0.0005459700000000, 0.0002936700000000 ] - [ 0.0034108400000000, 0.0003842100000000, 0.0004577200000000 ] - [ -0.0004183800000000, 0.0005197500000000, -0.0002832400000000 ] - [ 0.0032579900000000, 0.0045349200000000, -0.0064480500000000 ] - [ -0.0004128800000000, 0.0004364700000000, -0.0002400300000000 ] - [ -0.0004418900000000, 0.0013177600000000, 0.0005013700000000 ] - [ -0.0004418900000000, -0.0013177600000000, 0.0005013700000000 ] - [ -0.0004711100000000, 0.0002578600000000, -0.0000538700000000 ] - [ -0.0004711100000000, -0.0002578600000000, -0.0000538700000000 ] - [ 0.0034108400000000, -0.0003842100000000, 0.0004577200000000 ] - [ -0.0004183800000000, -0.0005197500000000, -0.0002832400000000 ] - [ 0.0032579900000000, -0.0045349200000000, -0.0064480500000000 ] - [ -0.0004128800000000, -0.0004364700000000, -0.0002400300000000 ] - [ -0.0000887800000000, -0.0000589100000000, -0.0003072800000000 ] - [ -0.0000887800000000, 0.0000589100000000, -0.0003072800000000 ] - [ 0.0002532800000000, -0.0007377900000000, 0.0001867600000000 ] - [ 0.0002532800000000, 0.0007377900000000, 0.0001867600000000 ] - [ 0.0006227600000000, -0.0006755000000000, 0.0002811700000000 ] - [ 0.0032279800000000, 0.0004929200000000, 0.0005740300000000 ] - [ 0.0005920700000000, -0.0007464600000000, 0.0002023500000000 ] - [ 0.0010753000000000, 0.0007620100000000, -0.0011939100000000 ] - [ -0.0004193200000000, 0.0005008400000000, 0.0000706500000000 ] - [ -0.0004193200000000, -0.0005008400000000, 0.0000706500000000 ] - [ -0.0004202100000000, -0.0000064500000000, 0.0002160800000000 ] - [ -0.0004202100000000, 0.0000064500000000, 0.0002160800000000 ] - [ -0.0054249700000000, 0.0000000000000000, 0.0039119900000000 ] - [ 0.0000972600000000, 0.0000000000000000, -0.0000660400000000 ] - [ -0.0003570000000000, 0.0000000000000000, -0.0009170800000000 ] - [ 0.0001085000000000, 0.0000000000000000, -0.0000911100000000 ] - [ 0.0032279800000000, -0.0004929200000000, 0.0005740300000000 ] - [ 0.0006227600000000, 0.0006755000000000, 0.0002811700000000 ] - [ 0.0010753000000000, -0.0007620100000000, -0.0011939100000000 ] - [ 0.0005920700000000, 0.0007464600000000, 0.0002023500000000 ] - [ -0.0013770800000000, 0.0006630900000000, -0.0003106700000000 ] - [ 0.0002890900000000, 0.0003951200000000, -0.0002188600000000 ] - [ 0.0000239500000000, 0.0008493500000000, -0.0009374100000000 ] - [ 0.0003263900000000, 0.0004763800000000, -0.0003614600000000 ] - [ 0.0005516500000000, 0.0000000000000000, -0.0004893900000000 ] - [ 0.0008026000000000, 0.0000000000000000, -0.0003216400000000 ] - [ -0.0179773900000000, 0.0000000000000000, -0.0061117600000000 ] - [ 0.0007974500000000, 0.0000000000000000, -0.0002815300000000 ] - [ -0.0002588100000000, 0.0000879100000000, -0.0000598300000000 ] - [ -0.0004288500000000, 0.0000112400000000, 0.0000390000000000 ] - [ -0.0003098300000000, 0.0000097400000000, -0.0000005700000000 ] - [ -0.0005375400000000, 0.0017500900000000, -0.0004844600000000 ] - [ -0.0004288500000000, -0.0000112400000000, 0.0000390000000000 ] - [ -0.0002588100000000, -0.0000879100000000, -0.0000598300000000 ] - [ -0.0005375400000000, -0.0017500900000000, -0.0004844600000000 ] - [ -0.0003098300000000, -0.0000097400000000, -0.0000005700000000 ] - [ -0.0005090100000000, 0.0017289100000000, -0.0012462400000000 ] - [ -0.0001585500000000, -0.0002070300000000, 0.0000748300000000 ] - [ 0.0003555900000000, -0.0002389000000000, 0.0008751100000000 ] - [ -0.0001644000000000, -0.0001798100000000, 0.0001747400000000 ] - [ -0.0012521700000000, 0.0022674000000000, 0.0016730000000000 ] - [ 0.0001877600000000, -0.0001582200000000, -0.0000775900000000 ] - [ -0.0004107100000000, 0.0000901300000000, -0.0010165700000000 ] - [ 0.0001734600000000, -0.0001856600000000, -0.0001110900000000 ] - [ -0.0112173300000000, -0.0130546800000000, 0.0058873300000000 ] - [ 0.0002603200000000, 0.0000230400000000, 0.0000406900000000 ] - [ 0.0007037400000000, -0.0003130800000000, -0.0007235500000000 ] - [ 0.0002663500000000, -0.0000752500000000, 0.0000295700000000 ] - [ -0.0001585500000000, 0.0002070300000000, 0.0000748300000000 ] - [ -0.0005090100000000, -0.0017289100000000, -0.0012462400000000 ] - [ -0.0001644000000000, 0.0001798100000000, 0.0001747400000000 ] - [ 0.0003555900000000, 0.0002389000000000, 0.0008751100000000 ] - [ -0.0012521700000000, -0.0022674000000000, 0.0016730000000000 ] - [ 0.0001877600000000, 0.0001582200000000, -0.0000775900000000 ] - [ -0.0004107100000000, -0.0000901300000000, -0.0010165700000000 ] - [ 0.0001734600000000, 0.0001856600000000, -0.0001110900000000 ] - [ -0.0112173300000000, 0.0130546800000000, 0.0058873300000000 ] - [ 0.0002603200000000, -0.0000230400000000, 0.0000406900000000 ] - [ 0.0007037400000000, 0.0003130800000000, -0.0007235500000000 ] - [ 0.0002663500000000, 0.0000752500000000, 0.0000295700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0093398400000000, 0.0388040000000000, 0.0055657600000000 ] - [ 0.0006860600000000, -0.0030689500000000, 0.0008292500000000 ] - [ -0.0029822600000000, 0.0038140800000000, 0.0034858500000000 ] - [ 0.0002267000000000, -0.0022439600000000, 0.0003146500000000 ] - [ 0.0003078100000000, -0.0016639900000000, 0.0003773800000000 ] - [ -0.0014609200000000, 0.0009839100000000, -0.0006747200000000 ] - [ 0.0008733100000000, -0.0023429200000000, -0.0004811200000000 ] - [ -0.0043100200000000, -0.0017240100000000, 0.0035444400000000 ] - [ -0.0041495500000000, -0.0015151800000000, 0.0038771000000000 ] - [ 0.0007005000000000, -0.0025666100000000, -0.0012736700000000 ] - [ -0.0031788800000000, -0.0018966600000000, -0.0019942000000000 ] - [ 0.0005474000000000, -0.0023926000000000, 0.0001566500000000 ] - [ -0.0008952600000000, -0.0025299200000000, 0.0007280500000000 ] - [ 0.0039353400000000, -0.0014886900000000, -0.0043982300000000 ] - [ -0.0007382000000000, -0.0023522800000000, -0.0007150800000000 ] - [ 0.0030078600000000, -0.0019086800000000, 0.0014423100000000 ] - [ -0.0016038600000000, 0.0038573700000000, -0.0015993400000000 ] - [ 0.0002515500000000, -0.0021808500000000, -0.0000256300000000 ] - [ -0.0007266200000000, 0.0025945800000000, -0.0004185800000000 ] - [ 0.0002495200000000, -0.0018604400000000, -0.0002207700000000 ] - [ 0.0012792400000000, 0.0009552900000000, 0.0012389500000000 ] - [ -0.0004942800000000, -0.0017050600000000, 0.0001808400000000 ] - [ 0.0041366700000000, -0.0017524500000000, -0.0030095800000000 ] - [ -0.0010539200000000, -0.0023794700000000, 0.0010307400000000 ] - [ 0.0018232100000000, 0.0037527400000000, 0.0010067500000000 ] - [ -0.0000664800000000, -0.0022172000000000, -0.0005311100000000 ] - [ 0.0009161800000000, 0.0025506500000000, -0.0001263800000000 ] - [ -0.0000639000000000, -0.0018953300000000, -0.0003309300000000 ] - [ -0.0105227100000000, 0.0406098500000000, -0.0064178100000000 ] - [ -0.0004933400000000, -0.0030268900000000, -0.0002713600000000 ] - [ 0.0031441900000000, 0.0038609000000000, -0.0029006600000000 ] - [ -0.0000381800000000, -0.0022072700000000, 0.0002393100000000 ] - [ -0.0003131000000000, 0.0033018300000000, -0.0003542000000000 ] - [ -0.0003046800000000, -0.0021329200000000, -0.0003484400000000 ] - [ -0.0003015200000000, 0.0041426500000000, -0.0003438900000000 ] - [ -0.0003057400000000, -0.0021413200000000, -0.0003519100000000 ] - [ -0.0005378600000000, -0.0011830700000000, 0.0005869500000000 ] - [ 0.0011462500000000, -0.0011901200000000, 0.0001114100000000 ] - [ -0.0000711400000000, -0.0004635300000000, -0.0002757900000000 ] - [ 0.0006845400000000, -0.0004730700000000, 0.0009754000000000 ] - [ 0.0019628300000000, -0.0074406500000000, -0.0047847200000000 ] - [ -0.0013372900000000, -0.0074085300000000, 0.0040345300000000 ] - [ 0.0011055400000000, -0.0016953100000000, 0.0003230300000000 ] - [ -0.0004938700000000, -0.0017110100000000, -0.0010110900000000 ] - [ -0.0003091100000000, 0.0127239800000000, 0.0003584000000000 ] - [ -0.0003054900000000, -0.0026421000000000, 0.0003505600000000 ] - [ -0.0005911600000000, 0.0337453100000000, -0.0001604000000000 ] - [ -0.0003070100000000, -0.0026992500000000, 0.0003487600000000 ] - [ -0.0004146700000000, -0.0012239400000000, 0.0000263700000000 ] - [ -0.0005247700000000, 0.0017548100000000, 0.0005160400000000 ] - [ 0.0006380100000000, -0.0017824100000000, -0.0007982600000000 ] - [ -0.0005389600000000, 0.0018530900000000, 0.0006680700000000 ] - [ 0.0008606800000000, -0.0077847800000000, 0.0003409000000000 ] - [ 0.0008412600000000, 0.0012215000000000, 0.0003081200000000 ] - [ 0.0008479700000000, -0.0029087900000000, 0.0003052400000000 ] - [ 0.0008289500000000, 0.0011320500000000, 0.0003062700000000 ] - [ 0.0003615400000000, 0.0006158000000000, 0.0000382100000000 ] - [ 0.0011256800000000, -0.0004508600000000, -0.0001820200000000 ] - [ 0.0004349700000000, 0.0003058000000000, -0.0000047600000000 ] - [ 0.0003662800000000, -0.0010335800000000, -0.0005215200000000 ] - [ 0.0020045400000000, -0.1494403300000000, 0.0020215100000000 ] - [ 0.0001445300000000, 0.0018038600000000, 0.0000944500000000 ] - [ 0.0001441400000000, -0.0043161600000000, 0.0000877100000000 ] - [ 0.0001398700000000, 0.0013072100000000, 0.0000863800000000 ] - [ 0.0005024700000000, 0.0010652900000000, -0.0005789500000000 ] - [ -0.0021677400000000, 0.0010663500000000, -0.0000373700000000 ] - [ -0.0001528600000000, 0.0004440300000000, 0.0000916300000000 ] - [ -0.0015223900000000, 0.0004511300000000, -0.0007051300000000 ] - [ -0.0004872200000000, -0.0022983600000000, 0.0005199300000000 ] - [ -0.0003818400000000, 0.0007061300000000, 0.0000167400000000 ] - [ -0.0015654500000000, -0.0028486100000000, 0.0013343300000000 ] - [ -0.0003592800000000, 0.0007807400000000, -0.0001195600000000 ] - [ -0.0027435400000000, -0.0006760000000000, 0.0118023300000000 ] - [ -0.0004573200000000, 0.0023283700000000, -0.0009622200000000 ] - [ -0.0019043800000000, 0.0019165800000000, -0.0129456400000000 ] - [ -0.0004891700000000, 0.0021774600000000, -0.0005612200000000 ] - [ -0.0023795000000000, 0.0021317000000000, 0.0012210800000000 ] - [ 0.0006944400000000, 0.0021277700000000, -0.0005982600000000 ] - [ -0.0013973500000000, 0.0005445100000000, 0.0001777800000000 ] - [ -0.0002781800000000, 0.0005482700000000, 0.0004339800000000 ] - [ 0.0018583200000000, -0.0017514500000000, -0.0124234900000000 ] - [ -0.0004490700000000, 0.0012794100000000, 0.0004262400000000 ] - [ 0.0009941400000000, 0.0008020700000000, 0.0124471300000000 ] - [ -0.0004120000000000, 0.0011157700000000, 0.0000211600000000 ] - [ -0.0000869500000000, 0.0014285600000000, -0.0012994300000000 ] - [ -0.0002009300000000, 0.0014304500000000, 0.0011019700000000 ] - [ 0.0005978100000000, 0.0017342800000000, 0.0014606700000000 ] - [ -0.0008805200000000, 0.0017408700000000, -0.0016312200000000 ] - [ 0.0003867000000000, 0.0031830100000000, -0.0004794100000000 ] - [ -0.0008092300000000, 0.0155129200000000, 0.0014092000000000 ] - [ 0.0003224400000000, 0.0009061800000000, -0.0000318800000000 ] - [ 0.0008846600000000, 0.0007167900000000, -0.0011006800000000 ] - [ -0.0001378500000000, 0.0003925800000000, -0.0002320200000000 ] - [ -0.0001495600000000, 0.0003950700000000, 0.0004144400000000 ] - [ -0.0006463100000000, 0.0003906900000000, 0.0007221600000000 ] - [ 0.0003550500000000, 0.0003968200000000, -0.0005333800000000 ] - [ 0.0001371600000000, -0.0022827200000000, -0.0000870900000000 ] - [ 0.0001415900000000, 0.0011974000000000, -0.0000890300000000 ] - [ 0.0001404900000000, -0.0015734400000000, -0.0000890800000000 ] - [ 0.0001482700000000, 0.0010384100000000, -0.0001006300000000 ] - [ 0.0017329100000000, 0.0168521600000000, -0.0008942200000000 ] - [ 0.0005160900000000, 0.0042179300000000, 0.0010165700000000 ] - [ 0.0000226800000000, 0.0017523500000000, 0.0016214700000000 ] - [ 0.0005807000000000, 0.0019665500000000, 0.0005716700000000 ] - [ -0.0002296000000000, 0.0005997000000000, -0.0003534700000000 ] - [ 0.0005410600000000, 0.0016754000000000, -0.0005781600000000 ] - [ 0.0005346300000000, 0.0000179200000000, -0.0000183200000000 ] - [ 0.0004675900000000, 0.0013672600000000, -0.0005354300000000 ] - [ 0.0008344200000000, -0.0027861200000000, -0.0003086200000000 ] - [ 0.0008435700000000, 0.0011331800000000, -0.0003091500000000 ] - [ 0.0007509800000000, -0.0076602400000000, -0.0003249700000000 ] - [ 0.0008360100000000, 0.0011978100000000, -0.0003071100000000 ] - [ 0.0000627000000000, 0.0008407600000000, -0.0003593000000000 ] - [ -0.0011423300000000, -0.0003359300000000, 0.0005598200000000 ] - [ 0.0000642100000000, 0.0008544500000000, -0.0001258000000000 ] - [ -0.0012363400000000, -0.0003647800000000, -0.0002073000000000 ] - [ 0.0007030000000000, -0.0005617000000000, -0.0007077300000000 ] - [ -0.0005033600000000, 0.0006182900000000, 0.0002139000000000 ] - [ 0.0007950700000000, -0.0006035600000000, 0.0000654100000000 ] - [ -0.0005053500000000, 0.0006332400000000, -0.0000175900000000 ] - [ -0.0019749400000000, -0.0000708300000000, -0.0018695800000000 ] - [ -0.0000536000000000, 0.0005526400000000, 0.0002207500000000 ] - [ -0.0007996100000000, -0.0004048500000000, 0.0010248200000000 ] - [ -0.0002367000000000, 0.0006352600000000, -0.0002298100000000 ] - [ -0.0021912100000000, -0.0004404000000000, -0.0000928300000000 ] - [ 0.0005276600000000, 0.0006999400000000, 0.0000735500000000 ] - [ -0.0009299800000000, -0.0008310400000000, -0.0009983900000000 ] - [ 0.0004084700000000, 0.0005090300000000, 0.0000931600000000 ] - [ 0.0134626800000000, 0.0082553000000000, -0.0044579700000000 ] - [ 0.0001779100000000, 0.0008189000000000, -0.0000334000000000 ] - [ 0.0003943800000000, -0.0008906500000000, 0.0003187300000000 ] - [ 0.0002562400000000, 0.0005139500000000, -0.0000469300000000 ] - [ -0.0003904600000000, 0.0007749600000000, -0.0000787400000000 ] - [ 0.0015214300000000, 0.0001497600000000, 0.0020016400000000 ] - [ -0.0002055100000000, 0.0008573000000000, 0.0003760800000000 ] - [ 0.0003627200000000, -0.0001751200000000, -0.0008746100000000 ] - [ 0.0026534600000000, -0.0002291400000000, -0.0000464000000000 ] - [ -0.0000845800000000, 0.0009213400000000, -0.0002184400000000 ] - [ 0.0013662000000000, -0.0006128100000000, 0.0008455300000000 ] - [ 0.0000333200000000, 0.0007323400000000, -0.0002369900000000 ] - [ -0.0131936500000000, 0.0085459300000000, 0.0046598900000000 ] - [ 0.0002613800000000, 0.0010402800000000, 0.0001785400000000 ] - [ 0.0000482200000000, -0.0006727400000000, -0.0001779500000000 ] - [ 0.0001844800000000, 0.0007368900000000, 0.0001924200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0085406100000000, 0.0063115000000000, 0.0243894700000000 ] - [ 0.0000784700000000, 0.0001327100000000, 0.0003999800000000 ] - [ 0.0053099400000000, -0.0001133600000000, -0.0085037500000000 ] - [ 0.0002148200000000, -0.0001790000000000, 0.0001616400000000 ] - [ -0.0000466800000000, 0.0003292800000000, -0.0000845500000000 ] - [ -0.0004707200000000, -0.0021211600000000, -0.0019908500000000 ] - [ -0.0000691800000000, -0.0001618300000000, 0.0005840600000000 ] - [ 0.0002642800000000, 0.0010464100000000, 0.0018336100000000 ] - [ 0.0031623700000000, 0.0054531000000000, 0.0020831300000000 ] - [ -0.0000124200000000, -0.0004792200000000, -0.0001211500000000 ] - [ -0.0048485800000000, -0.0074677700000000, -0.0028020500000000 ] - [ -0.0002705300000000, 0.0006152400000000, -0.0005073800000000 ] - [ -0.0000124200000000, 0.0004792200000000, -0.0001211500000000 ] - [ 0.0031623700000000, -0.0054531000000000, 0.0020831300000000 ] - [ -0.0002705300000000, -0.0006152400000000, -0.0005073800000000 ] - [ -0.0048485800000000, 0.0074677700000000, -0.0028020500000000 ] - [ -0.0034041700000000, -0.0032856100000000, 0.0054779600000000 ] - [ -0.0000045500000000, 0.0000375200000000, -0.0000302500000000 ] - [ -0.0001467400000000, 0.0005342800000000, -0.0044604600000000 ] - [ 0.0000839300000000, -0.0000128000000000, -0.0005120200000000 ] - [ -0.0004707200000000, 0.0021211600000000, -0.0019908500000000 ] - [ -0.0000466800000000, -0.0003292800000000, -0.0000845500000000 ] - [ 0.0002642800000000, -0.0010464100000000, 0.0018336100000000 ] - [ -0.0000691800000000, 0.0001618300000000, 0.0005840600000000 ] - [ -0.0034041700000000, 0.0032856100000000, 0.0054779600000000 ] - [ -0.0000045500000000, -0.0000375200000000, -0.0000302500000000 ] - [ -0.0001467400000000, -0.0005342800000000, -0.0044604600000000 ] - [ 0.0000839300000000, 0.0000128000000000, -0.0005120200000000 ] - [ 0.0085406100000000, -0.0063115000000000, 0.0243894700000000 ] - [ 0.0000784700000000, -0.0001327100000000, 0.0003999800000000 ] - [ 0.0053099400000000, 0.0001133600000000, -0.0085037500000000 ] - [ 0.0002148200000000, 0.0001790000000000, 0.0001616400000000 ] - [ -0.0112630000000000, 0.0000000000000000, 0.0013166100000000 ] - [ -0.0003250200000000, 0.0000000000000000, -0.0002853000000000 ] - [ 0.0008628400000000, 0.0000000000000000, -0.0019394500000000 ] - [ -0.0002721700000000, 0.0000000000000000, -0.0003977900000000 ] - [ 0.0003349600000000, 0.0003045200000000, 0.0012688300000000 ] - [ 0.0003349600000000, -0.0003045200000000, 0.0012688300000000 ] - [ -0.0002221500000000, -0.0000415400000000, -0.0005286700000000 ] - [ -0.0002221500000000, 0.0000415400000000, -0.0005286700000000 ] - [ 0.0004087500000000, 0.0002532500000000, 0.0024067300000000 ] - [ 0.0004087500000000, -0.0002532500000000, 0.0024067300000000 ] - [ 0.0006260400000000, -0.0005637700000000, -0.0027785700000000 ] - [ 0.0006260400000000, 0.0005637700000000, -0.0027785700000000 ] - [ 0.0033126100000000, 0.0000000000000000, -0.0136489400000000 ] - [ -0.0003226300000000, 0.0000000000000000, 0.0001030200000000 ] - [ 0.0722268700000000, 0.0000000000000000, 0.1499942000000000 ] - [ -0.0003063000000000, 0.0000000000000000, 0.0006187200000000 ] - [ 0.0018878800000000, 0.0023521200000000, 0.0021747900000000 ] - [ -0.0004396400000000, 0.0004556500000000, 0.0003144900000000 ] - [ 0.0005418400000000, -0.0003091900000000, 0.0000107900000000 ] - [ -0.0004484900000000, 0.0005702200000000, 0.0002242900000000 ] - [ 0.0334768100000000, 0.0000000000000000, 0.0158541900000000 ] - [ 0.0008364900000000, 0.0000000000000000, 0.0002741300000000 ] - [ -0.0015163300000000, 0.0000000000000000, 0.0022216700000000 ] - [ 0.0007934100000000, 0.0000000000000000, 0.0003304500000000 ] - [ 0.0003996800000000, -0.0006251700000000, -0.0005237000000000 ] - [ 0.0004583600000000, -0.0006715500000000, -0.0012905000000000 ] - [ 0.0005665200000000, -0.0005238000000000, -0.0000188300000000 ] - [ 0.0007099900000000, -0.0000655300000000, 0.0009379800000000 ] - [ -0.1265045500000000, 0.0000000000000000, -0.2604453300000000 ] - [ 0.0001069200000000, 0.0000000000000000, -0.0000374000000000 ] - [ 0.0016618800000000, 0.0000000000000000, 0.0071605300000000 ] - [ 0.0001637200000000, 0.0000000000000000, 0.0002168300000000 ] - [ -0.0010679900000000, -0.0003913100000000, -0.0006059600000000 ] - [ -0.0010679900000000, 0.0003913100000000, -0.0006059600000000 ] - [ -0.0003627100000000, 0.0005170600000000, 0.0001004000000000 ] - [ -0.0003627100000000, -0.0005170600000000, 0.0001004000000000 ] - [ 0.0018878800000000, -0.0023521200000000, 0.0021747900000000 ] - [ -0.0004396400000000, -0.0004556500000000, 0.0003144900000000 ] - [ 0.0005418400000000, 0.0003091900000000, 0.0000107900000000 ] - [ -0.0004484900000000, -0.0005702200000000, 0.0002242900000000 ] - [ -0.0056723800000000, 0.0112716000000000, 0.0161979400000000 ] - [ -0.0004470700000000, 0.0003934400000000, -0.0002208000000000 ] - [ 0.0025910600000000, -0.0123934000000000, 0.0160031400000000 ] - [ -0.0004699500000000, 0.0007122700000000, -0.0003256500000000 ] - [ -0.0007079000000000, 0.0000362200000000, -0.0002399500000000 ] - [ -0.0007079000000000, -0.0000362200000000, -0.0002399500000000 ] - [ -0.0012851800000000, -0.0001490000000000, 0.0009824300000000 ] - [ -0.0012851800000000, 0.0001490000000000, 0.0009824300000000 ] - [ -0.0056723800000000, -0.0112716000000000, 0.0161979400000000 ] - [ -0.0004470700000000, -0.0003934400000000, -0.0002208000000000 ] - [ 0.0025910600000000, 0.0123934000000000, 0.0160031400000000 ] - [ -0.0004699500000000, -0.0007122700000000, -0.0003256500000000 ] - [ 0.0000824400000000, -0.0012009900000000, 0.0007834400000000 ] - [ 0.0000824400000000, 0.0012009900000000, 0.0007834400000000 ] - [ -0.0004253100000000, 0.0015509600000000, -0.0009284200000000 ] - [ -0.0004253100000000, -0.0015509600000000, -0.0009284200000000 ] - [ 0.0005256300000000, -0.0008188900000000, -0.0000395400000000 ] - [ 0.0002093700000000, 0.0021249000000000, -0.0034560200000000 ] - [ 0.0003276700000000, -0.0001776200000000, 0.0005660700000000 ] - [ -0.0004806200000000, -0.0035434700000000, 0.0049587400000000 ] - [ -0.0000200900000000, -0.0006251700000000, 0.0001060800000000 ] - [ -0.0000200900000000, 0.0006251700000000, 0.0001060800000000 ] - [ -0.0001574700000000, 0.0003294800000000, 0.0000947600000000 ] - [ -0.0001574700000000, -0.0003294800000000, 0.0000947600000000 ] - [ 0.0041524100000000, 0.0000000000000000, -0.0046037300000000 ] - [ 0.0001687500000000, 0.0000000000000000, -0.0001688600000000 ] - [ -0.0006831400000000, 0.0000000000000000, 0.0022275900000000 ] - [ 0.0001419800000000, 0.0000000000000000, -0.0000300300000000 ] - [ 0.0002093700000000, -0.0021249000000000, -0.0034560200000000 ] - [ 0.0005256300000000, 0.0008188900000000, -0.0000395400000000 ] - [ -0.0004806200000000, 0.0035434700000000, 0.0049587400000000 ] - [ 0.0003276700000000, 0.0001776200000000, 0.0005660700000000 ] - [ 0.0004583600000000, 0.0006715500000000, -0.0012905000000000 ] - [ 0.0003996800000000, 0.0006251700000000, -0.0005237000000000 ] - [ 0.0007099900000000, 0.0000655300000000, 0.0009379800000000 ] - [ 0.0005665200000000, 0.0005238000000000, -0.0000188300000000 ] - [ -0.0013831700000000, 0.0000000000000000, 0.0021459300000000 ] - [ 0.0008304400000000, 0.0000000000000000, -0.0002305100000000 ] - [ 0.0153015700000000, 0.0000000000000000, -0.0022176400000000 ] - [ 0.0008736400000000, 0.0000000000000000, -0.0003887000000000 ] - [ -0.0003079700000000, -0.0000120900000000, 0.0000639700000000 ] - [ -0.0012351600000000, 0.0008286100000000, 0.0008238500000000 ] - [ -0.0000740500000000, 0.0002830200000000, -0.0002285200000000 ] - [ 0.0009589100000000, -0.0011415800000000, -0.0009139700000000 ] - [ -0.0012351600000000, -0.0008286100000000, 0.0008238500000000 ] - [ -0.0003079700000000, 0.0000120900000000, 0.0000639700000000 ] - [ 0.0009589100000000, 0.0011415800000000, -0.0009139700000000 ] - [ -0.0000740500000000, -0.0002830200000000, -0.0002285200000000 ] - [ 0.0008864000000000, -0.0020949900000000, 0.0006193400000000 ] - [ -0.0002495100000000, -0.0000052000000000, 0.0000503300000000 ] - [ -0.0013913700000000, 0.0007377900000000, 0.0000831100000000 ] - [ -0.0002457500000000, -0.0001865000000000, 0.0000703700000000 ] - [ -0.0012913100000000, -0.0000602300000000, -0.0022785300000000 ] - [ 0.0001865900000000, -0.0001978600000000, -0.0001560700000000 ] - [ 0.0020452400000000, -0.0000648000000000, 0.0022502300000000 ] - [ 0.0002857900000000, -0.0000123200000000, 0.0000295300000000 ] - [ -0.0018207900000000, -0.0015708700000000, -0.0034672300000000 ] - [ 0.0002458800000000, -0.0000977000000000, -0.0000167600000000 ] - [ -0.0001690600000000, -0.0000446200000000, 0.0017748400000000 ] - [ 0.0001650700000000, -0.0001539900000000, 0.0001687600000000 ] - [ -0.0002495100000000, 0.0000052000000000, 0.0000503300000000 ] - [ 0.0008864000000000, 0.0020949900000000, 0.0006193400000000 ] - [ -0.0002457500000000, 0.0001865000000000, 0.0000703700000000 ] - [ -0.0013913700000000, -0.0007377900000000, 0.0000831100000000 ] - [ -0.0012913100000000, 0.0000602300000000, -0.0022785300000000 ] - [ 0.0001865900000000, 0.0001978600000000, -0.0001560700000000 ] - [ 0.0020452400000000, 0.0000648000000000, 0.0022502300000000 ] - [ 0.0002857900000000, 0.0000123200000000, 0.0000295300000000 ] - [ -0.0018207900000000, 0.0015708700000000, -0.0034672300000000 ] - [ 0.0002458800000000, 0.0000977000000000, -0.0000167600000000 ] - [ -0.0001690600000000, 0.0000446200000000, 0.0017748400000000 ] - [ 0.0001650700000000, 0.0001539900000000, 0.0001687600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0089214500000000, -0.0072274600000000, -0.0241783600000000 ] - [ 0.0001066400000000, -0.0001657400000000, 0.0001527500000000 ] - [ -0.0050704600000000, 0.0000850800000000, 0.0090110900000000 ] - [ -0.0000247200000000, 0.0001381800000000, 0.0003949900000000 ] - [ -0.0001413300000000, -0.0002934600000000, 0.0006344500000000 ] - [ 0.0002780300000000, 0.0021626800000000, 0.0025303100000000 ] - [ -0.0001239800000000, 0.0002014100000000, -0.0000222700000000 ] - [ -0.0004793900000000, -0.0010322400000000, -0.0012351400000000 ] - [ -0.0033376900000000, -0.0054841200000000, -0.0026778200000000 ] - [ -0.0001738400000000, 0.0004410500000000, -0.0004407600000000 ] - [ 0.0046202100000000, 0.0073706100000000, 0.0022384600000000 ] - [ 0.0000819000000000, -0.0006467000000000, -0.0000440300000000 ] - [ -0.0001738400000000, -0.0004410500000000, -0.0004407600000000 ] - [ -0.0033376900000000, 0.0054841200000000, -0.0026778200000000 ] - [ 0.0000819000000000, 0.0006467000000000, -0.0000440300000000 ] - [ 0.0046202100000000, -0.0073706100000000, 0.0022384600000000 ] - [ 0.0035757500000000, 0.0033037600000000, -0.0060029900000000 ] - [ 0.0001918900000000, -0.0000010700000000, -0.0005220600000000 ] - [ 0.0003274200000000, -0.0004992700000000, 0.0038936800000000 ] - [ 0.0001046000000000, 0.0000528800000000, -0.0000443100000000 ] - [ 0.0002780300000000, -0.0021626800000000, 0.0025303100000000 ] - [ -0.0001413300000000, 0.0002934600000000, 0.0006344500000000 ] - [ -0.0004793900000000, 0.0010322400000000, -0.0012351400000000 ] - [ -0.0001239800000000, -0.0002014100000000, -0.0000222700000000 ] - [ 0.0035757500000000, -0.0033037600000000, -0.0060029900000000 ] - [ 0.0001918900000000, 0.0000010700000000, -0.0005220600000000 ] - [ 0.0003274200000000, 0.0004992700000000, 0.0038936800000000 ] - [ 0.0001046000000000, -0.0000528800000000, -0.0000443100000000 ] - [ -0.0089214500000000, 0.0072274600000000, -0.0241783600000000 ] - [ 0.0001066400000000, 0.0001657400000000, 0.0001527500000000 ] - [ -0.0050704600000000, -0.0000850800000000, 0.0090110900000000 ] - [ -0.0000247200000000, -0.0001381800000000, 0.0003949900000000 ] - [ 0.0105871500000000, 0.0000000000000000, -0.0020408100000000 ] - [ -0.0002877100000000, 0.0000000000000000, -0.0004132100000000 ] - [ -0.0014649900000000, 0.0000000000000000, 0.0012584000000000 ] - [ -0.0003390400000000, 0.0000000000000000, -0.0002984300000000 ] - [ 0.0002784600000000, -0.0003015100000000, -0.0005717600000000 ] - [ 0.0002784600000000, 0.0003015100000000, -0.0005717600000000 ] - [ 0.0008289700000000, 0.0000344100000000, 0.0012292100000000 ] - [ 0.0008289700000000, -0.0000344100000000, 0.0012292100000000 ] - [ 0.0002059900000000, -0.0002245100000000, -0.0030580500000000 ] - [ 0.0002059900000000, 0.0002245100000000, -0.0030580500000000 ] - [ -0.0000097900000000, 0.0005463800000000, 0.0020682200000000 ] - [ -0.0000097900000000, -0.0005463800000000, 0.0020682200000000 ] - [ -0.0039309000000000, 0.0000000000000000, 0.0143064000000000 ] - [ -0.0002891700000000, 0.0000000000000000, 0.0005915800000000 ] - [ -0.0676125700000000, 0.0000000000000000, -0.1417401300000000 ] - [ -0.0003047200000000, 0.0000000000000000, 0.0000839500000000 ] - [ -0.0027998800000000, -0.0013134500000000, -0.0016432300000000 ] - [ -0.0004654800000000, 0.0005972100000000, 0.0002218600000000 ] - [ -0.0014312500000000, 0.0013645600000000, 0.0005218700000000 ] - [ -0.0004539400000000, 0.0004900900000000, 0.0003142800000000 ] - [ -0.0320859300000000, 0.0000000000000000, -0.0153088100000000 ] - [ 0.0008443200000000, 0.0000000000000000, 0.0003420600000000 ] - [ 0.0031527400000000, 0.0000000000000000, -0.0016056700000000 ] - [ 0.0008770800000000, 0.0000000000000000, 0.0002830900000000 ] - [ 0.0005030900000000, -0.0004378500000000, -0.0000166100000000 ] - [ 0.0004541500000000, -0.0003879800000000, 0.0007499000000000 ] - [ 0.0003387700000000, -0.0005279900000000, -0.0005146300000000 ] - [ 0.0001970100000000, -0.0009943200000000, -0.0014724900000000 ] - [ 0.1225333700000000, 0.0000000000000000, 0.2536013600000000 ] - [ 0.0001813600000000, 0.0000000000000000, 0.0002258000000000 ] - [ -0.0013736400000000, 0.0000000000000000, -0.0069467900000000 ] - [ 0.0001273400000000, 0.0000000000000000, -0.0000218400000000 ] - [ -0.0006056300000000, 0.0003879300000000, -0.0000034900000000 ] - [ -0.0006056300000000, -0.0003879300000000, -0.0000034900000000 ] - [ -0.0013121000000000, -0.0005098200000000, -0.0007147700000000 ] - [ -0.0013121000000000, 0.0005098200000000, -0.0007147700000000 ] - [ -0.0027998800000000, 0.0013134500000000, -0.0016432300000000 ] - [ -0.0004654800000000, -0.0005972100000000, 0.0002218600000000 ] - [ -0.0014312500000000, -0.0013645600000000, 0.0005218700000000 ] - [ -0.0004539400000000, -0.0004900900000000, 0.0003142800000000 ] - [ 0.0048171500000000, -0.0103911900000000, -0.0169158400000000 ] - [ -0.0004545900000000, 0.0006717500000000, -0.0003196000000000 ] - [ -0.0034452000000000, 0.0131528900000000, -0.0161883300000000 ] - [ -0.0004328900000000, 0.0003509300000000, -0.0002169400000000 ] - [ -0.0009660700000000, -0.0000499800000000, 0.0008464900000000 ] - [ -0.0009660700000000, 0.0000499800000000, 0.0008464900000000 ] - [ -0.0003984400000000, 0.0001528200000000, -0.0003617400000000 ] - [ -0.0003984400000000, -0.0001528200000000, -0.0003617400000000 ] - [ 0.0048171500000000, 0.0103911900000000, -0.0169158400000000 ] - [ -0.0004545900000000, -0.0006717500000000, -0.0003196000000000 ] - [ -0.0034452000000000, -0.0131528900000000, -0.0161883300000000 ] - [ -0.0004328900000000, -0.0003509300000000, -0.0002169400000000 ] - [ -0.0003642700000000, 0.0012055700000000, -0.0009469400000000 ] - [ -0.0003642700000000, -0.0012055700000000, -0.0009469400000000 ] - [ 0.0001341800000000, -0.0015358600000000, 0.0007312800000000 ] - [ 0.0001341800000000, 0.0015358600000000, 0.0007312800000000 ] - [ 0.0003780100000000, -0.0002495000000000, 0.0005770300000000 ] - [ 0.0006801900000000, -0.0030762000000000, 0.0039865900000000 ] - [ 0.0005762100000000, -0.0008709600000000, -0.0000297500000000 ] - [ 0.0013792000000000, 0.0024585300000000, -0.0043920900000000 ] - [ -0.0002704900000000, 0.0006252700000000, 0.0000875000000000 ] - [ -0.0002704900000000, -0.0006252700000000, 0.0000875000000000 ] - [ -0.0001241200000000, -0.0003271500000000, 0.0000807100000000 ] - [ -0.0001241200000000, 0.0003271500000000, 0.0000807100000000 ] - [ -0.0038625900000000, 0.0000000000000000, 0.0044225600000000 ] - [ 0.0001157400000000, 0.0000000000000000, -0.0000108100000000 ] - [ 0.0009717300000000, 0.0000000000000000, -0.0024139400000000 ] - [ 0.0001467200000000, 0.0000000000000000, -0.0001561300000000 ] - [ 0.0006801900000000, 0.0030762000000000, 0.0039865900000000 ] - [ 0.0003780100000000, 0.0002495000000000, 0.0005770300000000 ] - [ 0.0013792000000000, -0.0024585300000000, -0.0043920900000000 ] - [ 0.0005762100000000, 0.0008709600000000, -0.0000297500000000 ] - [ 0.0004541500000000, 0.0003879800000000, 0.0007499000000000 ] - [ 0.0005030900000000, 0.0004378500000000, -0.0000166100000000 ] - [ 0.0001970100000000, 0.0009943200000000, -0.0014724900000000 ] - [ 0.0003387700000000, 0.0005279900000000, -0.0005146300000000 ] - [ 0.0030587900000000, 0.0000000000000000, -0.0027501600000000 ] - [ 0.0008334000000000, 0.0000000000000000, -0.0003803600000000 ] - [ -0.0134080800000000, 0.0000000000000000, 0.0015837600000000 ] - [ 0.0007965900000000, 0.0000000000000000, -0.0002246900000000 ] - [ -0.0001332600000000, 0.0002372300000000, -0.0002047700000000 ] - [ 0.0007958500000000, -0.0006065900000000, -0.0009606300000000 ] - [ -0.0003657100000000, -0.0000565900000000, 0.0000841100000000 ] - [ -0.0013872800000000, 0.0013586000000000, 0.0007600700000000 ] - [ 0.0007958500000000, 0.0006065900000000, -0.0009606300000000 ] - [ -0.0001332600000000, -0.0002372300000000, -0.0002047700000000 ] - [ -0.0013872800000000, -0.0013586000000000, 0.0007600700000000 ] - [ -0.0003657100000000, 0.0000565900000000, 0.0000841100000000 ] - [ -0.0013204500000000, 0.0018635400000000, -0.0004605700000000 ] - [ -0.0001912500000000, -0.0002202100000000, 0.0000949600000000 ] - [ 0.0009340000000000, -0.0009537400000000, 0.0000469300000000 ] - [ -0.0001967100000000, -0.0000384500000000, 0.0000705000000000 ] - [ 0.0017185400000000, -0.0001625900000000, 0.0021334500000000 ] - [ 0.0002539000000000, -0.0000282600000000, 0.0000133800000000 ] - [ -0.0015891000000000, -0.0001622200000000, -0.0023810700000000 ] - [ 0.0001558900000000, -0.0002116000000000, -0.0001713800000000 ] - [ 0.0023657400000000, 0.0014441200000000, 0.0035333500000000 ] - [ 0.0001955000000000, -0.0001291800000000, 0.0001597100000000 ] - [ 0.0006048300000000, -0.0001839100000000, -0.0016234700000000 ] - [ 0.0002751700000000, -0.0000704200000000, -0.0000248200000000 ] - [ -0.0001912500000000, 0.0002202100000000, 0.0000949600000000 ] - [ -0.0013204500000000, -0.0018635400000000, -0.0004605700000000 ] - [ -0.0001967100000000, 0.0000384500000000, 0.0000705000000000 ] - [ 0.0009340000000000, 0.0009537400000000, 0.0000469300000000 ] - [ 0.0017185400000000, 0.0001625900000000, 0.0021334500000000 ] - [ 0.0002539000000000, 0.0000282600000000, 0.0000133800000000 ] - [ -0.0015891000000000, 0.0001622200000000, -0.0023810700000000 ] - [ 0.0001558900000000, 0.0002116000000000, -0.0001713800000000 ] - [ 0.0023657400000000, -0.0014441200000000, 0.0035333500000000 ] - [ 0.0001955000000000, 0.0001291800000000, 0.0001597100000000 ] - [ 0.0006048300000000, 0.0001839100000000, -0.0016234700000000 ] - [ 0.0002751700000000, 0.0000704200000000, -0.0000248200000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000906300000000, -0.0002845000000000, 0.0003169400000000 ] - [ -0.0045652900000000, 0.0003358600000000, 0.0036505000000000 ] - [ -0.0000793400000000, -0.0002559700000000, 0.0002276900000000 ] - [ -0.0023954700000000, 0.0009994100000000, -0.0004343500000000 ] - [ -0.0074432700000000, 0.0029568900000000, -0.0016953600000000 ] - [ -0.0002472700000000, -0.0002230000000000, 0.0002696800000000 ] - [ -0.0013456000000000, 0.0000876200000000, 0.0013098000000000 ] - [ -0.0002241000000000, -0.0001754800000000, 0.0003120400000000 ] - [ 0.0024722800000000, -0.0034129400000000, 0.0017011700000000 ] - [ 0.0006034100000000, 0.0002643500000000, -0.0002437800000000 ] - [ 0.0012197000000000, 0.0003336100000000, -0.0003719900000000 ] - [ 0.0002977000000000, -0.0001030600000000, -0.0001533800000000 ] - [ 0.0294601700000000, 0.0037670900000000, -0.0238086200000000 ] - [ 0.0000834200000000, -0.0002297500000000, -0.0002177300000000 ] - [ 0.0029452000000000, 0.0008541100000000, -0.0005548200000000 ] - [ 0.0000474600000000, -0.0001943400000000, -0.0002292000000000 ] - [ 0.0005628000000000, 0.0000463400000000, 0.0000054000000000 ] - [ 0.0007991700000000, -0.0004043400000000, -0.0003755000000000 ] - [ 0.0011505200000000, 0.0005237800000000, -0.0008171500000000 ] - [ 0.0009149200000000, -0.0010131300000000, -0.0002216900000000 ] - [ -0.0019796300000000, 0.0009423900000000, 0.0002346600000000 ] - [ -0.0007742800000000, -0.0007626700000000, 0.0004177900000000 ] - [ -0.0009645900000000, 0.0006709200000000, 0.0008638400000000 ] - [ -0.0004126800000000, -0.0003559400000000, 0.0003744900000000 ] - [ 0.0002376000000000, -0.0002074400000000, -0.0002674700000000 ] - [ 0.0018688800000000, 0.0004237100000000, 0.0004578800000000 ] - [ 0.0003135000000000, -0.0002088500000000, -0.0003959700000000 ] - [ 0.0271102000000000, 0.0167756700000000, -0.0155919100000000 ] - [ -0.0006503200000000, -0.0006712700000000, 0.0005155700000000 ] - [ -0.0010735000000000, 0.0002790800000000, 0.0003615700000000 ] - [ -0.0006391100000000, -0.0004766800000000, -0.0000003000000000 ] - [ -0.0007176100000000, 0.0003111000000000, 0.0000353600000000 ] - [ -0.0005326700000000, 0.0000590400000000, -0.0005168400000000 ] - [ -0.0019267900000000, -0.0058793400000000, -0.0050028400000000 ] - [ -0.0005056100000000, 0.0001136200000000, -0.0003090700000000 ] - [ -0.0014664000000000, -0.0007578000000000, 0.0009757900000000 ] - [ 0.0033096800000000, 0.0016361700000000, -0.0021464200000000 ] - [ 0.0004737600000000, -0.0003596000000000, 0.0002743500000000 ] - [ 0.0027374500000000, 0.0069792400000000, 0.0049429200000000 ] - [ 0.0004320300000000, -0.0004493000000000, 0.0004829700000000 ] - [ -0.0008392200000000, -0.0006374800000000, 0.0012573200000000 ] - [ 0.0001718300000000, -0.0000336400000000, -0.0002475900000000 ] - [ -0.0053410200000000, -0.0018056200000000, -0.0062383400000000 ] - [ 0.0001312400000000, -0.0000772700000000, -0.0003981900000000 ] - [ -0.0000288800000000, -0.0008076700000000, -0.0000434300000000 ] - [ 0.0031699700000000, 0.0082793900000000, -0.0040642700000000 ] - [ -0.0001234800000000, -0.0003417300000000, 0.0004573300000000 ] - [ 0.0005191900000000, 0.0002862500000000, 0.0011194200000000 ] - [ -0.0004419900000000, 0.0005988600000000, 0.0003249900000000 ] - [ 0.0147528000000000, 0.0113194200000000, 0.0062980600000000 ] - [ -0.0004449600000000, 0.0005811800000000, 0.0002690500000000 ] - [ -0.0003278900000000, 0.0006529900000000, -0.0003339400000000 ] - [ 0.0010817800000000, 0.0001172500000000, 0.0003391700000000 ] - [ 0.0046769900000000, 0.0003178100000000, 0.0012809400000000 ] - [ 0.0010197200000000, 0.0000420000000000, 0.0003523400000000 ] - [ 0.0017112600000000, 0.0001165100000000, 0.0003351100000000 ] - [ -0.0000572200000000, -0.0008679600000000, -0.0001821200000000 ] - [ 0.0004328500000000, -0.0003656200000000, -0.0002317300000000 ] - [ 0.0149834500000000, -0.0058891600000000, -0.0121613700000000 ] - [ 0.0004383800000000, -0.0003360200000000, -0.0002250900000000 ] - [ 0.0001798000000000, 0.0002829000000000, 0.0000036500000000 ] - [ 0.0003486000000000, -0.0009201900000000, -0.0009206600000000 ] - [ 0.0002309300000000, 0.0002840400000000, 0.0002365800000000 ] - [ 0.0004626500000000, -0.0010129500000000, 0.0012654000000000 ] - [ -0.0050733300000000, 0.0011805400000000, -0.0020154000000000 ] - [ -0.0009902900000000, 0.0001065400000000, -0.0003148200000000 ] - [ -0.0031266600000000, -0.0009636500000000, -0.0009707800000000 ] - [ -0.0009900300000000, 0.0001540600000000, -0.0003593200000000 ] - [ -0.0004422300000000, -0.0009497700000000, 0.0005439000000000 ] - [ -0.0004028900000000, 0.0011386400000000, 0.0002057500000000 ] - [ -0.0004263400000000, -0.0007535900000000, 0.0002051400000000 ] - [ -0.0003610400000000, -0.0000907700000000, 0.0000155000000000 ] - [ -0.0004704100000000, 0.0008734800000000, -0.0003241400000000 ] - [ 0.0152020100000000, -0.0111021400000000, -0.0082330100000000 ] - [ -0.0004710200000000, 0.0007074100000000, -0.0003154600000000 ] - [ -0.0008616400000000, 0.0001253700000000, -0.0000978100000000 ] - [ 0.0002479300000000, -0.0000075600000000, -0.0001870500000000 ] - [ -0.0006973000000000, 0.0000812300000000, 0.0002627400000000 ] - [ 0.0026479400000000, -0.0006454000000000, 0.0006001200000000 ] - [ -0.0006755800000000, 0.0001225500000000, 0.0002856400000000 ] - [ -0.0004156100000000, 0.0007632800000000, -0.0001743300000000 ] - [ -0.0008095200000000, -0.0020923600000000, -0.0002790200000000 ] - [ -0.0005254200000000, -0.0002140700000000, -0.0000933900000000 ] - [ -0.0005533200000000, -0.0007925300000000, -0.0003676900000000 ] - [ 0.0111595800000000, 0.0132118400000000, -0.0021501700000000 ] - [ -0.0001837300000000, -0.0000420400000000, -0.0000699100000000 ] - [ -0.0006239600000000, 0.0001736000000000, -0.0004831000000000 ] - [ -0.0001909200000000, 0.0000354300000000, -0.0001510000000000 ] - [ 0.0015420200000000, 0.0000775500000000, -0.0019155300000000 ] - [ 0.0004602000000000, -0.0004194200000000, 0.0002113700000000 ] - [ 0.0029934200000000, -0.0008022600000000, 0.0038902400000000 ] - [ 0.0004560300000000, -0.0004165900000000, 0.0002527900000000 ] - [ 0.0013442100000000, -0.0024348100000000, 0.0016037000000000 ] - [ -0.0001105000000000, 0.0003065800000000, 0.0001227400000000 ] - [ 0.0004832400000000, -0.0011514000000000, -0.0017283600000000 ] - [ -0.0000931900000000, 0.0001874800000000, 0.0000196500000000 ] - [ 0.0000899200000000, 0.0000159400000000, -0.0000738600000000 ] - [ -0.0004390800000000, 0.0005811700000000, 0.0010755600000000 ] - [ 0.0000836100000000, -0.0001688500000000, -0.0000685500000000 ] - [ 0.0004297400000000, 0.0017513700000000, -0.0011970700000000 ] - [ 0.0008114400000000, 0.0011824600000000, -0.0007542900000000 ] - [ 0.0005079300000000, 0.0003573100000000, 0.0001256000000000 ] - [ 0.0005484700000000, 0.0015101700000000, 0.0015032400000000 ] - [ 0.0004518200000000, 0.0004575000000000, 0.0002847400000000 ] - [ -0.0000520300000000, 0.0002189400000000, -0.0003559900000000 ] - [ 0.0004322400000000, 0.0008125900000000, -0.0003121500000000 ] - [ 0.0003902300000000, -0.0012347100000000, 0.0000171300000000 ] - [ 0.0004458400000000, 0.0010494900000000, -0.0004860100000000 ] - [ 0.0005485800000000, 0.0001868000000000, -0.0001698500000000 ] - [ -0.0045502900000000, 0.0014580300000000, 0.0005880000000000 ] - [ 0.0006758000000000, 0.0000961900000000, -0.0003301100000000 ] - [ 0.0001464100000000, -0.0001525400000000, -0.0004474800000000 ] - [ -0.1031110500000000, -0.0372547000000000, 0.0643818000000000 ] - [ -0.0002761600000000, 0.0001823400000000, -0.0000570300000000 ] - [ -0.0005143400000000, 0.0000457900000000, -0.0005724300000000 ] - [ -0.0002513500000000, 0.0001725800000000, -0.0000849900000000 ] - [ -0.0012657100000000, 0.0003819500000000, 0.0005296800000000 ] - [ -0.0005269100000000, 0.0001362300000000, 0.0001052700000000 ] - [ -0.0003977200000000, -0.0001597600000000, -0.0002530500000000 ] - [ -0.0003491800000000, -0.0000694600000000, -0.0000746700000000 ] - [ 0.0005187600000000, -0.0002012800000000, 0.0002408100000000 ] - [ 0.0000433800000000, -0.0000506400000000, 0.0001527800000000 ] - [ 0.0001689200000000, -0.0002385900000000, 0.0002014600000000 ] - [ -0.0001036100000000, -0.0000464400000000, 0.0000694300000000 ] - [ 0.0001715800000000, -0.0000429600000000, -0.0000889300000000 ] - [ -0.0032664800000000, -0.0008722800000000, -0.0019345900000000 ] - [ 0.0001716400000000, -0.0000477300000000, -0.0000642400000000 ] - [ -0.0032660000000000, 0.0000772300000000, -0.0024927000000000 ] - [ 0.0002877400000000, -0.0000286400000000, 0.0000314800000000 ] - [ 0.0007997500000000, -0.0002008200000000, -0.0002007800000000 ] - [ 0.0002907300000000, -0.0000293800000000, 0.0000544600000000 ] - [ 0.0024322100000000, 0.0000767500000000, -0.0004766300000000 ] - [ 0.0020354100000000, 0.0000908800000000, 0.0007964600000000 ] - [ -0.0001413900000000, 0.0002011700000000, 0.0001108000000000 ] - [ 0.0007547300000000, 0.0001151200000000, 0.0000631800000000 ] - [ -0.0001654300000000, 0.0001740700000000, 0.0000918700000000 ] - [ -0.0000848100000000, 0.0004090600000000, -0.0003055800000000 ] - [ -0.0000864000000000, 0.0001752400000000, -0.0001486900000000 ] - [ -0.0000863700000000, -0.0000020000000000, -0.0000501200000000 ] - [ -0.0000842900000000, 0.0003631200000000, -0.0002795500000000 ] - [ 0.0004389800000000, 0.0001316400000000, -0.0000563500000000 ] - [ 0.0004389000000000, 0.0000972000000000, 0.0000285100000000 ] - [ 0.0005747700000000, 0.0000845800000000, 0.0000708600000000 ] - [ 0.0005749700000000, 0.0001227200000000, -0.0000450800000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002771800000000, 0.0002475300000000, 0.0002378500000000 ] - [ 0.0047524400000000, -0.0003624100000000, -0.0031228200000000 ] - [ 0.0002660900000000, 0.0002195900000000, 0.0003274300000000 ] - [ 0.0025722800000000, -0.0010491800000000, 0.0009985400000000 ] - [ 0.0072474200000000, -0.0029037200000000, 0.0022419300000000 ] - [ 0.0000587300000000, 0.0002617400000000, 0.0002854500000000 ] - [ 0.0011637600000000, -0.0000506600000000, -0.0007460100000000 ] - [ 0.0000364300000000, 0.0002133400000000, 0.0002433800000000 ] - [ -0.0027026700000000, 0.0033685500000000, -0.0022783900000000 ] - [ -0.0007992200000000, -0.0002989200000000, -0.0003065500000000 ] - [ -0.0014184900000000, -0.0003761000000000, -0.0001795900000000 ] - [ -0.0004908500000000, 0.0000705700000000, -0.0004043900000000 ] - [ -0.0305800100000000, -0.0040585600000000, 0.0249854900000000 ] - [ -0.0002734600000000, 0.0002691700000000, -0.0003368700000000 ] - [ -0.0031709000000000, -0.0008384100000000, -0.0000145700000000 ] - [ -0.0002368100000000, 0.0002326900000000, -0.0003262800000000 ] - [ -0.0003726900000000, -0.0000139000000000, -0.0005569600000000 ] - [ -0.0006054800000000, 0.0004428300000000, -0.0001808700000000 ] - [ -0.0009583600000000, -0.0004878900000000, 0.0002600500000000 ] - [ -0.0006917100000000, 0.0010704400000000, -0.0003413900000000 ] - [ 0.0017978400000000, -0.0009715300000000, 0.0003201500000000 ] - [ 0.0005851800000000, 0.0007197600000000, 0.0001399000000000 ] - [ 0.0007787200000000, -0.0007053600000000, -0.0003042300000000 ] - [ 0.0002259500000000, 0.0003181300000000, 0.0001795300000000 ] - [ -0.0000508000000000, 0.0001700800000000, -0.0002871800000000 ] - [ -0.0016467000000000, -0.0004485400000000, -0.0009897700000000 ] - [ -0.0001259000000000, 0.0001717600000000, -0.0001592100000000 ] - [ -0.0260829700000000, -0.0155705000000000, 0.0139801400000000 ] - [ 0.0008359500000000, 0.0007121900000000, 0.0000352200000000 ] - [ 0.0012536500000000, -0.0002541400000000, 0.0001896400000000 ] - [ 0.0008257200000000, 0.0005192500000000, 0.0005585400000000 ] - [ 0.0009009500000000, -0.0002738200000000, 0.0005202000000000 ] - [ -0.0000779500000000, -0.0000594000000000, -0.0001856900000000 ] - [ 0.0013440700000000, 0.0058398800000000, 0.0042717500000000 ] - [ -0.0001065600000000, -0.0001144900000000, -0.0003904800000000 ] - [ 0.0008591100000000, 0.0007541400000000, -0.0016733700000000 ] - [ -0.0026365300000000, -0.0016419500000000, 0.0028445700000000 ] - [ 0.0001398200000000, 0.0003618500000000, 0.0004250700000000 ] - [ -0.0020775900000000, -0.0069458500000000, -0.0042279500000000 ] - [ 0.0001804800000000, 0.0004535500000000, 0.0002168500000000 ] - [ 0.0014439600000000, 0.0006379600000000, -0.0019612300000000 ] - [ 0.0004398900000000, 0.0000315400000000, -0.0004524000000000 ] - [ 0.0059483100000000, 0.0018050100000000, 0.0055697400000000 ] - [ 0.0004788900000000, 0.0000772400000000, -0.0003007000000000 ] - [ -0.0005876800000000, 0.0008123000000000, 0.0007441000000000 ] - [ -0.0038752400000000, -0.0082979900000000, 0.0048036400000000 ] - [ -0.0004914700000000, 0.0003436100000000, 0.0002415800000000 ] - [ -0.0011479800000000, -0.0002791500000000, -0.0004273200000000 ] - [ -0.0004627400000000, 0.0004585200000000, 0.0002118300000000 ] - [ -0.0153885700000000, -0.0100538500000000, -0.0056634800000000 ] - [ -0.0004582900000000, 0.0004801400000000, 0.0002700300000000 ] - [ -0.0005855300000000, 0.0003999900000000, 0.0008639600000000 ] - [ 0.0005901000000000, -0.0001182400000000, 0.0002745200000000 ] - [ -0.0029863200000000, -0.0002982800000000, -0.0006523400000000 ] - [ 0.0006483100000000, -0.0000426900000000, 0.0002591400000000 ] - [ -0.0000314800000000, -0.0001141600000000, 0.0002782000000000 ] - [ 0.0009483900000000, -0.0001796300000000, -0.0003528900000000 ] - [ 0.0004700000000000, -0.0006906200000000, -0.0003042000000000 ] - [ -0.0138361800000000, 0.0047623700000000, 0.0113751700000000 ] - [ 0.0004664300000000, -0.0007149900000000, -0.0003072300000000 ] - [ 0.0001052100000000, -0.0002831200000000, 0.0001794900000000 ] - [ -0.0000577100000000, 0.0009246300000000, 0.0011132800000000 ] - [ 0.0000538900000000, -0.0002855100000000, -0.0000543200000000 ] - [ -0.0001666600000000, 0.0010179600000000, -0.0010841600000000 ] - [ 0.0033977300000000, -0.0011028600000000, 0.0013270500000000 ] - [ -0.0006879000000000, -0.0001080100000000, -0.0002992000000000 ] - [ 0.0014503800000000, 0.0009761100000000, 0.0003689000000000 ] - [ -0.0006949200000000, -0.0001561200000000, -0.0002554600000000 ] - [ -0.0004648700000000, -0.0001106500000000, -0.0000029300000000 ] - [ -0.0005166300000000, -0.0021761100000000, 0.0003226000000000 ] - [ -0.0004783900000000, -0.0003070600000000, 0.0003341900000000 ] - [ -0.0005483900000000, -0.0009606400000000, 0.0005202700000000 ] - [ -0.0004344900000000, 0.0001812500000000, -0.0002138400000000 ] - [ -0.0163639100000000, 0.0123739300000000, 0.0078559500000000 ] - [ -0.0004337200000000, 0.0003495800000000, -0.0002235700000000 ] - [ -0.0000356100000000, 0.0009261700000000, -0.0004361300000000 ] - [ -0.0019204800000000, 0.0000066400000000, 0.0007991600000000 ] - [ -0.0009835800000000, -0.0000810100000000, 0.0003515500000000 ] - [ -0.0043297800000000, 0.0006419600000000, 0.0000125200000000 ] - [ -0.0009996800000000, -0.0001222300000000, 0.0003271000000000 ] - [ -0.0004868600000000, -0.0018270900000000, -0.0003616600000000 ] - [ -0.0000819800000000, 0.0010432500000000, -0.0002648000000000 ] - [ -0.0003787200000000, -0.0008425300000000, -0.0004442200000000 ] - [ -0.0003503700000000, -0.0002583400000000, -0.0001636800000000 ] - [ -0.0116003400000000, -0.0134458500000000, 0.0020373200000000 ] - [ -0.0001013900000000, 0.0000414100000000, -0.0001132700000000 ] - [ 0.0003414400000000, -0.0001727800000000, 0.0002967700000000 ] - [ -0.0000932600000000, -0.0000362400000000, -0.0000291800000000 ] - [ -0.0006315700000000, -0.0011417100000000, 0.0024660300000000 ] - [ 0.0004448800000000, -0.0006351800000000, 0.0003255400000000 ] - [ -0.0021140300000000, -0.0002530500000000, -0.0034019000000000 ] - [ 0.0004478400000000, -0.0006417500000000, 0.0002864500000000 ] - [ -0.0016148800000000, 0.0024090900000000, -0.0014112700000000 ] - [ -0.0001768000000000, -0.0003056900000000, 0.0000593400000000 ] - [ -0.0007739300000000, 0.0011441600000000, 0.0019023400000000 ] - [ -0.0001898300000000, -0.0001876400000000, 0.0001548300000000 ] - [ 0.0001941800000000, -0.0000153700000000, -0.0001089100000000 ] - [ 0.0007069400000000, -0.0005812000000000, -0.0012423000000000 ] - [ 0.0002028400000000, 0.0001677900000000, -0.0001188200000000 ] - [ -0.0001585800000000, -0.0017449000000000, 0.0010169900000000 ] - [ 0.0000973100000000, -0.0001229800000000, 0.0012984400000000 ] - [ 0.0003970400000000, 0.0006982900000000, 0.0004095500000000 ] - [ 0.0003591900000000, -0.0004595200000000, -0.0009757100000000 ] - [ 0.0004528500000000, 0.0005993700000000, 0.0002514300000000 ] - [ 0.0009497500000000, 0.0008327800000000, -0.0001815100000000 ] - [ 0.0004705500000000, 0.0002434900000000, -0.0002250300000000 ] - [ 0.0005051000000000, 0.0022896000000000, -0.0005583700000000 ] - [ 0.0004572500000000, -0.0000003500000000, -0.0000483900000000 ] - [ 0.0011255500000000, -0.0001861400000000, -0.0004434400000000 ] - [ 0.0062190800000000, -0.0016026900000000, -0.0011842800000000 ] - [ 0.0009990000000000, -0.0000952900000000, -0.0002832400000000 ] - [ 0.0015351600000000, 0.0001434800000000, -0.0001694200000000 ] - [ 0.1028095300000000, 0.0365682400000000, -0.0652043700000000 ] - [ -0.0001654500000000, 0.0000417800000000, -0.0000847100000000 ] - [ 0.0000735000000000, 0.0001823900000000, 0.0004284500000000 ] - [ -0.0001901100000000, 0.0000518400000000, -0.0000569900000000 ] - [ 0.0008268600000000, -0.0006004700000000, -0.0006708600000000 ] - [ 0.0000866400000000, -0.0003728200000000, -0.0002536100000000 ] - [ -0.0000431800000000, -0.0000614600000000, 0.0001079300000000 ] - [ -0.0000921100000000, -0.0001561200000000, -0.0000687000000000 ] - [ -0.0009608200000000, -0.0000270500000000, -0.0000956800000000 ] - [ -0.0004854400000000, -0.0001712800000000, -0.0000115400000000 ] - [ -0.0006109000000000, 0.0000131400000000, -0.0000607900000000 ] - [ -0.0003379600000000, -0.0001779600000000, 0.0000727400000000 ] - [ 0.0002683200000000, -0.0001816300000000, -0.0000548100000000 ] - [ 0.0036981300000000, 0.0006058800000000, 0.0016701800000000 ] - [ 0.0002682500000000, -0.0001767700000000, -0.0000794900000000 ] - [ 0.0036983400000000, -0.0003260700000000, 0.0024583400000000 ] - [ 0.0001513900000000, -0.0001959600000000, 0.0001110600000000 ] - [ -0.0003625000000000, -0.0000248000000000, 0.0003466300000000 ] - [ 0.0001486700000000, -0.0001957500000000, 0.0000876300000000 ] - [ -0.0019870300000000, -0.0002981500000000, 0.0006129600000000 ] - [ -0.0024764900000000, 0.0001287900000000, -0.0006491100000000 ] - [ -0.0003005300000000, 0.0000230500000000, 0.0000326500000000 ] - [ -0.0011952800000000, 0.0001111200000000, 0.0000751100000000 ] - [ -0.0002761900000000, 0.0000499200000000, 0.0000519000000000 ] - [ 0.0005249600000000, -0.0001764100000000, 0.0001623200000000 ] - [ 0.0005263900000000, 0.0000479000000000, 0.0000054200000000 ] - [ 0.0005265000000000, 0.0002280600000000, -0.0000921800000000 ] - [ 0.0005253000000000, -0.0001443800000000, 0.0001447700000000 ] - [ -0.0000006400000000, 0.0000931300000000, 0.0002002700000000 ] - [ -0.0000006200000000, 0.0001299600000000, 0.0001175500000000 ] - [ -0.0001353800000000, 0.0001371400000000, 0.0000722200000000 ] - [ -0.0001349900000000, 0.0001026200000000, 0.0001874300000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000637500000000, -0.0013700500000000, 0.0004371800000000 ] - [ 0.0005985400000000, 0.0027488000000000, -0.0019172600000000 ] - [ 0.0000588100000000, -0.0013237300000000, 0.0003366200000000 ] - [ 0.0001380800000000, 0.0030389500000000, 0.0006226900000000 ] - [ -0.0002675900000000, 0.0053498300000000, 0.0009091200000000 ] - [ -0.0001031500000000, -0.0013713700000000, 0.0001479200000000 ] - [ 0.0000210000000000, 0.0020054000000000, 0.0007753100000000 ] - [ -0.0001161800000000, -0.0012010100000000, 0.0002019700000000 ] - [ -0.0012586500000000, -0.0048934600000000, 0.0011419000000000 ] - [ 0.0003884600000000, -0.0019238400000000, -0.0014309500000000 ] - [ -0.0004438700000000, -0.0003326700000000, -0.0008758100000000 ] - [ 0.0004558300000000, -0.0012673300000000, 0.0003104000000000 ] - [ 0.0004189200000000, 0.0146718900000000, -0.0019908800000000 ] - [ -0.0000147900000000, -0.0015096500000000, -0.0002242400000000 ] - [ 0.0013263800000000, 0.0044278200000000, -0.0003267300000000 ] - [ -0.0000175900000000, -0.0013114500000000, -0.0001036800000000 ] - [ 0.0005327400000000, -0.0013634100000000, 0.0004425000000000 ] - [ -0.0000856000000000, -0.0003638500000000, -0.0006716500000000 ] - [ 0.0010699600000000, -0.0018000400000000, -0.0010648100000000 ] - [ -0.0039691600000000, -0.0039490700000000, 0.0020935000000000 ] - [ 0.0000663500000000, -0.0009732000000000, -0.0002118700000000 ] - [ -0.0004521400000000, -0.0014329100000000, 0.0004610800000000 ] - [ 0.0001562300000000, 0.0001413100000000, 0.0008474600000000 ] - [ -0.0001726300000000, -0.0007883700000000, 0.0002998800000000 ] - [ 0.0001469700000000, -0.0013575400000000, -0.0003193800000000 ] - [ -0.0006447400000000, 0.0024067700000000, -0.0006087000000000 ] - [ 0.0002331300000000, -0.0014745100000000, -0.0004851800000000 ] - [ 0.0194121400000000, 0.0362063100000000, -0.0180771300000000 ] - [ -0.0002467500000000, -0.0012595600000000, 0.0006780300000000 ] - [ 0.0003505800000000, -0.0004936200000000, -0.0008175300000000 ] - [ -0.0002529900000000, -0.0009930100000000, -0.0001060700000000 ] - [ 0.0004395600000000, -0.0007376100000000, 0.0009186100000000 ] - [ -0.0002577200000000, -0.0014367200000000, -0.0003079600000000 ] - [ -0.0012786600000000, -0.0012901900000000, -0.0027559000000000 ] - [ -0.0002589100000000, -0.0011128700000000, -0.0004349000000000 ] - [ -0.0010972100000000, 0.0009451600000000, 0.0012823700000000 ] - [ 0.0065425400000000, 0.0012606700000000, 0.0036033500000000 ] - [ 0.0001453000000000, -0.0013185200000000, 0.0000647600000000 ] - [ 0.0023213300000000, 0.0015675300000000, -0.0012886800000000 ] - [ 0.0001522700000000, -0.0015399800000000, 0.0006290100000000 ] - [ -0.0005737900000000, 0.0016062700000000, 0.0006766200000000 ] - [ 0.0003771700000000, -0.0012424500000000, -0.0004210800000000 ] - [ -0.0038217400000000, 0.0014299000000000, -0.0062145500000000 ] - [ 0.0004497500000000, -0.0014472900000000, -0.0002032100000000 ] - [ -0.0004568100000000, -0.0018779700000000, 0.0000201700000000 ] - [ 0.0088308000000000, -0.0010601100000000, -0.0005419800000000 ] - [ -0.0003804100000000, -0.0012455300000000, 0.0005252000000000 ] - [ 0.0000506100000000, 0.0008497100000000, 0.0003208500000000 ] - [ -0.0005009100000000, 0.0014415300000000, 0.0005139900000000 ] - [ 0.0082787400000000, 0.0016397200000000, 0.0024075000000000 ] - [ -0.0004981200000000, 0.0013053100000000, 0.0004530000000000 ] - [ -0.0002212000000000, -0.0008728400000000, -0.0004608000000000 ] - [ 0.0008926100000000, 0.0006879400000000, 0.0002593900000000 ] - [ 0.0012193800000000, 0.0001099400000000, 0.0010130000000000 ] - [ 0.0008831900000000, 0.0005321600000000, 0.0003533700000000 ] - [ 0.0008471800000000, -0.0004641700000000, -0.0001222800000000 ] - [ -0.0001038600000000, -0.0026468300000000, -0.0012796600000000 ] - [ 0.0004448700000000, 0.0003094800000000, -0.0000278100000000 ] - [ -0.0012006900000000, -0.0046578700000000, 0.0006052100000000 ] - [ 0.0004307000000000, 0.0003832100000000, -0.0000503700000000 ] - [ 0.0001746900000000, 0.0007295700000000, -0.0000282000000000 ] - [ 0.0002475700000000, -0.0004530600000000, 0.0008031000000000 ] - [ 0.0002487200000000, 0.0007440200000000, 0.0002577700000000 ] - [ -0.0015055200000000, -0.0004897600000000, -0.0011633400000000 ] - [ -0.0020280300000000, 0.0068977500000000, -0.0114182700000000 ] - [ -0.0007997800000000, 0.0007951100000000, -0.0001289400000000 ] - [ -0.0011915900000000, -0.0004796100000000, 0.0016599800000000 ] - [ -0.0008622300000000, 0.0008115000000000, -0.0004223700000000 ] - [ -0.0006380500000000, 0.0002959500000000, 0.0001457200000000 ] - [ 0.0005987400000000, 0.0004055900000000, 0.0005614800000000 ] - [ -0.0005254000000000, 0.0000397100000000, -0.0000065100000000 ] - [ -0.0003478200000000, -0.0003149600000000, -0.0000455700000000 ] - [ -0.0004651100000000, 0.0015764500000000, -0.0005190100000000 ] - [ -0.0082184500000000, -0.0006494200000000, 0.0046091300000000 ] - [ -0.0004696500000000, 0.0013583800000000, -0.0005054700000000 ] - [ -0.0008371100000000, -0.0007548700000000, -0.0001382800000000 ] - [ -0.0007444800000000, -0.0006610600000000, 0.0001516900000000 ] - [ -0.0008559200000000, 0.0005576100000000, 0.0003244400000000 ] - [ 0.0002715100000000, -0.0009172000000000, 0.0009384100000000 ] - [ -0.0008229800000000, 0.0006638200000000, 0.0002894700000000 ] - [ -0.0001264900000000, 0.0010171300000000, -0.0001657400000000 ] - [ -0.0017153600000000, 0.0003857400000000, 0.0008689000000000 ] - [ -0.0003651200000000, 0.0001064100000000, -0.0000408400000000 ] - [ -0.0005662400000000, -0.0004918700000000, -0.0004770500000000 ] - [ 0.0126188200000000, 0.0083625400000000, -0.0015662700000000 ] - [ -0.0002845800000000, 0.0009299700000000, -0.0000775900000000 ] - [ 0.0000553700000000, -0.0007795800000000, -0.0000153400000000 ] - [ -0.0001797200000000, 0.0006251400000000, -0.0001234300000000 ] - [ 0.0013076500000000, -0.0028569100000000, 0.0001554200000000 ] - [ 0.0003982200000000, 0.0003455600000000, 0.0000654700000000 ] - [ 0.0010305500000000, -0.0032990900000000, 0.0020000900000000 ] - [ 0.0004097300000000, 0.0003607600000000, 0.0000222700000000 ] - [ -0.0025353800000000, -0.0003353700000000, 0.0000398000000000 ] - [ -0.0000985800000000, 0.0008108500000000, 0.0001705100000000 ] - [ -0.0003530500000000, -0.0007197000000000, 0.0000467500000000 ] - [ -0.0000729100000000, 0.0006205800000000, -0.0000115500000000 ] - [ 0.0000788900000000, 0.0007461300000000, -0.0001616600000000 ] - [ 0.0000153700000000, -0.0002944500000000, 0.0007597800000000 ] - [ 0.0000481500000000, 0.0006639600000000, 0.0000258800000000 ] - [ 0.0019950900000000, 0.0000371800000000, -0.0020745900000000 ] - [ 0.0013580100000000, 0.0008498100000000, -0.0008339100000000 ] - [ 0.0003732100000000, 0.0012955800000000, 0.0007418000000000 ] - [ 0.0007226100000000, 0.0010722500000000, 0.0014187000000000 ] - [ 0.0002984000000000, 0.0012855400000000, 0.0002452100000000 ] - [ -0.0005658200000000, 0.0009877200000000, -0.0011805700000000 ] - [ 0.0005713300000000, 0.0011350500000000, -0.0002749300000000 ] - [ 0.0001106000000000, 0.0004215900000000, 0.0001772200000000 ] - [ 0.0007632400000000, 0.0015711100000000, -0.0006669900000000 ] - [ 0.0007524100000000, 0.0010120300000000, -0.0001756700000000 ] - [ 0.0007959900000000, 0.0238015800000000, -0.0041337900000000 ] - [ 0.0008234000000000, 0.0006822600000000, -0.0004041900000000 ] - [ 0.0006895700000000, -0.0003148800000000, -0.0002066600000000 ] - [ -0.0377646400000000, -0.0844147300000000, 0.0331901700000000 ] - [ -0.0001475600000000, 0.0006413300000000, -0.0001588100000000 ] - [ -0.0002854400000000, -0.0009739400000000, -0.0002827400000000 ] - [ -0.0001571800000000, 0.0005505900000000, -0.0001666700000000 ] - [ -0.0007093800000000, 0.0015939500000000, 0.0004730200000000 ] - [ -0.0004734700000000, 0.0020395500000000, 0.0006193200000000 ] - [ -0.0001684500000000, 0.0001767100000000, -0.0003116700000000 ] - [ -0.0002606400000000, 0.0001141200000000, -0.0001127800000000 ] - [ -0.0001308000000000, 0.0002951700000000, -0.0000399900000000 ] - [ -0.0002780100000000, 0.0002667700000000, 0.0001230500000000 ] - [ -0.0000922200000000, -0.0000713100000000, 0.0002156600000000 ] - [ -0.0002835000000000, 0.0000828600000000, -0.0000605200000000 ] - [ 0.0002824900000000, 0.0003552800000000, 0.0000030600000000 ] - [ 0.0004107700000000, -0.0014901700000000, 0.0058173300000000 ] - [ 0.0002870500000000, 0.0003551700000000, 0.0000400100000000 ] - [ -0.0005226900000000, -0.0014815500000000, -0.0081330500000000 ] - [ 0.0003015400000000, 0.0003010900000000, -0.0000254600000000 ] - [ 0.0001298700000000, -0.0008707700000000, 0.0002428200000000 ] - [ 0.0003008000000000, 0.0003186200000000, 0.0000034700000000 ] - [ 0.0004046400000000, -0.0011270800000000, -0.0002969700000000 ] - [ -0.0002347000000000, -0.0013594800000000, 0.0001088100000000 ] - [ -0.0001289100000000, 0.0005726800000000, 0.0001699600000000 ] - [ -0.0002157100000000, -0.0005661400000000, 0.0000464600000000 ] - [ -0.0001556700000000, 0.0005100600000000, 0.0001304800000000 ] - [ -0.0000354200000000, 0.0012163200000000, -0.0005604800000000 ] - [ 0.0003337500000000, 0.0004088400000000, 0.0004303300000000 ] - [ 0.0001542400000000, 0.0004101400000000, 0.0001043300000000 ] - [ -0.0000763200000000, 0.0012202400000000, -0.0014146400000000 ] - [ 0.0002340300000000, 0.0003055800000000, -0.0000492500000000 ] - [ 0.0001988300000000, 0.0003041100000000, 0.0002007700000000 ] - [ 0.0002076800000000, 0.0003830300000000, 0.0002313800000000 ] - [ 0.0002445000000000, 0.0003818300000000, -0.0000605700000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001249600000000, 0.0013329800000000, 0.0001160200000000 ] - [ -0.0004267500000000, -0.0027897500000000, 0.0024888200000000 ] - [ 0.0001306900000000, 0.0012863100000000, 0.0002194400000000 ] - [ 0.0000503600000000, -0.0030662000000000, -0.0000702800000000 ] - [ 0.0000845700000000, -0.0053228600000000, -0.0003441900000000 ] - [ -0.0000875000000000, 0.0014072600000000, 0.0004067800000000 ] - [ -0.0002099800000000, -0.0019716400000000, -0.0002206000000000 ] - [ -0.0000744500000000, 0.0012374400000000, 0.0003532700000000 ] - [ 0.0010751200000000, 0.0048579400000000, -0.0017088400000000 ] - [ -0.0005708000000000, 0.0018850800000000, 0.0008651200000000 ] - [ 0.0002581000000000, 0.0002938300000000, 0.0003242100000000 ] - [ -0.0006399800000000, 0.0012294600000000, -0.0008583100000000 ] - [ -0.0005303400000000, -0.0146336100000000, 0.0013128700000000 ] - [ -0.0001741300000000, 0.0015452600000000, -0.0003318900000000 ] - [ -0.0015142000000000, -0.0044010600000000, -0.0002306800000000 ] - [ -0.0001705000000000, 0.0013473000000000, -0.0004494900000000 ] - [ -0.0003443300000000, 0.0013991500000000, -0.0009987400000000 ] - [ 0.0002751400000000, 0.0004105600000000, 0.0001164400000000 ] - [ -0.0008871500000000, 0.0018414700000000, 0.0005160500000000 ] - [ 0.0041172200000000, 0.0039653600000000, -0.0026303100000000 ] - [ -0.0002583300000000, 0.0009334500000000, 0.0007688200000000 ] - [ 0.0002594500000000, 0.0013972800000000, 0.0000923700000000 ] - [ -0.0003462200000000, -0.0001835800000000, -0.0002936900000000 ] - [ -0.0000183300000000, 0.0007552500000000, 0.0002557900000000 ] - [ 0.0000430200000000, 0.0013199800000000, -0.0002363900000000 ] - [ 0.0008587700000000, -0.0024396500000000, 0.0000841200000000 ] - [ -0.0000443300000000, 0.0014373900000000, -0.0000690200000000 ] - [ -0.0178724100000000, -0.0352571000000000, 0.0163082600000000 ] - [ 0.0004361100000000, 0.0012950200000000, -0.0001264200000000 ] - [ -0.0001597000000000, 0.0005407600000000, 0.0013688300000000 ] - [ 0.0004430700000000, 0.0010276400000000, 0.0006630000000000 ] - [ -0.0002487400000000, 0.0007775200000000, -0.0003605200000000 ] - [ -0.0003560000000000, 0.0014348500000000, -0.0003919200000000 ] - [ 0.0006606100000000, 0.0013046900000000, 0.0020494200000000 ] - [ -0.0003541300000000, 0.0011092900000000, -0.0002623900000000 ] - [ 0.0004795300000000, -0.0009391400000000, -0.0019721200000000 ] - [ -0.0059359700000000, -0.0012788200000000, -0.0029122900000000 ] - [ 0.0004658600000000, 0.0013209400000000, 0.0006316400000000 ] - [ -0.0017303200000000, -0.0015937900000000, 0.0019883000000000 ] - [ 0.0004583100000000, 0.0015396500000000, 0.0000711600000000 ] - [ 0.0011889000000000, -0.0016218000000000, -0.0013738700000000 ] - [ 0.0002379300000000, 0.0012422300000000, -0.0002798400000000 ] - [ 0.0044404400000000, -0.0014532300000000, 0.0055324700000000 ] - [ 0.0001652500000000, 0.0014439600000000, -0.0004958900000000 ] - [ -0.0001545700000000, 0.0018807600000000, 0.0006808900000000 ] - [ -0.0093707000000000, 0.0011428900000000, 0.0011984800000000 ] - [ -0.0002328500000000, 0.0012457600000000, 0.0001742500000000 ] - [ -0.0006676200000000, -0.0008401400000000, 0.0003880800000000 ] - [ -0.0004044200000000, -0.0003908600000000, 0.0000214500000000 ] - [ -0.0091304200000000, -0.0006098500000000, -0.0018578900000000 ] - [ -0.0004054100000000, -0.0002484800000000, 0.0000855300000000 ] - [ -0.0006823900000000, 0.0019292700000000, 0.0009987700000000 ] - [ 0.0007881000000000, -0.0006880300000000, 0.0003546900000000 ] - [ 0.0004641200000000, -0.0001170300000000, -0.0004007000000000 ] - [ 0.0007918500000000, -0.0005316800000000, 0.0002587900000000 ] - [ 0.0008234500000000, 0.0004609600000000, 0.0007320600000000 ] - [ 0.0010028000000000, 0.0015987300000000, 0.0007397800000000 ] - [ 0.0004596900000000, -0.0013636300000000, -0.0005083200000000 ] - [ 0.0020544100000000, 0.0036294400000000, -0.0011030600000000 ] - [ 0.0004743200000000, -0.0014357800000000, -0.0004864200000000 ] - [ 0.0001164100000000, -0.0007291800000000, 0.0002212900000000 ] - [ 0.0000394800000000, 0.0004453400000000, -0.0006264100000000 ] - [ 0.0000360700000000, -0.0007438300000000, -0.0000773000000000 ] - [ 0.0017763100000000, 0.0004787800000000, 0.0013368900000000 ] - [ 0.0003546400000000, -0.0069462900000000, 0.0109611900000000 ] - [ -0.0008785300000000, -0.0007950200000000, -0.0004820200000000 ] - [ -0.0004836000000000, 0.0004794400000000, -0.0022952500000000 ] - [ -0.0008178500000000, -0.0008103800000000, -0.0001917900000000 ] - [ -0.0002661700000000, -0.0013480000000000, 0.0003918900000000 ] - [ -0.0014913400000000, -0.0014646000000000, -0.0000143500000000 ] - [ -0.0003783400000000, -0.0010950500000000, 0.0005466000000000 ] - [ -0.0005555600000000, -0.0007485100000000, 0.0005854900000000 ] - [ -0.0004393200000000, -0.0005202800000000, -0.0000218900000000 ] - [ 0.0073192300000000, 0.0016273500000000, -0.0051363100000000 ] - [ -0.0004317000000000, -0.0002931900000000, -0.0000406900000000 ] - [ -0.0000662600000000, 0.0018078900000000, -0.0004032800000000 ] - [ -0.0009393800000000, 0.0006651300000000, 0.0004625400000000 ] - [ -0.0008166600000000, -0.0005589100000000, 0.0002876000000000 ] - [ -0.0019586100000000, 0.0009236100000000, -0.0003293200000000 ] - [ -0.0008565700000000, -0.0006644300000000, 0.0003241000000000 ] - [ -0.0007790200000000, -0.0020741600000000, -0.0003719500000000 ] - [ 0.0007936900000000, -0.0014417400000000, -0.0013932300000000 ] - [ -0.0005362100000000, -0.0011703900000000, -0.0005029700000000 ] - [ -0.0003385100000000, -0.0005689700000000, -0.0000652700000000 ] - [ -0.0130872400000000, -0.0084380000000000, 0.0014330500000000 ] - [ -0.0000006600000000, -0.0009299400000000, -0.0001002900000000 ] - [ -0.0003389900000000, 0.0007841200000000, -0.0001599100000000 ] - [ -0.0001091500000000, -0.0006262100000000, -0.0000641300000000 ] - [ -0.0003932100000000, 0.0018199700000000, 0.0003701400000000 ] - [ 0.0005044500000000, -0.0014055200000000, 0.0004774100000000 ] - [ -0.0001135900000000, 0.0022587200000000, -0.0014535900000000 ] - [ 0.0004956900000000, -0.0014125000000000, 0.0005144700000000 ] - [ 0.0022661600000000, 0.0003356400000000, 0.0001497400000000 ] - [ -0.0001856500000000, -0.0008112400000000, 0.0000094000000000 ] - [ 0.0000693400000000, 0.0007251800000000, 0.0001356100000000 ] - [ -0.0002109000000000, -0.0006214000000000, 0.0001890300000000 ] - [ 0.0002044400000000, -0.0007462700000000, -0.0000145500000000 ] - [ 0.0002660900000000, 0.0002854800000000, -0.0009403100000000 ] - [ 0.0002390100000000, -0.0006639100000000, -0.0002093500000000 ] - [ -0.0016931100000000, -0.0000416600000000, 0.0018745900000000 ] - [ -0.0004526300000000, 0.0002016700000000, 0.0013700100000000 ] - [ 0.0005289300000000, -0.0002395300000000, -0.0002013600000000 ] - [ 0.0001804900000000, -0.0000172000000000, -0.0008853800000000 ] - [ 0.0006040100000000, -0.0002336100000000, 0.0002898400000000 ] - [ 0.0014729500000000, 0.0000705100000000, 0.0006412500000000 ] - [ 0.0003345600000000, -0.0000843300000000, -0.0002627100000000 ] - [ 0.0007981100000000, 0.0006370400000000, -0.0007192600000000 ] - [ 0.0001452600000000, -0.0005168300000000, 0.0001280800000000 ] - [ 0.0009216100000000, -0.0010147300000000, -0.0004369400000000 ] - [ 0.0008907000000000, -0.0232165700000000, 0.0034336500000000 ] - [ 0.0008415600000000, -0.0006824200000000, -0.0002063300000000 ] - [ 0.0009866000000000, 0.0003051400000000, -0.0004126200000000 ] - [ 0.0360379900000000, 0.0833704800000000, -0.0320831600000000 ] - [ -0.0002941900000000, -0.0004118400000000, 0.0000199300000000 ] - [ -0.0001550400000000, 0.0012092000000000, 0.0001362500000000 ] - [ -0.0002843200000000, -0.0003195800000000, 0.0000271400000000 ] - [ 0.0002664700000000, -0.0018447300000000, -0.0006111900000000 ] - [ 0.0000289700000000, -0.0022508800000000, -0.0007512300000000 ] - [ -0.0002732100000000, -0.0004075700000000, 0.0001708200000000 ] - [ -0.0001802800000000, -0.0003473900000000, -0.0000302100000000 ] - [ -0.0003116500000000, -0.0005273800000000, 0.0001796500000000 ] - [ -0.0001634500000000, -0.0004994600000000, 0.0000176900000000 ] - [ -0.0003504300000000, -0.0001590700000000, -0.0000775200000000 ] - [ -0.0001583400000000, -0.0003159100000000, 0.0001991700000000 ] - [ 0.0001591500000000, -0.0005869900000000, -0.0001435100000000 ] - [ 0.0000136900000000, 0.0012110400000000, -0.0060055400000000 ] - [ 0.0001543100000000, -0.0005864400000000, -0.0001815800000000 ] - [ 0.0009619500000000, 0.0012198100000000, 0.0079680400000000 ] - [ 0.0001398200000000, -0.0005332900000000, 0.0001646800000000 ] - [ 0.0003128700000000, 0.0006391500000000, -0.0001044600000000 ] - [ 0.0001406200000000, -0.0005507800000000, 0.0001355000000000 ] - [ 0.0000359000000000, 0.0008936300000000, 0.0004374400000000 ] - [ -0.0002026400000000, 0.0015933300000000, 0.0000336900000000 ] - [ -0.0003127900000000, -0.0003421700000000, -0.0000286400000000 ] - [ -0.0002254900000000, 0.0007961600000000, 0.0000965200000000 ] - [ -0.0002860600000000, -0.0002791300000000, 0.0000102500000000 ] - [ 0.0004773700000000, -0.0009847900000000, 0.0004225700000000 ] - [ 0.0001091500000000, -0.0001798200000000, -0.0005648400000000 ] - [ 0.0002871200000000, -0.0001781400000000, -0.0002451500000000 ] - [ 0.0005152900000000, -0.0009811000000000, 0.0012604200000000 ] - [ 0.0002070600000000, -0.0000730200000000, 0.0001908000000000 ] - [ 0.0002429800000000, -0.0000757000000000, -0.0000609300000000 ] - [ 0.0002334400000000, -0.0001511600000000, -0.0000907500000000 ] - [ 0.0001975300000000, -0.0001521400000000, 0.0002011600000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001552500000000, 0.0003057200000000, 0.0002666800000000 ] - [ 0.0022296800000000, -0.0007683100000000, -0.0012991600000000 ] - [ 0.0001476400000000, 0.0001693600000000, 0.0002573000000000 ] - [ -0.0003090600000000, 0.0008278300000000, 0.0000899500000000 ] - [ 0.0026310900000000, -0.0006895200000000, 0.0053817200000000 ] - [ -0.0000670700000000, 0.0002776800000000, 0.0003929000000000 ] - [ -0.0000389700000000, -0.0001632200000000, -0.0025258800000000 ] - [ -0.0000427700000000, 0.0002471900000000, 0.0001896100000000 ] - [ 0.0018473500000000, 0.0041495500000000, 0.0014524900000000 ] - [ -0.0004110300000000, -0.0000105200000000, 0.0001681100000000 ] - [ -0.0014740200000000, -0.0017010300000000, -0.0015505000000000 ] - [ -0.0003581300000000, 0.0004365800000000, -0.0006501400000000 ] - [ -0.0265763200000000, -0.0059223900000000, 0.0477301000000000 ] - [ -0.0001371800000000, 0.0003213300000000, -0.0002397700000000 ] - [ -0.0048284200000000, -0.0035908900000000, -0.0067939300000000 ] - [ -0.0001608300000000, 0.0002819000000000, -0.0003776700000000 ] - [ -0.0001686700000000, 0.0009167300000000, -0.0014418100000000 ] - [ -0.0001032500000000, -0.0005765700000000, -0.0008988000000000 ] - [ -0.0005636200000000, -0.0005408400000000, 0.0007676700000000 ] - [ 0.0009440500000000, 0.0019650400000000, -0.0001429600000000 ] - [ 0.0002842500000000, 0.0000297400000000, 0.0019666800000000 ] - [ 0.0000683300000000, 0.0002678400000000, 0.0005490300000000 ] - [ 0.0000607000000000, -0.0006617900000000, -0.0013071300000000 ] - [ 0.0000668800000000, 0.0002046800000000, -0.0000413900000000 ] - [ 0.0000552000000000, 0.0003107000000000, -0.0003921700000000 ] - [ -0.0038013200000000, -0.0014768300000000, -0.0070922100000000 ] - [ -0.0000119200000000, 0.0001881000000000, -0.0000992700000000 ] - [ -0.0102259400000000, -0.0111863400000000, 0.0226334900000000 ] - [ 0.0004986400000000, 0.0007777500000000, 0.0003129800000000 ] - [ 0.0002361200000000, -0.0006251800000000, 0.0003457600000000 ] - [ 0.0002353100000000, -0.0002184600000000, 0.0002193700000000 ] - [ 0.0002209600000000, 0.0005584400000000, 0.0001694600000000 ] - [ -0.0003110900000000, 0.0002859400000000, -0.0000890800000000 ] - [ -0.0001082600000000, -0.0002440300000000, 0.0011803100000000 ] - [ -0.0002574400000000, 0.0000076500000000, -0.0005665300000000 ] - [ 0.0007762000000000, 0.0008986100000000, -0.0023253200000000 ] - [ -0.0079369700000000, 0.0014905400000000, -0.0008677500000000 ] - [ 0.0002901000000000, 0.0001755900000000, 0.0004680400000000 ] - [ 0.0018989700000000, -0.0069526700000000, -0.0038016200000000 ] - [ 0.0003332800000000, 0.0004702600000000, 0.0001982500000000 ] - [ 0.0013629500000000, 0.0007226200000000, -0.0029986800000000 ] - [ 0.0003208000000000, 0.0001121800000000, -0.0004992000000000 ] - [ 0.0009609500000000, -0.0024491100000000, 0.0048935000000000 ] - [ 0.0003125300000000, 0.0003067100000000, -0.0002213700000000 ] - [ -0.0003586400000000, 0.0005633600000000, 0.0008480800000000 ] - [ -0.0048949000000000, -0.0025427700000000, 0.0058386800000000 ] - [ -0.0002739000000000, 0.0002108000000000, -0.0000422200000000 ] - [ -0.0000608800000000, 0.0004054600000000, -0.0022236500000000 ] - [ -0.0004625400000000, 0.0003514600000000, 0.0001374900000000 ] - [ 0.0009733800000000, 0.0011385100000000, -0.0031661300000000 ] - [ -0.0004260600000000, 0.0004215300000000, 0.0003186700000000 ] - [ -0.0005726900000000, 0.0007194200000000, 0.0019066100000000 ] - [ 0.0007503000000000, -0.0001817500000000, 0.0002595600000000 ] - [ -0.0000590300000000, 0.0004706800000000, 0.0002019000000000 ] - [ 0.0008045000000000, -0.0000079000000000, 0.0003348200000000 ] - [ 0.0005495700000000, -0.0002484100000000, 0.0005229700000000 ] - [ 0.0023643100000000, -0.0003382500000000, 0.0014118900000000 ] - [ 0.0004688700000000, -0.0006716700000000, -0.0002787700000000 ] - [ -0.0138534400000000, 0.0038232900000000, 0.0055661600000000 ] - [ 0.0004473400000000, -0.0007307800000000, -0.0003424200000000 ] - [ 0.0001286400000000, -0.0002885200000000, 0.0002170100000000 ] - [ 0.0000304200000000, 0.0006355700000000, 0.0009778700000000 ] - [ 0.0000728200000000, -0.0000554700000000, -0.0000672500000000 ] - [ 0.0005620600000000, -0.0001351800000000, -0.0007468800000000 ] - [ 0.0003283900000000, -0.0121977300000000, 0.0099695900000000 ] - [ -0.0008208400000000, -0.0000954200000000, -0.0003778800000000 ] - [ 0.0000361400000000, 0.0033525400000000, 0.0026496800000000 ] - [ -0.0007933200000000, -0.0002391900000000, -0.0002366400000000 ] - [ -0.0004367800000000, -0.0004879000000000, -0.0002121400000000 ] - [ -0.0009960600000000, -0.0006155300000000, -0.0003709900000000 ] - [ -0.0004011500000000, -0.0005679900000000, 0.0007201800000000 ] - [ -0.0003745600000000, -0.0008699000000000, 0.0009173200000000 ] - [ -0.0004358200000000, 0.0002598100000000, -0.0002712700000000 ] - [ -0.0084024300000000, 0.0067598800000000, -0.0006006100000000 ] - [ -0.0004671600000000, 0.0003731900000000, -0.0001640100000000 ] - [ 0.0004022000000000, -0.0000081900000000, 0.0011548700000000 ] - [ -0.0013590000000000, -0.0000638400000000, 0.0011701000000000 ] - [ -0.0008809200000000, -0.0000705000000000, 0.0003687900000000 ] - [ -0.0020258600000000, 0.0009080300000000, -0.0009047100000000 ] - [ -0.0008673400000000, -0.0001468800000000, 0.0002564600000000 ] - [ -0.0005800100000000, -0.0013062900000000, -0.0005861800000000 ] - [ 0.0001807800000000, 0.0000955800000000, -0.0008295700000000 ] - [ -0.0004485400000000, -0.0004794900000000, -0.0000606600000000 ] - [ -0.0005130500000000, -0.0005961800000000, 0.0001058200000000 ] - [ -0.0059126700000000, -0.0045380800000000, -0.0036095400000000 ] - [ -0.0001128700000000, -0.0001072800000000, -0.0001785000000000 ] - [ 0.0006489200000000, 0.0002473900000000, 0.0016097100000000 ] - [ -0.0001010900000000, -0.0001197500000000, 0.0000081400000000 ] - [ -0.0016912700000000, -0.0009419200000000, 0.0021321700000000 ] - [ 0.0004563000000000, -0.0006770100000000, 0.0003203700000000 ] - [ 0.0038373200000000, 0.0008961800000000, 0.0005282300000000 ] - [ 0.0004618500000000, -0.0007016800000000, 0.0003046100000000 ] - [ 0.0016151700000000, 0.0000289500000000, -0.0021253200000000 ] - [ -0.0001464300000000, -0.0001480200000000, -0.0000023200000000 ] - [ -0.0010872600000000, 0.0009213100000000, 0.0024014900000000 ] - [ -0.0001840300000000, -0.0001659800000000, 0.0001899000000000 ] - [ 0.0002455700000000, -0.0003044500000000, -0.0000868200000000 ] - [ 0.0009524900000000, 0.0009541700000000, -0.0000775900000000 ] - [ 0.0001451700000000, 0.0001489500000000, -0.0001075800000000 ] - [ -0.0011765900000000, -0.0019302900000000, 0.0004607400000000 ] - [ -0.0005646100000000, -0.0001396200000000, 0.0009171300000000 ] - [ 0.0004439100000000, 0.0005881500000000, 0.0002866500000000 ] - [ 0.0007203100000000, 0.0008629200000000, -0.0004070200000000 ] - [ 0.0005102400000000, 0.0003019000000000, 0.0002255500000000 ] - [ 0.0017307600000000, -0.0002121400000000, 0.0008881300000000 ] - [ 0.0004794100000000, 0.0005034800000000, -0.0001529100000000 ] - [ 0.0001467700000000, 0.0022127700000000, -0.0011254200000000 ] - [ 0.0003248000000000, 0.0000720400000000, -0.0002743000000000 ] - [ 0.0009682700000000, -0.0001751000000000, -0.0005068700000000 ] - [ 0.0021814000000000, -0.0061605800000000, -0.0036498000000000 ] - [ 0.0008427800000000, -0.0001773800000000, -0.0001203000000000 ] - [ 0.0007556600000000, 0.0007882900000000, 0.0014865000000000 ] - [ 0.0653468600000000, 0.0325647400000000, -0.1217038100000000 ] - [ -0.0002052600000000, 0.0000247200000000, -0.0000953300000000 ] - [ -0.0007197100000000, -0.0000977900000000, 0.0031644200000000 ] - [ -0.0002336000000000, 0.0000167700000000, -0.0000161700000000 ] - [ 0.0003809900000000, -0.0006556000000000, -0.0013498200000000 ] - [ -0.0000386600000000, -0.0008064000000000, -0.0004180400000000 ] - [ -0.0003998400000000, 0.0001239800000000, 0.0009614100000000 ] - [ -0.0002223900000000, -0.0000720800000000, 0.0000867500000000 ] - [ -0.0003882600000000, -0.0002238300000000, -0.0001573400000000 ] - [ -0.0003018500000000, -0.0000632400000000, -0.0000428800000000 ] - [ -0.0003502200000000, 0.0000308200000000, 0.0001980000000000 ] - [ -0.0002178200000000, -0.0002442700000000, 0.0001655500000000 ] - [ 0.0002118900000000, -0.0002265700000000, -0.0000850600000000 ] - [ 0.0027053000000000, 0.0080484500000000, 0.0207747700000000 ] - [ 0.0002362000000000, -0.0001892000000000, -0.0000845200000000 ] - [ 0.0020133100000000, -0.0059218400000000, 0.0202926800000000 ] - [ 0.0001794100000000, -0.0002104900000000, 0.0001197300000000 ] - [ -0.0000541700000000, 0.0000610000000000, 0.0006394500000000 ] - [ 0.0002023500000000, -0.0001817700000000, 0.0000562400000000 ] - [ -0.0003268400000000, -0.0004798300000000, -0.0005769100000000 ] - [ -0.0009446200000000, 0.0000807200000000, -0.0004201200000000 ] - [ -0.0002588800000000, 0.0000148000000000, 0.0000255300000000 ] - [ -0.0002134100000000, 0.0001410400000000, 0.0007675700000000 ] - [ -0.0002394000000000, 0.0000542300000000, 0.0000794700000000 ] - [ 0.0004321200000000, -0.0012280900000000, 0.0002674200000000 ] - [ 0.0001981100000000, 0.0002910700000000, -0.0002134800000000 ] - [ 0.0002972200000000, 0.0006108100000000, -0.0002094000000000 ] - [ 0.0004540800000000, -0.0003787300000000, 0.0002726200000000 ] - [ 0.0001750500000000, -0.0000164100000000, 0.0002586900000000 ] - [ 0.0000909200000000, 0.0002349500000000, 0.0002579600000000 ] - [ 0.0001030500000000, 0.0002453900000000, -0.0000674300000000 ] - [ 0.0002180500000000, -0.0000465000000000, -0.0000665500000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000333500000000, -0.0003387700000000, 0.0002883600000000 ] - [ -0.0020380700000000, 0.0007164700000000, 0.0018859100000000 ] - [ 0.0000405300000000, -0.0002023500000000, 0.0002956100000000 ] - [ 0.0005035000000000, -0.0008751700000000, 0.0004487900000000 ] - [ -0.0028009600000000, 0.0006947500000000, -0.0048521800000000 ] - [ -0.0001225600000000, -0.0002362500000000, 0.0001616900000000 ] - [ -0.0001558000000000, 0.0001957200000000, 0.0030784300000000 ] - [ -0.0001466600000000, -0.0002067000000000, 0.0003645900000000 ] - [ -0.0020084500000000, -0.0041781400000000, -0.0019765800000000 ] - [ 0.0002218700000000, -0.0000187600000000, -0.0007134800000000 ] - [ 0.0012950000000000, 0.0016756400000000, 0.0009908000000000 ] - [ 0.0001677400000000, -0.0004736500000000, 0.0000883500000000 ] - [ 0.0239447800000000, 0.0053394000000000, -0.0455566200000000 ] - [ -0.0000506100000000, -0.0002794200000000, -0.0003143300000000 ] - [ 0.0046850200000000, 0.0036587000000000, 0.0062487600000000 ] - [ -0.0000278300000000, -0.0002410700000000, -0.0001797400000000 ] - [ 0.0003536500000000, -0.0008678000000000, 0.0008830800000000 ] - [ 0.0002856400000000, 0.0006043100000000, 0.0003495200000000 ] - [ 0.0007524400000000, 0.0005797700000000, -0.0013266800000000 ] - [ -0.0007299600000000, -0.0019077700000000, -0.0004367300000000 ] - [ -0.0004733400000000, -0.0000695200000000, -0.0014159000000000 ] - [ -0.0002551200000000, -0.0002965700000000, 0.0000024100000000 ] - [ -0.0002530100000000, 0.0006292100000000, 0.0018581600000000 ] - [ -0.0002569800000000, -0.0002415800000000, 0.0005964200000000 ] - [ 0.0001336100000000, -0.0003433200000000, -0.0001633700000000 ] - [ 0.0039379000000000, 0.0014201900000000, 0.0065115300000000 ] - [ 0.0002008900000000, -0.0002212400000000, -0.0004569400000000 ] - [ 0.0113020400000000, 0.0120658000000000, -0.0237471000000000 ] - [ -0.0003086600000000, -0.0007372600000000, 0.0002457000000000 ] - [ -0.0000447500000000, 0.0006653900000000, 0.0002208800000000 ] - [ -0.0000465800000000, 0.0002585900000000, 0.0003330200000000 ] - [ -0.0000329600000000, -0.0005205300000000, 0.0003764300000000 ] - [ -0.0003035600000000, -0.0002839300000000, -0.0006080100000000 ] - [ -0.0005060000000000, 0.0002798500000000, -0.0018351900000000 ] - [ -0.0003571500000000, -0.0000040100000000, -0.0001352200000000 ] - [ -0.0013958800000000, -0.0009126400000000, 0.0016167400000000 ] - [ 0.0084961200000000, -0.0014914000000000, 0.0015900900000000 ] - [ 0.0003225800000000, -0.0001698100000000, 0.0002327000000000 ] - [ -0.0013050000000000, 0.0069633700000000, 0.0044879000000000 ] - [ 0.0002803300000000, -0.0004632700000000, 0.0004969300000000 ] - [ -0.0007404800000000, -0.0007187200000000, 0.0023009200000000 ] - [ 0.0002939000000000, -0.0001112000000000, -0.0001989200000000 ] - [ -0.0003632800000000, 0.0024401800000000, -0.0056233200000000 ] - [ 0.0003002800000000, -0.0003035100000000, -0.0004801500000000 ] - [ -0.0002547400000000, -0.0005588400000000, -0.0001497600000000 ] - [ 0.0042270500000000, 0.0025661900000000, -0.0051473900000000 ] - [ -0.0003385500000000, -0.0002038100000000, 0.0007406600000000 ] - [ -0.0005327400000000, -0.0004245200000000, 0.0029257900000000 ] - [ -0.0004435900000000, 0.0006965600000000, 0.0003945600000000 ] - [ -0.0019810300000000, -0.0001472600000000, 0.0036482500000000 ] - [ -0.0004790000000000, 0.0006285600000000, 0.0002153500000000 ] - [ -0.0003241700000000, 0.0003422800000000, -0.0013682000000000 ] - [ 0.0009305300000000, 0.0001806200000000, 0.0003534200000000 ] - [ 0.0017332700000000, -0.0004796700000000, 0.0003992700000000 ] - [ 0.0008748700000000, 0.0000061800000000, 0.0002786500000000 ] - [ 0.0011286900000000, 0.0002517700000000, 0.0000944600000000 ] - [ -0.0014409800000000, -0.0007085400000000, -0.0019443000000000 ] - [ 0.0004385900000000, -0.0003761500000000, -0.0002533500000000 ] - [ 0.0149191900000000, -0.0048879600000000, -0.0061043500000000 ] - [ 0.0004590900000000, -0.0003208200000000, -0.0001905300000000 ] - [ 0.0001545400000000, 0.0002859000000000, -0.0000381800000000 ] - [ 0.0002433200000000, -0.0006314600000000, -0.0008136100000000 ] - [ 0.0002109800000000, 0.0000537600000000, 0.0002475200000000 ] - [ -0.0002707400000000, 0.0001383000000000, 0.0009381000000000 ] - [ -0.0020140600000000, 0.0119826100000000, -0.0104193500000000 ] - [ -0.0008674100000000, 0.0000929100000000, -0.0002397400000000 ] - [ -0.0017161200000000, -0.0033882900000000, -0.0032929300000000 ] - [ -0.0008914100000000, 0.0002371200000000, -0.0003777500000000 ] - [ -0.0004689500000000, -0.0005642900000000, 0.0007474700000000 ] - [ 0.0000843100000000, -0.0004443500000000, 0.0009038000000000 ] - [ -0.0005025400000000, -0.0004897900000000, -0.0001813400000000 ] - [ -0.0005292700000000, -0.0001803700000000, -0.0003798400000000 ] - [ -0.0004696700000000, 0.0007918500000000, -0.0002668600000000 ] - [ 0.0075163600000000, -0.0057082200000000, -0.0000081400000000 ] - [ -0.0004383700000000, 0.0006776700000000, -0.0003729800000000 ] - [ -0.0013246700000000, 0.0010669200000000, -0.0016932100000000 ] - [ -0.0003241000000000, 0.0000632200000000, -0.0005563400000000 ] - [ -0.0008001800000000, 0.0000692200000000, 0.0002445200000000 ] - [ 0.0003446700000000, -0.0009072100000000, 0.0015231900000000 ] - [ -0.0008055300000000, 0.0001447700000000, 0.0003560000000000 ] - [ -0.0003255300000000, 0.0002532000000000, 0.0000475100000000 ] - [ -0.0010802300000000, -0.0011539400000000, 0.0002870600000000 ] - [ -0.0004585500000000, -0.0005759700000000, -0.0004742400000000 ] - [ -0.0003957600000000, -0.0004488200000000, -0.0006367300000000 ] - [ 0.0056623800000000, 0.0045786500000000, 0.0033884200000000 ] - [ -0.0001725100000000, 0.0001036300000000, -0.0000063700000000 ] - [ -0.0009356900000000, -0.0002501700000000, -0.0017851400000000 ] - [ -0.0001812500000000, 0.0001188900000000, -0.0001857900000000 ] - [ 0.0025782200000000, -0.0001027600000000, -0.0015985700000000 ] - [ 0.0004504700000000, -0.0003757500000000, 0.0002144200000000 ] - [ -0.0029610000000000, -0.0019455800000000, 0.0000057800000000 ] - [ 0.0004414300000000, -0.0003603700000000, 0.0002369300000000 ] - [ -0.0018966500000000, -0.0000164900000000, 0.0022860400000000 ] - [ -0.0001332400000000, 0.0001446400000000, 0.0001716600000000 ] - [ 0.0008073400000000, -0.0009217100000000, -0.0022235200000000 ] - [ -0.0000974400000000, 0.0001649900000000, -0.0000163400000000 ] - [ 0.0000388400000000, 0.0003011000000000, -0.0000931600000000 ] - [ -0.0006546400000000, -0.0009465800000000, -0.0001150900000000 ] - [ 0.0001386300000000, -0.0001511000000000, -0.0000714400000000 ] - [ 0.0014594900000000, 0.0019399800000000, -0.0006241600000000 ] - [ 0.0014646200000000, 0.0011843000000000, -0.0003910600000000 ] - [ 0.0004617000000000, 0.0004607300000000, 0.0002431600000000 ] - [ 0.0001846900000000, 0.0001844500000000, 0.0009428100000000 ] - [ 0.0003932400000000, 0.0007555400000000, 0.0003150200000000 ] - [ -0.0008133400000000, 0.0012537100000000, -0.0014189500000000 ] - [ 0.0004289700000000, 0.0005409900000000, -0.0003811600000000 ] - [ 0.0007611000000000, -0.0011638800000000, 0.0005941000000000 ] - [ 0.0005812200000000, 0.0009727200000000, -0.0002562700000000 ] - [ 0.0007086400000000, 0.0001736400000000, -0.0001072200000000 ] - [ -0.0004955000000000, 0.0060283600000000, 0.0030871700000000 ] - [ 0.0008349000000000, 0.0001734700000000, -0.0004938200000000 ] - [ 0.0009251600000000, -0.0007664600000000, -0.0020964300000000 ] - [ -0.0642466100000000, -0.0327167900000000, 0.1194865400000000 ] - [ -0.0002360800000000, 0.0002038700000000, -0.0000449600000000 ] - [ 0.0002782300000000, 0.0003218100000000, -0.0033044200000000 ] - [ -0.0002080600000000, 0.0002117500000000, -0.0001241300000000 ] - [ -0.0008227400000000, 0.0004282000000000, 0.0012035700000000 ] - [ -0.0004007200000000, 0.0005632000000000, 0.0002715200000000 ] - [ -0.0000411300000000, -0.0003586900000000, -0.0011035800000000 ] - [ -0.0002190300000000, -0.0001552500000000, -0.0002277600000000 ] - [ -0.0000545000000000, -0.0000049200000000, 0.0002948400000000 ] - [ -0.0001402200000000, -0.0001694100000000, 0.0001815900000000 ] - [ -0.0000910000000000, -0.0002627100000000, -0.0000576600000000 ] - [ -0.0002239100000000, 0.0000145400000000, -0.0000255700000000 ] - [ 0.0002294000000000, -0.0000054800000000, -0.0000577400000000 ] - [ -0.0022442200000000, -0.0080562100000000, -0.0204406900000000 ] - [ 0.0002050400000000, -0.0000426700000000, -0.0000574900000000 ] - [ -0.0015898300000000, 0.0059036700000000, -0.0209227000000000 ] - [ 0.0002616200000000, -0.0000208000000000, 0.0000196200000000 ] - [ 0.0004963700000000, -0.0002872400000000, -0.0005043200000000 ] - [ 0.0002384300000000, -0.0000501100000000, 0.0000832000000000 ] - [ 0.0007653300000000, 0.0002541500000000, 0.0007249300000000 ] - [ 0.0004982400000000, 0.0001563700000000, 0.0005550800000000 ] - [ -0.0001832000000000, 0.0002138400000000, 0.0001148800000000 ] - [ -0.0002280500000000, 0.0000912600000000, -0.0006254300000000 ] - [ -0.0002023400000000, 0.0001747600000000, 0.0000612100000000 ] - [ 0.0000102000000000, 0.0014475600000000, -0.0004079000000000 ] - [ 0.0002421600000000, -0.0000581200000000, 0.0000671400000000 ] - [ 0.0001452500000000, -0.0003837100000000, 0.0000715400000000 ] - [ -0.0000108200000000, 0.0006048800000000, -0.0004023800000000 ] - [ 0.0002667800000000, 0.0002453100000000, -0.0001186700000000 ] - [ 0.0003504200000000, -0.0000050000000000, -0.0001195500000000 ] - [ 0.0003380500000000, -0.0000154000000000, 0.0002087800000000 ] - [ 0.0002221000000000, 0.0002761300000000, 0.0002097300000000 ]